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 1ied_1_B DATA FIRST_RESID 304 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAXXXXXXXX DATA SEQUENCE XVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSXXXXXXXX XXXXXXXXXT DATA SEQUENCE PFKEVALCSV 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 0.000 176.282 176.300 -0.030 0.000 2.045 304 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 304 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 305 E N 0.573 120.757 120.200 -0.026 0.000 2.047 305 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 305 E C 1.845 178.428 176.600 -0.028 0.000 0.987 305 E CA 1.070 57.456 56.400 -0.023 0.000 0.799 305 E CB 0.109 29.798 29.700 -0.019 0.000 0.752 305 E HN 0.153 nan 8.360 nan 0.000 0.449 306 Q N 0.258 120.039 119.800 -0.031 0.000 2.245 306 Q HA -0.123 4.217 4.340 -0.000 0.000 0.201 306 Q C 1.834 177.807 176.000 -0.046 0.000 0.955 306 Q CA 1.140 56.921 55.803 -0.036 0.000 0.870 306 Q CB 0.194 28.912 28.738 -0.035 0.000 0.945 306 Q HN 0.467 nan 8.270 nan 0.000 0.461 307 Q N -0.771 119.001 119.800 -0.048 0.000 2.311 307 Q HA -0.028 4.312 4.340 -0.000 0.000 0.203 307 Q C 1.989 177.955 176.000 -0.058 0.000 0.954 307 Q CA 0.929 56.697 55.803 -0.059 0.000 0.885 307 Q CB 0.122 28.825 28.738 -0.058 0.000 0.963 307 Q HN 0.177 nan 8.270 nan 0.000 0.471 308 S N 0.876 116.549 115.700 -0.045 0.000 2.368 308 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 308 S C 1.849 176.424 174.600 -0.041 0.000 1.029 308 S CA 1.119 59.296 58.200 -0.039 0.000 0.988 308 S CB 0.082 63.264 63.200 -0.028 0.000 0.838 308 S HN 0.344 nan 8.310 nan 0.000 0.462 309 Q N 0.322 120.096 119.800 -0.042 0.000 2.119 309 Q HA 0.022 4.362 4.340 -0.000 0.000 0.201 309 Q C 2.531 178.495 176.000 -0.059 0.000 0.972 309 Q CA 1.217 56.994 55.803 -0.044 0.000 0.847 309 Q CB -0.392 28.320 28.738 -0.043 0.000 0.903 309 Q HN 0.698 nan 8.270 nan 0.000 0.433 310 A N 0.985 123.762 122.820 -0.072 0.000 1.908 310 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 310 A C 2.091 179.617 177.584 -0.097 0.000 1.181 310 A CA 1.787 53.768 52.037 -0.094 0.000 0.627 310 A CB -0.654 18.284 19.000 -0.104 0.000 0.818 310 A HN 0.328 nan 8.150 nan 0.000 0.445 311 V N -3.375 116.488 119.914 -0.085 0.000 3.499 311 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 311 V C 0.931 176.990 176.094 -0.058 0.000 1.319 311 V CA -0.395 61.856 62.300 -0.083 0.000 1.194 311 V CB -1.716 30.057 31.823 -0.083 0.000 1.072 311 V HN 0.588 nan 8.190 nan 0.000 0.426 312 A N 1.298 124.090 122.820 -0.048 0.000 2.346 312 A HA 0.611 4.931 4.320 -0.000 0.000 0.255 312 A C -2.008 175.555 177.584 -0.035 0.000 1.113 312 A CA -0.998 51.023 52.037 -0.027 0.000 0.798 312 A CB -0.578 18.414 19.000 -0.014 0.000 1.073 312 A HN 0.465 nan 8.150 nan 0.000 0.502 313 P HA 0.326 nan 4.420 nan 0.000 0.269 313 P C -1.079 176.159 177.300 -0.103 0.000 1.215 313 P CA -0.045 62.995 63.100 -0.100 0.000 0.780 313 P CB 0.618 32.234 31.700 -0.140 0.000 0.898 314 V N 3.186 123.001 119.914 -0.164 0.000 2.531 314 V HA 0.303 4.423 4.120 -0.000 0.000 0.301 314 V C -0.669 175.328 176.094 -0.163 0.000 1.034 314 V CA -0.515 61.755 62.300 -0.049 0.000 0.865 314 V CB 0.890 32.747 31.823 0.058 0.000 0.995 314 V HN 0.396 nan 8.190 nan 0.000 0.424 315 Y N 3.067 123.387 120.300 0.033 0.000 2.320 315 Y HA 0.673 5.223 4.550 -0.000 0.000 0.324 315 Y C 0.226 176.117 175.900 -0.014 0.000 1.190 315 Y CA -0.433 57.647 58.100 -0.034 0.000 1.215 315 Y CB 1.884 40.286 38.460 -0.096 0.000 1.221 315 Y HN 0.412 nan 8.280 nan 0.000 0.486 316 V N 2.111 122.020 119.914 -0.008 0.000 2.760 316 V HA 0.925 5.045 4.120 -0.000 0.000 0.309 316 V C -0.574 175.393 176.094 -0.212 0.000 1.077 316 V CA -0.239 61.921 62.300 -0.233 0.000 0.910 316 V CB 1.684 33.235 31.823 -0.454 0.000 1.008 316 V HN 0.870 nan 8.190 nan 0.000 0.424 317 G N 2.991 111.674 108.800 -0.195 0.000 2.619 317 G HA2 0.908 4.868 3.960 -0.000 0.000 0.296 317 G HA3 0.908 4.868 3.960 -0.000 0.000 0.296 317 G C -0.402 174.249 174.900 -0.414 0.000 1.334 317 G CA -0.275 44.626 45.100 -0.331 0.000 0.934 317 G HN 1.630 nan 8.290 nan 0.000 0.476 318 G N -1.084 106.992 108.800 -1.206 0.000 2.321 318 G HA2 0.457 4.417 3.960 -0.000 0.000 0.298 318 G HA3 0.457 4.417 3.960 -0.000 0.000 0.298 318 G C -1.502 172.772 174.900 -1.043 0.000 1.385 318 G CA -0.985 43.624 45.100 -0.819 0.000 0.856 318 G HN 0.527 nan 8.290 nan 0.000 0.584 319 F N 0.407 120.151 119.950 -0.343 0.000 2.412 319 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 319 F C 1.758 177.455 175.800 -0.172 0.000 1.102 319 F CA -0.480 57.394 58.000 -0.210 0.000 1.196 319 F CB 1.393 40.368 39.000 -0.041 0.000 1.144 319 F HN 0.242 nan 8.300 nan 0.000 0.541 320 L N 2.236 123.444 121.223 -0.026 0.000 2.416 320 L HA 0.368 4.708 4.340 -0.000 0.000 0.216 320 L C 0.581 177.499 176.870 0.078 0.000 1.098 320 L CA 0.204 55.038 54.840 -0.010 0.000 0.840 320 L CB -0.159 41.859 42.059 -0.068 0.000 0.981 320 L HN 0.680 nan 8.230 nan 0.000 0.462 321 A N -0.134 122.749 122.820 0.105 0.000 2.589 321 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 321 A C -1.041 176.529 177.584 -0.022 0.000 1.062 321 A CA -0.623 51.464 52.037 0.083 0.000 0.686 321 A CB 1.467 20.549 19.000 0.136 0.000 1.282 321 A HN -0.026 nan 8.150 nan 0.000 0.404 322 R N 1.830 122.301 120.500 -0.048 0.000 2.360 322 R HA 0.311 4.651 4.340 -0.000 0.000 0.318 322 R C -0.399 175.878 176.300 -0.039 0.000 0.950 322 R CA -0.454 55.546 56.100 -0.167 0.000 0.837 322 R CB 0.746 30.970 30.300 -0.127 0.000 1.165 322 R HN 0.825 nan 8.270 nan 0.000 0.458 323 Y N 1.135 121.462 120.300 0.046 0.000 2.384 323 Y HA -0.197 4.353 4.550 -0.000 0.000 0.289 323 Y C 1.734 177.648 175.900 0.023 0.000 1.152 323 Y CA 1.012 59.137 58.100 0.042 0.000 1.258 323 Y CB -0.151 38.335 38.460 0.044 0.000 0.979 323 Y HN 0.534 nan 8.280 nan 0.000 0.549 324 D N -0.848 119.629 120.400 0.128 0.000 2.340 324 D HA -0.046 4.594 4.640 -0.000 0.000 0.220 324 D C -0.009 176.335 176.300 0.072 0.000 1.039 324 D CA 0.271 54.319 54.000 0.079 0.000 0.866 324 D CB 0.007 40.827 40.800 0.032 0.000 0.913 324 D HN 0.244 nan 8.370 nan 0.000 0.523 325 Q N 0.958 120.806 119.800 0.081 0.000 2.314 325 Q HA 0.267 4.607 4.340 -0.000 0.000 0.259 325 Q C -0.805 175.244 176.000 0.081 0.000 0.951 325 Q CA -0.288 55.566 55.803 0.084 0.000 0.909 325 Q CB 2.089 30.881 28.738 0.091 0.000 1.236 325 Q HN -0.024 nan 8.270 nan 0.000 0.444 326 S N 4.768 120.507 115.700 0.064 0.000 2.404 326 S HA 0.463 4.933 4.470 -0.000 0.000 0.309 326 S C -1.919 172.706 174.600 0.041 0.000 1.076 326 S CA -1.058 57.173 58.200 0.053 0.000 1.095 326 S CB 0.317 63.541 63.200 0.041 0.000 0.972 326 S HN 0.330 nan 8.310 nan 0.000 0.484 327 P HA 0.386 nan 4.420 nan 0.000 0.277 327 P C -0.051 177.265 177.300 0.027 0.000 1.240 327 P CA -0.418 62.704 63.100 0.036 0.000 0.798 327 P CB 0.881 32.611 31.700 0.050 0.000 0.979 328 D N 0.236 120.646 120.400 0.017 0.000 2.149 328 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 328 D C 0.191 176.503 176.300 0.020 0.000 0.972 328 D CA 1.211 55.219 54.000 0.014 0.000 0.835 328 D CB 0.245 41.049 40.800 0.006 0.000 0.966 328 D HN 0.550 nan 8.370 nan 0.000 0.476 329 E N 0.105 120.320 120.200 0.025 0.000 2.194 329 E HA 0.368 4.718 4.350 -0.000 0.000 0.284 329 E C 0.663 177.284 176.600 0.036 0.000 1.035 329 E CA -0.417 56.000 56.400 0.029 0.000 0.836 329 E CB 1.699 31.417 29.700 0.031 0.000 1.070 329 E HN -0.010 nan 8.360 nan 0.000 0.401 330 A N 4.545 127.385 122.820 0.033 0.000 1.940 330 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 330 A C 1.913 179.526 