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 2h0b_1_C DATA FIRST_RESID 278 DATA SEQUENCE SKEEYIATFK GSEYFCYDLS QNPIQSSSDE ITLSFKTLQR NGLXLHTGKS DATA SEQUENCE ADYVNLALKN GAVSLVINLG SGAFEALVEP VNGKFNDNAW HDVKVTRNLR DATA SEQUENCE QXXXXXXXXX XXXXXXVTIS VDGILTTTGY TQEDYTXLGS DDFFYVGGSP DATA SEQUENCE STADLPGSPV SNNFXGCLKE VVYKNNDVRL ELSRLAKQGD PKXKIHGV 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 278 S HA 0.000 nan 4.470 nan 0.000 0.327 278 S C 0.000 174.562 174.600 -0.063 0.000 1.055 278 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 278 S CB 0.000 63.178 63.200 -0.036 0.000 0.593 279 K N 2.168 122.527 120.400 -0.068 0.000 2.338 279 K HA 0.671 4.992 4.320 0.001 0.000 0.290 279 K C 0.018 176.542 176.600 -0.127 0.000 1.069 279 K CA 0.472 56.712 56.287 -0.079 0.000 0.941 279 K CB -1.074 31.388 32.500 -0.063 0.000 1.023 279 K HN 1.299 nan 8.250 nan 0.000 0.477 280 E N 3.210 123.309 120.200 -0.167 0.000 2.292 280 E HA 0.175 4.526 4.350 0.001 0.000 0.265 280 E C -0.295 176.034 176.600 -0.452 0.000 1.093 280 E CA -0.058 56.157 56.400 -0.307 0.000 0.922 280 E CB -0.505 28.983 29.700 -0.353 0.000 1.001 280 E HN 0.772 nan 8.360 nan 0.000 0.444 281 E N 0.432 120.407 120.200 -0.374 0.000 2.349 281 E HA 0.404 4.755 4.350 0.001 0.000 0.262 281 E C -0.937 175.390 176.600 -0.455 0.000 1.088 281 E CA -0.446 55.760 56.400 -0.324 0.000 0.899 281 E CB 0.873 30.436 29.700 -0.228 0.000 1.044 281 E HN 0.677 nan 8.360 nan 0.000 0.420 282 Y N 1.330 121.612 120.300 -0.030 0.000 2.587 282 Y HA 0.330 4.881 4.550 0.001 0.000 0.328 282 Y C -0.153 175.786 175.900 0.064 0.000 0.980 282 Y CA -0.453 57.654 58.100 0.012 0.000 1.272 282 Y CB 0.401 38.865 38.460 0.007 0.000 1.094 282 Y HN 0.212 nan 8.280 nan 0.000 0.503 283 I N 2.983 123.658 120.570 0.175 0.000 2.392 283 I HA 0.752 4.923 4.170 0.001 0.000 0.295 283 I C -0.045 176.228 176.117 0.261 0.000 0.985 283 I CA -0.824 60.617 61.300 0.236 0.000 1.221 283 I CB 1.563 39.695 38.000 0.220 0.000 1.366 283 I HN 0.560 nan 8.210 nan 0.000 0.467 284 A N 3.913 126.925 122.820 0.320 0.000 2.414 284 A HA 0.780 5.101 4.320 0.001 0.000 0.306 284 A C -0.534 177.083 177.584 0.054 0.000 1.054 284 A CA -0.503 51.629 52.037 0.158 0.000 0.724 284 A CB 1.564 20.697 19.000 0.222 0.000 1.267 284 A HN 0.616 nan 8.150 nan 0.000 0.418 285 T N 1.942 116.421 114.554 -0.125 0.000 2.795 285 T HA 0.624 4.975 4.350 0.001 0.000 0.282 285 T C -1.021 173.490 174.700 -0.315 0.000 0.980 285 T CA 0.295 62.366 62.100 -0.049 0.000 1.012 285 T CB 0.040 68.918 68.868 0.017 0.000 0.936 285 T HN 0.328 nan 8.240 nan 0.000 0.457 286 F N 1.348 121.371 119.950 0.121 0.000 2.495 286 F HA 0.607 5.135 4.527 0.001 0.000 0.327 286 F C 0.989 176.819 175.800 0.049 0.000 1.103 286 F CA -1.033 57.020 58.000 0.087 0.000 0.949 286 F CB 1.438 40.524 39.000 0.144 0.000 1.142 286 F HN 0.592 nan 8.300 nan 0.000 0.457 287 K N 0.623 121.133 120.400 0.183 0.000 2.402 287 K HA 0.590 4.911 4.320 0.001 0.000 0.204 287 K C 1.012 177.659 176.600 0.079 0.000 1.056 287 K CA 0.377 56.720 56.287 0.092 0.000 1.069 287 K CB 0.281 32.813 32.500 0.053 0.000 0.888 287 K HN 1.212 nan 8.250 nan 0.000 0.546 288 G N -0.403 108.471 108.800 0.123 0.000 2.428 288 G HA2 -0.231 3.730 3.960 0.001 0.000 0.199 288 G HA3 -0.231 3.730 3.960 0.001 0.000 0.199 288 G C 1.331 176.294 174.900 0.105 0.000 1.005 288 G CA 1.144 46.294 45.100 0.083 0.000 0.671 288 G HN 1.255 nan 8.290 nan 0.000 0.485 289 S N 0.007 115.786 115.700 0.130 0.000 2.540 289 S HA 0.460 4.930 4.470 0.001 0.000 0.222 289 S C 0.353 175.088 174.600 0.226 0.000 1.008 289 S CA 0.558 58.846 58.200 0.146 0.000 0.939 289 S CB 0.607 63.865 63.200 0.097 0.000 0.865 289 S HN 0.531 nan 8.310 nan 0.000 0.499 290 E N 0.982 121.334 120.200 0.255 0.000 2.214 290 E HA 0.613 4.964 4.350 0.001 0.000 0.274 290 E C -1.114 175.764 176.600 0.463 0.000 0.977 290 E CA -0.978 55.575 56.400 0.254 0.000 0.827 290 E CB 1.113 30.908 29.700 0.158 0.000 1.130 290 E HN 0.614 nan 8.360 nan 0.000 0.394 291 Y N -1.030 119.434 120.300 0.273 0.000 2.604 291 Y HA 0.490 5.041 4.550 0.001 0.000 0.331 291 Y C -1.586 174.554 175.900 0.401 0.000 1.158 291 Y CA -1.501 56.747 58.100 0.248 0.000 1.056 291 Y CB 0.744 39.293 38.460 0.149 0.000 1.330 291 Y HN 0.365 nan 8.280 nan 0.000 0.457 292 F N 1.250 121.535 119.950 0.558 0.000 2.397 292 F HA 0.587 5.115 4.527 0.001 0.000 0.331 292 F C 0.051 176.166 175.800 0.525 0.000 1.090 292 F CA -1.064 57.175 58.000 0.398 0.000 1.065 292 F CB 1.623 40.831 39.000 0.347 0.000 1.184 292 F HN 0.731 nan 8.300 nan 0.000 0.499 293 C N 4.798 124.445 119.300 0.580 0.000 2.660 293 C HA 0.381 4.842 4.460 0.001 0.000 0.336 293 C C -1.069 174.088 174.990 0.279 0.000 1.058 293 C CA -0.793 58.470 59.018 0.408 0.000 1.368 293 C CB -0.914 27.059 27.740 0.389 0.000 1.884 293 C HN 0.767 nan 8.230 nan 0.000 0.454 294 Y N 4.239 124.667 120.300 0.213 0.000 2.327 294 Y HA 0.441 4.992 4.550 0.001 0.000 0.336 294 Y C 0.348 176.424 175.900 0.294 0.000 1.035 294 Y CA 0.378 58.596 58.100 0.196 0.000 1.165 294 Y CB 0.565 39.112 38.460 0.145 0.000 1.181 294 Y HN 0.740 nan 8.280 nan 0.000 0.494 295 D N 6.050 126.283 120.400 -0.278 0.000 2.339 295 D HA 0.126 4.767 4.640 0.001 0.000 0.241 295 D C 0.015 176.175 176.300 -0.233 0.000 1.183 295 D CA 0.153 54.133 54.000 -0.034 0.000 0.859 295 D CB 0.673 41.478 40.800 0.008 0.000 1.067 295 D HN 0.784 nan 8.370 nan 0.000 0.484 296 L N 2.920 124.106 121.223 -0.062 0.000 2.592 296 L HA 0.006 4.346 4.340 0.001 0.000 0.227 296 L C 2.294 179.124 176.870 -0.067 0.000 1.127 296 L CA 0.036 54.882 54.840 0.010 0.000 0.884 296 L CB -0.196 41.904 42.059 0.067 0.000 1.065 296 L HN 0.390 nan 8.230 nan 0.000 0.457 297 S N 0.253 115.867 115.700 -0.142 0.000 2.359 297 S HA -0.326 4.145 4.470 0.001 0.000 0.223 297 S C 2.047 176.607 174.600 -0.067 0.000 1.039 297 S CA 1.757 59.879 58.200 -0.130 0.000 1.042 297 S CB -0.485 62.625 63.200 -0.149 0.000 0.915 297 S HN 