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 1id4_1_B DATA FIRST_RESID 304 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HXXXXXXXXX DATA SEQUENCE XXALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSXXXXXXXX XXXXXXXXXX DATA SEQUENCE XFKQVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQRXX DATA SEQUENCE STAVDXXGDP FRSDSYGLLG NSVDALYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 304 D HA 0.000 nan 4.640 nan 0.000 0.175 304 D C 0.000 176.283 176.300 -0.028 0.000 2.045 304 D CA 0.000 53.983 54.000 -0.028 0.000 0.868 304 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 305 E N 1.722 121.907 120.200 -0.024 0.000 2.072 305 E HA -0.162 4.187 4.350 -0.000 0.000 0.191 305 E C 1.762 178.344 176.600 -0.029 0.000 0.985 305 E CA 1.219 57.605 56.400 -0.023 0.000 0.801 305 E CB -0.090 29.599 29.700 -0.019 0.000 0.750 305 E HN 0.520 nan 8.360 nan 0.000 0.452 306 Q N 0.415 120.196 119.800 -0.032 0.000 2.084 306 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 306 Q C 2.298 178.269 176.000 -0.048 0.000 0.978 306 Q CA 1.868 57.648 55.803 -0.038 0.000 0.844 306 Q CB -0.169 28.546 28.738 -0.038 0.000 0.898 306 Q HN 0.319 nan 8.270 nan 0.000 0.426 307 Q N -0.242 119.529 119.800 -0.049 0.000 2.170 307 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 307 Q C 2.034 178.000 176.000 -0.057 0.000 0.976 307 Q CA 1.619 57.386 55.803 -0.059 0.000 0.858 307 Q CB -0.172 28.532 28.738 -0.056 0.000 0.907 307 Q HN 0.326 nan 8.270 nan 0.000 0.433 308 S N -0.148 115.525 115.700 -0.045 0.000 2.355 308 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 308 S C 1.891 176.466 174.600 -0.042 0.000 1.031 308 S CA 1.476 59.652 58.200 -0.039 0.000 0.993 308 S CB -0.142 63.041 63.200 -0.028 0.000 0.859 308 S HN 0.549 nan 8.310 nan 0.000 0.453 309 Q N 0.505 120.280 119.800 -0.042 0.000 2.096 309 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 309 Q C 2.543 178.508 176.000 -0.059 0.000 0.982 309 Q CA 1.441 57.218 55.803 -0.043 0.000 0.850 309 Q CB -0.470 28.242 28.738 -0.043 0.000 0.901 309 Q HN 0.698 nan 8.270 nan 0.000 0.422 310 A N 1.020 123.797 122.820 -0.071 0.000 1.917 310 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 310 A C 2.112 179.636 177.584 -0.099 0.000 1.182 310 A CA 1.848 53.829 52.037 -0.093 0.000 0.633 310 A CB -0.723 18.216 19.000 -0.102 0.000 0.819 310 A HN 0.343 nan 8.150 nan 0.000 0.448 311 V N -3.417 116.445 119.914 -0.086 0.000 3.415 311 V HA 0.634 4.753 4.120 -0.000 0.000 0.325 311 V C 0.871 176.928 176.094 -0.061 0.000 1.313 311 V CA -0.389 61.860 62.300 -0.085 0.000 1.228 311 V CB -1.681 30.091 31.823 -0.084 0.000 1.131 311 V HN 0.598 nan 8.190 nan 0.000 0.433 312 A N 1.200 123.988 122.820 -0.053 0.000 2.310 312 A HA 0.661 4.981 4.320 -0.000 0.000 0.260 312 A C -2.101 175.455 177.584 -0.045 0.000 1.112 312 A CA -1.230 50.787 52.037 -0.034 0.000 0.804 312 A CB -0.505 18.483 19.000 -0.019 0.000 1.081 312 A HN 0.457 nan 8.150 nan 0.000 0.499 313 P HA 0.284 nan 4.420 nan 0.000 0.267 313 P C -1.041 176.173 177.300 -0.143 0.000 1.200 313 P CA 0.060 63.084 63.100 -0.126 0.000 0.772 313 P CB 0.567 32.168 31.700 -0.165 0.000 0.855 314 V N 3.956 123.751 119.914 -0.200 0.000 2.487 314 V HA 0.313 4.433 4.120 -0.000 0.000 0.298 314 V C -0.565 175.411 176.094 -0.198 0.000 1.028 314 V CA -0.484 61.767 62.300 -0.082 0.000 0.860 314 V CB 0.838 32.682 31.823 0.035 0.000 0.991 314 V HN 0.401 nan 8.190 nan 0.000 0.427 315 Y N 3.061 123.389 120.300 0.046 0.000 2.376 315 Y HA 0.702 5.252 4.550 -0.000 0.000 0.325 315 Y C 0.194 176.103 175.900 0.016 0.000 1.199 315 Y CA -0.527 57.565 58.100 -0.013 0.000 1.206 315 Y CB 1.937 40.350 38.460 -0.079 0.000 1.229 315 Y HN 0.409 nan 8.280 nan 0.000 0.480 316 V N 1.844 121.775 119.914 0.029 0.000 2.733 316 V HA 0.924 5.044 4.120 -0.000 0.000 0.306 316 V C -0.637 175.337 176.094 -0.200 0.000 1.084 316 V CA -0.191 61.988 62.300 -0.201 0.000 0.905 316 V CB 1.671 33.236 31.823 -0.430 0.000 1.010 316 V HN 0.881 nan 8.190 nan 0.000 0.424 317 G N 2.953 111.631 108.800 -0.202 0.000 2.642 317 G HA2 0.930 4.890 3.960 -0.000 0.000 0.293 317 G HA3 0.930 4.890 3.960 -0.000 0.000 0.293 317 G C -0.356 174.255 174.900 -0.481 0.000 1.341 317 G CA -0.295 44.582 45.100 -0.372 0.000 0.916 317 G HN 1.716 nan 8.290 nan 0.000 0.474 318 G N -1.323 106.699 108.800 -1.296 0.000 2.336 318 G HA2 0.451 4.411 3.960 -0.000 0.000 0.300 318 G HA3 0.451 4.411 3.960 -0.000 0.000 0.300 318 G C -1.436 172.845 174.900 -1.032 0.000 1.375 318 G CA -1.015 43.569 45.100 -0.861 0.000 0.885 318 G HN 0.557 nan 8.290 nan 0.000 0.599 319 F N 0.318 120.075 119.950 -0.321 0.000 2.399 319 F HA 0.473 5.000 4.527 -0.000 0.000 0.342 319 F C 1.762 177.478 175.800 -0.141 0.000 1.106 319 F CA -0.461 57.429 58.000 -0.183 0.000 1.196 319 F CB 1.336 40.325 39.000 -0.018 0.000 1.163 319 F HN 0.255 nan 8.300 nan 0.000 0.547 320 L N 2.215 123.452 121.223 0.022 0.000 2.477 320 L HA 0.392 4.732 4.340 -0.000 0.000 0.220 320 L C 0.542 177.484 176.870 0.119 0.000 1.106 320 L CA 0.163 55.031 54.840 0.047 0.000 0.851 320 L CB -0.113 41.962 42.059 0.028 0.000 0.994 320 L HN 0.682 nan 8.230 nan 0.000 0.462 321 A N -0.075 122.824 122.820 0.131 0.000 2.577 321 A HA 0.631 4.951 4.320 -0.000 0.000 0.297 321 A C -1.065 176.510 177.584 -0.015 0.000 1.060 321 A CA -0.630 51.464 52.037 0.094 0.000 0.697 321 A CB 1.407 20.491 19.000 0.139 0.000 1.281 321 A HN -0.030 nan 8.150 nan 0.000 0.402 322 R N 1.924 122.397 120.500 -0.045 0.000 2.337 322 R HA 0.304 4.644 4.340 -0.000 0.000 0.319 322 R C -0.495 175.780 176.300 -0.042 0.000 0.954 322 R CA -0.433 55.572 56.100 -0.158 0.000 0.840 322 R CB 0.729 30.959 30.300 -0.117 0.000 1.164 322 R HN 0.816 nan 8.270 nan 0.000 0.472 323 Y N 1.124 121.455 120.300 0.052 0.000 2.569 323 Y HA -0.176 4.374 4.550 -0.000 0.000 0.293 323 Y C 1.779 177.695 175.900 0.026 0.000 1.144 323 Y CA 0.839 58.968 58.100 0.047 0.000 1.321 323 Y CB -0.166 38.325 38.460 0.052 0.000 0.982 323 Y HN 0.542 nan 8.280 nan 0.000 0.558 324 D N -1.234 119.240 120.400 0.122 0.000 2.354 324 D HA -0.048 4.592 4.640 -0.000 0.000 0.209 324 D C 0.157 176.500 176.300 0.072 0.000 1.015 324 D CA 0.258 54.305 54.000 0.078 0.000 0.867 324 D CB -0.014 40.803 40.800 0.029 0.000 0.933 324 D HN 0.217 nan 8.370 nan 0.000 0.520 325 Q N 1.049 120.895 119.800 0.077 0.000 2.331 325 Q HA 0.258 4.598 4.340 -0.000 0.000 0.257 325 Q C -0.757 175.291 176.000 0.081 0.000 0.957 325 Q CA -0.194 55.660 55.803 0.084 0.000 0.923 325 Q CB 1.989 30.783 28.738 0.094 0.000 1.212 325 Q HN -0.008 nan 8.270 nan 0.000 0.443 326 S N 4.909 120.648 115.700 0.065 0.000 2.410 326 S HA 0.442 4.912 4.470 -0.000 0.000 0.304 326 S C -1.956 172.668 174.600 0.041 0.000 1.095 326 S CA -1.092 57.140 58.200 0.053 0.000 1.089 326 S CB 0.385 63.609 63.200 0.041 0.000 0.968 326 S HN 0.330 nan 8.310 nan 0.000 0.480 327 P HA 0.374 nan 4.420 nan 0.000 0.278 327 P C -0.070 177.244 177.300 0.024 0.000 1.238 327 P CA -0.428 62.693 63.100 0.034 0.000 0.794 327 P CB 0.900 32.629 31.700 0.047 0.000 0.955 328 D N 0.390 120.799 120.400 0.014 0.000 2.144 328 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 328 D C 0.246 176.555 176.300 0.015 0.000 0.978 328 D CA 1.241 55.247 54.000 0.011 0.000 0.833 328 D CB 0.253 41.055 40.800 0.003 0.000 0.961 328 D HN 0.547 nan 8.370 nan 0.000 0.470 329 E N 0.054 120.266 120.200 0.020 0.000 2.229 329 E HA 0.358 4.708 4.350 -0.000 0.000 0.283 329 E C 0.640 177.258 176.600 0.028 0.000 1.030 329 E CA -0.417 55.997 