177.584 0.048 0.000 1.176 330 A CA 1.832 53.892 52.037 0.037 0.000 0.631 330 A CB -0.537 18.482 19.000 0.030 0.000 0.814 330 A HN 0.836 nan 8.150 nan 0.000 0.446 331 E N 0.118 120.346 120.200 0.046 0.000 2.273 331 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 331 E C 1.366 178.008 176.600 0.069 0.000 1.002 331 E CA 1.307 57.739 56.400 0.052 0.000 0.828 331 E CB -0.467 29.257 29.700 0.041 0.000 0.747 331 E HN 0.641 nan 8.360 nan 0.000 0.491 332 L N 1.010 122.275 121.223 0.070 0.000 2.592 332 L HA 0.221 4.561 4.340 -0.000 0.000 0.227 332 L C 0.790 177.723 176.870 0.104 0.000 1.127 332 L CA -0.354 54.538 54.840 0.087 0.000 0.884 332 L CB -0.025 42.080 42.059 0.077 0.000 1.065 332 L HN 0.096 nan 8.230 nan 0.000 0.457 333 L N 1.646 122.926 121.223 0.095 0.000 2.455 333 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 333 L C -0.406 176.543 176.870 0.132 0.000 1.174 333 L CA 0.149 55.049 54.840 0.100 0.000 0.869 333 L CB 0.897 42.999 42.059 0.072 0.000 1.130 333 L HN 0.058 nan 8.230 nan 0.000 0.474 334 L N 6.507 127.824 121.223 0.157 0.000 2.490 334 L HA 0.456 4.796 4.340 -0.000 0.000 0.261 334 L C -2.465 174.528 176.870 0.205 0.000 1.232 334 L CA -0.972 53.988 54.840 0.200 0.000 0.892 334 L CB 1.097 43.321 42.059 0.275 0.000 1.085 334 L HN 0.271 nan 8.230 nan 0.000 0.491 335 P HA 0.286 nan 4.420 nan 0.000 0.274 335 P C 0.504 177.689 177.300 -0.192 0.000 1.237 335 P CA -0.379 62.691 63.100 -0.050 0.000 0.793 335 P CB 0.802 32.447 31.700 -0.092 0.000 0.977 336 R N 2.252 122.402 120.500 -0.584 0.000 2.103 336 R HA -0.199 4.140 4.340 -0.000 0.000 0.242 336 R C 1.490 177.595 176.300 -0.324 0.000 1.142 336 R CA 2.271 57.902 56.100 -0.782 0.000 0.960 336 R CB -0.580 29.128 30.300 -0.987 0.000 0.858 336 R HN 0.619 nan 8.270 nan 0.000 0.439 337 D N -0.301 119.936 120.400 -0.271 0.000 2.144 337 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 337 D C 1.855 178.007 176.300 -0.246 0.000 0.984 337 D CA 1.134 55.005 54.000 -0.216 0.000 0.834 337 D CB -0.355 40.327 40.800 -0.197 0.000 0.955 337 D HN 0.229 nan 8.370 nan 0.000 0.465 338 V N 1.016 120.753 119.914 -0.295 0.000 2.307 338 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 338 V C 2.981 178.776 176.094 -0.498 0.000 1.045 338 V CA 1.131 63.118 62.300 -0.521 0.000 1.024 338 V CB -0.357 31.192 31.823 -0.456 0.000 0.651 338 V HN 0.099 nan 8.190 nan 0.000 0.449 339 V N 0.100 119.947 119.914 -0.111 0.000 2.295 339 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 339 V C 2.441 178.650 176.094 0.192 0.000 1.049 339 V CA 2.234 64.649 62.300 0.191 0.000 1.024 339 V CB -0.695 31.376 31.823 0.414 0.000 0.648 339 V HN 0.627 nan 8.190 nan 0.000 0.447 340 E N -0.698 119.552 120.200 0.084 0.000 2.077 340 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 340 E C 2.141 178.804 176.600 0.104 0.000 0.989 340 E CA 1.602 58.059 56.400 0.094 0.000 0.800 340 E CB -0.312 29.320 29.700 -0.114 0.000 0.746 340 E HN 0.753 nan 8.360 nan 0.000 0.452 341 H N 0.217 119.204 119.070 -0.139 0.000 2.265 341 H HA -0.198 4.358 4.556 -0.000 0.000 0.295 341 H C 1.662 176.982 175.328 -0.014 0.000 1.084 341 H CA 2.211 58.161 56.048 -0.164 0.000 1.261 341 H CB -0.212 29.308 29.762 -0.403 0.000 1.360 341 H HN 0.228 nan 8.280 nan 0.000 0.487 342 W N -0.216 121.003 121.300 -0.134 0.000 2.388 342 W HA -0.059 4.601 4.660 -0.000 0.000 0.294 342 W C 2.270 178.743 176.519 -0.076 0.000 1.212 342 W CA 0.482 57.678 57.345 -0.248 0.000 1.271 342 W CB -1.202 27.997 29.460 -0.435 0.000 1.126 342 W HN 0.303 nan 8.180 nan 0.000 0.535 343 L N -0.085 121.332 121.223 0.323 0.000 1.947 343 L HA -0.032 4.308 4.340 -0.000 0.000 0.211 343 L C 1.525 178.519 176.870 0.207 0.000 1.098 343 L CA 1.765 56.830 54.840 0.375 0.000 0.767 343 L CB -1.477 40.897 42.059 0.525 0.000 0.891 343 L HN -0.186 nan 8.230 nan 0.000 0.436 344 H N -1.031 118.107 119.070 0.113 0.000 2.023 344 H HA 0.501 5.057 4.556 -0.000 0.000 0.345 344 H C 0.113 175.457 175.328 0.027 0.000 2.037 344 H CA 0.146 56.234 56.048 0.067 0.000 1.367 344 H CB -0.227 29.571 29.762 0.060 0.000 1.630 344 H HN 0.521 nan 8.280 nan 0.000 0.505 356 A N 2.453 125.287 122.820 0.024 0.000 2.294 356 A HA 0.750 5.070 4.320 -0.000 0.000 0.316 356 A C -0.229 177.384 177.584 0.049 0.000 1.359 356 A CA -0.336 51.728 52.037 0.045 0.000 0.956 356 A CB 0.089 19.101 19.000 0.019 0.000 1.155 356 A HN 0.541 nan 8.150 nan 0.000 0.544 357 L N 4.500 125.751 121.223 0.046 0.000 2.456 357 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 357 L C -1.719 175.173 176.870 0.036 0.000 1.189 357 L CA -1.388 53.470 54.840 0.031 0.000 0.846 357 L CB 0.390 42.452 42.059 0.005 0.000 1.111 357 L HN 0.497 nan 8.230 nan 0.000 0.475 358 P HA 0.154 nan 4.420 nan 0.000 0.277 358 P C -1.027 176.258 177.300 -0.025 0.000 1.240 358 P CA -0.532 62.578 63.100 0.017 0.000 0.798 358 P CB 1.645 33.350 31.700 0.009 0.000 0.979 359 L N 3.347 124.537 121.223 -0.054 0.000 2.322 359 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 359 L C -0.229 176.554 176.870 -0.146 0.000 1.014 359 L CA -0.158 54.611 54.840 -0.117 0.000 0.815 359 L CB 0.724 42.691 42.059 -0.153 0.000 1.247 359 L HN 0.509 nan 8.230 nan 0.000 0.421 360 N N 3.767 122.361 118.700 -0.176 0.000 3.102 360 N HA 0.541 5.281 4.740 -0.000 0.000 0.299 360 N C -1.281 174.069 175.510 -0.267 0.000 1.482 360 N CA -0.763 52.170 53.050 -0.195 0.000 0.785 360 N CB 0.821 39.237 38.487 -0.118 0.000 1.680 360 N HN 0.394 nan 8.380 nan 0.000 0.594 361 I N 0.452 120.874 120.570 -0.246 0.000 2.297 361 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 361 I C 0.575 176.601 176.117 -0.153 0.000 1.033 361 I CA -0.282 60.857 61.300 -0.267 0.000 1.253 361 I CB 0.187 38.043 38.000 -0.241 0.000 1.396 361 I HN 0.777 nan 8.210 nan 0.000 0.476 362 N N 5.603 124.203 118.700 -0.168 0.000 2.721 362 N HA -0.257 4.483 4.740 -0.000 0.000 0.249 362 N C -0.055 175.444 175.510 -0.018 0.000 1.072 362 N CA 0.368 53.365 53.050 -0.087 0.000 0.710 362 N CB -0.600 37.912 38.487 0.041 0.000 0.993 362 N HN 0.824 nan 8.380 nan 0.000 0.547 363 H N -2.495 116.564 119.070 -0.018 0.000 2.936 363 H HA -0.179 4.377 4.556 0.000 0.000 0.276 363 H C -0.406 174.910 175.328 -0.019 0.000 1.216 363 H CA 1.397 57.435 56.048 -0.016 0.000 1.132 363 H CB -1.491 28.270 29.762 -0.000 0.000 1.303 363 H HN 0.488 nan 8.280 nan 0.000 0.370 364 D N 1.061 121.482 120.400 0.035 0.000 2.317 364 D HA 0.090 4.730 4.640 -0.000 0.000 0.234 364 D C 1.064 177.351 176.300 -0.022 0.000 1.112 364 D CA -0.372 53.634 54.000 0.010 0.000 0.840 364 D CB 0.638 41.434 40.800 -0.007 0.000 1.078 364 D HN 0.064 nan 8.370 nan 0.000 0.486 365 D N 1.851 122.242 120.400 -0.015 0.000 2.228 365 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 365 D C 1.488 177.749 176.300 -0.064 0.000 0.988 365 D CA 1.380 55.363 54.000 -0.028 0.000 0.864 365 D CB 0.216 41.004 40.800 -0.020 0.000 0.928 365 D HN 0.571 nan 8.370 nan 0.000 0.469 366 T N -2.442 112.056 114.554 -0.095 0.000 3.107 366 T HA 0.334 4.684 4.350 -0.000 0.000 0.249 366 T C 1.108 175.622 174.700 -0.311 0.000 1.096 366 T CA 0.136 62.135 62.100 -0.170 0.000 1.012 366 T CB 0.444 69.217 68.868 -0.157 0.000 0.977 366 T HN 0.038 nan 8.240 nan 0.000 0.527 367 A N 1.222 123.917 122.820 -0.210 0.000 2.911 367 A HA 0.653 4.973 4.320 -0.000 0.000 0.304 367 A C 0.154 177.744 177.584 0.010 0.000 1.144 367 A CA -0.530 51.401 52.037 -0.177 0.000 0.988 367 A CB 0.014 18.983 19.000 -0.051 0.000 1.141 367 A HN 0.346 nan 8.150 nan 0.000 0.552 368 V N 1.333 121.257 119.914 0.015 0.000 2.508 368 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 368 V C 1.416 177.549 176.094 