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 1dd1_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 RQSIKETPCW 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 0.000 175.528 175.510 0.030 0.000 1.280 285 N CA 0.000 53.066 53.050 0.027 0.000 0.885 285 N CB 0.000 38.498 38.487 0.018 0.000 1.341 286 G N 1.429 110.245 108.800 0.027 0.000 2.410 286 G HA2 -0.361 3.600 3.960 0.001 0.000 0.286 286 G HA3 -0.361 3.600 3.960 0.001 0.000 0.286 286 G C 0.867 175.771 174.900 0.007 0.000 0.884 286 G CA 0.785 45.899 45.100 0.024 0.000 1.130 286 G HN 0.859 nan 8.290 nan 0.000 0.492 287 H N -0.612 118.417 119.070 -0.069 0.000 2.423 287 H HA 0.036 4.593 4.556 0.001 0.000 0.297 287 H C 1.285 176.507 175.328 -0.178 0.000 1.075 287 H CA 1.153 57.136 56.048 -0.109 0.000 1.342 287 H CB 0.260 29.966 29.762 -0.092 0.000 1.395 287 H HN 0.423 nan 8.280 nan 0.000 0.530 288 L N 3.398 124.630 121.223 0.015 0.000 2.261 288 L HA 0.182 4.523 4.340 0.001 0.000 0.289 288 L C -0.603 176.142 176.870 -0.208 0.000 1.059 288 L CA -0.271 54.507 54.840 -0.104 0.000 0.816 288 L CB 1.099 43.145 42.059 -0.022 0.000 1.191 288 L HN 0.052 nan 8.230 nan 0.000 0.431 289 Q N 4.446 124.062 119.800 -0.307 0.000 2.243 289 Q HA 0.317 4.658 4.340 0.001 0.000 0.252 289 Q C -0.840 175.053 176.000 -0.177 0.000 0.909 289 Q CA -0.175 55.510 55.803 -0.197 0.000 0.922 289 Q CB 1.339 29.974 28.738 -0.172 0.000 1.215 289 Q HN 0.551 nan 8.270 nan 0.000 0.427 290 H N 2.298 121.355 119.070 -0.021 0.000 2.519 290 H HA 0.267 4.823 4.556 0.001 0.000 0.316 290 H C -0.541 174.771 175.328 -0.026 0.000 1.065 290 H CA -0.346 55.778 56.048 0.127 0.000 1.264 290 H CB 0.785 30.647 29.762 0.167 0.000 1.413 290 H HN 0.498 nan 8.280 nan 0.000 0.465 291 H N 3.623 122.885 119.070 0.319 0.000 2.632 291 H HA 0.189 4.746 4.556 0.001 0.000 0.258 291 H C -2.229 173.291 175.328 0.320 0.000 1.278 291 H CA -1.604 54.580 56.048 0.228 0.000 1.352 291 H CB 0.951 30.790 29.762 0.129 0.000 1.418 291 H HN 0.485 nan 8.280 nan 0.000 0.513 292 P HA 0.169 nan 4.420 nan 0.000 0.278 292 P C -2.621 174.742 177.300 0.105 0.000 1.266 292 P CA -1.860 61.258 63.100 0.031 0.000 0.807 292 P CB 1.077 32.614 31.700 -0.271 0.000 1.094 293 P HA 0.242 nan 4.420 nan 0.000 0.271 293 P C -0.628 176.719 177.300 0.078 0.000 1.216 293 P CA 0.296 63.465 63.100 0.115 0.000 0.771 293 P CB 0.355 32.120 31.700 0.109 0.000 0.864 294 M N 3.796 123.459 119.600 0.104 0.000 1.949 294 M HA 0.242 4.723 4.480 0.001 0.000 0.234 294 M C -2.200 174.158 176.300 0.097 0.000 0.855 294 M CA -1.585 53.764 55.300 0.082 0.000 0.800 294 M CB 1.424 34.072 32.600 0.079 0.000 1.697 294 M HN 0.198 nan 8.290 nan 0.000 0.357 295 P HA 0.123 nan 4.420 nan 0.000 0.261 295 P C -2.130 175.211 177.300 0.070 0.000 1.183 295 P CA -0.415 62.730 63.100 0.075 0.000 0.761 295 P CB -0.279 31.452 31.700 0.050 0.000 0.785 312 P HA 0.108 nan 4.420 nan 0.000 0.272 312 P C -2.435 174.867 177.300 0.004 0.000 1.243 312 P CA -0.668 62.435 63.100 0.006 0.000 0.803 312 P CB -0.318 31.386 31.700 0.008 0.000 0.974 313 P HA 0.021 nan 4.420 nan 0.000 0.266 313 P C 0.699 177.994 177.300 -0.008 0.000 1.195 313 P CA 0.324 63.423 63.100 -0.003 0.000 0.768 313 P CB 0.612 32.314 31.700 0.004 0.000 0.838 314 I N 0.148 120.699 120.570 -0.032 0.000 2.286 314 I HA -0.159 4.011 4.170 0.001 0.000 0.248 314 I C 1.543 177.626 176.117 -0.056 0.000 1.115 314 I CA 1.547 62.810 61.300 -0.062 0.000 1.392 314 I CB -0.205 37.692 38.000 -0.172 0.000 1.065 314 I HN 0.413 nan 8.210 nan 0.000 0.418 315 S N -0.380 115.295 115.700 -0.041 0.000 2.627 315 S HA 0.359 4.830 4.470 0.001 0.000 0.283 315 S C 0.139 174.761 174.600 0.036 0.000 1.127 315 S CA -0.790 57.412 58.200 0.004 0.000 0.863 315 S CB 1.298 64.502 63.200 0.006 0.000 1.121 315 S HN 0.101 nan 8.310 nan 0.000 0.479 316 N N 0.900 119.633 118.700 0.055 0.000 2.230 316 N HA 0.065 4.806 4.740 0.001 0.000 0.202 316 N C -0.218 175.338 175.510 0.077 0.000 1.119 316 N CA 0.012 53.091 53.050 0.048 0.000 0.851 316 N CB -0.143 38.359 38.487 0.025 0.000 0.990 316 N HN 0.717 nan 8.380 nan 0.000 0.497 317 H N 2.137 121.204 119.070 -0.005 0.000 2.928 317 H HA 0.077 4.634 4.556 0.001 0.000 0.338 317 H C -2.015 173.314 175.328 0.002 0.000 1.047 317 H CA -0.923 55.124 56.048 -0.003 0.000 1.435 317 H CB 0.640 30.398 29.762 -0.008 0.000 1.428 317 H HN -0.056 nan 8.280 nan 0.000 0.590 318 P HA 0.014 nan 4.420 nan 0.000 0.265 318 P C -1.071 176.322 177.300 0.156 0.000 1.193 318 P CA 0.027 63.226 63.100 0.164 0.000 0.765 318 P CB 0.603 32.373 31.700 0.116 0.000 0.823 319 A N 5.641 128.512 122.820 0.085 0.000 2.520 319 A HA 0.276 4.597 4.320 0.001 0.000 0.235 319 A C -1.843 175.779 177.584 0.064 0.000 1.065 319 A CA -0.622 51.453 52.037 0.064 0.000 0.764 319 A CB -1.261 17.767 19.000 0.047 0.000 1.002 319 A HN 0.425 nan 8.150 nan 0.000 0.502 320 P HA 0.148 nan 4.420 nan 0.000 0.272 320 P C 0.607 177.922 177.300 0.025 0.000 1.240 320 P CA -0.313 62.842 63.100 0.093 0.000 0.791 320 P CB 0.575 32.391 31.700 0.192 0.000 0.978 321 E N -0.316 119.843 120.200 -0.068 0.000 2.230 321 E HA -0.067 4.284 4.350 0.001 0.000 0.192 321 E C -0.457 175.828 176.600 -0.525 0.000 0.987 321 E CA 0.678 56.871 56.400 -0.344 0.000 0.841 321 E CB 0.114 29.495 29.700 -0.531 0.000 0.783 321 E HN 0.411 nan 8.360 nan 0.000 0.481 322 Y N -0.410 119.925 120.300 0.058 0.000 2.406 322 Y HA 0.154 4.705 4.550 0.001 0.000 0.340 322 Y C 0.357 176.185 175.900 -0.119 0.000 0.975 322 Y CA -1.337 56.703 58.100 -0.101 0.000 1.056 322 Y CB 0.720 39.014 38.460 -0.276 0.000 1.210 322 Y HN 0.091 nan 8.280 nan 0.000 0.448 323 W N 1.428 122.719 121.300 -0.014 0.000 2.905 323 W HA 0.325 4.986 4.660 0.001 0.000 0.251 323 W C -0.208 176.215 176.519 -0.160 0.000 1.305 323 W CA 0.008 57.331 57.345 -0.036 0.000 1.465 323 W CB -0.590 28.881 29.460 0.018 0.000 1.122 323 W HN 0.566 nan 8.180 nan 0.000 0.659 324 C N -0.411 118.426 119.300 -0.772 0.000 3.275 324 C HA 0.753 5.214 4.460 0.001 0.000 0.340 324 C C -0.683 173.882 174.990 -0.708 0.000 1.366 324 C CA -0.826 57.739 59.018 -0.755 0.000 1.227 324 C CB 1.533 28.854 27.740 -0.698 0.000 1.512 324 C HN 0.057 nan 8.230 nan 0.000 0.461 325 S N 0.685 116.179 115.700 -0.344 0.000 2.557 325 S HA 0.781 5.252 4.470 0.001 0.000 0.291 325 S C -0.940 173.611 174.600 -0.082 0.000 1.116 325 S CA -0.384 57.685 58.200 -0.217 0.000 0.992 325 S CB 1.052 64.209 63.200 -0.072 0.000 1.028 325 S HN 0.703 nan 8.310 nan 0.000 0.484 326 I N 2.190 122.714 120.570 -0.077 0.000 2.433 326 I HA 0.709 4.879 4.170 0.001 0.000 0.292 326 I C -0.148 176.018 176.117 0.082 0.000 1.001 326 I CA -0.825 60.512 61.300 0.061 0.000 1.119 326 I CB 1.759 39.833 38.000 0.123 0.000 1.289 326 I HN 0.672 nan 8.210 nan 0.000 0.438 327 A N 5.556 128.489 122.820 0.187 0.000 2.319 327 A HA 0.546 4.867 4.320 0.001 0.000 0.310 327 A C -1.300 176.398 177.584 0.189 0.000 1.152 327 A CA -0.429 51.679 52.037 0.119 0.000 0.783 327 A CB 0.761 19.810 19.000 0.082 0.000 1.184 327 A HN 0.620 nan 8.150 nan 0.000 0.474 328 Y N 2.442 122.735 120.300 -0.013 0.000 2.304 328 Y HA 0.666 5.216 4.550 0.001 0.000 0.328 328 Y C -1.455 174.174 175.900 -0.451 0.000 1.123 328 Y CA -0.935 57.114 58.100 -0.086 0.000 1.218 328 Y CB 0.509 38.922 38.460 -0.079 0.000 1.207 328 Y HN 0.509 nan 8.280 nan 0.000 0.495 329 F N 3.197 122.421 119.950 -1.210 0.000 2.565 329 F HA 0.432 4.960 4.527 0.000 0.000 0.313 329 F C -0.658 174.454 175.800 -1.146 0.000 1.091 329 F CA -1.047 56.196 58.000 -1.262 0.000 0.915 