0.500 nan 8.310 nan 0.000 0.439 298 Q N 0.830 120.600 119.800 -0.050 0.000 2.403 298 Q HA 0.329 4.670 4.340 0.001 0.000 0.203 298 Q C 0.890 176.891 176.000 0.002 0.000 0.932 298 Q CA 0.647 56.436 55.803 -0.023 0.000 0.945 298 Q CB -0.570 28.155 28.738 -0.022 0.000 1.045 298 Q HN 0.795 nan 8.270 nan 0.000 0.511 299 N N 0.648 119.359 118.700 0.019 0.000 2.710 299 N HA 0.240 4.981 4.740 0.001 0.000 0.244 299 N C -3.250 172.297 175.510 0.062 0.000 1.321 299 N CA -1.218 51.861 53.050 0.049 0.000 0.758 299 N CB 1.792 40.327 38.487 0.081 0.000 1.284 299 N HN 0.115 nan 8.380 nan 0.000 0.530 300 P HA 0.271 nan 4.420 nan 0.000 0.274 300 P C -0.189 177.142 177.300 0.051 0.000 1.237 300 P CA -0.159 62.957 63.100 0.026 0.000 0.793 300 P CB 1.368 33.068 31.700 0.000 0.000 0.977 301 I N 1.869 122.466 120.570 0.045 0.000 2.352 301 I HA 0.185 4.356 4.170 0.001 0.000 0.290 301 I C 0.461 176.606 176.117 0.046 0.000 1.036 301 I CA 0.083 61.424 61.300 0.068 0.000 1.336 301 I CB 0.650 38.678 38.000 0.048 0.000 1.407 301 I HN 0.223 nan 8.210 nan 0.000 0.497 302 Q N 5.755 125.589 119.800 0.056 0.000 3.090 302 Q HA 0.282 4.623 4.340 0.001 0.000 0.241 302 Q C -1.080 174.949 176.000 0.049 0.000 0.958 302 Q CA -0.486 55.340 55.803 0.038 0.000 0.715 302 Q CB 1.149 29.899 28.738 0.019 0.000 1.298 302 Q HN 0.702 nan 8.270 nan 0.000 0.468 303 S N -0.444 115.296 115.700 0.067 0.000 2.532 303 S HA 0.600 5.071 4.470 0.001 0.000 0.301 303 S C 0.628 175.256 174.600 0.047 0.000 1.083 303 S CA -0.050 58.193 58.200 0.071 0.000 1.025 303 S CB 1.684 64.961 63.200 0.128 0.000 1.056 303 S HN 0.416 nan 8.310 nan 0.000 0.494 304 S N 0.689 116.407 115.700 0.030 0.000 2.524 304 S HA 0.292 4.763 4.470 0.001 0.000 0.216 304 S C 0.523 175.130 174.600 0.012 0.000 0.987 304 S CA 0.111 58.322 58.200 0.018 0.000 0.909 304 S CB -0.178 63.027 63.200 0.009 0.000 0.781 304 S HN 0.961 nan 8.310 nan 0.000 0.521 305 S N 0.907 116.614 115.700 0.012 0.000 2.626 305 S HA 0.498 4.969 4.470 0.001 0.000 0.275 305 S C -2.483 172.100 174.600 -0.028 0.000 1.175 305 S CA -0.717 57.476 58.200 -0.013 0.000 0.982 305 S CB 1.013 64.198 63.200 -0.025 0.000 1.093 305 S HN 0.292 nan 8.310 nan 0.000 0.472 306 D N 2.487 122.864 120.400 -0.039 0.000 2.601 306 D HA 0.429 5.070 4.640 0.001 0.000 0.230 306 D C -0.998 175.226 176.300 -0.126 0.000 1.106 306 D CA -0.414 53.524 54.000 -0.103 0.000 0.873 306 D CB 2.086 42.932 40.800 0.076 0.000 1.515 306 D HN 0.641 nan 8.370 nan 0.000 0.468 307 E N 1.242 121.303 120.200 -0.232 0.000 2.256 307 E HA 0.522 4.873 4.350 0.001 0.000 0.268 307 E C -1.296 175.232 176.600 -0.119 0.000 0.877 307 E CA -0.576 55.742 56.400 -0.137 0.000 0.757 307 E CB 1.600 31.224 29.700 -0.126 0.000 1.183 307 E HN 0.340 nan 8.360 nan 0.000 0.418 308 I N 3.683 124.257 120.570 0.007 0.000 2.418 308 I HA 0.319 4.490 4.170 0.001 0.000 0.287 308 I C -0.377 175.771 176.117 0.051 0.000 1.008 308 I CA -0.636 60.710 61.300 0.077 0.000 1.104 308 I CB 2.013 40.127 38.000 0.190 0.000 1.264 308 I HN 0.528 nan 8.210 nan 0.000 0.438 309 T N 5.622 120.199 114.554 0.039 0.000 2.887 309 T HA 0.879 5.229 4.350 0.001 0.000 0.288 309 T C -0.612 174.123 174.700 0.059 0.000 1.021 309 T CA -0.771 61.354 62.100 0.041 0.000 1.000 309 T CB 2.370 71.247 68.868 0.016 0.000 1.034 309 T HN 0.659 nan 8.240 nan 0.000 0.467 310 L N -0.871 120.400 121.223 0.081 0.000 2.869 310 L HA 0.809 5.149 4.340 0.001 0.000 0.265 310 L C -1.821 175.134 176.870 0.142 0.000 1.011 310 L CA -0.886 54.019 54.840 0.107 0.000 0.913 310 L CB 1.681 43.812 42.059 0.121 0.000 1.490 310 L HN 0.726 nan 8.230 nan 0.000 0.410 311 S N 1.318 117.114 115.700 0.161 0.000 2.503 311 S HA 0.865 5.336 4.470 0.001 0.000 0.301 311 S C -0.900 174.002 174.600 0.504 0.000 1.087 311 S CA -0.460 57.883 58.200 0.238 0.000 1.042 311 S CB 1.481 64.721 63.200 0.066 0.000 1.043 311 S HN 0.589 nan 8.310 nan 0.000 0.489 312 F N 0.255 120.479 119.950 0.456 0.000 2.593 312 F HA 0.872 5.399 4.527 0.001 0.000 0.320 312 F C -0.721 175.270 175.800 0.318 0.000 1.060 312 F CA -1.106 57.137 58.000 0.406 0.000 0.940 312 F CB 1.454 40.556 39.000 0.170 0.000 1.268 312 F HN 0.465 nan 8.300 nan 0.000 0.475 313 K N 1.535 122.090 120.400 0.258 0.000 2.553 313 K HA 0.599 4.919 4.320 0.001 0.000 0.250 313 K C -1.740 174.917 176.600 0.096 0.000 0.953 313 K CA -0.310 55.873 56.287 -0.173 0.000 0.800 313 K CB 2.127 33.976 32.500 -1.085 0.000 1.243 313 K HN 1.074 nan 8.250 nan 0.000 0.435 314 T N 3.042 117.663 114.554 0.112 0.000 2.886 314 T HA 0.339 4.689 4.350 0.001 0.000 0.330 314 T C -0.450 174.255 174.700 0.008 0.000 1.488 314 T CA -0.610 61.490 62.100 -0.000 0.000 1.054 314 T CB 1.050 69.844 68.868 -0.124 0.000 1.348 314 T HN 0.554 nan 8.240 nan 0.000 0.489 315 L N 1.634 122.823 121.223 -0.056 0.000 2.616 315 L HA 0.354 4.695 4.340 0.001 0.000 0.229 315 L C 0.741 177.590 176.870 -0.035 0.000 1.110 315 L CA -0.066 54.758 54.840 -0.028 0.000 0.884 315 L CB 0.282 42.318 42.059 -0.038 0.000 1.115 315 L HN 0.422 nan 8.230 nan 0.000 0.481 316 Q N -0.212 119.538 119.800 -0.082 0.000 2.214 316 Q HA 0.281 4.621 4.340 0.001 0.000 0.251 316 Q C 0.577 176.548 176.000 -0.049 0.000 0.936 316 Q CA -0.206 55.546 55.803 -0.086 0.000 0.894 316 Q CB 1.598 30.246 28.738 -0.150 0.000 1.252 316 Q HN 0.107 nan 8.270 nan 0.000 0.448 317 R N 0.436 120.920 120.500 -0.028 0.000 2.193 317 R HA 0.115 4.455 4.340 0.001 0.000 0.213 317 R C -0.024 176.271 176.300 -0.009 0.000 1.055 317 R CA 0.647 56.747 56.100 0.000 0.000 0.995 317 R CB 0.423 30.724 30.300 0.001 0.000 0.893 317 R HN 0.493 nan 8.270 nan 0.000 0.459 318 N N -0.009 118.668 118.700 -0.037 0.000 2.295 318 N HA 0.419 5.160 4.740 0.001 0.000 0.293 318 N C -0.900 174.584 175.510 -0.042 0.000 1.040 318 N CA -0.182 52.849 53.050 -0.032 0.000 0.840 318 N CB 2.448 40.915 38.487 -0.033 0.000 1.468 318 N HN 0.157 nan 8.380 nan 0.000 0.478 319 G N 0.848 109.654 108.800 0.010 0.000 2.498 319 G HA2 0.267 4.227 