0.065 0.000 1.041 368 V CA 0.763 63.068 62.300 0.008 0.000 1.016 368 V CB 1.133 32.959 31.823 0.006 0.000 0.984 368 V HN 0.670 nan 8.190 nan 0.000 0.478 369 V N 1.870 121.696 119.914 -0.146 0.000 3.556 369 V HA 0.812 4.932 4.120 -0.000 0.000 0.287 369 V C 0.646 176.640 176.094 -0.166 0.000 1.422 369 V CA 0.915 63.037 62.300 -0.297 0.000 1.038 369 V CB -0.014 31.281 31.823 -0.879 0.000 0.850 369 V HN 1.027 nan 8.190 nan 0.000 0.437 370 G N 0.290 109.029 108.800 -0.102 0.000 2.441 370 G HA2 0.443 4.403 3.960 -0.000 0.000 0.225 370 G HA3 0.443 4.403 3.960 -0.000 0.000 0.225 370 G C -1.215 173.694 174.900 0.015 0.000 1.200 370 G CA -0.040 45.031 45.100 -0.048 0.000 0.947 370 G HN 0.991 nan 8.290 nan 0.000 0.484 371 H N -1.603 117.420 119.070 -0.080 0.000 2.977 371 H HA 0.734 5.290 4.556 -0.000 0.000 0.350 371 H C -1.390 173.902 175.328 -0.059 0.000 1.238 371 H CA -0.817 55.196 56.048 -0.058 0.000 1.124 371 H CB 1.267 31.011 29.762 -0.031 0.000 1.866 371 H HN 0.527 nan 8.280 nan 0.000 0.550 372 V N 1.024 120.943 119.914 0.009 0.000 2.498 372 V HA 0.367 4.487 4.120 -0.000 0.000 0.279 372 V C 1.093 177.254 176.094 0.113 0.000 1.048 372 V CA 0.363 62.638 62.300 -0.042 0.000 0.967 372 V CB 0.759 32.556 31.823 -0.044 0.000 0.988 372 V HN 0.990 nan 8.190 nan 0.000 0.473 373 A N 3.818 126.680 122.820 0.071 0.000 2.343 373 A HA 0.816 5.136 4.320 -0.000 0.000 0.223 373 A C 0.750 178.466 177.584 0.221 0.000 1.214 373 A CA 0.633 52.808 52.037 0.230 0.000 0.900 373 A CB 0.278 19.439 19.000 0.268 0.000 0.942 373 A HN 1.300 nan 8.150 nan 0.000 0.507 374 A N -1.078 121.823 122.820 0.135 0.000 2.582 374 A HA 0.675 4.995 4.320 -0.000 0.000 0.297 374 A C -1.248 176.359 177.584 0.039 0.000 1.059 374 A CA -0.197 51.920 52.037 0.135 0.000 0.705 374 A CB 0.712 19.880 19.000 0.280 0.000 1.279 374 A HN 0.432 nan 8.150 nan 0.000 0.404 375 M N 1.357 120.971 119.600 0.024 0.000 2.271 375 M HA 0.674 5.154 4.480 -0.000 0.000 0.285 375 M C -1.164 175.157 176.300 0.035 0.000 1.059 375 M CA 0.024 55.310 55.300 -0.023 0.000 0.940 375 M CB 2.192 34.748 32.600 -0.073 0.000 1.636 375 M HN 0.811 nan 8.290 nan 0.000 0.460 376 Q N 1.871 121.715 119.800 0.074 0.000 2.268 376 Q HA 0.559 4.899 4.340 -0.000 0.000 0.266 376 Q C -1.588 174.532 176.000 0.200 0.000 1.006 376 Q CA -0.294 55.587 55.803 0.129 0.000 0.824 376 Q CB 2.363 31.163 28.738 0.104 0.000 1.306 376 Q HN 0.664 nan 8.270 nan 0.000 0.424 377 S N 3.274 119.175 115.700 0.335 0.000 2.439 377 S HA 0.655 5.125 4.470 -0.000 0.000 0.282 377 S C -0.169 174.609 174.600 0.298 0.000 1.170 377 S CA -0.135 58.288 58.200 0.371 0.000 1.054 377 S CB -0.254 63.201 63.200 0.426 0.000 0.956 377 S HN 0.584 nan 8.310 nan 0.000 0.490 378 V N 3.910 123.995 119.914 0.285 0.000 3.181 378 V HA 0.635 4.755 4.120 -0.000 0.000 0.314 378 V C 1.572 177.833 176.094 0.277 0.000 1.173 378 V CA -1.015 61.420 62.300 0.226 0.000 1.052 378 V CB 1.012 32.933 31.823 0.163 0.000 1.123 378 V HN 0.884 nan 8.190 nan 0.000 0.454 379 R N -0.283 120.333 120.500 0.192 0.000 2.112 379 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 379 R C 1.427 177.859 176.300 0.220 0.000 1.137 379 R CA 2.740 58.946 56.100 0.178 0.000 0.944 379 R CB -0.310 30.052 30.300 0.103 0.000 0.857 379 R HN 0.924 nan 8.270 nan 0.000 0.435 380 D N -1.054 119.427 120.400 0.135 0.000 2.339 380 D HA 0.171 4.811 4.640 -0.000 0.000 0.217 380 D C 0.687 176.843 176.300 -0.239 0.000 1.050 380 D CA 0.997 54.987 54.000 -0.017 0.000 0.856 380 D CB 1.125 41.822 40.800 -0.173 0.000 0.922 380 D HN 0.500 nan 8.370 nan 0.000 0.518 381 G N 0.426 109.038 108.800 -0.313 0.000 2.345 381 G HA2 0.178 4.138 3.960 -0.000 0.000 0.285 381 G HA3 0.178 4.138 3.960 -0.000 0.000 0.285 381 G C -2.074 172.665 174.900 -0.269 0.000 1.297 381 G CA -0.967 43.557 45.100 -0.960 0.000 0.875 381 G HN 0.076 nan 8.290 nan 0.000 0.506 382 L N 0.815 121.969 121.223 -0.116 0.000 2.257 382 L HA 0.823 5.163 4.340 -0.000 0.000 0.290 382 L C -0.801 176.054 176.870 -0.024 0.000 1.044 382 L CA -0.856 54.029 54.840 0.076 0.000 0.810 382 L CB 0.482 42.621 42.059 0.132 0.000 1.193 382 L HN 0.510 nan 8.230 nan 0.000 0.425 383 F N 5.545 125.299 119.950 -0.326 0.000 2.422 383 F HA 0.586 5.113 4.527 -0.000 0.000 0.333 383 F C -0.193 175.370 175.800 -0.396 0.000 1.095 383 F CA -0.191 57.410 58.000 -0.664 0.000 1.038 383 F CB 1.192 39.646 39.000 -0.911 0.000 1.156 383 F HN 0.669 nan 8.300 nan 0.000 0.483 384 C N 7.879 126.539 119.300 -1.066 0.000 2.634 384 C HA 0.747 5.207 4.460 -0.000 0.000 0.313 384 C C -1.842 172.725 174.990 -0.706 0.000 1.198 384 C CA -0.793 57.842 59.018 -0.639 0.000 1.605 384 C CB 1.193 28.648 27.740 -0.476 0.000 2.196 384 C HN 0.807 nan 8.230 nan 0.000 0.486 385 L N 5.189 126.234 121.223 -0.298 0.000 2.404 385 L HA 0.732 5.072 4.340 -0.000 0.000 0.272 385 L C -0.006 176.787 176.870 -0.129 0.000 0.980 385 L CA 0.355 55.091 54.840 -0.173 0.000 0.836 385 L CB 0.923 42.984 42.059 0.004 0.000 1.238 385 L HN 1.047 nan 8.230 nan 0.000 0.408 386 G N 2.928 111.628 108.800 -0.166 0.000 2.568 386 G HA2 0.571 4.531 3.960 -0.000 0.000 0.313 386 G HA3 0.571 4.531 3.960 -0.000 0.000 0.313 386 G C -1.490 173.251 174.900 -0.264 0.000 1.227 386 G CA -0.431 44.540 45.100 -0.215 0.000 0.979 386 G HN 0.654 nan 8.290 nan 0.000 0.486 387 C N 1.075 120.086 119.300 -0.482 0.000 2.381 387 C HA 0.587 5.047 4.460 -0.000 0.000 0.328 387 C C -0.263 174.455 174.990 -0.452 0.000 1.190 387 C CA -0.504 58.128 59.018 -0.644 0.000 1.369 387 C CB 0.059 27.313 27.740 -0.811 0.000 2.029 387 C HN 0.514 nan 8.230 nan 0.000 0.448 388 V N 6.969 126.699 119.914 -0.307 0.000 2.389 388 V HA 0.312 4.432 4.120 -0.000 0.000 0.264 388 V C 1.363 177.379 176.094 -0.130 0.000 1.049 388 V CA 0.726 62.936 62.300 -0.150 0.000 0.932 388 V CB 0.962 32.788 31.823 0.006 0.000 1.011 388 V HN 1.018 nan 8.190 nan 0.000 0.475 389 T N -0.169 114.335 114.554 -0.083 0.000 2.955 389 T HA 0.078 4.428 4.350 -0.000 0.000 0.251 389 T C 1.068 175.764 174.700 -0.007 0.000 1.002 389 T CA 0.431 62.508 62.100 -0.039 0.000 0.970 389 T CB 0.254 69.127 68.868 0.009 0.000 1.091 389 T HN 0.504 nan 8.240 nan 0.000 0.495 390 S N 3.440 119.138 115.700 -0.003 0.000 2.629 390 S HA 0.139 4.609 4.470 -0.000 0.000 0.302 390 S C -1.480 173.118 174.600 -0.003 0.000 1.244 390 S CA -0.967 57.238 58.200 0.008 0.000 1.098 390 S CB 0.671 63.853 63.200 -0.029 0.000 0.858 390 S HN 0.139 nan 8.310 nan 0.000 0.502 391 P HA -0.044 nan 4.420 nan 0.000 0.217 391 P C 1.243 178.518 177.300 -0.041 0.000 1.150 391 P CA 1.062 64.151 63.100 -0.020 0.000 0.832 391 P CB 0.155 31.854 31.700 -0.002 0.000 0.787 392 R N -1.787 118.708 120.500 -0.009 0.000 2.066 392 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 392 R C 2.214 178.424 176.300 -0.149 0.000 1.131 392 R CA 1.259 57.358 56.100 -0.002 0.000 0.955 392 R CB -1.212 29.190 30.300 0.170 0.000 0.851 392 R HN 0.155 nan 8.270 nan 0.000 0.432 393 F N 1.136 120.753 119.950 -0.554 0.000 2.102 393 F HA -0.186 4.341 4.527 0.000 0.000 0.298 393 F C 1.739 177.310 175.800 -0.382 0.000 1.105 393 F CA 1.351 58.876 58.000 -0.791 0.000 1.239 393 F CB -0.187 38.187 39.000 -1.043 0.000 0.991 393 F HN -0.102 nan 8.300 nan 0.000 0.474 394 L N 0.486 121.524 121.223 -0.309 0.000 2.083 394 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 394 L C 2.405 179.086 176.870 -0.315 0.000 1.083 394 L CA 1.956 56.602 54.840 -0.322 0.000 0.752 394 L CB -1.773 40.198 42.059 -0.146 0.000 0.899 394 L HN 0.273 nan 8.230 nan 0.000 0.433 395 E N 0.303 120.360 120.200 -0.238 0.000 2.072 395 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 395 E C 2.088 178.536 