329 F CB 2.107 40.007 39.000 -1.833 0.000 1.208 329 F HN 0.398 nan 8.300 nan 0.000 0.453 330 E N 4.027 123.938 120.200 -0.481 0.000 2.267 330 E HA 0.513 4.863 4.350 0.001 0.000 0.248 330 E C -0.259 176.353 176.600 0.019 0.000 0.899 330 E CA -0.410 55.871 56.400 -0.198 0.000 0.764 330 E CB 1.676 31.281 29.700 -0.160 0.000 1.227 330 E HN 0.746 nan 8.360 nan 0.000 0.421 331 M N 1.743 121.456 119.600 0.188 0.000 7.319 331 M HA -0.272 4.209 4.480 0.001 0.000 0.328 331 M C -0.340 176.155 176.300 0.326 0.000 0.480 331 M CA 2.330 57.757 55.300 0.212 0.000 1.311 331 M CB -0.608 32.049 32.600 0.096 0.000 0.421 331 M HN 0.651 nan 8.290 nan 0.000 0.511 332 D N 0.842 121.360 120.400 0.196 0.000 2.462 332 D HA 0.371 5.012 4.640 0.001 0.000 0.221 332 D C -0.330 176.097 176.300 0.211 0.000 1.173 332 D CA 0.215 54.349 54.000 0.223 0.000 0.831 332 D CB -0.060 40.809 40.800 0.115 0.000 1.001 332 D HN 0.244 nan 8.370 nan 0.000 0.499 333 V N 1.101 121.106 119.914 0.151 0.000 2.459 333 V HA 0.210 4.330 4.120 0.001 0.000 0.295 333 V C 0.026 176.042 176.094 -0.130 0.000 1.029 333 V CA -0.900 61.427 62.300 0.046 0.000 0.874 333 V CB 1.960 33.802 31.823 0.032 0.000 0.985 333 V HN 0.145 nan 8.190 nan 0.000 0.438 334 Q N 3.392 122.998 119.800 -0.324 0.000 2.267 334 Q HA 0.531 4.872 4.340 0.001 0.000 0.255 334 Q C -1.347 174.393 176.000 -0.432 0.000 0.923 334 Q CA -0.304 55.003 55.803 -0.828 0.000 0.925 334 Q CB 1.633 29.797 28.738 -0.955 0.000 1.195 334 Q HN 0.588 nan 8.270 nan 0.000 0.417 335 V N 4.212 123.881 119.914 -0.408 0.000 2.459 335 V HA 0.719 4.840 4.120 0.001 0.000 0.295 335 V C 0.484 176.584 176.094 0.011 0.000 1.029 335 V CA 0.432 62.658 62.300 -0.122 0.000 0.874 335 V CB 0.764 32.582 31.823 -0.008 0.000 0.985 335 V HN 1.114 nan 8.190 nan 0.000 0.438 336 G N 4.501 113.307 108.800 0.009 0.000 2.760 336 G HA2 -0.104 3.856 3.960 0.001 0.000 0.246 336 G HA3 -0.104 3.856 3.960 0.001 0.000 0.246 336 G C -0.595 174.309 174.900 0.006 0.000 1.359 336 G CA -0.616 44.517 45.100 0.054 0.000 0.861 336 G HN 0.628 nan 8.290 nan 0.000 0.541 337 E N -0.502 119.712 120.200 0.022 0.000 2.280 337 E HA 0.536 4.886 4.350 0.001 0.000 0.261 337 E C 0.450 177.006 176.600 -0.073 0.000 1.088 337 E CA -0.325 56.047 56.400 -0.046 0.000 0.915 337 E CB 0.711 30.375 29.700 -0.060 0.000 1.141 337 E HN 0.507 nan 8.360 nan 0.000 0.433 338 T N 1.527 115.997 114.554 -0.141 0.000 2.851 338 T HA 0.156 4.507 4.350 0.001 0.000 0.298 338 T C -0.309 174.212 174.700 -0.298 0.000 0.977 338 T CA -0.041 61.945 62.100 -0.190 0.000 1.126 338 T CB -0.184 68.569 68.868 -0.192 0.000 0.916 338 T HN 0.191 nan 8.240 nan 0.000 0.529 339 F N 3.983 123.574 119.950 -0.599 0.000 2.411 339 F HA 0.397 4.924 4.527 0.001 0.000 0.350 339 F C 0.422 175.877 175.800 -0.575 0.000 1.114 339 F CA -0.607 56.941 58.000 -0.753 0.000 1.135 339 F CB 0.525 38.664 39.000 -1.434 0.000 1.120 339 F HN 0.337 nan 8.300 nan 0.000 0.495 340 K N 5.598 125.415 120.400 -0.970 0.000 2.323 340 K HA 0.541 4.861 4.320 0.001 0.000 0.259 340 K C -1.366 174.744 176.600 -0.817 0.000 0.947 340 K CA -0.961 54.780 56.287 -0.910 0.000 0.819 340 K CB 2.315 34.022 32.500 -1.322 0.000 1.109 340 K HN 0.327 nan 8.250 nan 0.000 0.429 341 V N 4.715 124.327 119.914 -0.503 0.000 2.370 341 V HA 0.222 4.342 4.120 0.001 0.000 0.279 341 V C -2.239 173.874 176.094 0.031 0.000 1.029 341 V CA -2.355 59.797 62.300 -0.247 0.000 0.870 341 V CB 1.016 32.596 31.823 -0.405 0.000 0.984 341 V HN 0.611 nan 8.190 nan 0.000 0.451 342 P HA 0.111 nan 4.420 nan 0.000 0.267 342 P C 0.802 178.275 177.300 0.288 0.000 1.200 342 P CA 0.231 63.462 63.100 0.218 0.000 0.772 342 P CB 0.600 32.380 31.700 0.133 0.000 0.855 343 S N 0.565 116.402 115.700 0.228 0.000 2.469 343 S HA -0.111 4.359 4.470 0.001 0.000 0.238 343 S C 1.682 176.403 174.600 0.200 0.000 0.998 343 S CA 1.304 59.688 58.200 0.307 0.000 0.957 343 S CB -0.596 62.694 63.200 0.150 0.000 0.764 343 S HN 0.472 nan 8.310 nan 0.000 0.514 344 S N 0.265 116.053 115.700 0.146 0.000 2.453 344 S HA -0.006 4.464 4.470 0.001 0.000 0.231 344 S C 0.785 175.462 174.600 0.129 0.000 1.005 344 S CA 0.407 58.667 58.200 0.099 0.000 0.949 344 S CB -0.176 63.064 63.200 0.068 0.000 0.774 344 S HN 0.516 nan 8.310 nan 0.000 0.510 345 C N 3.840 123.271 119.300 0.219 0.000 2.170 345 C HA 0.320 4.781 4.460 0.001 0.000 0.339 345 C C -0.907 174.305 174.990 0.370 0.000 1.056 345 C CA -1.830 57.337 59.018 0.248 0.000 1.535 345 C CB 0.188 28.079 27.740 0.253 0.000 1.785 345 C HN 0.409 nan 8.230 nan 0.000 0.440 346 P HA -0.089 nan 4.420 nan 0.000 0.221 346 P C 0.125 177.475 177.300 0.082 0.000 1.145 346 P CA 1.394 64.457 63.100 -0.061 0.000 0.795 346 P CB 0.499 32.124 31.700 -0.124 0.000 0.775 347 I N -0.362 120.343 120.570 0.224 0.000 2.474 347 I HA 0.388 4.558 4.170 0.001 0.000 0.294 347 I C -0.332 175.984 176.117 0.332 0.000 1.005 347 I CA -1.126 60.334 61.300 0.268 0.000 1.113 347 I CB 2.903 40.995 38.000 0.154 0.000 1.289 347 I HN -0.318 nan 8.210 nan 0.000 0.436 348 V N 4.824 124.954 119.914 0.360 0.000 2.789 348 V HA 0.581 4.702 4.120 0.001 0.000 0.311 348 V C -0.600 175.612 176.094 0.196 0.000 1.073 348 V CA 0.019 62.481 62.300 0.270 0.000 0.921 348 V CB 2.534 34.513 31.823 0.261 0.000 1.009 348 V HN 0.812 nan 8.190 nan 0.000 0.426 349 T N 5.577 120.207 114.554 0.127 0.000 2.797 349 T HA 0.590 4.941 4.350 0.001 0.000 0.279 349 T C -0.703 174.016 174.700 0.031 0.000 0.991 349 T CA -0.321 61.838 62.100 0.097 0.000 0.979 349 T CB 1.445 70.365 68.868 0.087 0.000 0.943 349 T HN 0.553 nan 8.240 nan 0.000 0.444 350 V N 4.846 124.789 119.914 0.050 0.000 2.304 350 V HA 0.401 4.522 4.120 0.001 0.000 0.278 350 V C -0.404 175.624 176.094 -0.109 0.000 1.018 350 V CA -0.899 61.377 62.300 -0.040 0.000 0.814 350 V CB 0.778 32.666 31.823 0.109 0.000 1.021 350 V HN 1.014 nan 8.190 nan 0.000 0.440 351 D N 3.083 123.340 120.400 -0.238 0.000 2.553 351 D HA 0.554 5.194 4.640 0.001 0.000 0.249 351 D C 0.909 176.891 176.300 -0.529 0.000 1.062 351 D CA -0.352 53.450 54.000 -0.331 0.000 1.085 351 D CB 1.712 42.391 40.800 -0.202 0.000 1.350 351 D HN 0.344 nan 8.370 nan 0.000 0.575 352 G N -1.366 107.034 108.800 -0.667 0.000 3.448 352 G HA2 0.173 4.134 3.960 0.001 0.000 0.261 352 G HA3 0.173 4.134 3.960 0.001 0.000 0.261 352 G C -0.330 174.245 174.900 -0.542 0.000 1.173 352 G CA -0.282 44.438 45.100 -0.632 0.000 0.835 352 G HN 0.335 nan 8.290 nan 0.000 0.534 353 Y N -0.898 119.278 120.300 -0.208 0.000 2.576 353 Y HA 0.315 4.865 4.550 0.001 0.000 0.406 353 Y C 1.693 177.503 175.900 -0.152 0.000 1.381 353 Y CA -0.331 57.679 58.100 -0.149 0.000 1.763 353 Y CB 0.901 39.298 38.460 -0.105 0.000 1.736 353 Y HN -0.003 nan 8.280 nan 0.000 0.634 354 V N -3.264 116.712 119.914 0.103 0.000 3.398 354 V HA 0.179 4.300 4.120 0.001 0.000 0.298 354 V C -0.209 175.889 176.094 0.008 0.000 1.496 354 V CA -0.209 62.097 62.300 0.010 0.000 1.044 354 V CB 0.298 32.122 31.823 0.003 0.000 0.880 354 V HN 0.633 nan 8.190 nan 0.000 0.443 355 D N 3.953 124.367 120.400 0.022 0.000 2.434 355 D HA 0.138 4.779 4.640 0.001 0.000 0.252 355 D C -1.213 175.110 176.300 0.039 0.000 1.185 355 D CA -0.913 53.101 54.000 0.023 0.000 0.886 355 D CB 2.090 42.905 40.800 0.026 0.000 1.148 355 D HN 0.308 nan 8.370 nan 0.000 0.483 356 P HA 0.003 nan 4.420 nan 0.000 0.245 356 P C 0.044 177.400 177.300 0.094 0.000 1.206 356 P CA -0.159 62.979 63.100 0.063 0.000 0.781 356 P CB 0.321 32.044 31.700 0.039 0.000 0.994 357 S N 0.152 115.903 115.700 0.086 0.000 