3.960 0.001 0.000 0.301 319 G HA3 0.267 4.227 3.960 0.001 0.000 0.301 319 G C -1.199 173.785 174.900 0.140 0.000 1.577 319 G CA -0.701 44.444 45.100 0.075 0.000 0.868 319 G HN 0.393 nan 8.290 nan 0.000 0.599 323 H N 0.730 119.852 119.070 0.087 0.000 3.029 323 H HA 0.705 5.261 4.556 0.001 0.000 0.358 323 H C -1.802 173.391 175.328 -0.225 0.000 1.129 323 H CA 0.260 56.299 56.048 -0.015 0.000 1.230 323 H CB 2.336 32.127 29.762 0.048 0.000 1.827 323 H HN 0.947 nan 8.280 nan 0.000 0.530 324 T N 3.305 117.361 114.554 -0.831 0.000 2.912 324 T HA 0.648 4.999 4.350 0.001 0.000 0.299 324 T C -0.705 173.689 174.700 -0.510 0.000 1.052 324 T CA 0.402 62.083 62.100 -0.699 0.000 0.996 324 T CB 0.853 68.972 68.868 -1.248 0.000 1.070 324 T HN 1.364 nan 8.240 nan 0.000 0.465 325 G N 3.227 111.967 108.800 -0.100 0.000 2.640 325 G HA2 0.135 4.095 3.960 0.001 0.000 0.686 325 G HA3 0.135 4.095 3.960 0.001 0.000 0.686 325 G C -1.434 173.615 174.900 0.248 0.000 1.229 325 G CA -0.829 44.300 45.100 0.049 0.000 0.796 325 G HN 0.814 nan 8.290 nan 0.000 0.654 326 K N 0.690 121.192 120.400 0.171 0.000 2.313 326 K HA 0.894 5.215 4.320 0.001 0.000 0.235 326 K C 1.155 177.859 176.600 0.174 0.000 1.035 326 K CA -0.172 56.208 56.287 0.154 0.000 0.868 326 K CB 1.595 34.150 32.500 0.092 0.000 1.232 326 K HN 1.115 nan 8.250 nan 0.000 0.459 327 S N -0.001 115.778 115.700 0.132 0.000 4.114 327 S HA -0.321 4.149 4.470 0.001 0.000 0.618 327 S C 0.936 175.696 174.600 0.267 0.000 1.937 327 S CA 1.231 59.516 58.200 0.142 0.000 4.228 327 S CB -1.425 61.842 63.200 0.111 0.000 0.216 327 S HN 0.914 nan 8.310 nan 0.000 0.528 328 A N 0.640 123.600 122.820 0.234 0.000 2.470 328 A HA 0.499 4.820 4.320 0.001 0.000 0.251 328 A C -0.439 177.163 177.584 0.031 0.000 1.245 328 A CA 0.144 52.315 52.037 0.224 0.000 0.932 328 A CB 0.091 19.150 19.000 0.098 0.000 1.037 328 A HN 0.528 nan 8.150 nan 0.000 0.522 329 D N 0.502 120.960 120.400 0.097 0.000 2.427 329 D HA 0.557 5.197 4.640 0.001 0.000 0.226 329 D C -0.777 175.543 176.300 0.035 0.000 1.076 329 D CA 0.191 54.174 54.000 -0.028 0.000 0.849 329 D CB 0.539 41.354 40.800 0.026 0.000 1.052 329 D HN 0.463 nan 8.370 nan 0.000 0.515 330 Y N -0.987 119.282 120.300 -0.052 0.000 2.677 330 Y HA 0.714 5.265 4.550 0.001 0.000 0.334 330 Y C -1.732 174.059 175.900 -0.182 0.000 1.196 330 Y CA -1.412 56.587 58.100 -0.168 0.000 1.059 330 Y CB 0.839 39.220 38.460 -0.132 0.000 1.315 330 Y HN 0.007 nan 8.280 nan 0.000 0.455 331 V N 2.108 121.940 119.914 -0.136 0.000 2.525 331 V HA 0.446 4.567 4.120 0.001 0.000 0.299 331 V C -1.280 174.733 176.094 -0.135 0.000 1.034 331 V CA -0.687 61.565 62.300 -0.080 0.000 0.863 331 V CB 1.597 33.372 31.823 -0.081 0.000 0.999 331 V HN 0.813 nan 8.190 nan 0.000 0.423 332 N N 3.691 122.435 118.700 0.073 0.000 2.354 332 N HA 0.719 5.459 4.740 0.001 0.000 0.287 332 N C -1.497 174.061 175.510 0.079 0.000 1.016 332 N CA -0.453 52.672 53.050 0.125 0.000 0.871 332 N CB 1.714 40.341 38.487 0.233 0.000 1.299 332 N HN 0.596 nan 8.380 nan 0.000 0.482 333 L N 3.294 124.547 121.223 0.050 0.000 2.381 333 L HA 0.948 5.289 4.340 0.001 0.000 0.274 333 L C -1.277 175.559 176.870 -0.056 0.000 0.988 333 L CA -0.394 54.445 54.840 -0.002 0.000 0.824 333 L CB 1.437 43.497 42.059 0.001 0.000 1.263 333 L HN 0.700 nan 8.230 nan 0.000 0.410 334 A N 4.031 126.799 122.820 -0.086 0.000 2.609 334 A HA 0.742 5.063 4.320 0.001 0.000 0.291 334 A C -2.100 175.403 177.584 -0.134 0.000 1.096 334 A CA -0.606 51.373 52.037 -0.096 0.000 0.684 334 A CB 1.297 20.269 19.000 -0.047 0.000 1.282 334 A HN 0.640 nan 8.150 nan 0.000 0.412 335 L N 0.808 121.973 121.223 -0.096 0.000 2.289 335 L HA 0.760 5.101 4.340 0.001 0.000 0.285 335 L C -0.280 176.574 176.870 -0.025 0.000 1.049 335 L CA -0.023 54.769 54.840 -0.081 0.000 0.804 335 L CB 1.212 43.242 42.059 -0.049 0.000 1.195 335 L HN 0.655 nan 8.230 nan 0.000 0.428 336 K N 3.986 124.380 120.400 -0.010 0.000 2.668 336 K HA 0.414 4.735 4.320 0.001 0.000 0.246 336 K C -0.522 176.085 176.600 0.011 0.000 0.976 336 K CA -0.244 56.040 56.287 -0.006 0.000 0.902 336 K CB 0.359 32.849 32.500 -0.016 0.000 1.172 336 K HN 0.535 nan 8.250 nan 0.000 0.452 337 N N 3.474 122.179 118.700 0.008 0.000 2.735 337 N HA -0.217 4.524 4.740 0.001 0.000 0.248 337 N C 0.527 176.059 175.510 0.037 0.000 1.083 337 N CA 1.673 54.732 53.050 0.014 0.000 0.703 337 N CB -1.251 37.240 38.487 0.007 0.000 1.005 337 N HN 1.168 nan 8.380 nan 0.000 0.550 338 G N -2.296 106.540 108.800 0.060 0.000 2.179 338 G HA2 -0.167 3.793 3.960 0.001 0.000 0.260 338 G HA3 -0.167 3.793 3.960 0.001 0.000 0.260 338 G C 0.220 175.253 174.900 0.222 0.000 0.977 338 G CA 0.972 46.143 45.100 0.118 0.000 0.641 338 G HN 1.164 nan 8.290 nan 0.000 0.533 339 A N -0.357 122.562 122.820 0.165 0.000 2.306 339 A HA 0.793 5.113 4.320 0.001 0.000 0.330 339 A C 0.304 177.951 177.584 0.105 0.000 1.146 339 A CA -0.044 52.126 52.037 0.221 0.000 0.827 339 A CB 1.614 20.690 19.000 0.127 0.000 1.178 339 A HN 1.102 nan 8.150 nan 0.000 0.490 340 V N 2.121 122.068 119.914 0.056 0.000 2.405 340 V HA 0.325 4.446 4.120 0.001 0.000 0.264 340 V C 0.766 176.835 176.094 -0.042 0.000 1.048 340 V CA 0.085 62.322 62.300 -0.105 0.000 0.966 340 V CB 0.710 32.400 31.823 -0.222 0.000 1.015 340 V HN 0.834 nan 8.190 nan 0.000 0.477 341 S N 6.147 121.813 115.700 -0.057 0.000 2.429 341 S HA 0.673 5.144 4.470 0.001 0.000 0.302 341 S C -0.923 173.662 174.600 -0.026 0.000 1.115 341 S CA -0.582 57.595 58.200 -0.037 0.000 1.095 341 S CB 0.836 64.016 63.200 -0.034 0.000 0.987 341 S HN 0.587 nan 8.310 nan 0.000 0.474 342 L N 6.542 127.756 121.223 -0.013 0.000 2.356 342 L HA 0.750 5.091 4.340 0.001 0.000 0.277 342 L C -1.410 175.469 176.870 0.015 0.000 0.996 342 L CA -0.388 54.471 54.840 0.031 0.000 0.822 342 L CB 1.802 43.917 42.059 0.093 0.000 1.256 342 L HN 0.492 nan 8.230 nan 0.000 0.413 343 V N 6.508 126.465 119.914 0.072 0.000 2.487 343 V HA 0.567 4.688 