176.600 -0.253 0.000 0.985 395 E CA 1.028 57.308 56.400 -0.199 0.000 0.801 395 E CB -0.109 29.515 29.700 -0.127 0.000 0.750 395 E HN 0.241 nan 8.360 nan 0.000 0.452 396 I N 0.146 120.541 120.570 -0.292 0.000 2.163 396 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 396 I C 2.382 178.238 176.117 -0.436 0.000 1.085 396 I CA 0.836 61.951 61.300 -0.308 0.000 1.347 396 I CB -0.963 36.878 38.000 -0.266 0.000 1.044 396 I HN 0.048 nan 8.210 nan 0.000 0.408 397 V N 0.510 120.078 119.914 -0.577 0.000 2.407 397 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 397 V C 2.702 178.453 176.094 -0.572 0.000 1.055 397 V CA 1.936 63.840 62.300 -0.660 0.000 1.049 397 V CB -0.803 30.648 31.823 -0.620 0.000 0.662 397 V HN 0.406 nan 8.190 nan 0.000 0.455 398 R N 0.081 120.344 120.500 -0.396 0.000 2.073 398 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 398 R C 2.589 178.711 176.300 -0.297 0.000 1.134 398 R CA 1.786 57.709 56.100 -0.296 0.000 0.952 398 R CB -0.178 29.993 30.300 -0.215 0.000 0.850 398 R HN 0.440 nan 8.270 nan 0.000 0.433 399 R N -0.238 120.089 120.500 -0.289 0.000 2.081 399 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 399 R C 2.339 178.461 176.300 -0.297 0.000 1.131 399 R CA 1.469 57.422 56.100 -0.245 0.000 0.960 399 R CB -0.350 29.826 30.300 -0.207 0.000 0.856 399 R HN 0.266 nan 8.270 nan 0.000 0.436 400 A N 1.088 123.640 122.820 -0.447 0.000 1.930 400 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 400 A C 2.195 179.471 177.584 -0.513 0.000 1.175 400 A CA 1.728 53.453 52.037 -0.520 0.000 0.627 400 A CB -0.546 17.971 19.000 -0.805 0.000 0.815 400 A HN 0.439 nan 8.150 nan 0.000 0.443 401 S N -0.054 115.286 115.700 -0.600 0.000 2.442 401 S HA -0.142 4.328 4.470 -0.000 0.000 0.236 401 S C 1.362 175.879 174.600 -0.139 0.000 1.007 401 S CA 1.283 59.309 58.200 -0.290 0.000 0.965 401 S CB -0.339 62.725 63.200 -0.226 0.000 0.773 401 S HN 0.576 nan 8.310 nan 0.000 0.504 402 E N 1.019 121.122 120.200 -0.163 0.000 2.427 402 E HA 0.072 4.422 4.350 -0.000 0.000 0.196 402 E C 0.645 177.199 176.600 -0.077 0.000 1.028 402 E CA 0.554 56.891 56.400 -0.104 0.000 0.864 402 E CB 0.027 29.662 29.700 -0.108 0.000 0.813 402 E HN 0.494 nan 8.360 nan 0.000 0.514 403 K N 0.747 121.097 120.400 -0.084 0.000 2.726 403 K HA 0.165 4.485 4.320 -0.000 0.000 0.209 403 K C -0.054 176.536 176.600 -0.015 0.000 1.082 403 K CA -0.091 56.165 56.287 -0.050 0.000 1.081 403 K CB 0.983 33.446 32.500 -0.061 0.000 0.830 403 K HN -0.151 nan 8.250 nan 0.000 0.470 404 S N 1.144 116.847 115.700 0.005 0.000 2.498 404 S HA 0.215 4.685 4.470 -0.000 0.000 0.317 404 S C 0.821 175.435 174.600 0.024 0.000 1.090 404 S CA -0.487 57.741 58.200 0.047 0.000 1.089 404 S CB 1.034 64.315 63.200 0.135 0.000 0.997 404 S HN 0.057 nan 8.310 nan 0.000 0.470 405 E N 3.527 123.735 120.200 0.014 0.000 2.150 405 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 405 E C 1.746 178.350 176.600 0.007 0.000 0.985 405 E CA 0.603 57.007 56.400 0.006 0.000 0.814 405 E CB -0.321 29.380 29.700 0.001 0.000 0.752 405 E HN 0.685 nan 8.360 nan 0.000 0.466 406 L N 0.843 122.070 121.223 0.007 0.000 1.989 406 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 406 L C 2.287 179.164 176.870 0.012 0.000 1.071 406 L CA 1.484 56.323 54.840 -0.001 0.000 0.749 406 L CB -0.610 41.436 42.059 -0.022 0.000 0.890 406 L HN -0.095 nan 8.230 nan 0.000 0.431 407 V N -0.723 119.208 119.914 0.027 0.000 2.343 407 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 407 V C 2.588 178.694 176.094 0.019 0.000 1.051 407 V CA 1.889 64.209 62.300 0.032 0.000 1.036 407 V CB -0.815 31.040 31.823 0.053 0.000 0.654 407 V HN 0.538 nan 8.190 nan 0.000 0.451 408 S N -0.623 115.084 115.700 0.012 0.000 2.419 408 S HA -0.197 4.273 4.470 -0.000 0.000 0.235 408 S C 2.022 176.627 174.600 0.008 0.000 1.019 408 S CA 1.275 59.477 58.200 0.004 0.000 0.982 408 S CB -0.345 62.855 63.200 -0.001 0.000 0.789 408 S HN 0.532 nan 8.310 nan 0.000 0.490 409 R N 0.718 121.225 120.500 0.011 0.000 2.189 409 R HA 0.114 4.454 4.340 -0.000 0.000 0.218 409 R C 1.381 177.693 176.300 0.020 0.000 1.074 409 R CA 0.510 56.617 56.100 0.012 0.000 0.991 409 R CB -0.442 29.863 30.300 0.009 0.000 0.883 409 R HN 0.457 nan 8.270 nan 0.000 0.457 410 G N 1.234 110.053 108.800 0.030 0.000 2.828 410 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.463 410 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.463 410 G C -2.595 172.346 174.900 0.069 0.000 1.394 410 G CA -0.657 44.473 45.100 0.050 0.000 0.862 410 G HN 0.101 nan 8.290 nan 0.000 0.540 411 P HA 0.526 nan 4.420 nan 0.000 0.284 411 P C 0.580 177.894 177.300 0.022 0.000 1.292 411 P CA 0.165 63.319 63.100 0.091 0.000 0.800 411 P CB 0.834 32.629 31.700 0.158 0.000 1.188 412 V N -2.023 117.882 119.914 -0.016 0.000 2.585 412 V HA 0.071 4.191 4.120 -0.000 0.000 0.296 412 V C 1.965 178.043 176.094 -0.027 0.000 1.035 412 V CA 0.593 62.879 62.300 -0.023 0.000 1.084 412 V CB -0.646 31.156 31.823 -0.035 0.000 0.953 412 V HN 0.912 nan 8.190 nan 0.000 0.483 413 S N 5.274 120.967 115.700 -0.013 0.000 2.206 413 S HA -0.274 4.196 4.470 -0.000 0.000 0.454 413 S C 0.546 175.139 174.600 -0.011 0.000 1.033 413 S CA 2.946 61.141 58.200 -0.009 0.000 2.646 413 S CB -1.786 61.409 63.200 -0.008 0.000 1.946 413 S HN 1.040 nan 8.310 nan 0.000 0.522 414 P HA 0.015 nan 4.420 nan 0.000 0.219 414 P C 0.580 177.867 177.300 -0.022 0.000 1.146 414 P CA 0.812 63.906 63.100 -0.011 0.000 0.808 414 P CB -0.381 31.317 31.700 -0.003 0.000 0.779 415 L N 1.134 122.326 121.223 -0.052 0.000 2.426 415 L HA 0.089 4.429 4.340 -0.000 0.000 0.271 415 L C 1.286 178.160 176.870 0.007 0.000 1.169 415 L CA -0.484 54.303 54.840 -0.088 0.000 0.836 415 L CB 0.140 42.015 42.059 -0.306 0.000 1.112 415 L HN 0.103 nan 8.230 nan 0.000 0.465 416 Q N 3.225 123.053 119.800 0.048 0.000 2.314 416 Q HA 0.347 4.687 4.340 -0.000 0.000 0.258 416 Q C -2.520 173.564 176.000 0.140 0.000 0.954 416 Q CA -1.866 53.975 55.803 0.064 0.000 0.890 416 Q CB 0.549 29.301 28.738 0.023 0.000 1.210 416 Q HN 0.291 nan 8.270 nan 0.000 0.410 417 P HA 0.011 nan 4.420 nan 0.000 0.268 417 P C -1.106 176.199 177.300 0.007 0.000 1.205 417 P CA 0.333 63.480 63.100 0.079 0.000 0.771 417 P CB 0.476 32.195 31.700 0.033 0.000 0.858 418 D N 2.317 122.675 120.400 -0.070 0.000 2.381 418 D HA 0.065 4.705 4.640 -0.000 0.000 0.245 418 D C 0.651 176.832 176.300 -0.197 0.000 1.297 418 D CA -0.323 53.559 54.000 -0.198 0.000 0.931 418 D CB 0.509 41.061 40.800 -0.414 0.000 1.334 418 D HN 0.064 nan 8.370 nan 0.000 0.535 419 K N 0.293 120.623 120.400 -0.117 0.000 2.034 419 K HA -0.148 4.172 4.320 -0.000 0.000 0.214 419 K C 1.843 178.384 176.600 -0.098 0.000 1.051 419 K CA 1.494 57.729 56.287 -0.088 0.000 0.931 419 K CB 0.161 32.611 32.500 -0.083 0.000 0.715 419 K HN 0.207 nan 8.250 nan 0.000 0.446 420 V N 0.986 120.818 119.914 -0.137 0.000 2.295 420 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 420 V C 2.313 178.319 176.094 -0.147 0.000 1.049 420 V CA 1.610 63.826 62.300 -0.141 0.000 1.024 420 V CB -0.345 31.383 31.823 -0.158 0.000 0.648 420 V HN 0.119 nan 8.190 nan 0.000 0.447 421 V N -0.206 119.573 119.914 -0.225 0.000 2.343 421 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 421 V C 2.403 178.339 176.094 -0.263 0.000 1.051 421 V CA 2.059 64.186 62.300 -0.287 0.000 1.036 421 V CB -0.646 30.876 31.823 -0.501 0.000 0.654 421 V HN 0.626 nan 8.190 nan 0.000 0.451 422 E N -0.761 119.304 120.200 -0.224 0.000 2.106 422 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 422 E C 2.033 178.585 176.600 -0.079 0.000 0.984 422 E CA 1.397 57.746 56.400 -0.085 