2.568 357 S HA 0.348 4.818 4.470 0.001 0.000 0.282 357 S C 1.417 176.120 174.600 0.171 0.000 1.338 357 S CA -0.022 58.237 58.200 0.097 0.000 1.045 357 S CB 0.679 63.923 63.200 0.074 0.000 0.873 357 S HN 0.204 nan 8.310 nan 0.000 0.516 358 G N 0.813 109.702 108.800 0.150 0.000 3.022 358 G HA2 0.547 4.507 3.960 0.001 0.000 0.157 358 G HA3 0.547 4.507 3.960 0.001 0.000 0.157 358 G C 0.880 175.932 174.900 0.252 0.000 1.691 358 G CA 0.113 45.341 45.100 0.213 0.000 1.079 358 G HN 1.345 nan 8.290 nan 0.000 0.549 359 G N 0.348 109.231 108.800 0.138 0.000 2.588 359 G HA2 -0.269 3.692 3.960 0.001 0.000 0.273 359 G HA3 -0.269 3.692 3.960 0.001 0.000 0.273 359 G C 0.651 175.724 174.900 0.289 0.000 1.211 359 G CA 1.348 46.544 45.100 0.161 0.000 0.958 359 G HN 1.382 nan 8.290 nan 0.000 0.543 360 D N 0.483 121.042 120.400 0.264 0.000 2.462 360 D HA 0.357 4.998 4.640 0.001 0.000 0.221 360 D C 0.834 177.254 176.300 0.200 0.000 1.173 360 D CA 0.095 54.251 54.000 0.261 0.000 0.831 360 D CB 0.311 41.228 40.800 0.196 0.000 1.001 360 D HN 0.621 nan 8.370 nan 0.000 0.499 361 R N 0.413 121.028 120.500 0.192 0.000 2.510 361 R HA 0.304 4.645 4.340 0.001 0.000 0.294 361 R C -1.873 174.362 176.300 -0.108 0.000 1.056 361 R CA -0.784 55.342 56.100 0.043 0.000 0.918 361 R CB 0.824 31.169 30.300 0.075 0.000 1.187 361 R HN -0.047 nan 8.270 nan 0.000 0.437 362 F N 5.843 125.421 119.950 -0.620 0.000 2.313 362 F HA 0.386 4.913 4.527 0.001 0.000 0.369 362 F C -0.850 174.697 175.800 -0.423 0.000 1.109 362 F CA -1.497 55.974 58.000 -0.881 0.000 1.132 362 F CB 0.453 38.656 39.000 -1.329 0.000 1.291 362 F HN 0.426 nan 8.300 nan 0.000 0.496 363 C N 7.535 126.718 119.300 -0.196 0.000 2.303 363 C HA 0.275 4.736 4.460 0.001 0.000 0.341 363 C C 1.372 176.062 174.990 -0.501 0.000 1.244 363 C CA -0.721 58.116 59.018 -0.303 0.000 1.765 363 C CB 0.118 27.797 27.740 -0.102 0.000 2.379 363 C HN 0.723 nan 8.230 nan 0.000 0.530 364 L N 3.133 123.926 121.223 -0.716 0.000 2.558 364 L HA 0.172 4.512 4.340 0.001 0.000 0.225 364 L C 2.360 178.900 176.870 -0.550 0.000 1.128 364 L CA 1.059 55.380 54.840 -0.865 0.000 0.868 364 L CB -1.326 39.995 42.059 -1.229 0.000 1.006 364 L HN 0.959 nan 8.230 nan 0.000 0.454 365 G N -0.291 108.281 108.800 -0.379 0.000 2.422 365 G HA2 -0.224 3.736 3.960 0.001 0.000 0.218 365 G HA3 -0.224 3.736 3.960 0.001 0.000 0.218 365 G C 1.376 176.180 174.900 -0.160 0.000 1.140 365 G CA 0.604 45.557 45.100 -0.244 0.000 0.775 365 G HN 0.500 nan 8.290 nan 0.000 0.545 366 Q N 0.520 120.239 119.800 -0.135 0.000 2.389 366 Q HA 0.138 4.478 4.340 0.001 0.000 0.204 366 Q C 1.048 177.004 176.000 -0.074 0.000 0.944 366 Q CA -0.081 55.673 55.803 -0.081 0.000 0.908 366 Q CB -0.536 28.174 28.738 -0.048 0.000 1.002 366 Q HN 0.381 nan 8.270 nan 0.000 0.493 367 L N 2.477 123.638 121.223 -0.104 0.000 2.485 367 L HA 0.104 4.444 4.340 0.001 0.000 0.275 367 L C 0.209 177.060 176.870 -0.032 0.000 1.207 367 L CA -0.032 54.773 54.840 -0.058 0.000 0.855 367 L CB 0.464 42.482 42.059 -0.068 0.000 1.114 367 L HN 0.015 nan 8.230 nan 0.000 0.485 368 S N 1.920 117.609 115.700 -0.018 0.000 2.638 368 S HA 0.513 4.984 4.470 0.001 0.000 0.298 368 S C -0.443 174.145 174.600 -0.021 0.000 1.111 368 S CA -0.735 57.451 58.200 -0.023 0.000 1.027 368 S CB 1.678 64.858 63.200 -0.034 0.000 1.064 368 S HN 0.653 nan 8.310 nan 0.000 0.525 369 N N 0.629 119.309 118.700 -0.034 0.000 2.616 369 N HA 0.100 4.840 4.740 0.001 0.000 0.281 369 N C 0.215 175.669 175.510 -0.094 0.000 1.145 369 N CA -0.554 52.465 53.050 -0.051 0.000 0.919 369 N CB 1.084 39.567 38.487 -0.006 0.000 1.509 369 N HN 0.337 nan 8.380 nan 0.000 0.537 370 V N 1.055 120.847 119.914 -0.203 0.000 2.867 370 V HA -0.021 4.099 4.120 0.001 0.000 0.260 370 V C 0.880 176.805 176.094 -0.282 0.000 1.099 370 V CA 1.350 63.485 62.300 -0.275 0.000 1.122 370 V CB -0.681 30.906 31.823 -0.392 0.000 0.708 370 V HN 0.622 nan 8.190 nan 0.000 0.490 371 H N 0.075 119.138 119.070 -0.011 0.000 2.586 371 H HA 0.371 4.927 4.556 0.001 0.000 0.273 371 H C 1.250 176.576 175.328 -0.004 0.000 0.997 371 H CA -0.237 55.807 56.048 -0.007 0.000 1.177 371 H CB 0.051 29.808 29.762 -0.008 0.000 1.471 371 H HN 0.488 nan 8.280 nan 0.000 0.538 372 R N 2.251 122.794 120.500 0.072 0.000 2.697 372 R HA 0.020 4.361 4.340 0.001 0.000 0.265 372 R C 0.200 176.527 176.300 0.045 0.000 1.009 372 R CA 0.627 56.757 56.100 0.049 0.000 1.099 372 R CB 0.481 30.794 30.300 0.022 0.000 0.965 372 R HN 0.285 nan 8.270 nan 0.000 0.428 373 T N -1.156 113.422 114.554 0.040 0.000 2.883 373 T HA 0.163 4.514 4.350 0.001 0.000 0.284 373 T C 0.894 175.609 174.700 0.025 0.000 1.041 373 T CA -0.830 61.290 62.100 0.033 0.000 1.007 373 T CB 1.526 70.415 68.868 0.035 0.000 1.220 373 T HN 0.723 nan 8.240 nan 0.000 0.552 374 E N 0.179 120.393 120.200 0.022 0.000 2.077 374 E HA -0.092 4.258 4.350 0.001 0.000 0.193 374 E C 2.319 178.933 176.600 0.023 0.000 0.989 374 E CA 1.271 57.682 56.400 0.018 0.000 0.800 374 E CB -0.593 29.118 29.700 0.018 0.000 0.746 374 E HN 0.743 nan 8.360 nan 0.000 0.452 375 A N 1.004 123.842 122.820 0.030 0.000 1.908 375 A HA -0.199 4.122 4.320 0.001 0.000 0.218 375 A C 2.161 179.771 177.584 0.043 0.000 1.181 375 A CA 1.535 53.596 52.037 0.039 0.000 0.627 375 A CB -0.644 18.379 19.000 0.039 0.000 0.818 375 A HN 0.361 nan 8.150 nan 0.000 0.445 376 I N -0.817 119.778 120.570 0.041 0.000 2.286 376 I HA -0.207 3.964 4.170 0.001 0.000 0.245 376 I C 2.467 178.602 176.117 0.029 0.000 1.104 376 I CA 1.361 62.690 61.300 0.048 0.000 1.397 376 I CB -0.490 37.540 38.000 0.050 0.000 1.072 376 I HN 0.428 nan 8.210 nan 0.000 0.417 377 E N 0.768 120.976 120.200 0.012 0.000 2.077 377 E HA -0.194 4.156 4.350 0.001 0.000 0.193 377 E C 2.311 178.889 176.600 -0.037 0.000 0.989 377 E CA 0.884 57.275 56.400 -0.015 0.000 0.800 377 E CB -0.073 29.617 29.700 -0.016 0.000 0.746 377 E HN 0.400 nan 8.360 nan 0.000 0.452 378 R N 0.313 120.804 120.500 -0.014 0.000 2.120 378 R HA -0.101 4.239 4.340 0.001 0.000 0.234 378 R C 2.265 178.554 176.300 -0.018 0.000 1.123 378 R CA 1.042 57.132 56.100 -0.018 0.000 0.975 378 R CB -0.178 30.142 30.300 0.034 0.000 0.866 378 R HN 0.107 nan 8.270 nan 0.000 0.446 379 A N 1.063 123.897 122.820 0.023 0.000 1.874 379 A HA -0.114 4.207 4.320 0.001 0.000 0.214 379 A C 2.009 179.580 177.584 -0.021 0.000 1.189 379 A CA 0.831 52.903 52.037 0.059 0.000 0.615 379 A CB -0.276 18.780 19.000 0.093 0.000 0.830 379 A HN 0.183 nan 8.150 nan 0.000 0.443 380 R N -0.899 119.569 120.500 -0.052 0.000 2.211 380 R HA -0.130 4.210 4.340 0.001 0.000 0.240 380 R C 1.815 177.987 176.300 -0.214 0.000 1.144 380 R CA 1.128 57.152 56.100 -0.127 0.000 0.992 380 R CB -0.527 29.708 30.300 -0.108 0.000 0.869 380 R HN 0.423 nan 8.270 nan 0.000 0.462 381 L N 0.363 121.432 121.223 -0.256 0.000 2.127 381 L HA -0.189 4.152 4.340 0.001 0.000 0.211 381 L C 1.450 178.010 176.870 -0.516 0.000 1.089 381 L CA 1.869 56.467 54.840 -0.403 0.000 0.757 381 L CB -0.306 41.438 42.059 -0.524 0.000 0.899 381 L HN 0.269 nan 8.230 nan 0.000 0.434 382 H N -1.869 117.086 119.070 -0.191 0.000 2.549 382 H HA 0.243 4.799 4.556 0.001 0.000 0.279 382 H C 2.113 177.292 175.328 -0.248 0.000 1.018 382 H CA 0.137 56.006 56.048 -0.298 0.000 1.175 382 H CB 0.371 29.764 29.762 -0.614 0.000 1.485 382 H HN 0.355 nan 8.280 nan 0.000 0.543 383 I N 0.232 120.696 120.570 -0.176 0.000 2.252 383 I HA -0.146 4.024 4.170 0.001 0.000 0.245 383 I C 2.059 178.037 176.117 -0.232 0.000 1.102 383 I CA 0.992 62.142 