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 1iec_1_B DATA FIRST_RESID 304 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL XXXXXXXXXX DATA SEQUENCE XVALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLXL SSXXXXXXXX XXXXXXXXXX DATA SEQUENCE XFKAVALCSV 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 53.982 54.000 -0.030 0.000 0.868 304 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 305 E N 1.662 121.847 120.200 -0.026 0.000 2.047 305 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 305 E C 1.779 178.361 176.600 -0.030 0.000 0.987 305 E CA 1.305 57.690 56.400 -0.025 0.000 0.799 305 E CB -0.180 29.508 29.700 -0.020 0.000 0.752 305 E HN 0.521 nan 8.360 nan 0.000 0.449 306 Q N 0.213 119.993 119.800 -0.033 0.000 2.119 306 Q HA -0.178 4.162 4.340 -0.000 0.000 0.201 306 Q C 2.235 178.205 176.000 -0.050 0.000 0.972 306 Q CA 1.383 57.162 55.803 -0.040 0.000 0.847 306 Q CB -0.055 28.659 28.738 -0.040 0.000 0.903 306 Q HN 0.295 nan 8.270 nan 0.000 0.433 307 Q N -0.331 119.439 119.800 -0.050 0.000 2.135 307 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 307 Q C 2.092 178.056 176.000 -0.060 0.000 0.981 307 Q CA 1.603 57.370 55.803 -0.060 0.000 0.856 307 Q CB -0.097 28.608 28.738 -0.055 0.000 0.902 307 Q HN 0.332 nan 8.270 nan 0.000 0.425 308 S N -0.342 115.330 115.700 -0.047 0.000 2.368 308 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 308 S C 1.821 176.395 174.600 -0.043 0.000 1.029 308 S CA 1.182 59.358 58.200 -0.041 0.000 0.988 308 S CB -0.048 63.134 63.200 -0.029 0.000 0.838 308 S HN 0.428 nan 8.310 nan 0.000 0.462 309 Q N 0.424 120.199 119.800 -0.043 0.000 2.084 309 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 309 Q C 2.560 178.524 176.000 -0.060 0.000 0.978 309 Q CA 1.379 57.156 55.803 -0.043 0.000 0.844 309 Q CB -0.471 28.241 28.738 -0.042 0.000 0.898 309 Q HN 0.700 nan 8.270 nan 0.000 0.426 310 A N 0.615 123.390 122.820 -0.074 0.000 1.917 310 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 310 A C 2.038 179.560 177.584 -0.103 0.000 1.182 310 A CA 1.529 53.507 52.037 -0.098 0.000 0.633 310 A CB -0.489 18.445 19.000 -0.110 0.000 0.819 310 A HN 0.236 nan 8.150 nan 0.000 0.448 311 V N -0.095 119.764 119.914 -0.090 0.000 3.563 311 V HA 0.309 4.429 4.120 -0.000 0.000 0.299 311 V C 1.213 177.269 176.094 -0.062 0.000 1.290 311 V CA 0.046 62.292 62.300 -0.089 0.000 1.201 311 V CB -1.669 30.103 31.823 -0.085 0.000 1.045 311 V HN 0.628 nan 8.190 nan 0.000 0.425 312 A N 0.999 123.788 122.820 -0.052 0.000 2.296 312 A HA 0.579 4.899 4.320 -0.000 0.000 0.264 312 A C -2.230 175.331 177.584 -0.038 0.000 1.097 312 A CA -1.189 50.830 52.037 -0.030 0.000 0.811 312 A CB -0.247 18.744 19.000 -0.015 0.000 1.072 312 A HN 0.288 nan 8.150 nan 0.000 0.495 313 P HA 0.257 nan 4.420 