0.000 0.806 422 E CB -0.196 29.493 29.700 -0.019 0.000 0.750 422 E HN 0.625 nan 8.360 nan 0.000 0.458 423 F N 1.358 121.191 119.950 -0.194 0.000 2.146 423 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 423 F C 1.895 177.536 175.800 -0.265 0.000 1.096 423 F CA 1.122 58.999 58.000 -0.205 0.000 1.275 423 F CB 0.005 38.882 39.000 -0.205 0.000 1.008 423 F HN -0.084 nan 8.300 nan 0.000 0.480 424 L N -0.872 120.214 121.223 -0.229 0.000 2.046 424 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 424 L C 2.525 179.032 176.870 -0.606 0.000 1.077 424 L CA 1.412 55.977 54.840 -0.459 0.000 0.747 424 L CB -0.954 40.651 42.059 -0.756 0.000 0.896 424 L HN 0.054 nan 8.230 nan 0.000 0.432 425 S N 0.039 115.482 115.700 -0.429 0.000 2.370 425 S HA -0.140 4.330 4.470 -0.000 0.000 0.226 425 S C 1.962 176.514 174.600 -0.080 0.000 1.033 425 S CA 1.318 59.495 58.200 -0.039 0.000 1.011 425 S CB -0.531 62.745 63.200 0.125 0.000 0.852 425 S HN 0.623 nan 8.310 nan 0.000 0.457 426 G N 0.852 109.510 108.800 -0.237 0.000 2.394 426 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 426 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 426 G C 1.585 176.248 174.900 -0.396 0.000 1.176 426 G CA 0.927 45.859 45.100 -0.280 0.000 0.786 426 G HN 0.521 nan 8.290 nan 0.000 0.533 427 S N -0.223 115.061 115.700 -0.694 0.000 2.345 427 S HA 0.035 4.505 4.470 -0.000 0.000 0.219 427 S C 0.638 174.812 174.600 -0.710 0.000 1.031 427 S CA 0.585 58.252 58.200 -0.888 0.000 0.984 427 S CB -0.272 62.021 63.200 -1.511 0.000 0.874 427 S HN 0.424 nan 8.310 nan 0.000 0.451 428 Y N 0.832 121.092 120.300 -0.066 0.000 2.921 428 Y HA 0.575 5.125 4.550 -0.000 0.000 0.346 428 Y C 1.026 177.037 175.900 0.185 0.000 1.182 428 Y CA -0.665 57.478 58.100 0.073 0.000 1.319 428 Y CB -0.018 38.522 38.460 0.134 0.000 1.403 428 Y HN 0.211 nan 8.280 nan 0.000 0.554 429 A N 0.939 123.867 122.820 0.180 0.000 2.206 429 A HA 0.319 4.639 4.320 -0.000 0.000 0.211 429 A C 1.300 178.983 177.584 0.165 0.000 1.158 429 A CA 0.753 52.903 52.037 0.187 0.000 0.761 429 A CB -0.260 18.795 19.000 0.091 0.000 0.801 429 A HN 0.642 nan 8.150 nan 0.000 0.473 430 G N -1.157 107.738 108.800 0.157 0.000 2.498 430 G HA2 0.546 4.506 3.960 -0.000 0.000 0.312 430 G HA3 0.546 4.506 3.960 -0.000 0.000 0.312 430 G C -1.298 173.651 174.900 0.080 0.000 1.230 430 G CA -0.438 44.729 45.100 0.112 0.000 0.968 430 G HN 0.018 nan 8.290 nan 0.000 0.481 431 L N 0.449 121.696 121.223 0.040 0.000 2.334 431 L HA 0.784 5.124 4.340 -0.000 0.000 0.273 431 L C 0.276 177.153 176.870 0.012 0.000 1.013 431 L CA -0.894 53.938 54.840 -0.015 0.000 0.816 431 L CB 1.935 43.952 42.059 -0.071 0.000 1.278 431 L HN 0.503 nan 8.230 nan 0.000 0.431 432 S N 2.925 118.620 115.700 -0.008 0.000 2.736 432 S HA 0.606 5.076 4.470 -0.000 0.000 0.285 432 S C -1.386 173.296 174.600 0.136 0.000 1.163 432 S CA -0.494 57.754 58.200 0.080 0.000 1.025 432 S CB 0.743 64.025 63.200 0.136 0.000 1.030 432 S HN 0.453 nan 8.310 nan 0.000 0.486 433 L N 4.651 125.965 121.223 0.152 0.000 2.289 433 L HA 0.851 5.191 4.340 -0.000 0.000 0.285 433 L C -0.471 176.517 176.870 0.196 0.000 1.049 433 L CA 0.688 55.626 54.840 0.164 0.000 0.804 433 L CB 1.439 43.567 42.059 0.116 0.000 1.195 433 L HN 0.713 nan 8.230 nan 0.000 0.428 434 S N 1.561 117.366 115.700 0.175 0.000 2.565 434 S HA 0.812 5.282 4.470 -0.000 0.000 0.269 434 S C -1.247 173.346 174.600 -0.012 0.000 1.153 434 S CA -0.442 57.751 58.200 -0.011 0.000 0.835 434 S CB 1.852 64.817 63.200 -0.392 0.000 1.122 434 S HN 0.879 nan 8.310 nan 0.000 0.462 454 P HA 0.203 nan 4.420 nan 0.000 0.213 454 P C 0.279 177.375 177.300 -0.339 0.000 1.170 454 P CA 0.905 63.503 63.100 -0.836 0.000 0.893 454 P CB -0.008 30.374 31.700 -2.197 0.000 0.784 455 F N 0.554 120.328 119.950 -0.292 0.000 2.541 455 F HA 0.064 4.591 4.527 0.000 0.000 0.347 455 F C 1.879 177.629 175.800 -0.083 0.000 1.242 455 F CA -0.565 57.375 58.000 -0.100 0.000 1.123 455 F CB 0.272 39.261 39.000 -0.018 0.000 1.354 455 F HN -0.049 nan 8.300 nan 0.000 0.621 456 K N 2.794 123.268 120.400 0.124 0.000 2.029 456 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 456 K C -0.075 176.561 176.600 0.061 0.000 1.042 456 K CA 1.243 57.563 56.287 0.056 0.000 0.949 456 K CB 0.428 32.943 32.500 0.026 0.000 0.740 456 K HN 0.708 nan 8.250 nan 0.000 0.442 457 E N -1.447 118.798 120.200 0.075 0.000 2.432 457 E HA 0.342 4.692 4.350 -0.000 0.000 0.279 457 E C -1.616 175.011 176.600 0.045 0.000 1.099 457 E CA -1.034 55.395 56.400 0.048 0.000 0.859 457 E CB 1.775 31.507 29.700 0.053 0.000 1.402 457 E HN -0.105 nan 8.360 nan 0.000 0.451 458 V N 0.088 119.987 119.914 -0.026 0.000 2.540 458 V HA 0.878 4.998 4.120 -0.000 0.000 0.302 458 V C -0.572 175.426 176.094 -0.160 0.000 1.035 458 V CA -0.287 61.968 62.300 -0.076 0.000 0.873 458 V CB 1.364 33.110 31.823 -0.129 0.000 0.992 458 V HN 0.912 nan 8.190 nan 0.000 0.428 459 A N 5.178 127.834 122.820 -0.274 0.000 2.350 459 A HA 0.892 5.212 4.320 -0.000 0.000 0.324 459 A C -0.848 176.584 177.584 -0.253 0.000 1.118 459 A CA -0.653 51.136 52.037 -0.413 0.000 0.783 459 A CB 1.013 19.405 19.000 -1.013 0.000 1.236 459 A HN 0.802 nan 8.150 nan 0.000 0.457 460 L N 1.880 122.978 121.223 -0.208 0.000 2.276 460 L HA 0.505 4.845 4.340 -0.000 0.000 0.286 460 L C 0.037 176.886 176.870 -0.035 0.000 1.061 460 L CA -0.531 54.263 54.840 -0.077 0.000 0.807 460 L CB 0.653 42.666 42.059 -0.077 0.000 1.177 460 L HN 0.944 nan 8.230 nan 0.000 0.429 461 C N -0.222 119.137 119.300 0.098 0.000 3.108 461 C HA 0.537 4.997 4.460 -0.000 0.000 0.321 461 C C 1.672 176.804 174.990 0.237 0.000 1.357 461 C CA -0.199 58.914 59.018 0.159 0.000 1.562 461 C CB 1.407 29.199 27.740 0.087 0.000 2.003 461 C HN 0.868 nan 8.230 nan 0.000 0.460 462 S N 0.454 116.269 115.700 0.193 0.000 2.383 462 S HA 0.124 4.594 4.470 -0.000 0.000 0.227 462 S C 0.549 175.199 174.600 0.084 0.000 1.026 462 S CA 1.386 59.650 58.200 0.108 0.000 0.981 462 S CB -1.014 62.219 63.200 0.054 0.000 0.818 462 S HN 2.247 nan 8.310 nan 0.000 0.472 463 V N -2.504 117.464 119.914 0.090 0.000 2.924 463 V HA 0.819 4.939 4.120 -0.000 0.000 0.300 463 V C -0.072 176.074 176.094 0.087 0.000 1.227 463 V CA -0.693 61.656 62.300 0.082 0.000 0.954 463 V CB 0.982 32.842 31.823 0.063 0.000 1.055 463 V HN 0.334 nan 8.190 nan 0.000 0.429 464 G N 2.343 111.197 108.800 0.089 0.000 2.503 464 G HA2 0.460 4.420 3.960 -0.000 0.000 0.257 464 G HA3 0.460 4.420 3.960 -0.000 0.000 0.257 464 G C 0.378 175.329 174.900 0.085 0.000 1.214 464 G CA -0.624 44.530 45.100 0.091 0.000 0.839 464 G HN 0.907 nan 8.290 nan 0.000 0.559 465 R N 0.070 120.623 120.500 0.088 0.000 2.153 465 R HA 0.032 4.372 4.340 -0.000 0.000 0.218 465 R C 0.848 177.191 176.300 0.072 0.000 1.072 465 R CA 0.454 56.599 56.100 0.074 0.000 0.990 465 R CB 0.097 30.442 30.300 0.075 0.000 0.889 465 R HN 0.403 nan 8.270 nan 0.000 0.452 466 R N 1.553 122.104 120.500 0.086 0.000 2.357 466 R HA 0.208 4.548 4.340 -0.000 0.000 0.296 466 R C 0.012 176.371 176.300 0.097 0.000 1.052 466 R CA -0.564 55.589 56.100 0.089 0.000 0.988 466 R CB 0.941 31.301 30.300 0.100 0.000 1.025 466 R HN -0.091 nan 8.270 nan 0.000 0.469 467 R N 0.526 121.087 120.500 0.102 0.000 2.539 467 R HA 0.151 4.491 4.340 -0.000 0.000 0.275 467 R C 0.947 177.338 176.300 0.152 0.000 1.077 467 R CA 0.483 56.675 56.100 0.153 0.000 1.097 467 R CB 0.884 31.296 30.300 0.187 0.000 1.018 467 R HN 1.021 nan 8.270 nan 0.000 0.483 468 G N 0.735 109.634 108.800 0.165 0.000 2.141 468 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.242 468 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.242 468 G