61.300 -0.248 0.000 1.385 383 I CB -0.327 37.354 38.000 -0.532 0.000 1.064 383 I HN 0.337 nan 8.210 nan 0.000 0.414 384 G N 1.658 110.269 108.800 -0.316 0.000 2.672 384 G HA2 -0.389 3.572 3.960 0.001 0.000 0.324 384 G HA3 -0.389 3.572 3.960 0.001 0.000 0.324 384 G C 1.005 175.647 174.900 -0.429 0.000 1.286 384 G CA 0.621 45.508 45.100 -0.355 0.000 1.004 384 G HN 0.233 nan 8.290 nan 0.000 0.548 385 K N 2.673 122.989 120.400 -0.140 0.000 2.360 385 K HA 0.023 4.344 4.320 0.001 0.000 0.201 385 K C 2.041 178.629 176.600 -0.020 0.000 1.046 385 K CA 1.814 58.094 56.287 -0.012 0.000 0.940 385 K CB -1.026 31.532 32.500 0.097 0.000 0.748 385 K HN 1.946 nan 8.250 nan 0.000 0.465 386 G N 0.727 109.506 108.800 -0.034 0.000 2.550 386 G HA2 -0.347 3.614 3.960 0.001 0.000 0.277 386 G HA3 -0.347 3.614 3.960 0.001 0.000 0.277 386 G C 0.000 175.033 174.900 0.221 0.000 1.190 386 G CA 0.643 45.791 45.100 0.079 0.000 0.971 386 G HN 0.479 nan 8.290 nan 0.000 0.559 387 V N -3.795 116.270 119.914 0.252 0.000 3.181 387 V HA 0.881 5.001 4.120 0.001 0.000 0.308 387 V C -0.560 175.652 176.094 0.196 0.000 1.214 387 V CA -0.605 61.828 62.300 0.222 0.000 1.053 387 V CB 1.882 33.836 31.823 0.218 0.000 1.069 387 V HN 1.107 nan 8.190 nan 0.000 0.441 388 Q N 1.236 121.158 119.800 0.203 0.000 2.340 388 Q HA 0.707 5.048 4.340 0.001 0.000 0.268 388 Q C -1.583 174.577 176.000 0.267 0.000 1.031 388 Q CA -0.666 55.267 55.803 0.216 0.000 0.804 388 Q CB 2.556 31.411 28.738 0.195 0.000 1.286 388 Q HN 0.750 nan 8.270 nan 0.000 0.448 389 L N 1.987 123.393 121.223 0.306 0.000 2.296 389 L HA 0.518 4.859 4.340 0.001 0.000 0.286 389 L C -0.269 176.866 176.870 0.443 0.000 1.023 389 L CA -0.412 54.662 54.840 0.390 0.000 0.812 389 L CB 1.613 43.930 42.059 0.431 0.000 1.223 389 L HN 0.568 nan 8.230 nan 0.000 0.421 390 E N 2.111 122.521 120.200 0.350 0.000 2.238 390 E HA 0.338 4.689 4.350 0.001 0.000 0.267 390 E C -1.674 174.876 176.600 -0.083 0.000 0.887 390 E CA -0.668 55.828 56.400 0.160 0.000 0.769 390 E CB 2.494 32.310 29.700 0.194 0.000 1.187 390 E HN 0.638 nan 8.360 nan 0.000 0.416 391 C N 5.261 124.258 119.300 -0.504 0.000 2.271 391 C HA 0.514 4.975 4.460 0.001 0.000 0.323 391 C C -0.632 174.145 174.990 -0.355 0.000 1.245 391 C CA -0.489 58.099 59.018 -0.718 0.000 1.548 391 C CB -0.874 25.803 27.740 -1.772 0.000 2.214 391 C HN 0.661 nan 8.230 nan 0.000 0.477 392 K N 4.193 124.512 120.400 -0.135 0.000 2.156 392 K HA 0.672 4.993 4.320 0.001 0.000 0.250 392 K C 0.913 177.484 176.600 -0.048 0.000 0.955 392 K CA 0.481 56.715 56.287 -0.089 0.000 0.855 392 K CB 1.601 34.075 32.500 -0.044 0.000 1.101 392 K HN 1.106 nan 8.250 nan 0.000 0.434 393 G N 1.567 110.336 108.800 -0.051 0.000 2.596 393 G HA2 -0.399 3.561 3.960 0.001 0.000 0.295 393 G HA3 -0.399 3.561 3.960 0.001 0.000 0.295 393 G C 0.838 175.719 174.900 -0.032 0.000 1.240 393 G CA 0.737 45.820 45.100 -0.028 0.000 0.985 393 G HN 0.793 nan 8.290 nan 0.000 0.555 394 E N 0.308 120.503 120.200 -0.009 0.000 2.072 394 E HA 0.222 4.572 4.350 0.001 0.000 0.190 394 E C 1.828 178.441 176.600 0.023 0.000 0.982 394 E CA 1.313 57.714 56.400 0.001 0.000 0.803 394 E CB -0.303 29.399 29.700 0.003 0.000 0.755 394 E HN 1.308 nan 8.360 nan 0.000 0.453 395 G N 0.751 109.582 108.800 0.051 0.000 5.540 395 G HA2 0.030 3.991 3.960 0.001 0.000 0.197 395 G HA3 0.030 3.991 3.960 0.001 0.000 0.197 395 G C -1.147 173.888 174.900 0.225 0.000 0.747 395 G CA -0.561 44.614 45.100 0.125 0.000 0.706 395 G HN 0.017 nan 8.290 nan 0.000 0.292 396 D N 0.245 120.727 120.400 0.136 0.000 2.344 396 D HA 0.569 5.210 4.640 0.001 0.000 0.244 396 D C 0.072 176.507 176.300 0.224 0.000 1.134 396 D CA 0.198 54.299 54.000 0.168 0.000 0.930 396 D CB 2.198 43.067 40.800 0.114 0.000 1.175 396 D HN 0.021 nan 8.370 nan 0.000 0.437 397 V N 1.428 121.481 119.914 0.232 0.000 2.686 397 V HA 0.447 4.567 4.120 0.001 0.000 0.306 397 V C -1.142 175.018 176.094 0.109 0.000 1.065 397 V CA -0.859 61.583 62.300 0.238 0.000 0.894 397 V CB 1.422 33.397 31.823 0.253 0.000 1.004 397 V HN 0.507 nan 8.190 nan 0.000 0.424 398 W N 2.637 123.932 121.300 -0.008 0.000 2.761 398 W HA 0.819 5.480 4.660 0.001 0.000 0.340 398 W C -0.610 175.931 176.519 0.037 0.000 1.072 398 W CA -0.778 56.521 57.345 -0.078 0.000 1.215 398 W CB 1.874 31.201 29.460 -0.221 0.000 1.420 398 W HN 0.315 nan 8.180 nan 0.000 0.519 399 V N 2.587 122.626 119.914 0.208 0.000 2.680 399 V HA 0.609 4.730 4.120 0.001 0.000 0.309 399 V C -0.545 175.740 176.094 0.318 0.000 1.052 399 V CA -1.411 61.023 62.300 0.223 0.000 0.908 399 V CB 1.879 33.763 31.823 0.103 0.000 1.001 399 V HN 0.498 nan 8.190 nan 0.000 0.431 400 R N 2.967 123.671 120.500 0.340 0.000 2.473 400 R HA 0.451 4.792 4.340 0.001 0.000 0.303 400 R C -0.981 175.455 176.300 0.227 0.000 1.002 400 R CA -0.381 55.936 56.100 0.363 0.000 0.884 400 R CB 1.162 31.686 30.300 0.372 0.000 1.173 400 R HN 0.798 nan 8.270 nan 0.000 0.464 401 C N 6.698 126.113 119.300 0.191 0.000 2.520 401 C HA 0.209 4.669 4.460 0.001 0.000 0.369 401 C C 1.156 176.235 174.990 0.148 0.000 1.244 401 C CA -0.566 58.544 59.018 0.153 0.000 1.677 401 C CB -0.838 26.974 27.740 0.119 0.000 2.324 401 C HN 0.886 nan 8.230 nan 0.000 0.557 402 L N 4.880 126.191 121.223 0.146 0.000 2.416 402 L HA 0.188 4.528 4.340 0.001 0.000 0.216 402 L C 1.814 178.759 176.870 0.125 0.000 1.098 402 L CA 1.048 55.963 54.840 0.124 0.000 0.840 402 L CB -0.974 41.155 42.059 0.116 0.000 0.981 402 L HN 0.750 nan 8.230 nan 0.000 0.462 403 S N -0.482 115.305 115.700 0.144 0.000 2.589 403 S HA -0.029 4.441 4.470 0.001 0.000 0.265 403 S C 0.999 175.701 174.600 0.170 0.000 1.342 403 S CA -0.345 57.948 58.200 0.155 0.000 1.005 403 S CB 0.549 63.867 63.200 0.197 0.000 0.909 403 S HN 0.255 nan 8.310 nan 0.000 0.555 404 D N 0.483 121.014 120.400 0.219 0.000 2.289 404 D HA 0.120 4.760 4.640 0.001 0.000 0.207 404 D C 0.092 176.483 176.300 0.151 0.000 0.966 404 D CA 1.058 55.177 54.000 0.199 0.000 0.868 404 D CB -0.103 40.845 40.800 0.247 0.000 0.943 404 D HN 0.533 nan 8.370 nan 0.000 0.514 405 H N -0.632 118.492 119.070 0.089 0.000 2.595 405 H HA 0.651 5.207 4.556 0.001 0.000 0.346 405 H C 0.060 175.413 175.328 0.041 0.000 1.181 405 H CA -0.942 55.150 56.048 0.074 0.000 1.242 405 H CB 1.059 30.881 29.762 0.100 0.000 1.652 405 H HN -0.118 nan 8.280 nan 0.000 0.548 406 A N 1.051 123.910 122.820 0.063 0.000 2.406 406 A HA 0.436 4.756 4.320 0.001 0.000 0.243 406 A C -0.391 177.101 177.584 -0.154 0.000 1.082 406 A CA -0.249 51.664 52.037 -0.207 0.000 0.786 406 A CB 0.244 18.908 19.000 -0.561 0.000 1.029 406 A HN 0.409 nan 8.150 nan 0.000 0.495 407 V N 1.122 120.830 119.914 -0.343 0.000 2.588 407 V HA 0.494 4.614 4.120 0.001 0.000 0.304 407 V C -1.377 174.453 176.094 -0.440 0.000 1.042 407 V CA -0.263 61.909 62.300 -0.212 0.000 0.877 407 V CB 1.446 33.188 31.823 -0.136 0.000 0.996 407 V HN 0.666 nan 8.190 nan 0.000 0.425 408 F N 4.405 124.302 119.950 -0.087 0.000 2.388 408 F HA 0.597 5.125 4.527 0.002 0.000 0.358 408 F C 0.157 175.956 175.800 -0.002 0.000 1.122 408 F CA -0.710 57.221 58.000 -0.114 0.000 1.056 408 F CB 1.556 40.433 39.000 -0.206 0.000 1.155 408 F HN 0.123 nan 8.300 nan 0.000 0.461 409 V N 3.305 123.263 119.914 0.072 0.000 2.547 409 V HA 0.384 4.504 4.120 0.001 0.000 0.299 409 V C -0.365 175.831 176.094 0.170 0.000 1.040 409 V CA -0.856 61.511 62.300 0.111 0.000 0.913 409 V CB 1.788 33.606 31.823 -0.009 0.000 0.992 409 V HN 0.710 nan 8.190 nan 0.000 0.449 410 Q N 2.522 122.447 119.800 