56.400 0.023 0.000 0.836 329 E CB 1.722 31.437 29.700 0.025 0.000 1.068 329 E HN -0.006 nan 8.360 nan 0.000 0.401 330 A N 4.361 127.196 122.820 0.025 0.000 1.902 330 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 330 A C 1.924 179.529 177.584 0.035 0.000 1.181 330 A CA 1.750 53.804 52.037 0.028 0.000 0.623 330 A CB -0.486 18.527 19.000 0.021 0.000 0.818 330 A HN 0.833 nan 8.150 nan 0.000 0.443 331 E N 0.113 120.332 120.200 0.032 0.000 2.331 331 E HA -0.144 4.206 4.350 -0.000 0.000 0.199 331 E C 1.327 177.957 176.600 0.050 0.000 1.008 331 E CA 1.126 57.548 56.400 0.036 0.000 0.843 331 E CB -0.383 29.332 29.700 0.025 0.000 0.761 331 E HN 0.628 nan 8.360 nan 0.000 0.507 332 L N 1.012 122.267 121.223 0.054 0.000 2.592 332 L HA 0.235 4.575 4.340 -0.000 0.000 0.227 332 L C 0.814 177.735 176.870 0.085 0.000 1.127 332 L CA -0.354 54.529 54.840 0.070 0.000 0.884 332 L CB 0.054 42.153 42.059 0.065 0.000 1.065 332 L HN 0.119 nan 8.230 nan 0.000 0.457 333 L N 1.504 122.772 121.223 0.076 0.000 2.453 333 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 333 L C -0.359 176.574 176.870 0.104 0.000 1.182 333 L CA 0.176 55.065 54.840 0.080 0.000 0.858 333 L CB 0.873 42.965 42.059 0.054 0.000 1.120 333 L HN 0.050 nan 8.230 nan 0.000 0.474 334 L N 6.341 127.642 121.223 0.130 0.000 2.490 334 L HA 0.454 4.794 4.340 -0.000 0.000 0.261 334 L C -2.464 174.520 176.870 0.190 0.000 1.232 334 L CA -1.017 53.923 54.840 0.166 0.000 0.892 334 L CB 0.965 43.165 42.059 0.234 0.000 1.085 334 L HN 0.266 nan 8.230 nan 0.000 0.491 335 P HA 0.257 nan 4.420 nan 0.000 0.272 335 P C 0.522 177.723 177.300 -0.165 0.000 1.223 335 P CA -0.269 62.803 63.100 -0.046 0.000 0.784 335 P CB 0.789 32.432 31.700 -0.093 0.000 0.923 336 R N 2.432 122.616 120.500 -0.527 0.000 2.091 336 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 336 R C 1.530 177.668 176.300 -0.271 0.000 1.136 336 R CA 2.224 57.890 56.100 -0.724 0.000 0.959 336 R CB -0.566 29.157 30.300 -0.962 0.000 0.856 336 R HN 0.626 nan 8.270 nan 0.000 0.437 337 D N -0.295 119.968 120.400 -0.229 0.000 2.144 337 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 337 D C 1.835 178.021 176.300 -0.191 0.000 0.984 337 D CA 1.255 55.155 54.000 -0.166 0.000 0.834 337 D CB -0.349 40.352 40.800 -0.166 0.000 0.955 337 D HN 0.226 nan 8.370 nan 0.000 0.465 338 V N 1.096 120.851 119.914 -0.265 0.000 2.358 338 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 338 V C 2.977 178.817 176.094 -0.424 0.000 1.047 338 V CA 1.116 63.119 62.300 -0.495 0.000 1.035 338 V CB -0.344 31.165 31.823 -0.524 0.000 0.658 338 V HN 0.105 nan 8.190 nan 0.000 0.452 339 V N 0.100 119.978 119.914 -0.059 0.000 2.295 339 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 339 V C 2.432 178.708 176.094 0.303 0.000 1.049 339 V CA 2.139 64.615 62.300 0.294 0.000 1.024 339 V CB -0.688 31.402 31.823 0.445 0.000 0.648 339 V HN 0.623 nan 8.190 nan 0.000 0.447 340 E N -0.687 119.608 120.200 0.159 0.000 2.110 340 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 340 E C 2.151 178.854 176.600 0.172 0.000 0.988 340 E CA 1.434 57.934 56.400 0.166 0.000 0.804 340 E CB -0.258 29.500 29.700 0.097 0.000 0.745 340 E HN 0.737 nan 8.360 nan 0.000 0.458 341 H N -0.014 119.033 119.070 -0.038 0.000 2.319 341 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 341 H C 1.506 176.891 175.328 0.094 0.000 1.092 341 H CA 1.854 57.856 56.048 -0.076 0.000 1.302 341 H CB -0.080 29.498 29.762 -0.307 0.000 1.373 341 H HN 0.213 nan 8.280 nan 0.000 0.497 342 W N -0.431 120.904 121.300 0.059 0.000 2.518 342 W HA 0.010 4.670 4.660 -0.000 0.000 0.273 342 W C 2.089 178.742 176.519 0.224 0.000 1.247 342 W CA 0.025 57.395 57.345 0.041 0.000 1.288 342 W CB -1.003 28.456 29.460 -0.001 0.000 1.107 342 W HN 0.275 nan 8.180 nan 0.000 0.586 343 L N -0.355 121.185 121.223 0.527 0.000 1.961 343 L HA -0.113 4.227 4.340 -0.000 0.000 0.209 343 L C 1.369 178.399 176.870 0.266 0.000 1.075 343 L CA 2.004 57.068 54.840 0.373 0.000 0.749 343 L CB -1.330 40.906 42.059 0.294 0.000 0.890 343 L HN -0.087 nan 8.230 nan 0.000 0.433 357 L N 3.106 124.365 121.223 0.059 0.000 2.426 357 L HA 0.380 4.720 4.340 -0.000 0.000 0.271 357 L C -1.754 175.152 176.870 0.059 0.000 1.169 357 L CA -1.550 53.321 54.840 0.050 0.000 0.836 357 L CB 0.658 42.740 42.059 0.039 0.000 1.112 357 L HN 0.529 nan 8.230 nan 0.000 0.465 358 P HA 0.135 nan 4.420 nan 0.000 0.274 358 P C -1.047 176.253 177.300 -0.000 0.000 1.231 358 P CA -0.522 62.600 63.100 0.037 0.000 0.790 358 P CB 1.602 33.315 31.700 0.023 0.000 0.951 359 L N 3.219 124.424 121.223 -0.031 0.000 2.313 359 L HA 0.467 4.807 4.340 -0.000 0.000 0.283 359 L C -0.279 176.515 176.870 -0.126 0.000 1.013 359 L CA -0.237 54.549 54.840 -0.091 0.000 0.816 359 L CB 0.626 42.609 42.059 -0.125 0.000 1.236 359 L HN 0.494 nan 8.230 nan 0.000 0.419 360 N N 4.329 122.937 118.700 -0.153 0.000 2.761 360 N HA 0.542 5.281 4.740 -0.000 0.000 0.283 360 N C -1.377 173.976 175.510 -0.262 0.000 1.377 360 N CA -0.801 52.140 53.050 -0.182 0.000 0.791 360 N CB 0.970 39.393 38.487 -0.106 0.000 1.540 360 N HN 0.245 nan 8.380 nan 0.000 0.539 361 I N 1.035 121.452 120.570 -0.255 0.000 2.304 361 I HA 0.245 4.415 4.170 -0.000 0.000 0.291 361 I C 0.800 176.814 176.117 -0.171 0.000 1.018 361 I CA 0.039 61.161 61.300 -0.296 0.000 1.260 361 I CB -0.471 37.372 38.000 -0.262 0.000 1.390 361 I HN 0.913 nan 8.210 nan 0.000 0.475 362 N N 6.147 124.734 118.700 -0.189 0.000 2.716 362 N HA -0.248 4.492 4.740 -0.000 0.000 0.250 362 N C 0.068 175.549 175.510 -0.048 0.000 1.033 362 N CA 0.571 53.554 53.050 -0.110 0.000 0.727 362 N CB -0.598 37.915 38.487 0.042 0.000 0.950 362 N HN 0.757 nan 8.380 nan 0.000 0.541 363 H N -2.762 116.302 119.070 -0.010 0.000 3.080 363 H HA -0.187 4.369 4.556 -0.000 0.000 0.254 363 H C -0.274 175.046 175.328 -0.013 0.000 1.179 363 H CA 1.443 57.486 56.048 -0.008 0.000 1.144 363 H CB -1.486 28.280 29.762 0.007 0.000 1.261 363 H HN 0.519 nan 8.280 nan 0.000 0.333 364 D N 1.420 121.845 120.400 0.043 0.000 2.339 364 D HA 0.073 4.713 4.640 -0.000 0.000 0.241 364 D C 0.969 177.260 176.300 -0.015 0.000 1.183 364 D CA -0.293 53.717 54.000 0.018 0.000 0.859 364 D CB 0.586 41.388 40.800 0.003 0.000 1.067 364 D HN 0.059 nan 8.370 nan 0.000 0.484 365 D N 1.940 122.335 120.400 -0.008 0.000 2.311 365 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 365 D C 1.532 177.798 176.300 -0.057 0.000 0.972 365 D CA 1.129 55.115 54.000 -0.023 0.000 0.887 365 D CB 0.071 40.863 40.800 -0.013 0.000 0.915 365 D HN 0.558 nan 8.370 nan 0.000 0.497 366 T N -2.630 111.872 114.554 -0.085 0.000 3.144 366 T HA 0.387 4.737 4.350 -0.000 0.000 0.249 366 T C 1.009 175.544 174.700 -0.275 0.000 1.089 366 T CA -0.015 61.993 62.100 -0.153 0.000 0.989 366 T CB 0.356 69.136 68.868 -0.146 0.000 0.992 366 T HN 0.030 nan 8.240 nan 0.000 0.540 367 A N 1.109 123.822 122.820 -0.178 0.000 2.855 367 A HA 0.649 4.969 4.320 -0.000 0.000 0.301 367 A C 0.119 177.703 177.584 -0.000 0.000 1.076 367 A CA -0.519 51.435 52.037 -0.138 0.000 1.004 367 A CB 0.091 19.069 19.000 -0.036 0.000 1.152 367 A HN 0.361 nan 8.150 nan 0.000 0.531 368 V N 1.372 121.290 119.914 0.007 0.000 2.470 368 V HA 0.129 4.249 4.120 -0.000 0.000 0.276 368 V C 1.370 177.491 176.094 0.044 0.000 1.040 368 V CA 0.676 62.976 62.300 0.001 0.000 1.008 368 V CB 1.080 32.907 31.823 0.007 0.000 0.990 368 V HN 0.675 nan 8.190 nan 0.000 0.477 369 V N 1.766 121.597 119.914 -0.139 0.000 3.477 369 V HA 0.831 4.951 4.120 -0.000 0.000 