C 0.513 175.506 174.900 0.155 0.000 0.982 468 G CA 0.616 45.779 45.100 0.106 0.000 0.662 468 G HN 0.636 nan 8.290 nan 0.000 0.527 469 T N -1.134 113.508 114.554 0.147 0.000 3.312 469 T HA 0.556 4.906 4.350 -0.000 0.000 0.251 469 T C 0.926 175.702 174.700 0.128 0.000 1.012 469 T CA 0.128 62.309 62.100 0.135 0.000 0.925 469 T CB 0.608 69.535 68.868 0.099 0.000 1.049 469 T HN 0.870 nan 8.240 nan 0.000 0.583 470 L N 2.758 124.080 121.223 0.165 0.000 2.578 470 L HA 0.427 4.767 4.340 -0.000 0.000 0.279 470 L C 0.372 177.330 176.870 0.147 0.000 1.227 470 L CA -0.065 54.866 54.840 0.153 0.000 0.900 470 L CB -0.271 41.878 42.059 0.151 0.000 1.144 470 L HN 0.413 nan 8.230 nan 0.000 0.496 471 A N 5.574 128.450 122.820 0.094 0.000 2.289 471 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 471 A C -0.739 176.828 177.584 -0.028 0.000 1.208 471 A CA -0.541 51.480 52.037 -0.027 0.000 0.845 471 A CB 0.730 19.701 19.000 -0.048 0.000 1.125 471 A HN 0.551 nan 8.150 nan 0.000 0.517 472 V N 3.984 123.854 119.914 -0.073 0.000 2.378 472 V HA 0.318 4.438 4.120 -0.000 0.000 0.288 472 V C -1.063 175.002 176.094 -0.048 0.000 1.016 472 V CA -0.305 62.022 62.300 0.045 0.000 0.840 472 V CB 0.553 32.462 31.823 0.142 0.000 0.994 472 V HN 0.796 nan 8.190 nan 0.000 0.431 473 Y N 2.545 123.005 120.300 0.267 0.000 2.352 473 Y HA 0.838 5.388 4.550 -0.000 0.000 0.326 473 Y C 0.833 176.981 175.900 0.414 0.000 1.166 473 Y CA -0.139 58.118 58.100 0.262 0.000 1.182 473 Y CB 2.199 40.754 38.460 0.158 0.000 1.216 473 Y HN 0.755 nan 8.280 nan 0.000 0.474 474 G N 1.145 110.229 108.800 0.473 0.000 2.547 474 G HA2 0.270 4.230 3.960 -0.000 0.000 0.291 474 G HA3 0.270 4.230 3.960 -0.000 0.000 0.291 474 G C -0.435 174.606 174.900 0.235 0.000 1.471 474 G CA -0.926 44.404 45.100 0.383 0.000 0.798 474 G HN 0.393 nan 8.290 nan 0.000 0.504 475 R N -0.438 120.102 120.500 0.067 0.000 2.200 475 R HA 0.096 4.436 4.340 -0.000 0.000 0.208 475 R C -0.115 176.254 176.300 0.116 0.000 1.033 475 R CA 0.477 56.633 56.100 0.093 0.000 1.000 475 R CB 0.191 30.476 30.300 -0.026 0.000 0.906 475 R HN 0.545 nan 8.270 nan 0.000 0.462 476 D N -0.032 120.386 120.400 0.030 0.000 2.391 476 D HA 0.228 4.868 4.640 -0.000 0.000 0.245 476 D C -2.058 174.095 176.300 -0.246 0.000 1.069 476 D CA -2.619 51.310 54.000 -0.119 0.000 0.831 476 D CB 2.292 43.089 40.800 -0.004 0.000 1.204 476 D HN -0.265 nan 8.370 nan 0.000 0.503 477 P HA -0.142 nan 4.420 nan 0.000 0.215 477 P C 0.994 177.948 177.300 -0.577 0.000 1.157 477 P CA 1.070 63.525 63.100 -1.075 0.000 0.868 477 P CB 0.419 30.791 31.700 -2.213 0.000 0.788 478 E N -1.395 118.585 120.200 -0.366 0.000 2.058 478 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 478 E C 1.831 178.484 176.600 0.088 0.000 0.997 478 E CA 1.260 57.689 56.400 0.048 0.000 0.801 478 E CB -1.082 28.729 29.700 0.185 0.000 0.746 478 E HN 0.190 nan 8.360 nan 0.000 0.450 479 W N -0.029 121.237 121.300 -0.057 0.000 2.335 479 W HA -0.223 4.437 4.660 -0.000 0.000 0.311 479 W C 2.042 178.580 176.519 0.032 0.000 1.213 479 W CA 2.045 59.388 57.345 -0.003 0.000 1.274 479 W CB -0.542 28.920 29.460 0.004 0.000 1.148 479 W HN -0.040 nan 8.180 nan 0.000 0.498 480 V N 0.397 120.429 119.914 0.197 0.000 2.255 480 V HA -0.396 3.724 4.120 -0.000 0.000 0.247 480 V C 2.230 178.397 176.094 0.122 0.000 1.051 480 V CA 2.636 65.008 62.300 0.119 0.000 1.018 480 V CB -1.571 30.379 31.823 0.212 0.000 0.641 480 V HN 0.233 nan 8.190 nan 0.000 0.445 481 T N -0.877 113.742 114.554 0.108 0.000 2.759 481 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 481 T C 1.841 176.581 174.700 0.067 0.000 1.042 481 T CA 1.173 63.337 62.100 0.107 0.000 1.140 481 T CB -0.283 68.613 68.868 0.047 0.000 0.864 481 T HN 0.409 nan 8.240 nan 0.000 0.455 482 Q N 0.434 120.201 119.800 -0.056 0.000 2.500 482 Q HA 0.061 4.401 4.340 -0.000 0.000 0.213 482 Q C 2.135 177.999 176.000 -0.228 0.000 0.974 482 Q CA 0.637 56.361 55.803 -0.132 0.000 0.918 482 Q CB -0.113 28.521 28.738 -0.173 0.000 0.980 482 Q HN 0.265 nan 8.270 nan 0.000 0.505 483 R N -0.597 119.725 120.500 -0.297 0.000 2.235 483 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 483 R C -0.010 175.997 176.300 -0.488 0.000 1.059 483 R CA 0.309 56.108 56.100 -0.502 0.000 0.997 483 R CB -0.080 29.802 30.300 -0.696 0.000 0.884 483 R HN 0.048 nan 8.270 nan 0.000 0.462 484 F N 0.446 120.328 119.950 -0.114 0.000 2.308 484 F HA 0.333 4.860 4.527 -0.000 0.000 0.370 484 F C -1.396 174.368 175.800 -0.060 0.000 1.100 484 F CA -2.911 55.068 58.000 -0.035 0.000 1.108 484 F CB 1.576 40.591 39.000 0.026 0.000 1.293 484 F HN -0.128 nan 8.300 nan 0.000 0.478 485 P HA -0.176 nan 4.420 nan 0.000 0.217 485 P C 1.030 178.356 177.300 0.044 0.000 1.148 485 P CA 1.361 64.473 63.100 0.020 0.000 0.828 485 P CB 0.294 31.985 31.700 -0.014 0.000 0.783 486 D N -0.810 119.647 120.400 0.096 0.000 2.264 486 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 486 D C 0.800 177.136 176.300 0.060 0.000 0.966 486 D CA 0.652 54.700 54.000 0.080 0.000 0.864 486 D CB -0.235 40.628 40.800 0.105 0.000 0.933 486 D HN 0.246 nan 8.370 nan 0.000 0.499 487 L N 1.857 123.097 121.223 0.029 0.000 2.360 487 L HA 0.119 4.459 4.340 -0.000 0.000 0.276 487 L C 1.147 177.994 176.870 -0.038 0.000 1.121 487 L CA -0.336 54.465 54.840 -0.064 0.000 0.845 487 L CB 0.880 42.806 42.059 -0.221 0.000 1.143 487 L HN -0.055 nan 8.230 nan 0.000 0.452 488 T N -0.372 114.165 114.554 -0.029 0.000 2.847 488 T HA 0.394 4.744 4.350 -0.000 0.000 0.279 488 T C 1.252 175.938 174.700 -0.022 0.000 0.984 488 T CA -0.191 61.899 62.100 -0.016 0.000 0.988 488 T CB 1.674 70.539 68.868 -0.005 0.000 1.040 488 T HN 0.593 nan 8.240 nan 0.000 0.528 489 A N 0.800 123.612 122.820 -0.013 0.000 1.940 489 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 489 A C 2.598 180.174 177.584 -0.014 0.000 1.176 489 A CA 1.965 53.996 52.037 -0.011 0.000 0.631 489 A CB -1.556 17.441 19.000 -0.006 0.000 0.814 489 A HN 1.225 nan 8.150 nan 0.000 0.446 490 A N -0.099 122.714 122.820 -0.011 0.000 1.898 490 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 490 A C 1.787 179.363 177.584 -0.013 0.000 1.181 490 A CA 1.777 53.808 52.037 -0.010 0.000 0.620 490 A CB -0.532 18.468 19.000 -0.001 0.000 0.819 490 A HN 0.454 nan 8.150 nan 0.000 0.442 491 D N -0.192 120.197 120.400 -0.019 0.000 2.092 491 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 491 D C 2.185 178.458 176.300 -0.046 0.000 0.994 491 D CA 1.288 55.267 54.000 -0.034 0.000 0.828 491 D CB -0.398 40.362 40.800 -0.067 0.000 0.963 491 D HN 0.432 nan 8.370 nan 0.000 0.450 492 R N 0.637 121.109 120.500 -0.046 0.000 2.105 492 R HA -0.112 4.228 4.340 -0.000 0.000 0.239 492 R C 1.716 178.010 176.300 -0.010 0.000 1.135 492 R CA 1.065 57.159 56.100 -0.009 0.000 0.967 492 R CB -0.201 30.106 30.300 0.011 0.000 0.861 492 R HN 0.260 nan 8.270 nan 0.000 0.442 493 D N -0.042 120.336 120.400 -0.036 0.000 2.117 493 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 493 D C 1.944 178.185 176.300 -0.099 0.000 0.987 493 D CA 1.625 55.581 54.000 -0.073 0.000 0.829 493 D CB -0.404 40.364 40.800 -0.053 0.000 0.961 493 D HN 0.389 nan 8.370 nan 0.000 0.460 494 G N 0.807 109.573 108.800 -0.057 0.000 2.422 494 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 494 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 494 G C 1.868 176.730 174.900 -0.062 0.000 1.146 494 G CA 0.239 45.309 45.100 -0.050 0.000 0.769 494 G HN 0.231 nan 8.290 nan 0.000 0.547 495 L N -0.354 120.857 121.223 -0.020 0.000 2.056 495 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 495 L C 2.913 179.676 176.870 -0.178 0.000 