4.120 0.001 0.000 0.298 343 V C -0.230 175.950 176.094 0.143 0.000 1.028 343 V CA -0.435 61.928 62.300 0.104 0.000 0.860 343 V CB 1.682 33.612 31.823 0.178 0.000 0.991 343 V HN 0.621 nan 8.190 nan 0.000 0.427 344 I N 4.184 124.812 120.570 0.097 0.000 2.533 344 I HA 0.512 4.683 4.170 0.001 0.000 0.290 344 I C -0.781 175.226 176.117 -0.183 0.000 1.056 344 I CA -0.461 60.819 61.300 -0.032 0.000 1.057 344 I CB 2.274 40.312 38.000 0.062 0.000 1.240 344 I HN 0.532 nan 8.210 nan 0.000 0.423 345 N N 6.096 124.479 118.700 -0.528 0.000 2.296 345 N HA 0.480 5.221 4.740 0.001 0.000 0.294 345 N C -0.389 174.922 175.510 -0.331 0.000 1.033 345 N CA -0.518 52.229 53.050 -0.505 0.000 0.839 345 N CB 2.231 40.174 38.487 -0.906 0.000 1.395 345 N HN 0.572 nan 8.380 nan 0.000 0.479 346 L N 1.841 122.983 121.223 -0.134 0.000 2.667 346 L HA 0.393 4.734 4.340 0.001 0.000 0.232 346 L C 1.235 178.182 176.870 0.127 0.000 1.138 346 L CA 0.237 55.075 54.840 -0.003 0.000 0.921 346 L CB 0.157 42.252 42.059 0.060 0.000 1.180 346 L HN 0.851 nan 8.230 nan 0.000 0.487 347 G N 0.189 108.989 108.800 0.000 0.000 2.229 347 G HA2 -0.249 3.712 3.960 0.001 0.000 0.189 347 G HA3 -0.249 3.712 3.960 0.001 0.000 0.189 347 G C 0.624 175.275 174.900 -0.414 0.000 1.000 347 G CA 0.262 45.381 45.100 0.031 0.000 0.663 347 G HN 0.354 nan 8.290 nan 0.000 0.493 348 S N -0.378 114.991 115.700 -0.553 0.000 2.855 348 S HA 0.631 5.102 4.470 0.001 0.000 0.249 348 S C 0.761 175.198 174.600 -0.270 0.000 1.033 348 S CA 0.695 58.510 58.200 -0.641 0.000 1.038 348 S CB 1.022 63.623 63.200 -0.998 0.000 0.960 348 S HN 2.336 nan 8.310 nan 0.000 0.548 349 G N 0.441 109.141 108.800 -0.167 0.000 2.697 349 G HA2 0.431 4.392 3.960 0.001 0.000 0.684 349 G HA3 0.431 4.392 3.960 0.001 0.000 0.684 349 G C -0.375 174.498 174.900 -0.045 0.000 1.274 349 G CA -0.620 44.435 45.100 -0.076 0.000 0.806 349 G HN 1.088 nan 8.290 nan 0.000 0.644 350 A N 1.400 124.214 122.820 -0.010 0.000 2.302 350 A HA 0.807 5.128 4.320 0.001 0.000 0.285 350 A C -0.182 177.458 177.584 0.093 0.000 1.105 350 A CA -0.219 51.825 52.037 0.011 0.000 0.816 350 A CB 0.862 19.885 19.000 0.037 0.000 1.067 350 A HN 1.943 nan 8.150 nan 0.000 0.489 351 F N 0.885 120.821 119.950 -0.023 0.000 2.394 351 F HA 0.539 5.067 4.527 0.001 0.000 0.340 351 F C 0.059 175.864 175.800 0.009 0.000 1.105 351 F CA -0.231 57.769 58.000 -0.000 0.000 1.124 351 F CB 1.013 40.007 39.000 -0.009 0.000 1.145 351 F HN 0.650 nan 8.300 nan 0.000 0.505 352 E N 4.409 124.126 120.200 -0.805 0.000 2.248 352 E HA 0.710 5.060 4.350 0.001 0.000 0.267 352 E C -1.398 174.631 176.600 -0.951 0.000 0.877 352 E CA -1.207 54.805 56.400 -0.646 0.000 0.759 352 E CB 1.939 31.472 29.700 -0.279 0.000 1.182 352 E HN 0.747 nan 8.360 nan 0.000 0.418 353 A N 2.638 125.101 122.820 -0.596 0.000 2.414 353 A HA 0.707 5.028 4.320 0.001 0.000 0.306 353 A C -1.649 175.859 177.584 -0.127 0.000 1.054 353 A CA -0.616 51.222 52.037 -0.332 0.000 0.724 353 A CB 1.094 20.015 19.000 -0.132 0.000 1.267 353 A HN 0.441 nan 8.150 nan 0.000 0.418 354 L N 2.796 123.982 121.223 -0.063 0.000 2.442 354 L HA 0.474 4.815 4.340 0.001 0.000 0.261 354 L C -1.065 175.833 176.870 0.046 0.000 1.000 354 L CA -0.175 54.660 54.840 -0.009 0.000 0.882 354 L CB 1.611 43.660 42.059 -0.016 0.000 1.207 354 L HN 0.435 nan 8.230 nan 0.000 0.443 355 V N 4.586 124.552 119.914 0.086 0.000 2.389 355 V HA 0.328 4.449 4.120 0.001 0.000 0.264 355 V C 0.348 176.615 176.094 0.289 0.000 1.049 355 V CA -0.616 61.781 62.300 0.162 0.000 0.932 355 V CB 0.737 32.654 31.823 0.156 0.000 1.011 355 V HN 0.560 nan 8.190 nan 0.000 0.475 356 E N 6.897 127.218 120.200 0.201 0.000 2.313 356 E HA 0.362 4.713 4.350 0.001 0.000 0.272 356 E C -2.283 174.327 176.600 0.017 0.000 1.038 356 E CA -1.849 54.627 56.400 0.126 0.000 0.863 356 E CB 1.363 31.086 29.700 0.038 0.000 1.060 356 E HN 0.424 nan 8.360 nan 0.000 0.402 357 P HA 0.091 nan 4.420 nan 0.000 0.272 357 P C -0.466 176.656 177.300 -0.297 0.000 1.223 357 P CA -0.247 62.403 63.100 -0.750 0.000 0.784 357 P CB 0.696 31.781 31.700 -1.024 0.000 0.923 358 V N 2.854 122.639 119.914 -0.215 0.000 2.417 358 V HA 0.229 4.350 4.120 0.001 0.000 0.291 358 V C 0.681 176.720 176.094 -0.092 0.000 1.024 358 V CA -0.821 61.419 62.300 -0.101 0.000 0.861 358 V CB 0.526 32.327 31.823 -0.036 0.000 0.985 358 V HN 0.673 nan 8.190 nan 0.000 0.436 359 N N 3.710 122.368 118.700 -0.070 0.000 2.669 359 N HA -0.180 4.561 4.740 0.001 0.000 0.266 359 N C 0.311 175.786 175.510 -0.058 0.000 1.024 359 N CA 1.243 54.263 53.050 -0.050 0.000 0.766 359 N CB -0.375 38.097 38.487 -0.025 0.000 0.898 359 N HN 1.257 nan 8.380 nan 0.000 0.548 360 G N -0.531 108.215 108.800 -0.090 0.000 2.343 360 G HA2 0.278 4.239 3.960 0.001 0.000 0.289 360 G HA3 0.278 4.239 3.960 0.001 0.000 0.289 360 G C -1.723 173.084 174.900 -0.155 0.000 1.295 360 G CA -0.842 44.206 45.100 -0.087 0.000 0.869 360 G HN 0.131 nan 8.290 nan 0.000 0.522 361 K N -0.757 119.569 120.400 -0.122 0.000 2.375 361 K HA 0.575 4.896 4.320 0.001 0.000 0.249 361 K C 0.058 176.593 176.600 -0.109 0.000 0.942 361 K CA -0.908 55.296 56.287 -0.138 0.000 0.806 361 K CB 2.265 34.755 32.500 -0.017 0.000 1.227 361 K HN 0.322 nan 8.250 nan 0.000 0.430 362 F N 0.846 120.784 119.950 -0.020 0.000 2.416 362 F HA -0.079 4.448 4.527 0.001 0.000 0.296 362 F C 1.548 177.469 175.800 0.201 0.000 1.099 362 F CA 0.055 58.005 58.000 -0.084 0.000 1.427 362 F CB 0.350 39.371 39.000 0.035 0.000 1.079 362 F HN 0.499 nan 8.300 nan 0.000 0.536 363 N N 0.410 119.295 118.700 0.310 0.000 2.802 363 N HA -0.041 4.700 4.740 0.001 0.000 0.288 363 N C -0.428 175.172 175.510 0.149 0.000 1.268 363 N CA 0.198 53.385 53.050 0.228 0.000 1.035 363 N CB -0.627 37.938 38.487 0.130 0.000 1.353 363 N HN 0.352 nan 8.380 nan 0.000 0.522 364 D N -0.618 119.898 120.400 0.194 0.000 2.424 364 D HA 0.043 4.684 4.640 0.001 0.000 0.220 364 D C 0.128 176.461 176.300 0.056 0.000 1.150 364 D CA -0.666 53.404 54.000 0.117 0.000 0.831 364 D CB -0.311 40.573 40.800 0.141 0.000 0.981 364 D HN 0.025 nan 8.370 nan 0.000 0.500 365 N N -0.426 118.291 118.700 0.029 0.000 2.741 365 N HA -0.185 4.556 4.740 0.001 0.000 0.250 365 N C -0.950 174.462 175.510 -0.165 0.000 1.115 365 N CA 0.954 53.960 53.050 -0.072 0.000 0.724 365 N CB -1.274 37.177 38.487 -0.059 0.000 1.090 365 N HN 0.628 nan 8.380 nan 0.000 0.558 366 A N -0.979 121.732 122.820 -0.181 0.000 2.413 366 A HA 0.683 5.004 4.320 0.001 0.000 0.307 366 A C -0.486 176.809 177.584 -0.483 0.000 1.087 366 A CA -0.639 51.219 52.037 -0.298 0.000 0.750 366 A CB 0.663 19.538 19.000 -0.209 0.000 1.296 366 A HN 0.254 nan 8.150 nan 0.000 0.423 367 W N 1.352 122.460 121.300 -0.320 0.000 2.181 367 W HA 0.423 5.084 4.660 0.001 0.000 0.335 367 W C 0.243 176.377 176.519 -0.641 0.000 1.310 367 W CA 0.933 58.066 57.345 -0.355 0.000 1.226 367 W CB 0.485 29.836 29.460 -0.182 0.000 1.155 367 W HN 0.506 nan 8.180 nan 0.000 0.565 368 H N 2.003 120.978 119.070 -0.158 0.000 2.759 368 H HA 0.161 4.718 4.556 0.001 0.000 0.354 368 H C -0.920 174.262 175.328 -0.243 0.000 1.074 368 H CA -0.821 55.043 56.048 -0.307 0.000 1.226 368 H CB 1.530 30.883 29.762 -0.681 0.000 1.648 368 H HN 0.295 nan 8.280 nan 0.000 0.529 369 D N 2.591 123.024 120.400 0.056 0.000 2.210 369 D HA 0.286 4.927 4.640 0.001 0.000 0.249 369 D C 0.114 176.476 176.300 0.103 0.000 1.078 369 D CA -0.419 53.625 54.000 0.073 0.000 0.875 369 D CB 2.486 43.317 40.800 0.051 0.000 1.175 369 D HN 0.079 nan 8.370 nan 0.000 0.440 370 V N 2.164 122.156 119.914 0.130 0.000 2.540 370 V HA 0.382 4.503 4.120 0.001 0.000 0.302 370 V C -0.011 176.130 176.094 0.080 0.000 1.035 370 V CA -0.813 61.557 62.300 0.117 0.000 0.873 370 V CB 2.116 34.032 31.823 0.154 0.000 0.992 370 V HN 0.399 nan 8.190 nan 0.000 0.428 371 K N 3.621 124.056 120.400 0.060 0.000 2.507 371 K HA 0.752 5.073 4.320 0.001 0.000 0.252 371 K C -1.900 174.723 176.600 0.038 0.000 0.943 371 K CA -0.460 55.852 56.287 0.041 0.000 0.808 371 K CB 2.162 34.678 32.500 0.026 0.000 1.142 371 K HN 0.476 nan 8.250 nan 0.000 0.426 372 V N 3.428 123.365 119.914 0.038 0.000 2.448 372 V HA 0.401 4.522 4.120 0.001 0.000 0.295 372 V C -0.612 175.487 176.094 0.007 0.000 1.025 372 V CA -0.600 61.722 62.300 0.036 0.000 0.859 372 V CB 1.795 33.659 31.823 0.068 0.000 0.988 372 V HN 0.856 nan 8.190 nan 0.000 0.431 373 T N 5.505 120.046 114.554 -0.021 0.000 2.807 373 T HA 0.555 4.905 4.350 0.001 0.000 0.279 373 T C -0.386 174.271 174.700 -0.072 0.000 0.993 373 T CA -0.580 61.491 62.100 -0.047 0.000 0.970 373 T CB 1.474 70.309 68.868 -0.055 0.000 0.950 373 T HN 0.619 nan 8.240 nan 0.000 0.441 374 R N 3.106 123.570 120.500 -0.060 0.000 2.476 374 R HA 0.368 4.709 4.340 0.001 0.000 0.305 374 R C -1.307 174.958 176.300 -0.058 0.000 0.965 374 R CA -0.645 55.413 56.100 -0.071 0.000 0.867 374 R CB 0.639 30.920 30.300 -0.032 0.000 1.176 374 R HN 0.583 nan 8.270 nan 0.000 0.447 375 N N 6.721 125.380 118.700 -0.069 0.000 2.531 375 N HA 0.240 4.981 4.740 0.001 0.000 0.268 375 N C 0.431 175.930 175.510 -0.019 0.000 1.023 375 N CA -0.312 52.715 53.050 -0.039 0.000 0.896 375 N CB 1.447 39.912 38.487 -0.037 0.000 1.233 375 N HN 0.656 nan 8.380 nan 0.000 0.512 376 L N 0.488 121.710 121.223 -0.001 0.000 6.079 376 L HA -0.459 3.882 4.340 0.001 0.000 0.053 376 L C 1.639 178.522 176.870 0.022 0.000 2.483 376 L CA 1.373 56.224 54.840 0.019 0.000 1.581 376 L CB -0.960 41.119 42.059 0.032 0.000 2.843 376 L HN 0.525 nan 8.230 nan 0.000 1.020 377 R N -0.180 120.356 120.500 0.060 0.000 2.240 377 R HA 0.034 4.375 4.340 0.001 0.000 0.203 377 R C 1.035 177.340 176.300 0.009 0.000 1.011 377 R CA 0.494 56.645 56.100 0.085 0.000 1.007 377 R CB 0.009 30.410 30.300 0.168 0.000 0.911 377 R HN 0.392 nan 8.270 nan 0.000 0.468 395 T N 5.571 119.973 114.554 -0.254 0.000 2.841 395 T HA 0.765 5.116 4.350 0.001 0.000 0.283 395 T C -0.763 173.916 174.700 -0.034 0.000 1.000 395 T CA -0.336 61.681 62.100 -0.138 0.000 0.977 395 T CB 1.894 70.698 68.868 -0.107 0.000 0.979 395 T HN 0.660 nan 8.240 nan 0.000 0.446 396 I N 1.948 122.536 120.570 0.031 0.000 2.499 396 I HA 0.575 4.745 4.170 0.001 0.000 0.288 396 I C -0.905 175.249 176.117 0.060 0.000 1.048 396 I CA -0.338 61.000 61.300 0.063 0.000 1.062 396 I CB 1.446 39.511 38.000 0.109 0.000 1.238 396 I HN 0.545 nan 8.210 nan 0.000 0.426 397 S N 5.857 121.588 115.700 0.053 0.000 2.482 397 S HA 0.664 5.135 4.470 0.001 0.000 0.303 397 S C -0.848 173.793 174.600 0.068 0.000 1.091 397 S CA -0.590 57.646 58.200 0.060 0.000 1.057 397 S CB 2.090 65.319 63.200 0.048 0.000 1.031 397 S HN 0.394 nan 8.310 nan 0.000 0.485 398 V N 2.651 122.618 119.914 0.087 0.000 2.487 398 V HA 0.380 4.501 4.120 0.001 0.000 0.298 398 V C -0.571 175.609 176.094 0.143 0.000 1.028 398 V CA -0.778 61.575 62.300 0.088 0.000 0.860 398 V CB 1.423 33.255 31.823 0.015 0.000 0.991 398 V HN 0.983 nan 8.190 nan 0.000 0.427 399 D N 3.959 124.443 120.400 0.140 0.000 2.751 399 D HA -0.212 4.429 4.640 0.001 0.000 0.233 399 D C 1.420 177.786 176.300 0.110 0.000 1.149 399 D CA 1.779 55.870 54.000 0.151 0.000 0.682 399 D CB -1.186 39.756 40.800 0.236 0.000 1.068 399 D HN 1.382 nan 8.370 nan 0.000 0.429 400 G N -0.810 108.040 108.800 0.084 0.000 2.562 400 G HA2 -0.436 3.525 3.960 0.001 0.000 0.241 400 G HA3 -0.436 3.525 3.960 0.001 0.000 0.241 400 G C 1.475 176.415 174.900 0.066 0.000 1.120 400 G CA 1.940 47.078 45.100 0.063 0.000 0.673 400 G HN 1.217 nan 8.290 nan 0.000 0.519 401 I N 0.742 121.362 120.570 0.084 0.000 3.228 401 I HA 0.738 4.909 4.170 0.001 0.000 0.279 401 I C 1.220 177.388 176.117 0.085 0.000 1.221 401 I CA 1.144 62.490 61.300 0.078 0.000 1.458 401 I CB -0.155 37.893 38.000 0.080 0.000 1.105 401 I HN 0.285 nan 8.210 nan 0.000 0.445 402 L N 2.064 123.353 121.223 0.109 0.000 2.301 402 L HA 0.502 4.842 4.340 0.001 0.000 0.278 402 L C -0.519 176.414 176.870 0.104 0.000 1.022 402 L CA -0.394 