0.208 0.000 2.348 410 Q HA 0.621 4.962 4.340 0.001 0.000 0.265 410 Q C -0.873 175.122 176.000 -0.008 0.000 0.998 410 Q CA -0.115 55.784 55.803 0.159 0.000 0.831 410 Q CB 1.549 30.419 28.738 0.221 0.000 1.251 410 Q HN 0.814 nan 8.270 nan 0.000 0.456 411 S N 3.069 118.716 115.700 -0.087 0.000 2.566 411 S HA 0.300 4.771 4.470 0.001 0.000 0.273 411 S C -0.574 173.939 174.600 -0.146 0.000 1.157 411 S CA -0.459 57.669 58.200 -0.120 0.000 0.938 411 S CB 0.687 63.842 63.200 -0.075 0.000 1.087 411 S HN 0.680 nan 8.310 nan 0.000 0.474 412 Y N 2.728 123.093 120.300 0.108 0.000 2.314 412 Y HA -0.007 4.543 4.550 0.001 0.000 0.293 412 Y C 1.985 177.921 175.900 0.059 0.000 1.129 412 Y CA 1.652 59.805 58.100 0.087 0.000 1.201 412 Y CB -0.604 37.921 38.460 0.108 0.000 0.999 412 Y HN 0.912 nan 8.280 nan 0.000 0.541 413 Y N 0.344 120.701 120.300 0.095 0.000 2.145 413 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 413 Y C 1.940 177.782 175.900 -0.096 0.000 1.145 413 Y CA 1.556 59.639 58.100 -0.027 0.000 1.148 413 Y CB -0.649 37.759 38.460 -0.086 0.000 0.981 413 Y HN 0.037 nan 8.280 nan 0.000 0.507 414 L N -0.168 120.879 121.223 -0.294 0.000 2.201 414 L HA -0.173 4.168 4.340 0.001 0.000 0.212 414 L C 1.964 178.671 176.870 -0.270 0.000 1.105 414 L CA 1.145 55.665 54.840 -0.534 0.000 0.775 414 L CB -0.577 40.849 42.059 -1.056 0.000 0.913 414 L HN 0.240 nan 8.230 nan 0.000 0.440 415 D N 0.200 120.547 120.400 -0.089 0.000 2.084 415 D HA -0.196 4.445 4.640 0.001 0.000 0.196 415 D C 2.179 178.482 176.300 0.004 0.000 0.985 415 D CA 1.137 55.186 54.000 0.081 0.000 0.826 415 D CB -0.065 40.811 40.800 0.126 0.000 0.978 415 D HN 0.207 nan 8.370 nan 0.000 0.456 416 R N 0.995 121.470 120.500 -0.042 0.000 2.105 416 R HA -0.138 4.202 4.340 0.001 0.000 0.239 416 R C 1.826 178.044 176.300 -0.137 0.000 1.135 416 R CA 1.259 57.316 56.100 -0.072 0.000 0.967 416 R CB 0.088 30.348 30.300 -0.067 0.000 0.861 416 R HN -0.005 nan 8.270 nan 0.000 0.442 417 E N 0.321 120.365 120.200 -0.259 0.000 2.106 417 E HA -0.113 4.237 4.350 0.001 0.000 0.192 417 E C 1.716 178.246 176.600 -0.116 0.000 0.984 417 E CA 1.354 57.600 56.400 -0.256 0.000 0.806 417 E CB -0.169 29.272 29.700 -0.431 0.000 0.750 417 E HN 0.520 nan 8.360 nan 0.000 0.458 418 A N 0.047 122.836 122.820 -0.051 0.000 2.238 418 A HA 0.264 4.584 4.320 0.001 0.000 0.208 418 A C 1.587 179.160 177.584 -0.019 0.000 1.177 418 A CA 0.966 53.003 52.037 -0.001 0.000 0.804 418 A CB -0.280 18.774 19.000 0.090 0.000 0.823 418 A HN 0.255 nan 8.150 nan 0.000 0.482 419 G N -0.663 108.120 108.800 -0.028 0.000 2.198 419 G HA2 -0.224 3.737 3.960 0.001 0.000 0.257 419 G HA3 -0.224 3.737 3.960 0.001 0.000 0.257 419 G C 0.093 174.984 174.900 -0.015 0.000 1.042 419 G CA 0.244 45.331 45.100 -0.023 0.000 0.791 419 G HN 0.452 nan 8.290 nan 0.000 0.502 420 R N -0.232 120.263 120.500 -0.008 0.000 2.720 420 R HA 0.765 5.106 4.340 0.001 0.000 0.272 420 R C 0.693 176.999 176.300 0.009 0.000 0.991 420 R CA -0.097 55.994 56.100 -0.014 0.000 1.010 420 R CB 1.176 31.448 30.300 -0.047 0.000 1.141 420 R HN 0.696 nan 8.270 nan 0.000 0.494 421 A N 3.299 126.125 122.820 0.010 0.000 2.531 421 A HA 0.241 4.562 4.320 0.001 0.000 0.236 421 A C -1.974 175.654 177.584 0.073 0.000 1.062 421 A CA -0.808 51.250 52.037 0.035 0.000 0.760 421 A CB -0.511 18.509 19.000 0.033 0.000 0.995 421 A HN 0.327 nan 8.150 nan 0.000 0.501 422 P HA 0.184 nan 4.420 nan 0.000 0.261 422 P C 1.062 178.541 177.300 0.298 0.000 1.183 422 P CA 2.026 65.279 63.100 0.255 0.000 0.761 422 P CB 0.435 32.241 31.700 0.177 0.000 0.785 423 G N 2.963 111.920 108.800 0.261 0.000 2.184 423 G HA2 -0.271 3.689 3.960 0.001 0.000 0.264 423 G HA3 -0.271 3.689 3.960 0.001 0.000 0.264 423 G C 0.406 175.340 174.900 0.056 0.000 0.975 423 G CA 0.275 45.440 45.100 0.109 0.000 0.642 423 G HN 0.602 nan 8.290 nan 0.000 0.536 424 D N 0.838 121.246 120.400 0.014 0.000 3.139 424 D HA 0.634 5.275 4.640 0.001 0.000 0.268 424 D C 0.387 176.454 176.300 -0.388 0.000 1.322 424 D CA 0.881 54.839 54.000 -0.070 0.000 0.940 424 D CB -0.375 40.424 40.800 -0.002 0.000 1.050 424 D HN 1.190 nan 8.370 nan 0.000 0.503 425 A N -0.194 122.292 122.820 -0.557 0.000 2.581 425 A HA 0.528 4.848 4.320 0.001 0.000 0.294 425 A C -1.775 175.456 177.584 -0.588 0.000 1.035 425 A CA -0.706 50.828 52.037 -0.839 0.000 0.684 425 A CB 1.062 19.744 19.000 -0.529 0.000 1.282 425 A HN 0.038 nan 8.150 nan 0.000 0.417 426 V N 1.863 121.389 119.914 -0.647 0.000 2.588 426 V HA 0.529 4.649 4.120 0.001 0.000 0.304 426 V C -1.105 174.662 176.094 -0.545 0.000 1.042 426 V CA -0.508 61.468 62.300 -0.540 0.000 0.877 426 V CB 1.821 33.192 31.823 -0.754 0.000 0.996 426 V HN 0.913 nan 8.190 nan 0.000 0.425 427 H N 2.643 121.604 119.070 -0.181 0.000 2.581 427 H HA 0.386 4.943 4.556 0.001 0.000 0.308 427 H C -0.027 175.192 175.328 -0.181 0.000 1.040 427 H CA -0.442 55.548 56.048 -0.097 0.000 1.231 427 H CB 0.910 30.587 29.762 -0.142 0.000 1.396 427 H HN 0.506 nan 8.280 nan 0.000 0.467 428 K N 4.665 124.972 120.400 -0.154 0.000 2.310 428 K HA 0.142 4.462 4.320 0.001 0.000 0.290 428 K C -0.630 175.783 176.600 -0.313 0.000 1.077 428 K CA -0.462 55.515 56.287 -0.516 0.000 0.922 428 K CB 0.204 32.312 32.500 -0.653 0.000 1.057 428 K HN 0.520 nan 8.250 nan 0.000 0.479 429 I N 5.939 126.292 120.570 -0.360 0.000 2.312 429 I HA 0.109 4.280 4.170 0.001 0.000 0.291 429 I C 0.013 176.010 176.117 -0.200 0.000 1.031 429 I CA -0.565 60.654 61.300 -0.135 0.000 1.293 429 I CB 0.021 37.961 38.000 -0.100 0.000 1.403 429 I HN 0.531 nan 8.210 nan 0.000 0.484 430 Y N 7.046 127.344 120.300 -0.003 0.000 2.326 430 Y HA 0.210 4.761 4.550 0.001 0.000 0.333 430 Y C -1.714 174.210 175.900 0.040 0.000 1.240 430 Y CA -1.682 56.424 58.100 0.010 0.000 1.365 430 Y CB 0.130 38.614 38.460 0.040 0.000 1.289 430 Y HN 0.413 nan 8.280 nan 0.000 0.548 431 P HA -0.091 nan 4.420 nan 0.000 0.262 431 P C 0.321 177.713 177.300 0.152 0.000 1.182 431 P CA 1.859 65.045 63.100 0.144 0.000 0.761 431 P CB 0.674 32.447 31.700 0.123 0.000 0.795 432 S N 0.804 116.588 115.700 0.139 0.000 2.524 432 S HA -0.248 4.222 4.470 0.001 0.000 0.254 432 S C 0.586 175.286 174.600 0.167 0.000 1.258 432 S CA 0.570 58.849 58.200 0.132 0.000 1.448 432 S CB -2.457 60.806 63.200 0.105 0.000 1.806 432 S HN 0.750 nan 8.310 nan 0.000 0.630 433 A N 0.993 123.930 122.820 0.195 0.000 2.445 433 A HA 0.557 4.878 4.320 0.001 0.000 0.242 433 A C -0.307 177.462 177.584 0.309 0.000 1.075 433 A CA 0.660 52.835 52.037 0.231 0.000 0.777 433 A CB 0.080 19.217 19.000 0.229 0.000 1.013 433 A HN 1.528 nan 8.150 nan 0.000 0.493 434 Y N 2.486 122.889 120.300 0.172 0.000 2.594 434 Y HA 0.560 5.111 4.550 0.001 0.000 0.338 434 Y C -1.269 174.810 175.900 0.298 0.000 1.019 434 Y CA -1.344 56.894 58.100 0.231 0.000 1.306 434 Y CB 0.341 38.929 38.460 0.214 0.000 1.094 434 Y HN 0.498 nan 8.280 nan 0.000 0.534 435 I N 4.116 124.692 120.570 0.010 0.000 2.648 435 I HA 0.393 4.563 4.170 0.001 0.000 0.304 435 I C -0.392 175.433 176.117 -0.487 0.000 1.009 435 I CA -1.050 60.148 61.300 -0.170 0.000 1.114 435 I CB 1.819 39.750 38.000 -0.114 0.000 1.293 435 I HN 0.375 nan 8.210 nan 0.000 0.449 436 K N 3.331 123.194 120.400 -0.895 0.000 2.258 436 K HA 0.405 4.726 4.320 0.001 0.000 0.284 436 K C 0.326 176.610 176.600 -0.528 0.000 1.051 436 K CA -0.232 55.265 56.287 -1.317 0.000 0.923 436 K CB 0.908 32.437 32.500 -1.618 0.000 1.046 436 K HN 0.579 nan 8.250 nan 0.000 0.474 437 V N 1.790 121.471 119.914 -0.389 0.000 3.605 