1.078 495 L CA 1.198 56.081 54.840 0.072 0.000 0.749 495 L CB -0.375 41.822 42.059 0.231 0.000 0.901 495 L HN 0.170 nan 8.230 nan 0.000 0.433 496 R N 0.433 120.666 120.500 -0.445 0.000 2.083 496 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 496 R C 2.360 178.066 176.300 -0.991 0.000 1.137 496 R CA 1.589 56.877 56.100 -1.353 0.000 0.951 496 R CB -0.334 29.472 30.300 -0.823 0.000 0.851 496 R HN 0.337 nan 8.270 nan 0.000 0.434 497 A N 0.785 123.319 122.820 -0.478 0.000 1.948 497 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 497 A C 2.066 179.507 177.584 -0.238 0.000 1.177 497 A CA 1.725 53.584 52.037 -0.297 0.000 0.636 497 A CB -0.495 18.403 19.000 -0.171 0.000 0.815 497 A HN 0.554 nan 8.150 nan 0.000 0.449 498 Q N -0.839 118.838 119.800 -0.206 0.000 1.965 498 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 498 Q C 2.229 178.259 176.000 0.050 0.000 0.981 498 Q CA 1.551 57.326 55.803 -0.046 0.000 0.834 498 Q CB -0.444 28.318 28.738 0.040 0.000 0.900 498 Q HN 1.047 nan 8.270 nan 0.000 0.426 499 W N 1.124 122.453 121.300 0.049 0.000 2.364 499 W HA -0.151 4.509 4.660 -0.000 0.000 0.281 499 W C 1.108 177.673 176.519 0.076 0.000 1.219 499 W CA 0.618 58.012 57.345 0.083 0.000 1.220 499 W CB -0.769 28.740 29.460 0.081 0.000 1.127 499 W HN 0.263 nan 8.180 nan 0.000 0.556 500 Q N 0.726 120.535 119.800 0.014 0.000 2.515 500 Q HA 0.048 4.388 4.340 -0.000 0.000 0.212 500 Q C 0.945 176.971 176.000 0.043 0.000 0.970 500 Q CA 0.736 56.551 55.803 0.019 0.000 0.941 500 Q CB -0.035 28.595 28.738 -0.179 0.000 0.998 500 Q HN 0.327 nan 8.270 nan 0.000 0.518 505 T N -1.076 113.373 114.554 -0.176 0.000 2.928 505 T HA 0.823 5.172 4.350 -0.000 0.000 0.284 505 T C 1.373 176.002 174.700 -0.118 0.000 1.008 505 T CA -0.172 61.805 62.100 -0.205 0.000 1.057 505 T CB 1.744 70.341 68.868 -0.452 0.000 1.018 505 T HN 0.217 nan 8.240 nan 0.000 0.493 506 A N 1.612 124.384 122.820 -0.080 0.000 1.929 506 A HA 0.124 4.444 4.320 -0.000 0.000 0.216 506 A C 2.282 179.846 177.584 -0.033 0.000 1.176 506 A CA 1.098 53.108 52.037 -0.043 0.000 0.628 506 A CB -1.057 17.927 19.000 -0.028 0.000 0.816 506 A HN 0.751 nan 8.150 nan 0.000 0.444 507 V N 0.719 120.611 119.914 -0.035 0.000 2.332 507 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 507 V C 0.700 176.794 176.094 0.000 0.000 1.055 507 V CA 1.838 64.134 62.300 -0.007 0.000 1.038 507 V CB -0.871 30.964 31.823 0.020 0.000 0.651 507 V HN 0.510 nan 8.190 nan 0.000 0.450 512 D N 2.580 123.009 120.400 0.048 0.000 2.325 512 D HA 0.400 5.040 4.640 -0.000 0.000 0.251 512 D C -0.981 175.372 176.300 0.088 0.000 1.196 512 D CA -1.554 52.490 54.000 0.074 0.000 0.866 512 D CB 1.859 42.715 40.800 0.093 0.000 1.101 512 D HN 0.092 nan 8.370 nan 0.000 0.476 513 P HA 0.016 nan 4.420 nan 0.000 0.245 513 P C 0.436 177.809 177.300 0.120 0.000 1.212 513 P CA -0.250 62.898 63.100 0.080 0.000 0.774 513 P CB -0.006 31.729 31.700 0.057 0.000 0.999 514 F N 2.154 122.097 119.950 -0.012 0.000 2.467 514 F HA 0.177 4.704 4.527 -0.000 0.000 0.362 514 F C 1.208 177.014 175.800 0.009 0.000 1.090 514 F CA -0.386 57.608 58.000 -0.009 0.000 1.202 514 F CB 0.619 39.636 39.000 0.027 0.000 1.113 514 F HN -0.285 nan 8.300 nan 0.000 0.541 515 R N 4.148 124.377 120.500 -0.451 0.000 2.727 515 R HA 0.187 4.527 4.340 -0.000 0.000 0.410 515 R C -0.396 175.634 176.300 -0.451 0.000 1.101 515 R CA -0.207 55.701 56.100 -0.321 0.000 1.045 515 R CB 0.977 31.176 30.300 -0.168 0.000 1.380 515 R HN 0.567 nan 8.270 nan 0.000 0.587 516 S N 0.330 115.512 115.700 -0.862 0.000 2.900 516 S HA 0.519 4.989 4.470 -0.000 0.000 0.320 516 S C -1.600 172.888 174.600 -0.186 0.000 1.130 516 S CA -0.543 57.332 58.200 -0.541 0.000 0.863 516 S CB 1.341 64.164 63.200 -0.627 0.000 1.295 516 S HN 0.330 nan 8.310 nan 0.000 0.596 517 D N -0.835 119.615 120.400 0.084 0.000 2.759 517 D HA 0.336 4.976 4.640 -0.000 0.000 0.321 517 D C 0.823 177.241 176.300 0.197 0.000 1.267 517 D CA 0.130 54.270 54.000 0.234 0.000 0.933 517 D CB 0.314 41.243 40.800 0.216 0.000 1.431 517 D HN 0.425 nan 8.370 nan 0.000 0.504 518 S N -1.034 114.675 115.700 0.015 0.000 2.383 518 S HA -0.264 4.206 4.470 -0.000 0.000 0.229 518 S C 1.755 176.272 174.600 -0.138 0.000 1.030 518 S CA 0.994 59.118 58.200 -0.126 0.000 1.002 518 S CB -1.086 61.914 63.200 -0.333 0.000 0.829 518 S HN 0.524 nan 8.310 nan 0.000 0.467 519 Y N 2.672 123.022 120.300 0.084 0.000 2.207 519 Y HA 0.064 4.614 4.550 -0.000 0.000 0.287 519 Y C 2.988 178.939 175.900 0.084 0.000 1.156 519 Y CA 0.611 58.753 58.100 0.069 0.000 1.182 519 Y CB -1.313 37.175 38.460 0.048 0.000 0.979 519 Y HN 0.407 nan 8.280 nan 0.000 0.521 520 G N 0.012 108.947 108.800 0.224 0.000 2.421 520 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 520 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 520 G C 1.675 176.685 174.900 0.184 0.000 1.171 520 G CA 1.037 46.239 45.100 0.170 0.000 0.775 520 G HN 0.351 nan 8.290 nan 0.000 0.543 521 L N -0.312 121.043 121.223 0.219 0.000 2.083 521 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 521 L C 2.719 179.715 176.870 0.211 0.000 1.083 521 L CA 0.495 55.496 54.840 0.268 0.000 0.752 521 L CB -0.479 41.774 42.059 0.324 0.000 0.899 521 L HN 0.218 nan 8.230 nan 0.000 0.433 522 L N 0.504 121.817 121.223 0.150 0.000 2.046 522 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 522 L C 2.375 179.325 176.870 0.134 0.000 1.077 522 L CA 2.106 57.020 54.840 0.124 0.000 0.747 522 L CB -1.075 41.039 42.059 0.091 0.000 0.896 522 L HN 0.132 nan 8.230 nan 0.000 0.432 523 G N -0.863 108.023 108.800 0.144 0.000 2.422 523 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.218 523 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.218 523 G C 1.480 176.457 174.900 0.128 0.000 1.146 523 G CA 0.927 46.104 45.100 0.128 0.000 0.769 523 G HN 0.549 nan 8.290 nan 0.000 0.547 524 N N 0.897 119.686 118.700 0.148 0.000 2.244 524 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 524 N C 2.378 177.977 175.510 0.148 0.000 1.016 524 N CA 1.747 54.891 53.050 0.157 0.000 0.866 524 N CB -0.203 38.403 38.487 0.199 0.000 0.980 524 N HN 0.293 nan 8.380 nan 0.000 0.430 525 S N -0.797 114.986 115.700 0.138 0.000 2.399 525 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 525 S C 2.047 176.690 174.600 0.072 0.000 1.022 525 S CA 1.184 59.437 58.200 0.087 0.000 0.983 525 S CB -0.889 62.357 63.200 0.076 0.000 0.803 525 S HN 0.169 nan 8.310 nan 0.000 0.480 526 V N 2.244 122.220 119.914 0.104 0.000 2.548 526 V HA -0.111 4.009 4.120 -0.000 0.000 0.249 526 V C 1.830 178.037 176.094 0.189 0.000 1.055 526 V CA 2.200 64.582 62.300 0.137 0.000 1.065 526 V CB -0.781 31.136 31.823 0.158 0.000 0.681 526 V HN 0.394 nan 8.190 nan 0.000 0.462 527 D N 0.754 121.249 120.400 0.159 0.000 2.144 527 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 527 D C 2.204 178.590 176.300 0.142 0.000 0.984 527 D CA 1.588 55.689 54.000 0.169 0.000 0.834 527 D CB -0.375 40.503 40.800 0.130 0.000 0.955 527 D HN 0.536 nan 8.370 nan 0.000 0.465 528 A N 0.676 123.547 122.820 0.086 0.000 1.933 528 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 528 A C 2.311 179.873 177.584 -0.038 0.000 1.175 528 A CA 0.740 52.797 52.037 0.032 0.000 0.628 528 A CB -0.761 18.241 19.000 0.004 0.000 0.814 528 A HN 0.224 nan 8.150 nan 0.000 0.444 529 L N -2.195 118.968 121.223 -0.100 0.000 2.261 529 L HA -0.187 4.153 4.340 -0.000 0.000 0.216 529 L C 1.361 177.877 176.870 -0.590 0.000 1.114 529 L CA 1.038 55.672 54.840 -0.343 0.000 0.777 529 L CB -0.373 41.418 42.059 -0.446 0.000 0.910 529 L HN 0.527 nan 8.230 nan 0.000 0.440 530 Y N -1.071 119.240 120.300 