54.518 54.840 0.120 0.000 0.854 402 L CB 1.211 43.380 42.059 0.184 0.000 1.226 402 L HN 0.225 nan 8.230 nan 0.000 0.429 403 T N 0.623 115.226 114.554 0.082 0.000 2.807 403 T HA 0.566 4.916 4.350 0.001 0.000 0.279 403 T C -0.111 174.632 174.700 0.073 0.000 0.993 403 T CA -0.524 61.616 62.100 0.067 0.000 0.970 403 T CB 1.912 70.807 68.868 0.046 0.000 0.950 403 T HN 0.332 nan 8.240 nan 0.000 0.441 404 T N 2.592 117.196 114.554 0.084 0.000 2.848 404 T HA 0.618 4.969 4.350 0.001 0.000 0.285 404 T C -0.403 174.349 174.700 0.086 0.000 0.995 404 T CA -0.629 61.538 62.100 0.112 0.000 0.970 404 T CB 1.674 70.641 68.868 0.165 0.000 0.976 404 T HN 0.521 nan 8.240 nan 0.000 0.441 405 T N 1.965 116.545 114.554 0.043 0.000 2.841 405 T HA 0.820 5.171 4.350 0.001 0.000 0.283 405 T C 0.156 174.768 174.700 -0.147 0.000 1.000 405 T CA -0.572 61.454 62.100 -0.122 0.000 0.977 405 T CB 1.769 70.558 68.868 -0.132 0.000 0.979 405 T HN 0.908 nan 8.240 nan 0.000 0.446 406 G N 1.166 109.617 108.800 -0.583 0.000 2.634 406 G HA2 0.639 4.600 3.960 0.001 0.000 0.309 406 G HA3 0.639 4.600 3.960 0.001 0.000 0.309 406 G C -2.386 171.918 174.900 -0.995 0.000 1.299 406 G CA -0.634 44.172 45.100 -0.490 0.000 0.798 406 G HN 0.537 nan 8.290 nan 0.000 0.490 407 Y N 0.175 120.358 120.300 -0.195 0.000 2.442 407 Y HA 0.532 5.083 4.550 0.001 0.000 0.344 407 Y C 0.951 176.876 175.900 0.041 0.000 0.976 407 Y CA -0.537 57.486 58.100 -0.130 0.000 1.040 407 Y CB 2.127 40.562 38.460 -0.042 0.000 1.228 407 Y HN 0.763 nan 8.280 nan 0.000 0.451 408 T N -0.670 113.970 114.554 0.143 0.000 2.795 408 T HA 0.162 4.513 4.350 0.001 0.000 0.314 408 T C -0.087 174.691 174.700 0.129 0.000 1.069 408 T CA -0.742 61.449 62.100 0.152 0.000 1.071 408 T CB 0.554 69.466 68.868 0.073 0.000 0.988 408 T HN 0.633 nan 8.240 nan 0.000 0.543 409 Q N 1.529 121.372 119.800 0.072 0.000 2.306 409 Q HA 0.323 4.663 4.340 0.001 0.000 0.241 409 Q C 0.360 176.355 176.000 -0.009 0.000 0.948 409 Q CA -0.797 55.024 55.803 0.031 0.000 0.886 409 Q CB 0.583 29.324 28.738 0.006 0.000 1.227 409 Q HN 0.784 nan 8.270 nan 0.000 0.457 410 E N 0.858 121.052 120.200 -0.010 0.000 3.365 410 E HA -0.270 4.081 4.350 0.001 0.000 0.286 410 E C -0.257 176.362 176.600 0.031 0.000 1.466 410 E CA 1.303 57.695 56.400 -0.013 0.000 1.995 410 E CB -0.732 28.928 29.700 -0.068 0.000 1.981 410 E HN 0.794 nan 8.360 nan 0.000 0.495 411 D N -0.899 119.553 120.400 0.086 0.000 2.449 411 D HA 0.097 4.738 4.640 0.001 0.000 0.210 411 D C 0.040 176.499 176.300 0.265 0.000 1.094 411 D CA 0.193 54.287 54.000 0.156 0.000 0.846 411 D CB 0.088 40.978 40.800 0.151 0.000 1.003 411 D HN 0.093 nan 8.370 nan 0.000 0.504 412 Y N 1.639 121.940 120.300 0.002 0.000 2.397 412 Y HA 0.304 4.855 4.550 0.001 0.000 0.335 412 Y C 1.592 177.492 175.900 -0.000 0.000 1.213 412 Y CA -0.754 57.345 58.100 -0.002 0.000 1.391 412 Y CB 0.358 38.814 38.460 -0.008 0.000 1.293 412 Y HN -0.202 nan 8.280 nan 0.000 0.557 416 G N 2.074 110.880 108.800 0.011 0.000 2.370 416 G HA2 0.593 4.554 3.960 0.001 0.000 0.317 416 G HA3 0.593 4.554 3.960 0.001 0.000 0.317 416 G C -1.052 173.844 174.900 -0.007 0.000 1.162 416 G CA -0.250 44.854 45.100 0.006 0.000 0.922 416 G HN 0.675 nan 8.290 nan 0.000 0.454 417 S N 1.269 116.956 115.700 -0.021 0.000 2.750 417 S HA 0.381 4.852 4.470 0.001 0.000 0.276 417 S C -0.530 174.042 174.600 -0.047 0.000 1.165 417 S CA -0.703 57.469 58.200 -0.047 0.000 1.047 417 S CB 1.200 64.338 63.200 -0.103 0.000 1.056 417 S HN 0.722 nan 8.310 nan 0.000 0.481 418 D N 2.372 122.733 120.400 -0.065 0.000 2.535 418 D HA 0.247 4.888 4.640 0.001 0.000 0.229 418 D C 0.427 176.624 176.300 -0.171 0.000 1.238 418 D CA -0.133 53.817 54.000 -0.084 0.000 0.824 418 D CB 0.495 41.256 40.800 -0.065 0.000 1.045 418 D HN 0.405 nan 8.370 nan 0.000 0.500 419 D N -0.521 119.746 120.400 -0.221 0.000 3.061 419 D HA 0.334 4.975 4.640 0.001 0.000 0.243 419 D C -0.743 175.167 176.300 -0.651 0.000 1.572 419 D CA 0.224 53.935 54.000 -0.483 0.000 1.269 419 D CB 0.583 41.178 40.800 -0.340 0.000 1.023 419 D HN 0.075 nan 8.370 nan 0.000 0.280 420 F N -0.211 119.669 119.950 -0.118 0.000 2.578 420 F HA 0.409 4.937 4.527 0.001 0.000 0.311 420 F C -0.954 174.687 175.800 -0.265 0.000 1.094 420 F CA -1.140 56.710 58.000 -0.249 0.000 0.923 420 F CB 2.270 40.929 39.000 -0.569 0.000 1.230 420 F HN -0.126 nan 8.300 nan 0.000 0.450 421 F N 3.433 123.410 119.950 0.045 0.000 2.361 421 F HA 0.467 4.994 4.527 0.001 0.000 0.364 421 F C -1.035 174.798 175.800 0.054 0.000 1.117 421 F CA -0.672 57.352 58.000 0.041 0.000 1.071 421 F CB 0.558 39.619 39.000 0.102 0.000 1.188 421 F HN 0.330 nan 8.300 nan 0.000 0.464 422 Y N 4.212 124.798 120.300 0.477 0.000 2.342 422 Y HA 0.611 5.162 4.550 0.001 0.000 0.334 422 Y C -0.475 175.652 175.900 0.379 0.000 1.067 422 Y CA -1.030 57.300 58.100 0.383 0.000 1.128 422 Y CB 1.699 40.262 38.460 0.172 0.000 1.200 422 Y HN 0.110 nan 8.280 nan 0.000 0.464 423 V N 1.825 122.038 119.914 0.499 0.000 2.577 423 V HA 0.581 4.702 4.120 0.001 0.000 0.303 423 V C 0.478 176.501 176.094 -0.118 0.000 1.042 423 V CA -0.213 62.224 62.300 0.228 0.000 0.872 423 V CB 1.155 33.190 31.823 0.354 0.000 0.998 423 V HN 1.043 nan 8.190 nan 0.000 0.423 424 G N 3.058 111.586 108.800 -0.453 0.000 2.225 424 G HA2 0.147 4.107 3.960 0.001 0.000 0.254 424 G HA3 0.147 4.107 3.960 0.001 0.000 0.254 424 G C 0.661 175.344 174.900 -0.361 0.000 0.988 424 G CA 0.111 44.617 45.100 -0.990 0.000 0.625 424 G HN 2.137 nan 8.290 nan 0.000 0.527 425 G N -1.977 106.738 108.800 -0.142 0.000 2.345 425 G HA2 0.747 4.707 3.960 0.001 0.000 0.285 425 G HA3 0.747 4.707 3.960 0.001 0.000 0.285 425 G C -0.479 174.130 174.900 -0.485 0.000 1.297 425 G CA 1.127 46.126 45.100 -0.168 0.000 0.875 425 G HN 2.346 nan 8.290 nan 0.000 0.506 426 S N -1.489 113.628 115.700 -0.972 0.000 2.636 426 S HA 0.739 5.209 4.470 0.001 0.000 0.266 426 S C -2.624 171.172 174.600 -1.340 0.000 1.147 426 S CA -0.055 57.156 58.200 -1.649 0.000 0.815 426 S CB 1.668 64.007 63.200 -1.434 0.000 1.119 426 S HN 0.481 nan 8.310 nan 0.000 0.470 427 P HA 0.122 nan 4.420 nan 0.000 0.218 427 P C 0.367 177.474 177.300 -0.320 0.000 1.148 427 P CA 1.084 63.921 63.100 -0.437 0.000 0.822 427 P CB 0.026 31.573 31.700 -0.255 0.000 0.784 428 S N -1.987 113.483 115.700 -0.382 0.000 2.397 428 S HA 0.237 4.708 4.470 0.001 0.000 0.190 428 S C 0.743 175.160 174.600 -0.306 0.000 1.100 428 S CA -0.363 57.676 58.200 -0.269 0.000 1.150 428 S CB -0.372 62.717 63.200 -0.186 0.000 1.302 428 S HN -0.151 nan 8.310 nan 0.000 0.417 429 T N 2.370 116.744 114.554 -0.300 0.000 2.867 429 T HA -0.023 4.328 4.350 0.001 0.000 0.268 429 T C 2.086 176.646 174.700 -0.234 0.000 1.057 429 T CA 1.435 63.355 62.100 -0.299 0.000 1.136 429 T CB -0.115 68.605 68.868 -0.246 0.000 0.874 429 T HN 0.694 nan 8.240 nan 0.000 0.466 430 A N 1.517 124.228 122.820 -0.181 0.000 2.015 430 A HA -0.088 4.233 4.320 0.001 0.000 0.219 430 A C 1.938 179.430 177.584 -0.155 0.000 1.163 430 A CA 1.309 53.260 52.037 -0.143 0.000 0.646 430 A CB -0.248 18.686 19.000 -0.110 0.000 0.806 430 A HN 0.327 nan 8.150 nan 0.000 0.448 431 D N -0.486 119.808 120.400 -0.178 0.000 2.354 431 D HA 0.136 4.776 4.640 0.001 0.000 0.209 431 D C 0.434 176.605 176.300 -0.215 0.000 1.015 431 D CA 0.037 53.937 54.000 -0.167 0.000 0.867 431 D CB -0.086 40.630 40.800 -0.141 0.000 0.933 431 D HN 0.369 nan 8.370 nan 0.000 0.520 432 L N 3.257 124.297 121.223 -0.305 0.000 2.525 432 L HA 0.073 4.414 4.340 0.001 0.000 0.278 432 L C -1.928 174.720 176.870 -0.371 0.000 1.218 432 L CA -1.204 53.368 54.840 -0.447 0.000 0.878 432 L CB -0.129 41.491 42.059 -0.732 0.000 1.127 432 L HN -0.187 nan 8.230 nan 0.000 0.492 433 P HA 0.042 nan 4.420 nan 0.000 0.271 433 P C 0.743 177.552 177.300 -0.817 0.000 1.220 433 P CA 0.453 63.230 63.100 -0.538 0.000 0.768 433 P CB 1.086 32.442 31.700 -0.574 0.000 0.848 434 G N 1.946 110.449 108.800 -0.495 0.000 2.184 434 G HA2 -0.261 3.700 3.960 0.001 0.000 0.264 434 G HA3 -0.261 3.700 3.960 0.001 0.000 0.264 434 G C 0.409 175.256 174.900 -0.088 0.000 0.975 434 G CA 0.267 45.242 45.100 -0.208 0.000 0.642 434 G HN 0.775 nan 8.290 nan 0.000 0.536 435 S N 1.394 117.011 115.700 -0.138 0.000 2.481 435 S HA 0.523 4.994 4.470 0.001 0.000 0.276 435 S C -0.043 174.512 174.600 -0.075 0.000 1.247 435 S CA -0.374 57.769 58.200 -0.094 0.000 1.053 435 S CB 1.229 64.337 63.200 -0.153 0.000 0.925 435 S HN 0.263 nan 8.310 nan 0.000 0.491 436 P HA 0.123 nan 4.420 nan 0.000 0.255 436 P C -0.010 177.260 177.300 -0.051 0.000 1.248 436 P CA 0.198 63.270 63.100 -0.045 0.000 0.807 436 P CB -0.110 31.570 31.700 -0.033 0.000 1.150 437 V N -3.012 116.865 119.914 -0.062 0.000 3.001 437 V HA 0.687 4.808 4.120 0.001 0.000 0.314 437 V C 0.951 176.995 176.094 -0.083 0.000 1.099 437 V CA -0.205 62.058 62.300 -0.062 0.000 0.989 437 V CB 1.586 33.378 31.823 -0.051 0.000 1.040 437 V HN -0.041 nan 8.190 nan 0.000 0.434 438 S N 0.087 115.741 115.700 -0.077 0.000 2.578 438 S HA 0.290 4.761 4.470 0.001 0.000 0.228 438 S C 0.364 174.912 174.600 -0.087 0.000 1.022 438 S CA -0.427 57.719 58.200 -0.091 0.000 0.967 438 S CB -0.416 62.738 63.200 -0.078 0.000 0.914 438 S HN 0.783 nan 8.310 nan 0.000 0.515 439 N N 2.752 121.411 118.700 -0.070 0.000 2.498 439 N HA 0.307 5.048 4.740 0.001 0.000 0.287 439 N C -0.860 174.618 175.510 -0.054 0.000 1.097 439 N CA -0.250 52.766 53.050 -0.058 0.000 0.973 439 N CB 0.878 39.336 38.487 -0.049 0.000 1.153 439 N HN 0.448 nan 8.380 nan 0.000 0.472 440 N N 0.288 118.961 118.700 -0.044 0.000 2.354 440 N HA 0.077 4.818 4.740 0.001 0.000 0.246 440 N C 0.094 175.629 175.510 0.041 0.000 1.285 440 N CA -0.312 52.729 53.050 -0.016 0.000 0.925 440 N CB 0.616 39.116 38.487 0.023 0.000 1.174 440 N HN 0.400 nan 8.380 nan 0.000 0.478 444 C N 0.108 119.678 119.300 0.449 0.000 2.456 444 C HA 0.871 5.332 4.460 0.001 0.000 0.325 444 C C -0.059 175.340 174.990 0.681 0.000 1.217 444 C CA -0.467 58.860 59.018 0.515 0.000 1.687 444 C CB 0.209 28.115 27.740 0.277 0.000 2.270 444 C HN 0.604 nan 8.230 nan 0.000 0.499 445 L N 3.163 124.809 121.223 0.705 0.000 2.386 445 L HA 0.703 5.044 4.340 0.001 0.000 0.271 445 L C -0.317 176.870 176.870 0.529 0.000 0.993 445 L CA -0.433 54.738 54.840 0.552 0.000 0.819 445 L CB 1.701 43.944 42.059 0.306 0.000 1.294 445 L HN 0.806 nan 8.230 nan 0.000 0.414 446 K N 0.585 121.211 120.400 0.376 0.000 2.477 446 K HA 0.519 4.840 4.320 0.001 0.000 0.255 446 K C -0.607 176.064 176.600 0.117 0.000 0.952 446 K CA -0.806 55.593 56.287 0.186 0.000 0.826 446 K CB 1.986 34.430 32.500 -0.093 0.000 1.331 446 K HN 0.554 nan 8.250 nan 0.000 0.437 447 E N 0.074 120.347 120.200 0.122 0.000 2.360 447 E HA -0.155 4.196 4.350 0.001 0.000 0.238 447 E C -0.682 175.963 176.600 0.074 0.000 1.186 447 E CA 0.506 56.960 56.400 0.089 0.000 0.719 447 E CB -1.324 28.386 29.700 0.018 0.000 1.236 447 E HN 0.388 nan 8.360 nan 0.000 0.386 448 V N 1.260 121.235 119.914 0.103 0.000 2.485 448 V HA 0.109 4.230 4.120 0.001 0.000 0.287 448 V C 0.584 176.677 176.094 -0.001 0.000 1.022 448 V CA 0.229 62.572 62.300 0.072 0.000 1.067 448 V CB 1.154 33.044 31.823 0.113 0.000 0.967 448 V HN 0.098 nan 8.190 nan 0.000 0.479 449 V N 5.978 125.885 119.914 -0.011 0.000 2.623 449 V HA 0.375 4.496 4.120 0.001 0.000 0.304 449 V C -0.979 175.103 176.094 -0.020 0.000 1.054 449 V CA -0.869 61.400 62.300 -0.051 0.000 0.882 449 V CB 1.864 33.658 31.823 -0.049 0.000 1.002 449 V HN 0.745 nan 8.190 nan 0.000 0.424 450 Y N 5.706 125.886 120.300 -0.201 0.000 2.352 450 Y HA 0.747 5.297 4.550 0.001 0.000 0.339 450 Y C -0.099 175.742 175.900 -0.099 0.000 0.992 450 Y CA -0.626 57.393 58.100 -0.134 0.000 1.100 450 Y CB 1.368 39.698 38.460 -0.217 0.000 1.192 450 Y HN 0.721 nan 8.280 nan 0.000 0.458 451 K N 3.744 123.639 120.400 -0.841 0.000 2.469 451 K HA 0.651 4.972 4.320 0.001 0.000 0.254 451 K C -1.692 174.459 176.600 -0.748 0.000 0.939 451 K CA -0.928 54.983 56.287 -0.627 0.000 0.812 451 K CB 2.006 34.337 32.500 -0.282 0.000 1.301 451 K HN 0.764 nan 8.250 nan 0.000 0.433 452 N N 0.246 118.717 118.700 -0.383 0.000 3.283 452 N HA 0.262 5.003 4.740 0.001 0.000 0.338 452 N C -0.121 175.334 175.510 -0.092 0.000 1.517 452 N CA -0.935 52.001 53.050 -0.190 0.000 0.733 452 N CB 0.120 38.587 38.487 -0.034 0.000 1.797 452 N HN 0.551 nan 8.380 nan 0.000 0.637 453 N N -0.573 118.100 118.700 -0.044 0.000 2.289 453 N HA -0.075 4.666 4.740 0.001 0.000 0.184 453 N C -0.349 175.152 175.510 -0.016 0.000 1.016 453 N CA 1.079 54.111 53.050 -0.030 0.000 0.872 453 N CB -0.181 38.296 38.487 -0.017 0.000 0.973 453 N HN 0.555 nan 8.380 nan 0.000 0.433 454 D N -0.476 119.924 120.400 0.001 0.000 2.449 454 D HA 0.131 4.771 4.640 0.001 0.000 0.210 454 D C 0.002 176.316 176.300 0.023 0.000 1.094 454 D CA 0.157 54.166 54.000 0.015 0.000 0.846 454 D CB 1.525 42.342 40.800 0.029 0.000 1.003 454 D HN -0.114 nan 8.370 nan 0.000 0.504 455 V N 0.329 120.258 119.914 0.026 0.000 3.012 455 V HA 0.410 4.531 4.120 0.001 0.000 0.307 455 V C -1.599 174.493 176.094 -0.004 0.000 1.166 455 V CA -0.873 61.449 62.300 0.036 0.000 0.974 455 V CB 3.353 35.235 31.823 0.099 0.000 1.040 455 V HN -0.128 nan 8.190 nan 0.000 0.428 456 R N 4.941 125.430 120.500 -0.020 0.000 2.476 456 R HA 0.664 5.005 4.340 0.001 0.000 0.305 456 R C -1.951 174.308 176.300 -0.068 0.000 0.965 456 R CA -0.618 55.447 56.100 -0.059 0.000 0.867 456 R CB 1.438 31.697 30.300 -0.068 0.000 1.176 456 R HN 0.704 nan 8.270 nan 0.000 0.447 457 L N 4.559 125.730 121.223 -0.086 0.000 2.301 457 L HA 0.376 4.717 4.340 0.001 0.000 0.278 457 L C -0.267 176.462 176.870 -0.234 0.000 1.022 457 L CA -0.441 54.266 54.840 -0.222 0.000 0.854 457 L CB 1.793 43.635 42.059 -0.361 0.000 1.226 457 L HN 0.586 nan 8.230 nan 0.000 0.429 458 E N 3.858 123.927 120.200 -0.219 0.000 1.856 458 E HA 0.111 4.462 4.350 0.001 0.000 0.263 458 E C 0.894 177.350 176.600 -0.240 0.000 1.137 458 E CA -0.179 56.103 56.400 -0.197 0.000 1.007 458 E CB 0.588 30.179 29.700 -0.181 0.000 1.117 458 E HN 0.634 nan 8.360 nan 0.000 0.438 459 L N 0.621 121.705 121.223 -0.232 0.000 2.046 459 L HA -0.213 4.128 4.340 0.001 0.000 0.208 459 L C 2.187 178.981 176.870 -0.128 0.000 1.077 459 L CA 0.998 55.710 54.840 -0.215 0.000 0.747 459 L CB -0.296 41.642 42.059 -0.203 0.000 0.896 459 L HN 0.365 nan 8.230 nan 0.000 0.432 460 S N -0.628 115.049 115.700 -0.038 0.000 2.368 460 S HA -0.205 4.266 4.470 0.001 0.000 0.225 460 S C 2.064 176.551 174.600 -0.188 0.000 1.030 460 S CA 1.278 59.499 58.200 0.034 0.000 0.999 460 S CB -0.271 63.032 63.200 0.171 0.000 0.844 460 S HN 0.334 nan 8.310 nan 0.000 0.459 461 R N 0.926 121.161 120.500 -0.442 0.000 2.073 461 R HA -0.001 4.340 4.340 0.001 0.000 0.234 461 R C 2.135 178.112 176.300 -0.539 0.000 1.134 461 R CA 1.148 56.654 56.100 -0.989 0.000 0.952 461 R CB -0.408 29.233 30.300 -1.099 0.000 0.850 461 R HN 0.350 nan 8.270 nan 0.000 0.433 462 L N 0.344 121.353 121.223 -0.356 0.000 2.131 462 L HA -0.127 4.214 4.340 0.001 0.000 0.210 462 L C 2.614 179.338 176.870 -0.245 0.000 1.092 462 L CA 1.227 55.925 54.840 -0.236 0.000 0.759 462 L CB -0.418 41.543 42.059 -0.162 0.000 0.903 462 L HN 0.330 nan 8.230 nan 0.000 0.435 463 A N -0.404 122.196 122.820 -0.366 0.000 1.970 463 A HA -0.174 4.147 4.320 0.001 0.000 0.216 463 A C 2.392 179.771 177.584 -0.341 0.000 1.170 463 A CA 1.396 53.104 52.037 -0.549 0.000 0.645 463 A CB -0.200 18.004 19.000 -1.328 0.000 0.816 463 A HN 0.310 nan 8.150 nan 0.000 0.447 464 K N -0.941 119.333 120.400 -0.210 0.000 2.242 464 K HA 0.061 4.382 4.320 0.001 0.000 0.200 464 K C 1.869 178.443 176.600 -0.043 0.000 1.050 464 K CA 0.662 56.915 56.287 -0.057 0.000 0.981 464 K CB 0.004 32.574 32.500 0.115 0.000 0.795 464 K HN 0.524 nan 8.250 nan 0.000 0.477 465 Q N -0.284 119.456 119.800 -0.098 0.000 2.402 465 Q HA 0.138 4.479 4.340 0.001 0.000 0.206 465 Q C -0.088 175.871 176.000 -0.068 0.000 0.919 465 Q CA 0.417 56.180 55.803 -0.067 0.000 0.923 465 Q CB 1.082 29.761 28.738 -0.098 0.000 1.048 465 Q HN 0.412 nan 8.270 nan 0.000 0.515 466 G N 1.656 110.401 108.800 -0.093 0.000 2.785 466 G HA2 -0.139 3.821 3.960 0.001 0.000 0.686 466 G HA3 -0.139 3.821 3.960 0.001 0.000 0.686 466 G C -1.385 173.483 174.900 -0.053 0.000 1.155 466 G CA -0.353 44.704 45.100 -0.072 0.000 0.760 466 G HN 0.149 nan 8.290 nan 0.000 0.624 467 D N 2.107 122.486 120.400 -0.035 0.000 2.836 467 D HA 0.411 5.052 4.640 0.001 0.000 0.215 467 D C -1.525 174.771 176.300 -0.008 0.000 1.255 467 D CA -1.029 52.970 54.000 -0.001 0.000 0.822 467 D CB 1.915 42.747 40.800 0.052 0.000 1.656 467 D HN 0.117 nan 8.370 nan 0.000 0.511 468 P HA -0.013 nan 4.420 nan 0.000 0.226 468 P C -0.067 177.206 177.300 -0.046 0.000 1.146 468 P CA 1.044 64.130 63.100 -0.023 0.000 0.773 468 P CB 0.405 32.095 31.700 -0.016 0.000 0.772 472 I N 3.994 124.386 120.570 -0.298 0.000 2.362 472 I HA 0.483 4.653 4.170 0.001 0.000 0.289 472 I C 0.018 175.879 176.117 -0.427 0.000 0.994 472 I CA -0.955 60.259 61.300 -0.144 0.000 1.158 472 I CB 1.498 39.511 38.000 0.022 0.000 1.315 472 I HN 0.670 nan 8.210 nan 0.000 0.451 473 H N 3.737 122.639 119.070 -0.280 0.000 2.651 473 H HA 0.425 4.982 4.556 0.001 0.000 0.353 473 H C 0.999 176.133 175.328 -0.323 0.000 1.178 473 H CA 0.075 55.867 56.048 -0.425 0.000 1.224 473 H CB 2.028 31.272 29.762 -0.864 0.000 1.702 473 H HN 0.809 nan 8.280 nan 0.000 0.550 474 G N -0.522 108.259 108.800 -0.032 0.000 2.328 474 G HA2 -0.340 3.621 3.960 0.001 0.000 0.256 474 G HA3 -0.340 3.621 3.960 0.001 0.000 0.256 474 G C 0.667 175.584 174.900 0.028 0.000 1.014 474 G CA 0.642 45.759 45.100 0.029 0.000 0.620 474 G HN 0.810 nan 8.290 nan 0.000 0.530 475 V N 0.000 119.917 119.914 0.005 0.000 2.409 475 V HA 0.000 4.121 4.120 0.001 0.000 0.244 475 V CA 0.000 62.303 62.300 0.006 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556