437 V HA 0.400 4.521 4.120 0.001 0.000 0.284 437 V C -0.336 175.762 176.094 0.007 0.000 1.386 437 V CA -0.284 61.951 62.300 -0.107 0.000 1.053 437 V CB -0.458 31.324 31.823 -0.068 0.000 0.857 437 V HN 0.637 nan 8.190 nan 0.000 0.436 438 F N 1.107 120.778 119.950 -0.464 0.000 2.623 438 F HA 0.655 5.183 4.527 0.001 0.000 0.323 438 F C -1.617 173.829 175.800 -0.589 0.000 1.158 438 F CA -1.014 56.731 58.000 -0.425 0.000 1.030 438 F CB 1.862 40.782 39.000 -0.133 0.000 1.280 438 F HN 0.088 nan 8.300 nan 0.000 0.474 439 D N 5.325 124.915 120.400 -1.351 0.000 2.381 439 D HA 0.307 4.947 4.640 0.001 0.000 0.235 439 D C 0.554 176.233 176.300 -1.034 0.000 1.068 439 D CA -0.475 52.951 54.000 -0.957 0.000 0.832 439 D CB 1.540 41.901 40.800 -0.732 0.000 1.101 439 D HN 0.572 nan 8.370 nan 0.000 0.515 440 L N 4.642 125.494 121.223 -0.619 0.000 1.994 440 L HA -0.007 4.334 4.340 0.001 0.000 0.208 440 L C 2.207 178.973 176.870 -0.173 0.000 1.071 440 L CA 1.692 56.347 54.840 -0.307 0.000 0.745 440 L CB -0.442 41.623 42.059 0.010 0.000 0.892 440 L HN 0.461 nan 8.230 nan 0.000 0.431 441 R N -0.554 119.874 120.500 -0.121 0.000 2.113 441 R HA -0.239 4.102 4.340 0.001 0.000 0.244 441 R C 2.448 178.747 176.300 -0.002 0.000 1.142 441 R CA 2.106 58.193 56.100 -0.022 0.000 0.953 441 R CB -0.674 29.611 30.300 -0.025 0.000 0.860 441 R HN 0.596 nan 8.270 nan 0.000 0.438 442 Q N -0.377 119.372 119.800 -0.085 0.000 2.079 442 Q HA -0.176 4.164 4.340 0.001 0.000 0.200 442 Q C 2.260 178.237 176.000 -0.038 0.000 0.974 442 Q CA 1.853 57.627 55.803 -0.048 0.000 0.840 442 Q CB -0.433 28.287 28.738 -0.030 0.000 0.898 442 Q HN 0.546 nan 8.270 nan 0.000 0.430 443 C N 0.526 119.760 119.300 -0.111 0.000 2.425 443 C HA -0.168 4.293 4.460 0.001 0.000 0.277 443 C C 2.736 177.782 174.990 0.094 0.000 1.280 443 C CA 1.513 60.528 59.018 -0.005 0.000 1.744 443 C CB -1.211 26.532 27.740 0.006 0.000 1.989 443 C HN 0.690 nan 8.230 nan 0.000 0.491 444 H N 0.717 119.778 119.070 -0.014 0.000 2.353 444 H HA -0.013 4.543 4.556 0.001 0.000 0.300 444 H C 2.448 177.776 175.328 0.001 0.000 1.090 444 H CA 2.060 58.113 56.048 0.008 0.000 1.327 444 H CB -0.266 29.500 29.762 0.006 0.000 1.383 444 H HN 0.512 nan 8.280 nan 0.000 0.508 445 R N -0.477 119.995 120.500 -0.048 0.000 2.092 445 R HA -0.118 4.223 4.340 0.001 0.000 0.231 445 R C 2.331 178.579 176.300 -0.085 0.000 1.119 445 R CA 1.274 57.306 56.100 -0.113 0.000 0.970 445 R CB -0.133 30.138 30.300 -0.048 0.000 0.864 445 R HN 0.317 nan 8.270 nan 0.000 0.440 446 Q N 1.590 121.365 119.800 -0.042 0.000 2.020 446 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 446 Q C 2.157 178.130 176.000 -0.045 0.000 0.982 446 Q CA 2.171 57.951 55.803 -0.038 0.000 0.838 446 Q CB -0.207 28.517 28.738 -0.023 0.000 0.899 446 Q HN 0.441 nan 8.270 nan 0.000 0.423 447 M N -1.150 118.434 119.600 -0.026 0.000 2.117 447 M HA -0.182 4.298 4.480 0.001 0.000 0.262 447 M C 2.047 178.322 176.300 -0.042 0.000 1.065 447 M CA 1.925 57.215 55.300 -0.017 0.000 1.114 447 M CB -0.616 32.006 32.600 0.036 0.000 1.361 447 M HN 0.101 nan 8.290 nan 0.000 0.408 448 Q N 0.665 120.407 119.800 -0.095 0.000 2.030 448 Q HA -0.255 4.085 4.340 0.001 0.000 0.204 448 Q C 2.322 178.281 176.000 -0.070 0.000 0.986 448 Q CA 2.412 58.151 55.803 -0.107 0.000 0.843 448 Q CB -0.268 28.349 28.738 -0.203 0.000 0.904 448 Q HN 0.733 nan 8.270 nan 0.000 0.420 449 Q N 0.420 120.177 119.800 -0.072 0.000 2.119 449 Q HA -0.222 4.119 4.340 0.001 0.000 0.201 449 Q C 2.010 177.987 176.000 -0.038 0.000 0.972 449 Q CA 1.399 57.172 55.803 -0.050 0.000 0.847 449 Q CB 0.070 28.779 28.738 -0.049 0.000 0.903 449 Q HN 0.324 nan 8.270 nan 0.000 0.433 450 Q N -0.953 118.823 119.800 -0.041 0.000 2.172 450 Q HA -0.086 4.254 4.340 0.001 0.000 0.200 450 Q C 1.780 177.764 176.000 -0.025 0.000 0.964 450 Q CA 1.087 56.868 55.803 -0.036 0.000 0.855 450 Q CB -0.069 28.640 28.738 -0.049 0.000 0.918 450 Q HN 0.490 nan 8.270 nan 0.000 0.444 451 A N 0.381 123.189 122.820 -0.021 0.000 1.930 451 A HA 0.048 4.369 4.320 0.001 0.000 0.215 451 A C 2.207 179.786 177.584 -0.007 0.000 1.176 451 A CA 1.160 53.192 52.037 -0.008 0.000 0.632 451 A CB -0.658 18.342 19.000 0.001 0.000 0.819 451 A HN 0.485 nan 8.150 nan 0.000 0.445 452 A N -0.070 122.741 122.820 -0.014 0.000 1.972 452 A HA -0.114 4.206 4.320 0.001 0.000 0.219 452 A C 2.399 179.977 177.584 -0.010 0.000 1.169 452 A CA 2.443 54.473 52.037 -0.012 0.000 0.635 452 A CB -1.195 17.793 19.000 -0.020 0.000 0.810 452 A HN 0.757 nan 8.150 nan 0.000 0.446 453 T N -3.356 111.190 114.554 -0.013 0.000 3.043 453 T HA 0.305 4.656 4.350 0.001 0.000 0.263 453 T C 1.762 176.457 174.700 -0.007 0.000 1.094 453 T CA 1.259 63.352 62.100 -0.011 0.000 1.127 453 T CB -0.202 68.657 68.868 -0.014 0.000 0.905 453 T HN 0.464 nan 8.240 nan 0.000 0.490 454 A N 0.946 123.762 122.820 -0.006 0.000 2.016 454 A HA 0.132 4.453 4.320 0.001 0.000 0.217 454 A C 2.296 179.881 177.584 0.001 0.000 1.162 454 A CA 1.048 53.084 52.037 -0.003 0.000 0.662 454 A CB -0.639 18.360 19.000 -0.002 0.000 0.812 454 A HN 0.597 nan 8.150 nan 0.000 0.450 455 Q N -0.886 118.915 119.800 0.001 0.000 2.435 455 Q HA 0.110 4.451 4.340 0.001 0.000 0.207 455 Q C 1.605 177.606 176.000 0.002 0.000 0.956 455 Q CA 0.867 56.672 55.803 0.004 0.000 0.917 455 Q CB -0.083 28.659 28.738 0.006 0.000 0.997 455 Q HN 0.608 nan 8.270 nan 0.000 0.497 456 A N -0.522 122.298 122.820 -0.000 0.000 2.167 456 A HA 0.365 4.685 4.320 0.001 0.000 0.208 456 A C 1.899 179.483 177.584 -0.001 0.000 1.198 456 A CA 0.557 52.593 52.037 -0.001 0.000 0.863 456 A CB -0.017 18.982 19.000 -0.002 0.000 0.904 456 A HN 0.352 nan 8.150 nan 0.000 0.484 457 A N 0.004 122.823 122.820 -0.001 0.000 2.248 457 A HA 0.329 4.649 4.320 0.001 0.000 0.210 457 A C 1.995 179.579 177.584 0.001 0.000 1.174 457 A CA 1.292 53.328 52.037 -0.000 0.000 0.750 457 A CB -0.594 18.406 19.000 -0.001 0.000 0.780 457 A HN 0.921 nan 8.150 nan 0.000 0.478 458 A N -0.445 122.376 122.820 0.001 0.000 2.167 458 A HA 0.345 4.665 4.320 0.001 0.000 0.214 458 A C 2.291 179.876 177.584 0.002 0.000 1.151 458 A CA 1.278 53.317 52.037 0.002 0.000 0.735 458 A CB -0.636 18.366 19.000 0.003 0.000 0.802 458 A HN 0.898 nan 8.150 nan 0.000 0.467 459 A N 0.771 123.592 122.820 0.001 0.000 1.884 459 A HA 0.185 4.505 4.320 0.001 0.000 0.219 459 A C 1.903 179.487 177.584 0.001 0.000 1.197 459 A CA 1.545 53.583 52.037 0.001 0.000 0.637 459 A CB -1.467 17.534 19.000 0.000 0.000 0.827 459 A HN 1.597 nan 8.150 nan 0.000 0.450 488 A N 0.500 123.321 122.820 0.001 0.000 2.024 488 A HA 0.343 4.664 4.320 0.001 0.000 0.220 488 A C 1.531 179.114 177.584 -0.002 0.000 1.164 488 A CA 1.885 53.921 52.037 -0.001 0.000 0.643 488 A CB -1.171 17.829 19.000 -0.001 0.000 0.806 488 A HN 1.840 nan 8.150 nan 0.000 0.451 489 G N 0.011 108.812 108.800 0.001 0.000 2.444 489 G HA2 0.463 4.424 3.960 0.001 0.000 0.303 489 G HA3 0.463 4.424 3.960 0.001 0.000 0.303 489 G C -0.185 174.716 174.900 0.002 0.000 1.032 489 G CA -0.380 44.721 45.100 0.002 0.000 1.137 489 G HN 0.336 nan 8.290 nan 0.000 0.430 490 I N 1.524 122.095 120.570 0.000 0.000 2.713 490 I HA 0.467 4.637 4.170 0.001 0.000 0.300 490 I C 1.253 177.374 176.117 0.006 0.000 1.009 490 I CA -0.346 60.955 61.300 0.001 0.000 1.305 490 I CB 1.691 39.687 38.000 -0.008 0.000 1.430 490 I HN 0.479 nan 8.210 nan 0.000 0.546 491 G N 2.097 110.903 108.800 0.009 0.000 2.642 491 G HA2 0.325 4.285 3.960 0.001 0.000 0.291 491 G HA3 0.325 4.285 3.960 0.001 0.000 0.291 