0.019 0.000 2.607 530 Y HA 0.247 4.797 4.550 -0.000 0.000 0.266 530 Y C 0.590 176.503 175.900 0.021 0.000 1.178 530 Y CA -0.938 57.174 58.100 0.019 0.000 1.226 530 Y CB 0.258 38.731 38.460 0.021 0.000 1.144 530 Y HN -0.086 nan 8.280 nan 0.000 0.528 531 I N 1.371 121.979 120.570 0.063 0.000 2.396 531 I HA 0.124 4.294 4.170 -0.000 0.000 0.289 531 I C 0.607 176.746 176.117 0.037 0.000 1.056 531 I CA -0.435 60.901 61.300 0.060 0.000 1.365 531 I CB 0.570 38.596 38.000 0.044 0.000 1.407 531 I HN 0.073 nan 8.210 nan 0.000 0.509 532 R N 5.678 126.206 120.500 0.047 0.000 2.490 532 R HA 0.163 4.503 4.340 -0.000 0.000 0.280 532 R C 0.544 176.856 176.300 0.019 0.000 1.077 532 R CA 0.292 56.411 56.100 0.032 0.000 1.065 532 R CB 0.294 30.616 30.300 0.037 0.000 1.003 532 R HN 0.515 nan 8.270 nan 0.000 0.470 533 E N 1.032 121.238 120.200 0.010 0.000 3.170 533 E HA -0.346 4.004 4.350 -0.000 0.000 0.284 533 E C 0.872 177.479 176.600 0.011 0.000 0.967 533 E CA 1.169 57.573 56.400 0.007 0.000 0.919 533 E CB -1.307 28.393 29.700 0.001 0.000 1.469 533 E HN 0.771 nan 8.360 nan 0.000 0.444 534 R N 0.828 121.333 120.500 0.008 0.000 2.122 534 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 534 R C 2.478 178.788 176.300 0.016 0.000 1.129 534 R CA 2.212 58.318 56.100 0.011 0.000 0.925 534 R CB -0.371 29.924 30.300 -0.007 0.000 0.850 534 R HN 0.345 nan 8.270 nan 0.000 0.431 535 L N -0.235 120.991 121.223 0.005 0.000 2.083 535 L HA -0.083 4.257 4.340 -0.000 0.000 0.209 535 L C -0.733 176.155 176.870 0.031 0.000 1.083 535 L CA 1.010 55.857 54.840 0.012 0.000 0.752 535 L CB -1.087 40.971 42.059 -0.001 0.000 0.899 535 L HN 0.276 nan 8.230 nan 0.000 0.433 536 P HA -0.131 nan 4.420 nan 0.000 0.217 536 P C 1.394 178.744 177.300 0.082 0.000 1.151 536 P CA 1.227 64.356 63.100 0.048 0.000 0.828 536 P CB 0.090 31.806 31.700 0.027 0.000 0.788 537 K N -0.937 119.500 120.400 0.062 0.000 2.026 537 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 537 K C 1.866 178.548 176.600 0.137 0.000 1.048 537 K CA 1.100 57.439 56.287 0.086 0.000 0.929 537 K CB -0.781 31.750 32.500 0.052 0.000 0.713 537 K HN 0.014 nan 8.250 nan 0.000 0.439 538 L N 1.357 122.636 121.223 0.094 0.000 2.046 538 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 538 L C 2.104 179.023 176.870 0.083 0.000 1.077 538 L CA 1.614 56.505 54.840 0.085 0.000 0.747 538 L CB -0.455 41.638 42.059 0.055 0.000 0.896 538 L HN 0.098 nan 8.230 nan 0.000 0.432 539 R N -2.338 118.210 120.500 0.080 0.000 2.115 539 R HA -0.200 4.140 4.340 -0.000 0.000 0.230 539 R C 2.212 178.557 176.300 0.074 0.000 1.111 539 R CA 1.364 57.501 56.100 0.060 0.000 0.976 539 R CB -0.527 29.805 30.300 0.053 0.000 0.870 539 R HN 0.335 nan 8.270 nan 0.000 0.445 540 Y N 2.272 122.576 120.300 0.008 0.000 2.200 540 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 540 Y C 1.658 177.564 175.900 0.010 0.000 1.137 540 Y CA 1.618 59.722 58.100 0.007 0.000 1.163 540 Y CB -0.073 38.392 38.460 0.009 0.000 0.988 540 Y HN -0.019 nan 8.280 nan 0.000 0.518 541 D N 0.350 120.826 120.400 0.128 0.000 2.097 541 D HA -0.205 4.435 4.640 -0.000 0.000 0.195 541 D C 2.048 178.331 176.300 -0.029 0.000 0.989 541 D CA 1.527 55.562 54.000 0.059 0.000 0.827 541 D CB -0.363 40.514 40.800 0.128 0.000 0.966 541 D HN 0.346 nan 8.370 nan 0.000 0.456 542 K N 0.197 120.588 120.400 -0.015 0.000 2.063 542 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 542 K C 2.090 178.635 176.600 -0.091 0.000 1.048 542 K CA 1.381 57.643 56.287 -0.040 0.000 0.928 542 K CB 0.073 32.558 32.500 -0.026 0.000 0.713 542 K HN -0.082 nan 8.250 nan 0.000 0.442 543 Q N 0.778 120.498 119.800 -0.133 0.000 2.123 543 Q HA -0.112 4.228 4.340 -0.000 0.000 0.199 543 Q C 1.891 177.768 176.000 -0.206 0.000 0.966 543 Q CA 1.129 56.835 55.803 -0.162 0.000 0.845 543 Q CB -0.263 28.369 28.738 -0.176 0.000 0.907 543 Q HN 0.329 nan 8.270 nan 0.000 0.439 544 L N -0.006 121.035 121.223 -0.302 0.000 2.046 544 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 544 L C 1.891 178.661 176.870 -0.167 0.000 1.077 544 L CA 1.968 56.634 54.840 -0.290 0.000 0.747 544 L CB -0.457 41.383 42.059 -0.364 0.000 0.896 544 L HN 0.304 nan 8.230 nan 0.000 0.432 545 V N -2.979 116.880 119.914 -0.091 0.000 3.649 545 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 545 V C 1.530 177.629 176.094 0.008 0.000 1.281 545 V CA 0.296 62.605 62.300 0.015 0.000 1.143 545 V CB -0.937 31.036 31.823 0.250 0.000 0.892 545 V HN 0.595 nan 8.190 nan 0.000 0.441 546 G N 0.501 109.260 108.800 -0.068 0.000 2.168 546 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 546 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 546 G C 0.587 175.404 174.900 -0.138 0.000 0.997 546 G CA 0.561 45.609 45.100 -0.087 0.000 0.708 546 G HN 0.764 nan 8.290 nan 0.000 0.520 547 V N 1.167 120.969 119.914 -0.187 0.000 3.141 547 V HA -0.122 3.998 4.120 -0.000 0.000 0.265 547 V C 2.885 178.873 176.094 -0.176 0.000 1.126 547 V CA 2.658 64.795 62.300 -0.272 0.000 1.141 547 V CB -0.596 31.030 31.823 -0.329 0.000 0.743 547 V HN 0.819 nan 8.190 nan 0.000 0.492 548 T N -2.040 112.439 114.554 -0.124 0.000 2.995 548 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 548 T C 1.509 176.157 174.700 -0.087 0.000 1.091 548 T CA 1.112 63.158 62.100 -0.091 0.000 1.128 548 T CB -0.206 68.618 68.868 -0.074 0.000 0.891 548 T HN 0.597 nan 8.240 nan 0.000 0.492 549 E N 1.364 121.505 120.200 -0.099 0.000 2.208 549 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 549 E C 1.064 177.609 176.600 -0.092 0.000 0.988 549 E CA 0.480 56.829 56.400 -0.085 0.000 0.828 549 E CB 0.088 29.740 29.700 -0.081 0.000 0.763 549 E HN 0.674 nan 8.360 nan 0.000 0.478 550 R N 1.034 121.459 120.500 -0.126 0.000 2.854 550 R HA 0.481 4.821 4.340 -0.000 0.000 0.271 550 R C -0.769 175.453 176.300 -0.130 0.000 0.996 550 R CA -0.847 55.174 56.100 -0.132 0.000 0.961 550 R CB 0.936 31.128 30.300 -0.181 0.000 1.182 550 R HN -0.240 nan 8.270 nan 0.000 0.479 551 E N 1.058 121.204 120.200 -0.091 0.000 2.373 551 E HA 0.214 4.564 4.350 -0.000 0.000 0.267 551 E C -0.432 176.135 176.600 -0.055 0.000 1.032 551 E CA 0.360 56.723 56.400 -0.061 0.000 0.889 551 E CB 1.057 30.743 29.700 -0.023 0.000 0.984 551 E HN 0.725 nan 8.360 nan 0.000 0.425 552 S N 1.068 116.740 115.700 -0.047 0.000 2.727 552 S HA 0.299 4.769 4.470 -0.000 0.000 0.278 552 S C -0.612 173.965 174.600 -0.038 0.000 1.186 552 S CA -0.767 57.460 58.200 0.046 0.000 0.836 552 S CB 0.098 63.288 63.200 -0.017 0.000 1.186 552 S HN 0.427 nan 8.310 nan 0.000 0.499 553 Y N 0.487 120.943 120.300 0.261 0.000 2.466 553 Y HA 0.369 4.919 4.550 -0.000 0.000 0.272 553 Y C 0.862 176.833 175.900 0.117 0.000 1.169 553 Y CA -0.375 57.824 58.100 0.165 0.000 1.285 553 Y CB -0.023 38.542 38.460 0.174 0.000 1.078 553 Y HN 0.415 nan 8.280 nan 0.000 0.523 554 V N 2.037 122.077 119.914 0.210 0.000 2.644 554 V HA -0.126 3.994 4.120 -0.000 0.000 0.305 554 V C 1.173 177.320 176.094 0.088 0.000 1.053 554 V CA 0.336 62.719 62.300 0.139 0.000 1.186 554 V CB 0.779 32.647 31.823 0.075 0.000 0.895 554 V HN 0.269 nan 8.190 nan 0.000 0.490 555 K N 3.097 123.535 120.400 0.064 0.000 2.323 555 K HA 0.272 4.592 4.320 -0.000 0.000 0.197 555 K C 0.886 177.491 176.600 0.010 0.000 1.043 555 K CA 0.658 56.961 56.287 0.026 0.000 0.997 555 K CB 0.150 32.645 32.500 -0.008 0.000 0.807 555 K HN 0.759 nan 8.250 nan 0.000 0.497 556 A N 0.000 122.829 122.820 0.015 0.000 2.254 556 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 556 A CA 0.000 52.043 52.037 0.010 0.000 0.836 556 A CB 0.000 19.012 19.000 0.020 0.000 0.831 556 A HN 0.000 nan 8.150 nan 0.000 0.486