0.297 369 V C 0.647 176.664 176.094 -0.129 0.000 1.433 369 V CA 0.844 62.991 62.300 -0.255 0.000 1.052 369 V CB -0.117 31.220 31.823 -0.809 0.000 0.895 369 V HN 1.072 nan 8.190 nan 0.000 0.438 370 G N 0.274 109.033 108.800 -0.068 0.000 2.452 370 G HA2 0.406 4.366 3.960 -0.000 0.000 0.224 370 G HA3 0.406 4.366 3.960 -0.000 0.000 0.224 370 G C -1.147 173.779 174.900 0.043 0.000 1.208 370 G CA -0.043 45.048 45.100 -0.015 0.000 0.946 370 G HN 1.079 nan 8.290 nan 0.000 0.481 371 H N -1.614 117.425 119.070 -0.052 0.000 2.990 371 H HA 0.711 5.267 4.556 -0.000 0.000 0.343 371 H C -1.385 173.924 175.328 -0.031 0.000 1.270 371 H CA -0.742 55.286 56.048 -0.034 0.000 1.118 371 H CB 1.201 30.956 29.762 -0.012 0.000 1.861 371 H HN 0.582 nan 8.280 nan 0.000 0.544 372 V N 1.049 120.975 119.914 0.020 0.000 2.498 372 V HA 0.379 4.499 4.120 -0.000 0.000 0.279 372 V C 1.124 177.286 176.094 0.114 0.000 1.048 372 V CA 0.381 62.667 62.300 -0.023 0.000 0.967 372 V CB 0.755 32.566 31.823 -0.021 0.000 0.988 372 V HN 0.989 nan 8.190 nan 0.000 0.473 373 A N 3.683 126.553 122.820 0.083 0.000 2.288 373 A HA 0.816 5.136 4.320 -0.000 0.000 0.216 373 A C 0.760 178.461 177.584 0.195 0.000 1.199 373 A CA 0.630 52.801 52.037 0.223 0.000 0.891 373 A CB 0.301 19.471 19.000 0.284 0.000 0.923 373 A HN 1.329 nan 8.150 nan 0.000 0.500 374 A N -0.608 122.281 122.820 0.114 0.000 2.582 374 A HA 0.667 4.987 4.320 -0.000 0.000 0.297 374 A C -1.176 176.414 177.584 0.010 0.000 1.059 374 A CA -0.249 51.845 52.037 0.096 0.000 0.705 374 A CB 0.623 19.747 19.000 0.205 0.000 1.279 374 A HN 0.146 nan 8.150 nan 0.000 0.404 375 M N 1.656 121.242 119.600 -0.023 0.000 2.267 375 M HA 0.475 4.955 4.480 -0.000 0.000 0.289 375 M C -0.965 175.316 176.300 -0.031 0.000 1.043 375 M CA -0.415 54.833 55.300 -0.087 0.000 0.928 375 M CB 2.352 34.818 32.600 -0.223 0.000 1.613 375 M HN 0.812 nan 8.290 nan 0.000 0.450 376 Q N 1.693 121.498 119.800 0.009 0.000 2.292 376 Q HA 0.408 4.748 4.340 -0.000 0.000 0.270 376 Q C -1.116 174.924 176.000 0.065 0.000 1.024 376 Q CA -0.194 55.628 55.803 0.031 0.000 0.768 376 Q CB 2.326 31.076 28.738 0.020 0.000 1.250 376 Q HN 0.641 nan 8.270 nan 0.000 0.447 377 S N 3.587 119.353 115.700 0.109 0.000 2.448 377 S HA 0.583 5.053 4.470 -0.000 0.000 0.279 377 S C -0.113 174.602 174.600 0.191 0.000 1.195 377 S CA -0.221 58.106 58.200 0.211 0.000 1.051 377 S CB -0.378 62.981 63.200 0.264 0.000 0.948 377 S HN 0.559 nan 8.310 nan 0.000 0.493 378 V N 4.070 124.116 119.914 0.219 0.000 3.229 378 V HA 0.631 4.751 4.120 -0.000 0.000 0.310 378 V C 1.598 177.851 176.094 0.265 0.000 1.206 378 V CA -0.959 61.450 62.300 0.182 0.000 1.051 378 V CB 0.999 32.891 31.823 0.115 0.000 1.183 378 V HN 0.880 nan 8.190 nan 0.000 0.466 379 R N -0.367 120.245 120.500 0.186 0.000 2.113 379 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 379 R C 1.365 177.805 176.300 0.234 0.000 1.142 379 R CA 2.632 58.843 56.100 0.184 0.000 0.953 379 R CB -0.282 30.081 30.300 0.105 0.000 0.860 379 R HN 0.917 nan 8.270 nan 0.000 0.438 380 D N -0.973 119.520 120.400 0.155 0.000 2.339 380 D HA 0.184 4.824 4.640 -0.000 0.000 0.217 380 D C 0.617 176.802 176.300 -0.192 0.000 1.050 380 D CA 0.967 54.977 54.000 0.017 0.000 0.856 380 D CB 1.159 41.879 40.800 -0.133 0.000 0.922 380 D HN 0.493 nan 8.370 nan 0.000 0.518 381 G N 0.398 109.024 108.800 -0.289 0.000 2.345 381 G HA2 0.181 4.141 3.960 -0.000 0.000 0.285 381 G HA3 0.181 4.141 3.960 -0.000 0.000 0.285 381 G C -2.080 172.617 174.900 -0.338 0.000 1.297 381 G CA -0.974 43.535 45.100 -0.985 0.000 0.875 381 G HN 0.066 nan 8.290 nan 0.000 0.506 382 L N 0.706 121.818 121.223 -0.185 0.000 2.265 382 L HA 0.845 5.185 4.340 -0.000 0.000 0.288 382 L C -0.838 176.028 176.870 -0.008 0.000 1.058 382 L CA -0.948 53.920 54.840 0.048 0.000 0.809 382 L CB 0.560 42.702 42.059 0.138 0.000 1.179 382 L HN 0.550 nan 8.230 nan 0.000 0.429 383 F N 6.083 125.840 119.950 -0.322 0.000 2.480 383 F HA 0.673 5.200 4.527 -0.000 0.000 0.329 383 F C -0.144 175.423 175.800 -0.389 0.000 1.091 383 F CA -0.544 57.078 58.000 -0.629 0.000 0.972 383 F CB 1.244 39.650 39.000 -0.991 0.000 1.150 383 F HN 0.814 nan 8.300 nan 0.000 0.467 384 C N 7.400 126.125 119.300 -0.959 0.000 2.994 384 C HA 0.832 5.292 4.460 -0.000 0.000 0.304 384 C C -2.132 172.478 174.990 -0.633 0.000 1.273 384 C CA -0.924 57.772 59.018 -0.536 0.000 1.537 384 C CB 1.464 28.986 27.740 -0.364 0.000 2.001 384 C HN 0.952 nan 8.230 nan 0.000 0.471 385 L N 3.239 124.315 121.223 -0.245 0.000 2.406 385 L HA 0.775 5.115 4.340 -0.000 0.000 0.272 385 L C 0.051 176.863 176.870 -0.096 0.000 0.980 385 L CA 0.467 55.223 54.840 -0.141 0.000 0.831 385 L CB 1.072 43.155 42.059 0.039 0.000 1.253 385 L HN 1.251 nan 8.230 nan 0.000 0.406 386 G N 2.914 111.633 108.800 -0.135 0.000 2.644 386 G HA2 0.579 4.539 3.960 -0.000 0.000 0.307 386 G HA3 0.579 4.539 3.960 -0.000 0.000 0.307 386 G C -1.482 173.286 174.900 -0.219 0.000 1.250 386 G CA -0.435 44.557 45.100 -0.180 0.000 0.996 386 G HN 0.667 nan 8.290 nan 0.000 0.489 387 C N 0.802 119.847 119.300 -0.424 0.000 2.381 387 C HA 0.590 5.050 4.460 -0.000 0.000 0.328 387 C C -0.314 174.440 174.990 -0.394 0.000 1.190 387 C CA -0.508 58.182 59.018 -0.546 0.000 1.369 387 C CB 0.114 27.455 27.740 -0.664 0.000 2.029 387 C HN 0.508 nan 8.230 nan 0.000 0.448 388 V N 6.952 126.707 119.914 -0.263 0.000 2.389 388 V HA 0.330 4.449 4.120 -0.000 0.000 0.264 388 V C 1.332 177.363 176.094 -0.105 0.000 1.049 388 V CA 0.717 62.949 62.300 -0.113 0.000 0.932 388 V CB 0.963 32.812 31.823 0.043 0.000 1.011 388 V HN 1.026 nan 8.190 nan 0.000 0.475 389 T N -0.127 114.392 114.554 -0.058 0.000 2.964 389 T HA 0.071 4.421 4.350 -0.000 0.000 0.249 389 T C 1.112 175.820 174.700 0.013 0.000 1.000 389 T CA 0.501 62.587 62.100 -0.023 0.000 0.992 389 T CB 0.197 69.076 68.868 0.019 0.000 1.087 389 T HN 0.527 nan 8.240 nan 0.000 0.489 390 S N 3.566 119.282 115.700 0.028 0.000 2.737 390 S HA 0.086 4.556 4.470 -0.000 0.000 0.315 390 S C -1.431 173.184 174.600 0.024 0.000 1.236 390 S CA -0.830 57.395 58.200 0.042 0.000 1.093 390 S CB 0.569 63.788 63.200 0.030 0.000 0.832 390 S HN 0.162 nan 8.310 nan 0.000 0.507 391 P HA -0.052 nan 4.420 nan 0.000 0.216 391 P C 1.388 178.669 177.300 -0.031 0.000 1.153 391 P CA 1.098 64.193 63.100 -0.008 0.000 0.848 391 P CB 0.127 31.832 31.700 0.008 0.000 0.787 392 R N -1.668 118.835 120.500 0.005 0.000 2.070 392 R HA -0.144 4.196 4.340 -0.000 0.000 0.233 392 R C 2.266 178.473 176.300 -0.155 0.000 1.137 392 R CA 1.434 57.536 56.100 0.004 0.000 0.945 392 R CB -1.209 29.199 30.300 0.180 0.000 0.845 392 R HN 0.167 nan 8.270 nan 0.000 0.430 393 F N 1.318 120.937 119.950 -0.551 0.000 2.069 393 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 393 F C 1.858 177.430 175.800 -0.380 0.000 1.113 393 F CA 1.349 58.874 58.000 -0.791 0.000 1.214 393 F CB -0.317 38.104 39.000 -0.966 0.000 0.978 393 F HN -0.101 nan 8.300 nan 0.000 0.474 394 L N 0.677 121.702 121.223 -0.331 0.000 2.079 394 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 394 L C 2.419 179.094 176.870 -0.324 0.000 1.081 394 L CA 2.030 56.665 54.840 -0.342 0.000 0.752 394 L CB -1.601 40.368 42.059 -0.150 0.000 0.896 394 L HN 0.293 nan 8.230 nan 0.000 0.433 395 E N -0.230 119.825 120.200 -0.241 0.000 2.072 395 E HA -0.186 4.164 4.350 -0.000 0.000 0.191 395 E C 2.105 178.555 176.600 -0.251 0.000 0.985 395 E CA 1.105 57.386 56.400 -0.199 0.000 0.801 395 E CB -0.165 29.460 29.700 -0.124 0.000 0.750 395 E HN 0.302 