491 G C 0.604 175.515 174.900 0.019 0.000 1.345 491 G CA -0.410 44.699 45.100 0.015 0.000 1.043 491 G HN 0.477 nan 8.290 nan 0.000 0.528 492 V N -0.158 119.771 119.914 0.026 0.000 2.343 492 V HA -0.114 4.007 4.120 0.001 0.000 0.247 492 V C 2.222 178.336 176.094 0.032 0.000 1.051 492 V CA 2.659 64.978 62.300 0.032 0.000 1.036 492 V CB -0.480 31.367 31.823 0.041 0.000 0.654 492 V HN 0.635 nan 8.190 nan 0.000 0.451 493 D N -0.248 120.172 120.400 0.034 0.000 2.263 493 D HA -0.142 4.498 4.640 0.001 0.000 0.208 493 D C 1.836 178.156 176.300 0.034 0.000 0.971 493 D CA 1.374 55.398 54.000 0.038 0.000 0.867 493 D CB -0.168 40.656 40.800 0.040 0.000 0.929 493 D HN 0.576 nan 8.370 nan 0.000 0.492 494 D N 0.135 120.549 120.400 0.022 0.000 2.137 494 D HA -0.028 4.612 4.640 0.001 0.000 0.202 494 D C 2.392 178.684 176.300 -0.012 0.000 0.970 494 D CA 0.319 54.323 54.000 0.008 0.000 0.837 494 D CB 0.134 40.932 40.800 -0.004 0.000 0.981 494 D HN 0.249 nan 8.370 nan 0.000 0.475 495 L N 1.087 122.308 121.223 -0.004 0.000 2.109 495 L HA -0.085 4.255 4.340 0.001 0.000 0.207 495 L C 2.666 179.545 176.870 0.015 0.000 1.086 495 L CA 0.745 55.581 54.840 -0.007 0.000 0.760 495 L CB -0.325 41.739 42.059 0.008 0.000 0.910 495 L HN 0.003 nan 8.230 nan 0.000 0.437 496 R N 0.508 121.024 120.500 0.026 0.000 2.152 496 R HA -0.167 4.174 4.340 0.001 0.000 0.232 496 R C 2.092 178.408 176.300 0.026 0.000 1.117 496 R CA 1.151 57.267 56.100 0.026 0.000 0.981 496 R CB -0.539 29.779 30.300 0.030 0.000 0.870 496 R HN 0.269 nan 8.270 nan 0.000 0.451 497 R N 0.807 121.340 120.500 0.056 0.000 2.193 497 R HA 0.002 4.343 4.340 0.001 0.000 0.229 497 R C 2.145 178.597 176.300 0.253 0.000 1.110 497 R CA 1.112 57.299 56.100 0.145 0.000 0.988 497 R CB -0.299 30.131 30.300 0.217 0.000 0.871 497 R HN 0.314 nan 8.270 nan 0.000 0.458 498 L N -0.578 120.722 121.223 0.130 0.000 2.217 498 L HA -0.144 4.197 4.340 0.001 0.000 0.211 498 L C 1.676 178.711 176.870 0.274 0.000 1.107 498 L CA 0.664 55.620 54.840 0.193 0.000 0.783 498 L CB -0.107 41.996 42.059 0.073 0.000 0.919 498 L HN 0.300 nan 8.230 nan 0.000 0.442 499 C N -0.479 118.897 119.300 0.128 0.000 2.673 499 C HA 0.347 4.808 4.460 0.001 0.000 0.274 499 C C 1.036 175.944 174.990 -0.136 0.000 1.276 499 C CA -0.725 58.300 59.018 0.011 0.000 1.701 499 C CB -1.271 26.480 27.740 0.018 0.000 1.836 499 C HN 0.181 nan 8.230 nan 0.000 0.596 500 I N 0.581 121.106 120.570 -0.076 0.000 2.603 500 I HA 0.504 4.674 4.170 0.001 0.000 0.300 500 I C -0.553 175.536 176.117 -0.046 0.000 1.017 500 I CA -0.456 60.760 61.300 -0.140 0.000 1.098 500 I CB 1.616 39.495 38.000 -0.201 0.000 1.279 500 I HN -0.056 nan 8.210 nan 0.000 0.437 501 L N 5.159 126.360 121.223 -0.036 0.000 2.370 501 L HA 0.649 4.990 4.340 0.001 0.000 0.266 501 L C -0.627 176.280 176.870 0.063 0.000 1.002 501 L CA -0.708 54.138 54.840 0.010 0.000 0.818 501 L CB 2.171 44.237 42.059 0.011 0.000 1.325 501 L HN 0.522 nan 8.230 nan 0.000 0.418 502 R N 3.385 123.928 120.500 0.072 0.000 2.673 502 R HA 0.796 5.137 4.340 0.001 0.000 0.281 502 R C -1.184 175.198 176.300 0.137 0.000 0.991 502 R CA -0.718 55.455 56.100 0.121 0.000 0.896 502 R CB 2.725 33.037 30.300 0.020 0.000 1.201 502 R HN 0.686 nan 8.270 nan 0.000 0.457 503 M N -0.606 119.088 119.600 0.157 0.000 2.421 503 M HA 0.491 4.972 4.480 0.001 0.000 0.287 503 M C -1.448 174.902 176.300 0.085 0.000 1.183 503 M CA -0.588 54.782 55.300 0.116 0.000 0.916 503 M CB 2.566 35.157 32.600 -0.015 0.000 1.701 503 M HN 0.423 nan 8.290 nan 0.000 0.470 504 S N 1.753 117.561 115.700 0.180 0.000 2.608 504 S HA 0.822 5.293 4.470 0.001 0.000 0.291 504 S C -1.378 173.269 174.600 0.078 0.000 1.146 504 S CA -0.486 57.834 58.200 0.201 0.000 1.043 504 S CB 0.759 64.149 63.200 0.316 0.000 1.037 504 S HN 0.541 nan 8.310 nan 0.000 0.520 505 F N 3.541 123.663 119.950 0.288 0.000 2.443 505 F HA 0.478 5.006 4.527 0.001 0.000 0.335 505 F C 1.236 177.173 175.800 0.230 0.000 1.104 505 F CA -0.289 57.849 58.000 0.230 0.000 1.013 505 F CB 1.319 40.413 39.000 0.158 0.000 1.136 505 F HN 0.478 nan 8.300 nan 0.000 0.470 506 V N -0.853 119.324 119.914 0.438 0.000 0.595 506 V HA -0.401 3.720 4.120 0.001 0.000 0.092 506 V C 0.414 176.716 176.094 0.347 0.000 1.786 506 V CA 1.568 64.081 62.300 0.355 0.000 3.384 506 V CB -1.349 30.608 31.823 0.222 0.000 0.670 506 V HN 0.694 nan 8.190 nan 0.000 0.691 507 K N 2.034 122.535 120.400 0.168 0.000 2.205 507 K HA 0.613 4.934 4.320 0.001 0.000 0.279 507 K C 0.254 176.503 176.600 -0.585 0.000 1.027 507 K CA 0.793 57.010 56.287 -0.117 0.000 0.932 507 K CB 1.237 33.708 32.500 -0.050 0.000 1.032 507 K HN 0.689 nan 8.250 nan 0.000 0.466 508 G N 1.380 109.279 108.800 -1.502 0.000 2.552 508 G HA2 0.642 4.603 3.960 0.001 0.000 0.318 508 G HA3 0.642 4.603 3.960 0.001 0.000 0.318 508 G C -1.254 172.884 174.900 -1.270 0.000 1.240 508 G CA -0.809 42.928 45.100 -2.273 0.000 1.002 508 G HN 0.692 nan 8.290 nan 0.000 0.493 509 W N -1.651 119.013 121.300 -1.060 0.000 3.062 509 W HA 0.804 5.464 4.660 0.001 0.000 0.336 509 W C 0.126 176.525 176.519 -0.199 0.000 1.224 509 W CA -0.725 56.305 57.345 -0.524 0.000 1.159 509 W CB 1.106 30.346 29.460 -0.368 0.000 1.454 509 W HN 1.572 nan 8.180 nan 0.000 0.569 510 G N 0.136 108.949 108.800 0.022 0.000 2.293 510 G HA2 0.015 3.976 3.960 0.001 0.000 0.282 510 G HA3 0.015 3.976 3.960 0.001 0.000 0.282 510 G C -2.444 172.386 174.900 -0.117 0.000 1.299 510 G CA -0.276 44.719 45.100 -0.174 0.000 1.018 510 G HN 0.496 nan 8.290 nan 0.000 0.478 511 P HA 0.049 nan 4.420 nan 0.000 0.221 511 P C 0.608 177.824 177.300 -0.140 0.000 1.150 511 P CA 1.746 64.738 63.100 -0.180 0.000 0.800 511 P CB 0.010 31.580 31.700 -0.217 0.000 0.787 512 D N -1.983 118.306 120.400 -0.184 0.000 2.355 512 D HA 0.018 4.658 4.640 0.001 0.000 0.218 512 D C 0.147 176.135 176.300 -0.521 0.000 1.004 512 D CA 0.803 54.594 54.000 -0.348 0.000 0.880 512 D CB -0.317 40.197 40.800 -0.476 0.000 0.911 512 D HN 0.287 nan 8.370 nan 0.000 0.528 513 Y N -0.908 119.330 120.300 -0.105 0.000 2.598 513 Y HA 0.308 4.859 4.550 0.001 0.000 0.340 513 Y C -1.547 174.316 175.900 -0.062 0.000 1.038 513 Y CA -2.383 55.666 58.100 -0.086 0.000 1.100 513 Y CB 1.344 39.731 38.460 -0.121 0.000 1.281 513 Y HN -0.274 nan 8.280 nan 0.000 0.488 514 P HA -0.053 nan 4.420 nan 0.000 0.230 514 P C -0.465 176.865 177.300 0.050 0.000 1.158 514 P CA 1.036 64.172 63.100 0.060 0.000 0.769 514 P CB 0.470 32.200 31.700 0.050 0.000 0.807 515 R N 0.207 120.751 120.500 0.073 0.000 2.393 515 R HA 0.291 4.631 4.340 0.001 0.000 0.310 515 R C 1.056 177.403 176.300 0.078 0.000 0.968 515 R CA -0.548 55.575 56.100 0.038 0.000 0.867 515 R CB 1.051 31.355 30.300 0.005 0.000 1.124 515 R HN -0.073 nan 8.270 nan 0.000 0.450 516 Q N 0.178 120.002 119.800 0.040 0.000 2.378 516 Q HA 0.141 4.481 4.340 0.001 0.000 0.216 516 Q C 0.286 176.352 176.000 0.109 0.000 0.892 516 Q CA 0.391 56.236 55.803 0.070 0.000 0.931 516 Q CB 1.098 29.843 28.738 0.012 0.000 1.086 516 Q HN 0.440 nan 8.270 nan 0.000 0.528 517 S N -0.303 115.346 115.700 -0.085 0.000 2.568 517 S HA 0.443 4.914 4.470 0.001 0.000 0.293 517 S C 0.526 174.579 174.600 -0.912 0.000 1.089 517 S CA -0.677 57.284 58.200 -0.398 0.000 0.945 517 S CB 1.220 64.233 63.200 -0.312 0.000 1.077 517 S HN 0.214 nan 8.310 nan 0.000 0.485 518 I N 3.010 122.589 120.570 -1.653 0.000 2.614 518 I HA 0.003 4.173 4.170 0.001 0.000 0.258 518 I C 2.086 177.289 176.117 -1.524 0.000 1.189 518 I CA 1.113 61.210 61.300 -2.005 0.000 