nan 8.360 nan 0.000 0.452 396 I N -0.021 120.373 120.570 -0.293 0.000 2.179 396 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 396 I C 2.350 178.208 176.117 -0.431 0.000 1.088 396 I CA 0.789 61.907 61.300 -0.303 0.000 1.357 396 I CB -0.763 37.084 38.000 -0.256 0.000 1.051 396 I HN 0.041 nan 8.210 nan 0.000 0.409 397 V N 0.552 120.120 119.914 -0.576 0.000 2.407 397 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 397 V C 2.707 178.469 176.094 -0.554 0.000 1.055 397 V CA 1.828 63.735 62.300 -0.654 0.000 1.049 397 V CB -0.762 30.672 31.823 -0.649 0.000 0.662 397 V HN 0.407 nan 8.190 nan 0.000 0.455 398 R N 0.132 120.397 120.500 -0.393 0.000 2.073 398 R HA -0.158 4.182 4.340 -0.000 0.000 0.234 398 R C 2.564 178.691 176.300 -0.287 0.000 1.134 398 R CA 1.710 57.635 56.100 -0.292 0.000 0.952 398 R CB -0.178 29.994 30.300 -0.214 0.000 0.850 398 R HN 0.444 nan 8.270 nan 0.000 0.433 399 R N -0.207 120.124 120.500 -0.281 0.000 2.081 399 R HA -0.083 4.256 4.340 -0.000 0.000 0.235 399 R C 2.331 178.458 176.300 -0.289 0.000 1.131 399 R CA 1.423 57.380 56.100 -0.238 0.000 0.960 399 R CB -0.331 29.849 30.300 -0.200 0.000 0.856 399 R HN 0.254 nan 8.270 nan 0.000 0.436 400 A N 1.173 123.731 122.820 -0.436 0.000 1.898 400 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 400 A C 2.222 179.495 177.584 -0.518 0.000 1.181 400 A CA 1.746 53.464 52.037 -0.533 0.000 0.620 400 A CB -0.577 17.904 19.000 -0.865 0.000 0.819 400 A HN 0.435 nan 8.150 nan 0.000 0.442 401 S N 0.369 115.718 115.700 -0.585 0.000 2.419 401 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 401 S C 1.362 175.881 174.600 -0.136 0.000 1.019 401 S CA 1.387 59.420 58.200 -0.279 0.000 0.982 401 S CB -0.527 62.549 63.200 -0.207 0.000 0.789 401 S HN 0.673 nan 8.310 nan 0.000 0.490 402 E N 0.736 120.840 120.200 -0.160 0.000 2.482 402 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 402 E C 0.647 177.200 176.600 -0.078 0.000 1.047 402 E CA 0.420 56.759 56.400 -0.103 0.000 0.869 402 E CB 0.048 29.684 29.700 -0.106 0.000 0.836 402 E HN 0.432 nan 8.360 nan 0.000 0.520 403 K N 0.874 121.222 120.400 -0.088 0.000 2.537 403 K HA 0.162 4.482 4.320 -0.000 0.000 0.206 403 K C -0.048 176.540 176.600 -0.019 0.000 1.041 403 K CA -0.052 56.202 56.287 -0.055 0.000 1.090 403 K CB 1.185 33.644 32.500 -0.069 0.000 0.833 403 K HN -0.134 nan 8.250 nan 0.000 0.493 404 S N 1.226 116.927 115.700 0.002 0.000 2.433 404 S HA 0.198 4.668 4.470 -0.000 0.000 0.310 404 S C 0.945 175.560 174.600 0.024 0.000 1.097 404 S CA -0.467 57.760 58.200 0.046 0.000 1.103 404 S CB 1.059 64.337 63.200 0.129 0.000 0.992 404 S HN 0.067 nan 8.310 nan 0.000 0.469 405 E N 3.416 123.625 120.200 0.016 0.000 2.106 405 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 405 E C 1.723 178.328 176.600 0.009 0.000 0.984 405 E CA 0.710 57.114 56.400 0.007 0.000 0.806 405 E CB -0.245 29.457 29.700 0.003 0.000 0.750 405 E HN 0.664 nan 8.360 nan 0.000 0.458 406 L N 0.947 122.176 121.223 0.010 0.000 2.017 406 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 406 L C 2.323 179.203 176.870 0.016 0.000 1.073 406 L CA 1.338 56.181 54.840 0.005 0.000 0.745 406 L CB -0.522 41.530 42.059 -0.013 0.000 0.894 406 L HN -0.117 nan 8.230 nan 0.000 0.432 407 V N -0.952 118.980 119.914 0.029 0.000 2.407 407 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 407 V C 2.573 178.680 176.094 0.022 0.000 1.055 407 V CA 1.769 64.090 62.300 0.035 0.000 1.049 407 V CB -0.716 31.139 31.823 0.053 0.000 0.662 407 V HN 0.495 nan 8.190 nan 0.000 0.455 408 S N -0.491 115.217 115.700 0.013 0.000 2.400 408 S HA -0.176 4.294 4.470 -0.000 0.000 0.232 408 S C 2.006 176.611 174.600 0.009 0.000 1.025 408 S CA 1.236 59.439 58.200 0.005 0.000 0.993 408 S CB -0.320 62.880 63.200 0.000 0.000 0.808 408 S HN 0.542 nan 8.310 nan 0.000 0.478 409 R N 0.829 121.336 120.500 0.012 0.000 2.280 409 R HA 0.132 4.472 4.340 -0.000 0.000 0.207 409 R C 1.342 177.654 176.300 0.020 0.000 1.043 409 R CA 0.429 56.536 56.100 0.012 0.000 1.006 409 R CB -0.432 29.874 30.300 0.009 0.000 0.885 409 R HN 0.443 nan 8.270 nan 0.000 0.467 410 G N 1.570 110.388 108.800 0.031 0.000 2.855 410 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.352 410 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.352 410 G C -2.540 172.398 174.900 0.063 0.000 1.415 410 G CA -0.685 44.445 45.100 0.050 0.000 0.871 410 G HN 0.109 nan 8.290 nan 0.000 0.543 411 P HA 0.519 nan 4.420 nan 0.000 0.284 411 P C 0.591 177.894 177.300 0.006 0.000 1.292 411 P CA 0.157 63.297 63.100 0.066 0.000 0.800 411 P CB 0.874 32.632 31.700 0.097 0.000 1.188 412 V N -1.734 118.163 119.914 -0.027 0.000 2.599 412 V HA 0.026 4.146 4.120 -0.000 0.000 0.300 412 V C 1.978 178.052 176.094 -0.034 0.000 1.034 412 V CA 0.661 62.943 62.300 -0.029 0.000 1.115 412 V CB -0.852 30.949 31.823 -0.037 0.000 0.934 412 V HN 0.915 nan 8.190 nan 0.000 0.485 413 S N 5.565 121.254 115.700 -0.018 0.000 2.206 413 S HA -0.276 4.194 4.470 -0.000 0.000 0.454 413 S C 0.556 175.146 174.600 -0.017 0.000 1.033 413 S CA 2.928 61.120 58.200 -0.014 0.000 2.646 413 S CB -1.774 61.420 63.200 -0.010 0.000 1.946 413 S HN 1.035 nan 8.310 nan 0.000 0.522 414 P HA -0.020 nan 4.420 nan 0.000 0.218 414 P C 0.607 177.889 177.300 -0.030 0.000 1.146 414 P CA 0.865 63.956 63.100 -0.016 0.000 0.813 414 P CB -0.377 31.319 31.700 -0.007 0.000 0.778 415 L N 1.211 122.396 121.223 -0.062 0.000 2.416 415 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 415 L C 1.306 178.168 176.870 -0.015 0.000 1.161 415 L CA -0.465 54.311 54.840 -0.106 0.000 0.845 415 L CB 0.275 42.141 42.059 -0.322 0.000 1.119 415 L HN 0.115 nan 8.230 nan 0.000 0.464 416 Q N 3.656 123.471 119.800 0.026 0.000 2.332 416 Q HA 0.313 4.653 4.340 -0.000 0.000 0.263 416 Q C -2.489 173.590 176.000 0.131 0.000 0.979 416 Q CA -1.855 53.980 55.803 0.053 0.000 0.885 416 Q CB 0.381 29.129 28.738 0.018 0.000 1.218 416 Q HN 0.297 nan 8.270 nan 0.000 0.405 417 P HA 0.005 nan 4.420 nan 0.000 0.265 417 P C -1.088 176.226 177.300 0.024 0.000 1.193 417 P CA 0.370 63.519 63.100 0.082 0.000 0.765 417 P CB 0.466 32.187 31.700 0.034 0.000 0.823 418 D N 2.444 122.826 120.400 -0.030 0.000 2.411 418 D HA 0.062 4.702 4.640 -0.000 0.000 0.239 418 D C 0.664 176.861 176.300 -0.171 0.000 1.307 418 D CA -0.331 53.570 54.000 -0.165 0.000 0.930 418 D CB 0.587 41.165 40.800 -0.369 0.000 1.395 418 D HN 0.070 nan 8.370 nan 0.000 0.536 419 K N 0.333 120.671 120.400 -0.104 0.000 2.034 419 K HA -0.142 4.178 4.320 -0.000 0.000 0.214 419 K C 1.829 178.373 176.600 -0.093 0.000 1.051 419 K CA 1.386 57.624 56.287 -0.081 0.000 0.931 419 K CB 0.145 32.596 32.500 -0.081 0.000 0.715 419 K HN 0.201 nan 8.250 nan 0.000 0.446 420 V N 1.081 120.913 119.914 -0.136 0.000 2.295 420 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 420 V C 2.326 178.328 176.094 -0.153 0.000 1.049 420 V CA 1.566 63.779 62.300 -0.145 0.000 1.024 420 V CB -0.310 31.414 31.823 -0.166 0.000 0.648 420 V HN 0.118 nan 8.190 nan 0.000 0.447 421 V N -0.211 119.566 119.914 -0.228 0.000 2.407 421 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 421 V C 2.395 178.333 176.094 -0.260 0.000 1.055 421 V CA 2.060 64.182 62.300 -0.296 0.000 1.049 421 V CB -0.617 30.892 31.823 -0.523 0.000 0.662 421 V HN 0.632 nan 8.190 nan 0.000 0.455 422 E N -0.790 119.288 120.200 -0.204 0.000 2.072 422 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 422 E C 2.038 178.594 176.600 -0.073 0.000 0.985 422 E CA 1.350 57.710 56.400 -0.067 0.000 0.801 422 E CB -0.193 29.509 29.700 0.003 0.000 0.750 422 E HN 0.621 nan 8.360 nan 0.000 0.452 423 F N 1.424 121.261 119.950 -0.188 0.000 2.186 423 F HA -0.133 4.394 4.527 -0.000 0.000 0.299 423 F C 1.877 177.519 175.800 -0.263 0.000 1.090 423 F CA 1.117 58.996 58.000 -0.202 0.000 1.307 423 F CB 0.016 38.892 39.000 -0.206 0.000 1.019 423 F HN -0.085 nan 8.300 nan 0.000 0.489 424 L N -0.858 120.222 121.223 -0.238 0.000 2.056 424 L HA -0.217 4.123 4.340 -0.000 0.000 0.207 424 L C 2.502 179.022 176.870 -0.582 0.000 1.078 424 L CA 1.422 55.987 54.840 -0.457 0.000 0.749 424 L CB -0.946 40.667 42.059 -0.743 0.000 0.901 424 L HN 0.039 nan 8.230 nan 0.000 0.433 425 S N 0.018 115.476 115.700 -0.402 0.000 2.382 425 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 425 S C 1.937 176.504 174.600 -0.056 0.000 1.027 425 S CA 1.261 59.455 58.200 -0.010 0.000 0.991 425 S CB -0.469 62.818 63.200 0.146 0.000 0.823 425 S HN 0.620 nan 8.310 nan 0.000 0.469 426 G N 0.861 109.528 108.800 -0.222 0.000 2.408 426 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.213 426 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.213 426 G C 1.554 176.224 174.900 -0.383 0.000 1.177 426 G CA 0.742 45.686 45.100 -0.261 0.000 0.802 426 G HN 0.515 nan 8.290 nan 0.000 0.533 427 S N -0.168 115.116 115.700 -0.693 0.000 2.345 427 S HA 0.022 4.492 4.470 -0.000 0.000 0.219 427 S C 0.655 174.822 174.600 -0.722 0.000 1.031 427 S CA 0.628 58.282 58.200 -0.910 0.000 0.984 427 S CB -0.277 61.988 63.200 -1.559 0.000 0.874 427 S HN 0.444 nan 8.310 nan 0.000 0.451 428 Y N 0.632 120.894 120.300 -0.064 0.000 2.723 428 Y HA 0.577 5.127 4.550 -0.000 0.000 0.374 428 Y C 1.015 177.037 175.900 0.202 0.000 1.062 428 Y CA -0.666 57.483 58.100 0.082 0.000 1.321 428 Y CB -0.006 38.541 38.460 0.144 0.000 1.405 428 Y HN 0.199 nan 8.280 nan 0.000 0.583 429 A N 0.653 123.593 122.820 0.200 0.000 2.235 429 A HA 0.326 4.646 4.320 -0.000 0.000 0.208 429 A C 1.279 178.967 177.584 0.172 0.000 1.172 429 A CA 0.727 52.886 52.037 0.204 0.000 0.786 429 A CB -0.353 18.711 19.000 0.107 0.000 0.804 429 A HN 0.618 nan 8.150 nan 0.000 0.479 430 G N -1.282 107.620 108.800 0.169 0.000 2.498 430 G HA2 0.554 4.514 3.960 -0.000 0.000 0.312 430 G HA3 0.554 4.514 3.960 -0.000 0.000 0.312 430 G C -1.365 173.590 174.900 0.092 0.000 1.230 430 G CA -0.436 44.738 45.100 0.123 0.000 0.968 430 G HN 0.042 nan 8.290 nan 0.000 0.481 431 L N 0.330 121.587 121.223 0.058 0.000 2.342 431 L HA 0.791 5.131 4.340 -0.000 0.000 0.271 431 L C 0.135 177.029 176.870 0.041 0.000 1.008 431 L CA -0.825 54.021 54.840 0.010 0.000 0.818 431 L CB 2.145 44.180 42.059 -0.040 0.000 1.296 431 L HN 0.509 nan 8.230 nan 0.000 0.427 432 S N 3.004 118.720 115.700 0.027 0.000 2.736 432 S HA 0.582 5.052 4.470 -0.000 0.000 0.285 432 S C -1.447 173.254 174.600 0.167 0.000 1.163 432 S CA -0.505 57.764 58.200 0.116 0.000 1.025 432 S CB 0.731 64.041 63.200 0.185 0.000 1.030 432 S HN 0.475 nan 8.310 nan 0.000 0.486 433 L N 5.815 127.147 121.223 0.182 0.000 2.276 433 L HA 0.785 5.125 4.340 -0.000 0.000 0.286 433 L C -0.194 176.801 176.870 0.209 0.000 1.061 433 L CA 0.338 55.301 54.840 0.205 0.000 0.807 433 L CB 1.323 43.515 42.059 0.221 0.000 1.177 433 L HN 0.702 nan 8.230 nan 0.000 0.429 434 S N 2.575 118.395 115.700 0.201 0.000 2.536 434 S HA 0.920 5.390 4.470 -0.000 0.000 0.298 434 S C -0.331 174.288 174.600 0.033 0.000 1.083 434 S CA -0.254 57.982 58.200 0.060 0.000 0.995 434 S CB 1.567 64.704 63.200 -0.105 0.000 1.058 434 S HN 0.846 nan 8.310 nan 0.000 0.488 456 K N 0.485 120.948 120.400 0.105 0.000 2.362 456 K HA 0.295 4.615 4.320 -0.000 0.000 0.203 456 K C -0.462 176.182 176.600 0.073 0.000 1.198 456 K CA 0.674 56.991 56.287 0.050 0.000 0.908 456 K CB 1.048 33.546 32.500 -0.003 0.000 1.236 456 K HN 0.803 nan 8.250 nan 0.000 0.487 457 Q N 0.025 119.884 119.800 0.099 0.000 2.522 457 Q HA 0.389 4.729 4.340 -0.000 0.000 0.285 457 Q C -1.698 174.364 176.000 0.103 0.000 0.982 457 Q CA -1.040 54.815 55.803 0.087 0.000 0.805 457 Q CB 2.266 31.055 28.738 0.085 0.000 1.457 457 Q HN -0.085 nan 8.270 nan 0.000 0.394 458 V N 0.868 120.805 119.914 0.038 0.000 2.487 458 V HA 0.835 4.955 4.120 -0.000 0.000 0.298 458 V C -0.601 175.439 176.094 -0.090 0.000 1.028 458 V CA -0.330 61.969 62.300 -0.001 0.000 0.860 458 V CB 1.304 33.099 31.823 -0.045 0.000 0.991 458 V HN 0.885 nan 8.190 nan 0.000 0.427 459 A N 5.529 128.239 122.820 -0.184 0.000 2.337 459 A HA 0.887 5.207 4.320 -0.000 0.000 0.329 459 A C -0.760 176.687 177.584 -0.227 0.000 1.146 459 A CA -0.633 51.191 52.037 -0.355 0.000 0.800 459 A CB 0.898 19.313 19.000 -0.975 0.000 1.220 459 A HN 0.810 nan 8.150 nan 0.000 0.472 460 L N 1.919 123.021 121.223 -0.202 0.000 2.276 460 L HA 0.521 4.861 4.340 -0.000 0.000 0.286 460 L C 0.032 176.870 176.870 -0.054 0.000 1.061 460 L CA -0.486 54.306 54.840 -0.081 0.000 0.807 460 L CB 0.666 42.664 42.059 -0.100 0.000 1.177 460 L HN 0.949 nan 8.230 nan 0.000 0.429 461 C N -0.315 119.050 119.300 0.107 0.000 3.285 461 C HA 0.502 4.962 4.460 -0.000 0.000 0.320 461 C C 1.628 176.770 174.990 0.253 0.000 1.411 461 C CA -0.209 58.914 59.018 0.175 0.000 1.429 461 C CB 1.391 29.182 27.740 0.085 0.000 1.812 461 C HN 0.864 nan 8.230 nan 0.000 0.454 462 S N 0.122 115.943 115.700 0.202 0.000 2.383 462 S HA 0.053 4.523 4.470 -0.000 0.000 0.227 462 S C 0.494 175.148 174.600 0.090 0.000 1.026 462 S CA 1.362 59.627 58.200 0.109 0.000 0.981 462 S CB -0.416 62.818 63.200 0.057 0.000 0.818 462 S HN 2.078 nan 8.310 nan 0.000 0.472 463 V N 0.283 120.255 119.914 0.098 0.000 2.882 463 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 463 V C -0.091 176.060 176.094 0.095 0.000 1.273 463 V CA -0.301 62.052 62.300 0.089 0.000 0.949 463 V CB 1.354 33.218 31.823 0.068 0.000 1.071 463 V HN 0.501 nan 8.190 nan 0.000 0.432 464 G N 4.369 113.228 108.800 0.099 0.000 2.539 464 G HA2 0.386 4.346 3.960 -0.000 0.000 0.258 464 G HA3 0.386 4.346 3.960 -0.000 0.000 0.258 464 G C 0.458 175.415 174.900 0.094 0.000 1.202 464 G CA -0.432 44.729 45.100 0.102 0.000 0.851 464 G HN 0.897 nan 8.290 nan 0.000 0.556 465 R N -0.035 120.522 120.500 0.096 0.000 2.153 465 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 465 R C 0.862 177.206 176.300 0.074 0.000 1.072 465 R CA 0.457 56.603 56.100 0.078 0.000 0.990 465 R CB 0.093 30.439 30.300 0.076 0.000 0.889 465 R HN 0.406 nan 8.270 nan 0.000 0.452 466 R N 1.435 121.988 120.500 0.090 0.000 2.357 466 R HA 0.210 4.550 4.340 -0.000 0.000 0.296 466 R C 0.004 176.365 176.300 0.102 0.000 1.052 466 R CA -0.596 55.559 56.100 0.092 0.000 0.988 466 R CB 0.921 31.284 30.300 0.104 0.000 1.025 466 R HN -0.106 nan 8.270 nan 0.000 0.469 467 R N 0.497 121.061 120.500 0.106 0.000 2.539 467 R HA 0.157 4.497 4.340 -0.000 0.000 0.275 467 R C 0.936 177.333 176.300 0.161 0.000 1.077 467 R CA 0.454 56.651 56.100 0.161 0.000 1.097 467 R CB 0.887 31.306 30.300 0.197 0.000 1.018 467 R HN 1.017 nan 8.270 nan 0.000 0.483 468 G N 0.684 109.588 108.800 0.174 0.000 2.143 468 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.249 468 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.249 468 G C 0.475 175.470 174.900 0.159 0.000 0.981 468 G CA 0.663 45.825 45.100 0.103 0.000 0.665 468 G HN 0.638 nan 8.290 nan 0.000 0.528 469 T N -1.252 113.398 114.554 0.159 0.000 3.273 469 T HA 0.572 4.922 4.350 -0.000 0.000 0.254 469 T C 0.860 175.649 174.700 0.148 0.000 1.002 469 T CA 0.044 62.238 62.100 0.157 0.000 0.913 469 T CB 0.666 69.605 68.868 0.118 