1.462 518 I CB -0.138 36.412 38.000 -2.417 0.000 1.092 518 I HN 0.734 nan 8.210 nan 0.000 0.442 519 K N 0.870 120.633 120.400 -1.063 0.000 2.504 519 K HA -0.114 4.207 4.320 0.001 0.000 0.195 519 K C 1.164 177.614 176.600 -0.249 0.000 1.036 519 K CA 0.971 56.926 56.287 -0.553 0.000 0.984 519 K CB 0.131 32.428 32.500 -0.338 0.000 0.788 519 K HN 0.464 nan 8.250 nan 0.000 0.488 520 E N 0.303 120.312 120.200 -0.319 0.000 2.498 520 E HA -0.004 4.346 4.350 0.001 0.000 0.203 520 E C -0.256 176.278 176.600 -0.110 0.000 1.013 520 E CA -0.056 56.254 56.400 -0.150 0.000 0.927 520 E CB 0.911 30.534 29.700 -0.128 0.000 1.012 520 E HN 0.282 nan 8.360 nan 0.000 0.482 521 T N -0.874 113.571 114.554 -0.181 0.000 2.909 521 T HA 0.151 4.502 4.350 0.001 0.000 0.289 521 T C -1.570 173.196 174.700 0.109 0.000 1.005 521 T CA -1.851 60.210 62.100 -0.065 0.000 1.084 521 T CB 1.573 70.359 68.868 -0.137 0.000 0.975 521 T HN -0.224 nan 8.240 nan 0.000 0.509 522 P HA 0.020 nan 4.420 nan 0.000 0.216 522 P C -0.044 177.374 177.300 0.197 0.000 1.150 522 P CA 0.445 63.629 63.100 0.139 0.000 0.837 522 P CB -0.021 31.745 31.700 0.109 0.000 0.786 523 C N 1.118 120.598 119.300 0.300 0.000 2.505 523 C HA 0.593 5.054 4.460 0.001 0.000 0.342 523 C C -0.418 174.934 174.990 0.603 0.000 1.121 523 C CA -0.779 58.476 59.018 0.396 0.000 1.306 523 C CB 0.699 28.702 27.740 0.438 0.000 1.897 523 C HN 0.435 nan 8.230 nan 0.000 0.446 524 W N 2.803 124.243 121.300 0.232 0.000 3.074 524 W HA 0.829 5.489 4.660 0.000 0.000 0.332 524 W C -1.746 174.955 176.519 0.304 0.000 1.253 524 W CA -1.437 56.035 57.345 0.212 0.000 1.180 524 W CB 0.560 30.003 29.460 -0.027 0.000 1.445 524 W HN 0.703 nan 8.180 nan 0.000 0.573 525 I N -0.665 120.195 120.570 0.483 0.000 2.892 525 I HA 0.690 4.860 4.170 0.001 0.000 0.306 525 I C -1.042 175.310 176.117 0.392 0.000 1.078 525 I CA -1.024 60.502 61.300 0.377 0.000 1.032 525 I CB 2.679 40.923 38.000 0.406 0.000 1.229 525 I HN 0.531 nan 8.210 nan 0.000 0.435 526 E N 3.877 124.279 120.200 0.337 0.000 2.191 526 E HA 0.581 4.931 4.350 0.001 0.000 0.263 526 E C -1.713 175.064 176.600 0.294 0.000 0.881 526 E CA -0.772 55.822 56.400 0.324 0.000 0.757 526 E CB 1.908 31.812 29.700 0.340 0.000 1.147 526 E HN 0.607 nan 8.360 nan 0.000 0.414 527 I N 3.943 124.641 120.570 0.214 0.000 2.354 527 I HA 0.223 4.394 4.170 0.001 0.000 0.292 527 I C -0.646 175.561 176.117 0.150 0.000 0.989 527 I CA -0.521 60.877 61.300 0.163 0.000 1.188 527 I CB 1.200 39.248 38.000 0.081 0.000 1.342 527 I HN 0.509 nan 8.210 nan 0.000 0.457 528 H N 6.025 125.111 119.070 0.027 0.000 2.519 528 H HA 0.476 5.032 4.556 0.001 0.000 0.316 528 H C -0.909 174.467 175.328 0.081 0.000 1.065 528 H CA -0.573 55.515 56.048 0.066 0.000 1.264 528 H CB 1.054 30.891 29.762 0.125 0.000 1.413 528 H HN 0.263 nan 8.280 nan 0.000 0.465 529 L N 4.289 125.564 121.223 0.086 0.000 2.261 529 L HA 0.120 4.461 4.340 0.001 0.000 0.289 529 L C 1.389 178.397 176.870 0.230 0.000 1.059 529 L CA 0.365 55.254 54.840 0.081 0.000 0.816 529 L CB -0.013 41.934 42.059 -0.186 0.000 1.191 529 L HN 0.844 nan 8.230 nan 0.000 0.431 530 H N 1.578 120.701 119.070 0.088 0.000 2.357 530 H HA -0.143 4.413 4.556 0.001 0.000 0.301 530 H C 1.648 177.007 175.328 0.052 0.000 1.082 530 H CA 1.007 57.103 56.048 0.081 0.000 1.342 530 H CB 0.614 30.438 29.762 0.105 0.000 1.389 530 H HN 0.429 nan 8.280 nan 0.000 0.511 531 R N 1.519 122.147 120.500 0.212 0.000 2.096 531 R HA -0.066 4.275 4.340 0.001 0.000 0.235 531 R C 2.289 178.631 176.300 0.070 0.000 1.127 531 R CA 1.307 57.471 56.100 0.106 0.000 0.968 531 R CB -0.522 29.856 30.300 0.130 0.000 0.861 531 R HN 0.286 nan 8.270 nan 0.000 0.440 532 A N 0.069 122.962 122.820 0.123 0.000 1.929 532 A HA -0.021 4.299 4.320 0.001 0.000 0.216 532 A C 2.184 179.817 177.584 0.082 0.000 1.176 532 A CA 1.160 53.285 52.037 0.146 0.000 0.628 532 A CB -0.463 18.659 19.000 0.204 0.000 0.816 532 A HN 0.336 nan 8.150 nan 0.000 0.444 533 L N -0.758 120.496 121.223 0.052 0.000 2.093 533 L HA -0.228 4.112 4.340 0.001 0.000 0.208 533 L C 2.854 179.705 176.870 -0.032 0.000 1.085 533 L CA 1.289 56.139 54.840 0.017 0.000 0.755 533 L CB -0.530 41.533 42.059 0.007 0.000 0.904 533 L HN 0.488 nan 8.230 nan 0.000 0.435 534 Q N -0.086 119.663 119.800 -0.085 0.000 2.084 534 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 534 Q C 2.373 178.274 176.000 -0.165 0.000 0.978 534 Q CA 1.320 56.993 55.803 -0.216 0.000 0.844 534 Q CB -0.146 28.321 28.738 -0.450 0.000 0.898 534 Q HN 0.521 nan 8.270 nan 0.000 0.426 535 L N 0.228 121.395 121.223 -0.093 0.000 2.083 535 L HA -0.192 4.149 4.340 0.001 0.000 0.209 535 L C 2.372 179.278 176.870 0.059 0.000 1.083 535 L CA 0.422 55.255 54.840 -0.012 0.000 0.752 535 L CB -0.436 41.610 42.059 -0.022 0.000 0.899 535 L HN 0.272 nan 8.230 nan 0.000 0.433 536 L N 0.387 121.639 121.223 0.049 0.000 2.056 536 L HA -0.221 4.119 4.340 0.001 0.000 0.207 536 L C 1.999 178.879 176.870 0.017 0.000 1.078 536 L CA 2.004 56.877 54.840 0.055 0.000 0.749 536 L CB -0.701 41.389 42.059 0.052 0.000 0.901 536 L HN 0.186 nan 8.230 nan 0.000 0.433 537 D N -0.638 119.744 120.400 -0.030 0.000 2.123 537 D HA -0.278 4.362 4.640 0.001 0.000 0.196 537 D C 2.157 178.322 176.300 -0.225 0.000 0.992 537 D CA 1.489 55.423 54.000 -0.110 0.000 0.833 537 D CB -0.039 40.685 40.800 -0.126 0.000 0.954 537 D HN 0.573 nan 8.370 nan 0.000 0.455 538 E N -0.747 119.386 120.200 -0.111 0.000 2.153 538 E HA -0.142 4.209 4.350 0.001 0.000 0.194 538 E C 1.953 178.565 176.600 0.018 0.000 0.988 538 E CA 0.767 57.136 56.400 -0.051 0.000 0.811 538 E CB 0.150 29.895 29.700 0.076 0.000 0.746 538 E HN 0.165 nan 8.360 nan 0.000 0.466 539 V N 0.867 120.810 119.914 0.048 0.000 2.488 539 V HA -0.176 3.945 4.120 0.001 0.000 0.246 539 V C 2.178 178.322 176.094 0.083 0.000 1.046 539 V CA 1.076 63.419 62.300 0.072 0.000 1.053 539 V CB -0.218 31.648 31.823 0.070 0.000 0.679 539 V HN 0.351 nan 8.190 nan 0.000 0.458 540 L N -0.766 120.513 121.223 0.094 0.000 2.465 540 L HA -0.103 4.238 4.340 0.001 0.000 0.224 540 L C 2.197 179.226 176.870 0.265 0.000 1.145 540 L CA 1.208 56.139 54.840 0.152 0.000 0.834 540 L CB -0.630 41.525 42.059 0.159 0.000 0.944 540 L HN 0.505 nan 8.230 nan 0.000 0.451 541 H N -1.448 117.647 119.070 0.042 0.000 2.520 541 H HA -0.018 4.539 4.556 0.001 0.000 0.279 541 H C 2.263 177.609 175.328 0.031 0.000 0.990 541 H CA 1.263 57.332 56.048 0.036 0.000 1.288 541 H CB 0.589 30.376 29.762 0.042 0.000 1.446 541 H HN 0.394 nan 8.280 nan 0.000 0.538 542 T N -1.584 113.065 114.554 0.160 0.000 3.010 542 T HA 0.090 4.440 4.350 0.001 0.000 0.252 542 T C 1.116 175.854 174.700 0.063 0.000 1.047 542 T CA 0.184 62.339 62.100 0.093 0.000 1.140 542 T CB 0.196 69.112 68.868 0.078 0.000 0.885 542 T HN 0.032 nan 8.240 nan 0.000 0.464 543 M N 3.372 123.010 119.600 0.064 0.000 2.999 543 M HA 0.370 4.850 4.480 0.001 0.000 0.206 543 M C -2.662 173.665 176.300 0.044 0.000 1.111 543 M CA -2.169 53.157 55.300 0.042 0.000 0.946 543 M CB 1.311 33.928 32.600 0.029 0.000 1.330 543 M HN 0.095 nan 8.290 nan 0.000 0.533 544 P HA 0.104 nan 4.420 nan 0.000 0.268 544 P C -0.565 176.750 177.300 0.025 0.000 1.208 544 P CA 0.077 63.198 63.100 0.035 0.000 0.777 544 P CB 1.166 32.877 31.700 0.019 0.000 0.875 545 I N 0.000 120.584 120.570 0.024 0.000 2.984 545 I HA 0.000 4.171 4.170 0.001 0.000 0.288 545 I CA 0.000 61.311 61.300 0.018 0.000 1.566 545 I CB 0.000 38.012 38.000 0.020 0.000 1.214 545 I HN 0.000 nan 8.210 nan 0.000 0.494