0.000 1.056 469 T HN 0.844 nan 8.240 nan 0.000 0.576 470 L N 2.787 124.120 121.223 0.184 0.000 2.578 470 L HA 0.444 4.784 4.340 -0.000 0.000 0.279 470 L C 0.379 177.350 176.870 0.168 0.000 1.227 470 L CA -0.006 54.934 54.840 0.166 0.000 0.900 470 L CB -0.232 41.920 42.059 0.155 0.000 1.144 470 L HN 0.432 nan 8.230 nan 0.000 0.496 471 A N 5.527 128.410 122.820 0.105 0.000 2.301 471 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 471 A C -0.745 176.831 177.584 -0.015 0.000 1.185 471 A CA -0.534 51.489 52.037 -0.023 0.000 0.830 471 A CB 0.790 19.752 19.000 -0.064 0.000 1.112 471 A HN 0.548 nan 8.150 nan 0.000 0.508 472 V N 3.868 123.751 119.914 -0.052 0.000 2.378 472 V HA 0.344 4.464 4.120 -0.000 0.000 0.288 472 V C -1.086 175.000 176.094 -0.014 0.000 1.016 472 V CA -0.281 62.068 62.300 0.081 0.000 0.840 472 V CB 0.698 32.650 31.823 0.215 0.000 0.994 472 V HN 0.808 nan 8.190 nan 0.000 0.431 473 Y N 2.539 123.006 120.300 0.279 0.000 2.419 473 Y HA 0.861 5.411 4.550 -0.000 0.000 0.328 473 Y C 0.807 176.952 175.900 0.409 0.000 1.162 473 Y CA -0.156 58.103 58.100 0.264 0.000 1.174 473 Y CB 2.277 40.832 38.460 0.158 0.000 1.228 473 Y HN 0.761 nan 8.280 nan 0.000 0.473 474 G N 0.955 110.042 108.800 0.477 0.000 2.523 474 G HA2 0.260 4.220 3.960 -0.000 0.000 0.291 474 G HA3 0.260 4.220 3.960 -0.000 0.000 0.291 474 G C -0.501 174.552 174.900 0.254 0.000 1.450 474 G CA -0.936 44.398 45.100 0.391 0.000 0.790 474 G HN 0.382 nan 8.290 nan 0.000 0.496 475 R N -0.470 120.086 120.500 0.094 0.000 2.240 475 R HA 0.119 4.459 4.340 -0.000 0.000 0.203 475 R C -0.158 176.230 176.300 0.148 0.000 1.011 475 R CA 0.465 56.635 56.100 0.118 0.000 1.007 475 R CB 0.199 30.491 30.300 -0.012 0.000 0.911 475 R HN 0.549 nan 8.270 nan 0.000 0.468 476 D N -0.204 120.229 120.400 0.055 0.000 2.502 476 D HA 0.243 4.883 4.640 -0.000 0.000 0.249 476 D C -2.103 174.048 176.300 -0.248 0.000 1.092 476 D CA -2.566 51.354 54.000 -0.134 0.000 0.839 476 D CB 2.344 43.133 40.800 -0.018 0.000 1.264 476 D HN -0.278 nan 8.370 nan 0.000 0.511 477 P HA -0.121 nan 4.420 nan 0.000 0.215 477 P C 0.980 178.039 177.300 -0.403 0.000 1.153 477 P CA 0.988 63.541 63.100 -0.912 0.000 0.853 477 P CB 0.406 30.896 31.700 -2.016 0.000 0.788 478 E N -1.547 118.509 120.200 -0.239 0.000 2.051 478 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 478 E C 1.942 178.590 176.600 0.081 0.000 0.991 478 E CA 1.095 57.517 56.400 0.036 0.000 0.799 478 E CB -1.002 28.769 29.700 0.119 0.000 0.748 478 E HN 0.340 nan 8.360 nan 0.000 0.449 479 W N 1.847 123.118 121.300 -0.048 0.000 2.335 479 W HA -0.248 4.412 4.660 -0.000 0.000 0.311 479 W C 2.220 178.769 176.519 0.049 0.000 1.213 479 W CA 1.774 59.123 57.345 0.007 0.000 1.274 479 W CB -0.454 29.016 29.460 0.016 0.000 1.148 479 W HN -0.181 nan 8.180 nan 0.000 0.498 480 V N 0.292 120.320 119.914 0.190 0.000 2.287 480 V HA -0.380 3.740 4.120 -0.000 0.000 0.248 480 V C 2.222 178.381 176.094 0.108 0.000 1.053 480 V CA 2.602 64.966 62.300 0.108 0.000 1.027 480 V CB -1.529 30.425 31.823 0.217 0.000 0.646 480 V HN 0.229 nan 8.190 nan 0.000 0.447 481 T N -0.839 113.764 114.554 0.082 0.000 2.833 481 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 481 T C 1.788 176.500 174.700 0.020 0.000 1.054 481 T CA 1.068 63.197 62.100 0.050 0.000 1.135 481 T CB -0.252 68.610 68.868 -0.010 0.000 0.869 481 T HN 0.422 nan 8.240 nan 0.000 0.466 482 Q N 0.406 120.165 119.800 -0.069 0.000 2.472 482 Q HA 0.083 4.423 4.340 -0.000 0.000 0.208 482 Q C 1.962 177.834 176.000 -0.215 0.000 0.958 482 Q CA 0.468 56.192 55.803 -0.131 0.000 0.932 482 Q CB 0.010 28.653 28.738 -0.159 0.000 1.007 482 Q HN 0.338 nan 8.270 nan 0.000 0.508 483 R N -0.460 119.884 120.500 -0.260 0.000 2.236 483 R HA 0.062 4.402 4.340 -0.000 0.000 0.208 483 R C 0.145 176.220 176.300 -0.376 0.000 1.036 483 R CA 0.168 56.015 56.100 -0.421 0.000 1.001 483 R CB -0.306 29.640 30.300 -0.590 0.000 0.896 483 R HN 0.077 nan 8.270 nan 0.000 0.464 484 F N 1.446 121.327 119.950 -0.115 0.000 2.350 484 F HA 0.319 4.846 4.527 -0.000 0.000 0.365 484 F C -1.296 174.470 175.800 -0.056 0.000 1.122 484 F CA -2.777 55.205 58.000 -0.030 0.000 1.139 484 F CB 1.437 40.455 39.000 0.029 0.000 1.220 484 F HN -0.144 nan 8.300 nan 0.000 0.499 485 P HA -0.157 nan 4.420 nan 0.000 0.219 485 P C 1.044 178.372 177.300 0.047 0.000 1.146 485 P CA 1.265 64.377 63.100 0.020 0.000 0.808 485 P CB 0.315 32.005 31.700 -0.017 0.000 0.779 486 D N -0.616 119.849 120.400 0.109 0.000 2.144 486 D HA -0.046 4.593 4.640 -0.000 0.000 0.200 486 D C 0.908 177.246 176.300 0.064 0.000 0.978 486 D CA 0.634 54.692 54.000 0.097 0.000 0.833 486 D CB -0.369 40.523 40.800 0.154 0.000 0.961 486 D HN 0.216 nan 8.370 nan 0.000 0.470 487 L N 1.678 122.918 121.223 0.029 0.000 2.455 487 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 487 L C 1.200 178.037 176.870 -0.055 0.000 1.174 487 L CA -0.128 54.662 54.840 -0.083 0.000 0.869 487 L CB 0.662 42.564 42.059 -0.261 0.000 1.130 487 L HN 0.013 nan 8.230 nan 0.000 0.474 488 T N -0.587 113.936 114.554 -0.051 0.000 2.897 488 T HA 0.477 4.827 4.350 -0.000 0.000 0.278 488 T C 1.114 175.787 174.700 -0.043 0.000 0.981 488 T CA -0.225 61.854 62.100 -0.035 0.000 0.973 488 T CB 1.660 70.515 68.868 -0.021 0.000 1.092 488 T HN 0.571 nan 8.240 nan 0.000 0.543 489 A N 0.367 123.169 122.820 -0.030 0.000 1.972 489 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 489 A C 2.561 180.125 177.584 -0.033 0.000 1.169 489 A CA 1.815 53.835 52.037 -0.028 0.000 0.635 489 A CB -1.543 17.446 19.000 -0.019 0.000 0.810 489 A HN 1.192 nan 8.150 nan 0.000 0.446 490 A N 0.051 122.852 122.820 -0.033 0.000 1.898 490 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 490 A C 1.790 179.347 177.584 -0.046 0.000 1.181 490 A CA 1.748 53.764 52.037 -0.035 0.000 0.620 490 A CB -0.523 18.461 19.000 -0.027 0.000 0.819 490 A HN 0.457 nan 8.150 nan 0.000 0.442 491 D N -0.129 120.239 120.400 -0.054 0.000 2.087 491 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 491 D C 2.177 178.423 176.300 -0.089 0.000 0.993 491 D CA 1.375 55.328 54.000 -0.079 0.000 0.828 491 D CB -0.440 40.292 40.800 -0.114 0.000 0.968 491 D HN 0.431 nan 8.370 nan 0.000 0.448 492 R N 0.719 121.167 120.500 -0.086 0.000 2.105 492 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 492 R C 1.725 178.007 176.300 -0.030 0.000 1.135 492 R CA 1.084 57.156 56.100 -0.047 0.000 0.967 492 R CB -0.261 30.026 30.300 -0.022 0.000 0.861 492 R HN 0.279 nan 8.270 nan 0.000 0.442 493 D N -0.013 120.357 120.400 -0.050 0.000 2.117 493 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 493 D C 1.948 178.189 176.300 -0.098 0.000 0.987 493 D CA 1.603 55.559 54.000 -0.074 0.000 0.829 493 D CB -0.387 40.376 40.800 -0.063 0.000 0.961 493 D HN 0.396 nan 8.370 nan 0.000 0.460 494 G N 0.996 109.750 108.800 -0.076 0.000 2.421 494 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 494 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 494 G C 1.876 176.732 174.900 -0.073 0.000 1.171 494 G CA 0.267 45.323 45.100 -0.074 0.000 0.775 494 G HN 0.225 nan 8.290 nan 0.000 0.543 495 L N -0.172 121.031 121.223 -0.033 0.000 2.012 495 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 495 L C 2.948 179.775 176.870 -0.071 0.000 1.073 495 L CA 1.517 56.391 54.840 0.056 0.000 0.748 495 L CB -0.401 41.746 42.059 0.146 0.000 0.891 495 L HN 0.192 nan 8.230 nan 0.000 0.431 496 R N 0.284 120.644 120.500 -0.233 0.000 2.083 496 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 496 R C 2.351 178.109 176.300 -0.902 0.000 1.137 496 R CA 1.608 57.169 56.100 -0.898 0.000 0.951 496 R CB -0.351 29.672 30.300 -0.462 0.000 0.851 496 R HN 0.350 nan 8.270 nan 0.000 0.434 497 A N 0.709 123.266 122.820 -0.438 0.000 1.948 497 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 497 A C 2.058 179.481 177.584 -0.269 0.000 1.177 497 A CA 1.775 53.627 52.037 -0.309 0.000 0.636 497 A CB -0.471 18.423 19.000 -0.177 0.000 0.815 497 A HN 0.566 nan 8.150 nan 0.000 0.449 498 Q N -0.987 118.680 119.800 -0.222 0.000 2.008 498 Q HA -0.129 4.211 4.340 -0.000 0.000 0.196 498 Q C 2.218 178.220 176.000 0.004 0.000 0.973 498 Q CA 1.429 57.187 55.803 -0.074 0.000 0.826 498 Q CB -0.427 28.319 28.738 0.013 0.000 0.894 498 Q HN 1.055 nan 8.270 nan 0.000 0.439 499 W N 0.831 122.156 121.300 0.041 0.000 2.421 499 W HA -0.109 4.551 4.660 -0.000 0.000 0.270 499 W C 1.188 177.748 176.519 0.069 0.000 1.233 499 W CA 0.532 57.921 57.345 0.074 0.000 1.226 499 W CB -0.422 29.082 29.460 0.074 0.000 1.121 499 W HN 0.251 nan 8.180 nan 0.000 0.579 500 Q N 0.716 120.358 119.800 -0.263 0.000 2.389 500 Q HA 0.013 4.353 4.340 -0.000 0.000 0.204 500 Q C 1.524 177.490 176.000 -0.056 0.000 0.944 500 Q CA 0.344 56.015 55.803 -0.220 0.000 0.908 500 Q CB 0.169 28.545 28.738 -0.603 0.000 1.002 500 Q HN 0.167 nan 8.270 nan 0.000 0.493 505 T N -0.963 113.474 114.554 -0.195 0.000 2.928 505 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 505 T C 1.388 176.015 174.700 -0.121 0.000 1.008 505 T CA -0.193 61.778 62.100 -0.215 0.000 1.057 505 T CB 1.742 70.327 68.868 -0.471 0.000 1.018 505 T HN 0.249 nan 8.240 nan 0.000 0.493 506 A N 1.822 124.597 122.820 -0.075 0.000 2.014 506 A HA 0.111 4.431 4.320 -0.000 0.000 0.218 506 A C 2.202 179.768 177.584 -0.031 0.000 1.163 506 A CA 0.985 52.998 52.037 -0.040 0.000 0.652 506 A CB -0.943 18.042 19.000 -0.024 0.000 0.808 506 A HN 0.737 nan 8.150 nan 0.000 0.449 507 V N 0.441 120.335 119.914 -0.033 0.000 2.358 507 V HA -0.109 4.011 4.120 -0.000 0.000 0.246 507 V C 0.665 176.760 176.094 0.002 0.000 1.047 507 V CA 1.694 63.992 62.300 -0.003 0.000 1.035 507 V CB -0.723 31.118 31.823 0.030 0.000 0.658 507 V HN 0.501 nan 8.190 nan 0.000 0.452 512 D N 2.058 122.490 120.400 0.052 0.000 2.426 512 D HA 0.186 4.826 4.640 -0.000 0.000 0.261 512 D C -0.610 175.745 176.300 0.091 0.000 1.245 512 D CA -0.960 53.088 54.000 0.079 0.000 0.917 512 D CB 1.471 42.329 40.800 0.097 0.000 1.123 512 D HN 0.124 nan 8.370 nan 0.000 0.508 513 P HA -0.016 nan 4.420 nan 0.000 0.241 513 P C 0.542 177.912 177.300 0.117 0.000 1.191 513 P CA -0.222 62.927 63.100 0.081 0.000 0.771 513 P CB 0.012 31.748 31.700 0.061 0.000 0.929 514 F N 2.296 122.243 119.950 -0.005 0.000 2.506 514 F HA 0.126 4.653 4.527 -0.000 0.000 0.371 514 F C 1.277 177.085 175.800 0.014 0.000 1.078 514 F CA -0.272 57.726 58.000 -0.004 0.000 1.195 514 F CB 0.578 39.599 39.000 0.035 0.000 1.099 514 F HN -0.271 nan 8.300 nan 0.000 0.548 515 R N 3.916 124.149 120.500 -0.446 0.000 2.662 515 R HA 0.167 4.507 4.340 -0.000 0.000 0.396 515 R C -0.089 175.933 176.300 -0.464 0.000 1.096 515 R CA -0.174 55.732 56.100 -0.324 0.000 1.081 515 R CB 0.865 31.060 30.300 -0.175 0.000 1.382 515 R HN 0.564 nan 8.270 nan 0.000 0.580 516 S N 0.386 115.504 115.700 -0.970 0.000 2.894 516 S HA 0.477 4.947 4.470 -0.000 0.000 0.298 516 S C -1.472 172.991 174.600 -0.228 0.000 1.054 516 S CA -0.491 57.335 58.200 -0.623 0.000 0.903 516 S CB 1.195 63.992 63.200 -0.672 0.000 1.356 516 S HN 0.311 nan 8.310 nan 0.000 0.626 517 D N -1.031 119.431 120.400 0.104 0.000 2.779 517 D HA 0.286 4.926 4.640 -0.000 0.000 0.331 517 D C 0.749 177.197 176.300 0.247 0.000 1.331 517 D CA 0.157 54.336 54.000 0.299 0.000 0.866 517 D CB 0.250 41.200 40.800 0.249 0.000 1.409 517 D HN 0.415 nan 8.370 nan 0.000 0.486 518 S N -0.952 114.783 115.700 0.059 0.000 2.370 518 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 518 S C 1.775 176.282 174.600 -0.154 0.000 1.033 518 S CA 1.131 59.257 58.200 -0.124 0.000 1.011 518 S CB -1.134 61.855 63.200 -0.351 0.000 0.852 518 S HN 0.533 nan 8.310 nan 0.000 0.457 519 Y N 2.628 122.984 120.300 0.093 0.000 2.207 519 Y HA 0.087 4.636 4.550 -0.000 0.000 0.287 519 Y C 2.983 178.939 175.900 0.092 0.000 1.156 519 Y CA 0.600 58.746 58.100 0.077 0.000 1.182 519 Y CB -1.262 37.230 38.460 0.053 0.000 0.979 519 Y HN 0.412 nan 8.280 nan 0.000 0.521 520 G N 0.068 109.004 108.800 0.228 0.000 2.404 520 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.215 520 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.215 520 G C 1.640 176.655 174.900 0.191 0.000 1.174 520 G CA 0.995 46.201 45.100 0.177 0.000 0.780 520 G HN 0.352 nan 8.290 nan 0.000 0.537 521 L N -0.294 121.067 121.223 0.231 0.000 2.083 521 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 521 L C 2.696 179.694 176.870 0.213 0.000 1.083 521 L CA 0.391 55.397 54.840 0.276 0.000 0.752 521 L CB -0.473 41.786 42.059 0.333 0.000 0.899 521 L HN 0.203 nan 8.230 nan 0.000 0.433 522 L N 0.484 121.796 121.223 0.147 0.000 2.046 522 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 522 L C 2.396 179.345 176.870 0.133 0.000 1.077 522 L CA 2.116 57.027 54.840 0.119 0.000 0.747 522 L CB -1.133 40.971 42.059 0.075 0.000 0.896 522 L HN 0.122 nan 8.230 nan 0.000 0.432 523 G N -0.798 108.088 108.800 0.143 0.000 2.418 523 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.217 523 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.217 523 G C 1.483 176.461 174.900 0.130 0.000 1.158 523 G CA 0.929 46.107 45.100 0.130 0.000 0.771 523 G HN 0.538 nan 8.290 nan 0.000 0.545 524 N N 0.945 119.735 118.700 0.149 0.000 2.289 524 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 524 N C 2.328 177.931 175.510 0.156 0.000 1.016 524 N CA 1.755 54.900 53.050 0.157 0.000 0.872 524 N CB -0.205 38.396 38.487 0.191 0.000 0.973 524 N HN 0.309 nan 8.380 nan 0.000 0.433 525 S N -1.072 114.717 115.700 0.148 0.000 2.423 525 S HA -0.082 4.388 4.470 -0.000 0.000 0.231 525 S C 2.012 176.669 174.600 0.095 0.000 1.014 525 S CA 0.992 59.256 58.200 0.106 0.000 0.965 525 S CB -0.712 62.544 63.200 0.093 0.000 0.785 525 S HN 0.163 nan 8.310 nan 0.000 0.495 526 V N 2.219 122.206 119.914 0.122 0.000 2.548 526 V HA -0.105 4.015 4.120 -0.000 0.000 0.249 526 V C 1.808 178.029 176.094 0.212 0.000 1.055 526 V CA 2.154 64.551 62.300 0.161 0.000 1.065 526 V CB -0.738 31.183 31.823 0.164 0.000 0.681 526 V HN 0.383 nan 8.190 nan 0.000 0.462 527 D N 0.955 121.456 120.400 0.168 0.000 2.117 527 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 527 D C 2.159 178.553 176.300 0.156 0.000 0.987 527 D CA 1.663 55.765 54.000 0.169 0.000 0.829 527 D CB -0.383 40.496 40.800 0.132 0.000 0.961 527 D HN 0.547 nan 8.370 nan 0.000 0.460 528 A N 0.360 123.245 122.820 0.109 0.000 2.067 528 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 528 A C 2.256 179.835 177.584 -0.008 0.000 1.158 528 A CA 0.566 52.637 52.037 0.057 0.000 0.661 528 A CB -0.591 18.430 19.000 0.035 0.000 0.801 528 A HN 0.213 nan 8.150 nan 0.000 0.452 529 L N -2.310 118.887 121.223 -0.043 0.000 2.376 529 L HA -0.082 4.257 4.340 -0.000 0.000 0.219 529 L C 1.249 177.797 176.870 -0.536 0.000 1.133 529 L CA 0.782 55.461 54.840 -0.269 0.000 0.816 529 L CB -0.206 41.658 42.059 -0.325 0.000 0.933 529 L HN 0.502 nan 8.230 nan 0.000 0.449 530 Y N -0.943 119.371 120.300 0.023 0.000 2.555 530 Y HA 0.307 4.857 4.550 -0.000 0.000 0.259 530 Y C 0.631 176.545 175.900 0.024 0.000 1.179 530 Y CA -0.721 57.392 58.100 0.022 0.000 1.230 530 Y CB 0.081 38.555 38.460 0.023 0.000 1.146 530 Y HN -0.038 nan 8.280 nan 0.000 0.526 531 I N 3.920 124.533 120.570 0.071 0.000 2.452 531 I HA 0.087 4.257 4.170 -0.000 0.000 0.287 531 I C 0.249 176.387 176.117 0.035 0.000 1.079 531 I CA -0.604 60.735 61.300 0.064 0.000 1.387 531 I CB 0.337 38.368 38.000 0.053 0.000 1.404 531 I HN 0.109 nan 8.210 nan 0.000 0.522 532 R N 6.884 127.411 120.500 0.045 0.000 2.590 532 R HA 0.068 4.408 4.340 -0.000 0.000 0.274 532 R C 0.078 176.388 176.300 0.015 0.000 1.061 532 R CA -0.181 55.936 56.100 0.029 0.000 1.081 532 R CB 0.065 30.386 30.300 0.034 0.000 0.984 532 R HN 0.642 nan 8.270 nan 0.000 0.448 533 E N 0.490 120.693 120.200 0.006 0.000 2.440 533 E HA -0.284 4.066 4.350 -0.000 0.000 0.246 533 E C 0.956 177.561 176.600 0.008 0.000 1.165 533 E CA 1.122 57.524 56.400 0.003 0.000 0.726 533 E CB -0.881 28.818 29.700 -0.001 0.000 1.271 533 E HN 0.783 nan 8.360 nan 0.000 0.397 534 R N 0.569 121.072 120.500 0.005 0.000 2.070 534 R HA -0.110 4.230 4.340 -0.000 0.000 0.233 534 R C 2.501 178.810 176.300 0.016 0.000 1.137 534 R CA 1.601 57.708 56.100 0.010 0.000 0.945 534 R CB -0.154 30.143 30.300 -0.005 0.000 0.845 534 R HN 0.310 nan 8.270 nan 0.000 0.430 535 L N 0.165 121.391 121.223 0.005 0.000 2.046 535 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 535 L C -0.708 176.179 176.870 0.030 0.000 1.077 535 L CA 1.100 55.947 54.840 0.011 0.000 0.747 535 L CB -1.179 40.879 42.059 -0.002 0.000 0.896 535 L HN 0.231 nan 8.230 nan 0.000 0.432 536 P HA -0.173 nan 4.420 nan 0.000 0.215 536 P C 1.367 178.713 177.300 0.077 0.000 1.153 536 P CA 1.383 64.510 63.100 0.044 0.000 0.853 536 P CB 0.052 31.766 31.700 0.024 0.000 0.788 537 K N -1.095 119.341 120.400 0.059 0.000 2.057 537 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 537 K C 1.885 178.568 176.600 0.138 0.000 1.049 537 K CA 1.052 57.390 56.287 0.085 0.000 0.931 537 K CB -0.753 31.777 32.500 0.049 0.000 0.714 537 K HN 0.024 nan 8.250 nan 0.000 0.440 538 L N 1.371 122.650 121.223 0.093 0.000 2.046 538 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 538 L C 2.119 179.039 176.870 0.082 0.000 1.077 538 L CA 1.612 56.503 54.840 0.085 0.000 0.747 538 L CB -0.529 41.564 42.059 0.055 0.000 0.896 538 L HN 0.105 nan 8.230 nan 0.000 0.432 539 R N -2.234 118.313 120.500 0.078 0.000 2.092 539 R HA -0.208 4.132 4.340 -0.000 0.000 0.231 539 R C 2.236 178.580 176.300 0.074 0.000 1.119 539 R CA 1.437 57.572 56.100 0.058 0.000 0.970 539 R CB -0.602 29.729 30.300 0.051 0.000 0.864 539 R HN 0.326 nan 8.270 nan 0.000 0.440 540 Y N 2.378 122.681 120.300 0.005 0.000 2.181 540 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 540 Y C 1.616 177.519 175.900 0.005 0.000 1.146 540 Y CA 1.700 59.802 58.100 0.003 0.000 1.164 540 Y CB -0.093 38.370 38.460 0.007 0.000 0.982 540 Y HN -0.002 nan 8.280 nan 0.000 0.515 541 D N 0.266 120.745 120.400 0.132 0.000 2.097 541 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 541 D C 2.050 178.330 176.300 -0.035 0.000 0.989 541 D CA 1.571 55.605 54.000 0.056 0.000 0.827 541 D CB -0.371 40.507 40.800 0.130 0.000 0.966 541 D HN 0.354 nan 8.370 nan 0.000 0.456 542 K N 0.489 120.876 120.400 -0.021 0.000 2.063 542 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 542 K C 2.133 178.670 176.600 -0.105 0.000 1.048 542 K CA 1.276 57.531 56.287 -0.054 0.000 0.928 542 K CB 0.025 32.502 32.500 -0.039 0.000 0.713 542 K HN 0.034 nan 8.250 nan 0.000 0.442 543 Q N 0.325 120.045 119.800 -0.133 0.000 2.119 543 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 543 Q C 2.089 177.964 176.000 -0.209 0.000 0.972 543 Q CA 1.209 56.915 55.803 -0.161 0.000 0.847 543 Q CB -0.080 28.559 28.738 -0.165 0.000 0.903 543 Q HN 0.320 nan 8.270 nan 0.000 0.433 544 L N 0.289 121.328 121.223 -0.307 0.000 2.046 544 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 544 L C 2.022 178.782 176.870 -0.183 0.000 1.077 544 L CA 1.758 56.414 54.840 -0.307 0.000 0.747 544 L CB -0.329 41.491 42.059 -0.398 0.000 0.896 544 L HN 0.330 nan 8.230 nan 0.000 0.432 545 V N -2.833 117.012 119.914 -0.115 0.000 3.646 545 V HA 0.442 4.562 4.120 -0.000 0.000 0.277 545 V C 1.555 177.629 176.094 -0.034 0.000 1.274 545 V CA 0.308 62.599 62.300 -0.014 0.000 1.164 545 V CB -1.044 30.907 31.823 0.214 0.000 0.926 545 V HN 0.604 nan 8.190 nan 0.000 0.442 546 G N 0.456 109.198 108.800 -0.096 0.000 2.168 546 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 546 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 546 G C 0.601 175.404 174.900 -0.161 0.000 0.997 546 G CA 0.584 45.620 45.100 -0.108 0.000 0.708 546 G HN 0.718 nan 8.290 nan 0.000 0.520 547 V N 1.134 120.914 119.914 -0.224 0.000 2.913 547 V HA -0.151 3.969 4.120 -0.000 0.000 0.260 547 V C 2.975 178.957 176.094 -0.187 0.000 1.098 547 V CA 2.767 64.887 62.300 -0.300 0.000 1.121 547 V CB -0.672 30.926 31.823 -0.374 0.000 0.714 547 V HN 0.820 nan 8.190 nan 0.000 0.487 548 T N -1.357 113.116 114.554 -0.135 0.000 2.915 548 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 548 T C 1.409 176.056 174.700 -0.089 0.000 1.071 548 T CA 1.277 63.319 62.100 -0.096 0.000 1.132 548 T CB -0.308 68.513 68.868 -0.078 0.000 0.878 548 T HN 0.611 nan 8.240 nan 0.000 0.479 549 E N 0.184 120.325 120.200 -0.098 0.000 2.502 549 E HA 0.224 4.574 4.350 -0.000 0.000 0.194 549 E C 0.859 177.404 176.600 -0.091 0.000 1.062 549 E CA -0.074 56.277 56.400 -0.082 0.000 0.867 549 E CB 0.261 29.916 29.700 -0.076 0.000 0.888 549 E HN 0.271 nan 8.360 nan 0.000 0.510 550 R N 0.459 120.888 120.500 -0.119 0.000 2.930 550 R HA 0.217 4.557 4.340 -0.000 0.000 0.257 550 R C -1.024 175.210 176.300 -0.109 0.000 1.107 550 R CA -0.581 55.441 56.100 -0.130 0.000 0.999 550 R CB 1.050 31.226 30.300 -0.207 0.000 1.209 550 R HN -0.182 nan 8.270 nan 0.000 0.486 551 E N 0.401 120.550 120.200 -0.086 0.000 2.175 551 E HA 0.406 4.756 4.350 -0.000 0.000 0.278 551 E C -0.825 175.760 176.600 -0.025 0.000 0.969 551 E CA -0.234 56.141 56.400 -0.041 0.000 0.796 551 E CB 1.711 31.415 29.700 0.006 0.000 1.104 551 E HN 0.691 nan 8.360 nan 0.000 0.395 552 S N 1.367 117.051 115.700 -0.026 0.000 2.672 552 S HA 0.344 4.814 4.470 -0.000 0.000 0.271 552 S C -0.332 174.260 174.600 -0.014 0.000 1.171 552 S CA -0.640 57.599 58.200 0.065 0.000 0.817 552 S CB 0.188 63.382 63.200 -0.009 0.000 1.150 552 S HN 0.395 nan 8.310 nan 0.000 0.478 553 Y N 0.433 120.902 120.300 0.281 0.000 2.466 553 Y HA 0.353 4.903 4.550 -0.000 0.000 0.272 553 Y C 0.937 176.912 175.900 0.125 0.000 1.169 553 Y CA -0.274 57.933 58.100 0.179 0.000 1.285 553 Y CB 0.001 38.575 38.460 0.190 0.000 1.078 553 Y HN 0.414 nan 8.280 nan 0.000 0.523 554 V N 2.022 122.067 119.914 0.218 0.000 2.617 554 V HA -0.124 3.996 4.120 -0.000 0.000 0.304 554 V C 1.150 177.298 176.094 0.090 0.000 1.040 554 V CA 0.337 62.723 62.300 0.143 0.000 1.149 554 V CB 0.850 32.719 31.823 0.078 0.000 0.914 554 V HN 0.271 nan 8.190 nan 0.000 0.487 555 K N 3.041 123.481 120.400 0.066 0.000 2.356 555 K HA 0.275 4.595 4.320 -0.000 0.000 0.195 555 K C 0.855 177.463 176.600 0.013 0.000 1.037 555 K CA 0.623 56.928 56.287 0.030 0.000 1.014 555 K CB 0.187 32.686 32.500 -0.001 0.000 0.815 555 K HN 0.747 nan 8.250 nan 0.000 0.507 556 A N 0.000 122.831 122.820 0.018 0.000 2.254 556 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 556 A CA 0.000 52.044 52.037 0.012 0.000 0.836 556 A CB 0.000 19.013 19.000 0.022 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486