nan 0.000 0.267 313 P C -1.004 176.231 177.300 -0.108 0.000 1.200 313 P CA 0.105 63.142 63.100 -0.105 0.000 0.772 313 P CB 0.514 32.127 31.700 -0.144 0.000 0.855 314 V N 4.107 123.926 119.914 -0.157 0.000 2.487 314 V HA 0.312 4.432 4.120 -0.000 0.000 0.298 314 V C -0.544 175.462 176.094 -0.146 0.000 1.028 314 V CA -0.490 61.787 62.300 -0.039 0.000 0.860 314 V CB 0.874 32.729 31.823 0.054 0.000 0.991 314 V HN 0.395 nan 8.190 nan 0.000 0.427 315 Y N 3.001 123.334 120.300 0.054 0.000 2.352 315 Y HA 0.691 5.241 4.550 -0.000 0.000 0.326 315 Y C 0.195 176.110 175.900 0.025 0.000 1.166 315 Y CA -0.519 57.574 58.100 -0.011 0.000 1.182 315 Y CB 1.940 40.348 38.460 -0.088 0.000 1.216 315 Y HN 0.413 nan 8.280 nan 0.000 0.474 316 V N 1.985 121.921 119.914 0.037 0.000 2.760 316 V HA 0.936 5.056 4.120 -0.000 0.000 0.309 316 V C -0.617 175.367 176.094 -0.182 0.000 1.077 316 V CA -0.217 61.973 62.300 -0.184 0.000 0.910 316 V CB 1.646 33.239 31.823 -0.383 0.000 1.008 316 V HN 0.872 nan 8.190 nan 0.000 0.424 317 G N 2.990 111.683 108.800 -0.179 0.000 2.619 317 G HA2 0.913 4.873 3.960 -0.000 0.000 0.296 317 G HA3 0.913 4.873 3.960 -0.000 0.000 0.296 317 G C -0.388 174.265 174.900 -0.411 0.000 1.334 317 G CA -0.286 44.638 45.100 -0.295 0.000 0.934 317 G HN 1.682 nan 8.290 nan 0.000 0.476 318 G N -1.123 106.937 108.800 -1.233 0.000 2.339 318 G HA2 0.458 4.418 3.960 -0.000 0.000 0.302 318 G HA3 0.458 4.418 3.960 -0.000 0.000 0.302 318 G C -1.368 172.813 174.900 -1.199 0.000 1.425 318 G CA -1.013 43.512 45.100 -0.959 0.000 0.899 318 G HN 0.549 nan 8.290 nan 0.000 0.619 319 F N 0.261 119.930 119.950 -0.468 0.000 2.429 319 F HA 0.447 4.974 4.527 -0.000 0.000 0.348 319 F C 1.787 177.458 175.800 -0.215 0.000 1.109 319 F CA -0.416 57.415 58.000 -0.282 0.000 1.232 319 F CB 1.244 40.204 39.000 -0.067 0.000 1.157 319 F HN 0.246 nan 8.300 nan 0.000 0.564 320 L N 2.186 123.387 121.223 -0.038 0.000 2.477 320 L HA 0.396 4.736 4.340 -0.000 0.000 0.220 320 L C 0.504 177.407 176.870 0.055 0.000 1.106 320 L CA 0.147 54.975 54.840 -0.019 0.000 0.851 320 L CB -0.147 41.872 42.059 -0.066 0.000 0.994 320 L HN 0.689 nan 8.230 nan 0.000 0.462 321 A N -0.059 122.800 122.820 0.065 0.000 2.582 321 A HA 0.598 4.918 4.320 -0.000 0.000 0.297 321 A C -1.071 176.464 177.584 -0.083 0.000 1.059 321 A CA -0.643 51.411 52.037 0.029 0.000 0.705 321 A CB 1.326 20.361 19.000 0.059 0.000 1.279 321 A HN -0.027 nan 8.150 nan 0.000 0.404 322 R N 2.074 122.516 120.500 -0.097 0.000 2.288 322 R HA 0.294 4.634 4.340 -0.000 0.000 0.326 322 R C -0.417 175.837 176.300 -0.076 0.000 0.959 322 R CA -0.430 55.551 56.100 -0.198 0.000 0.834 322 R CB 0.612 30.817 30.300 -0.159 0.000 1.157 322 R HN 0.816 nan 8.270 nan 0.000 0.470 323 Y N 1.104 121.420 120.300 0.027 0.000 2.465 323 Y HA -0.196 4.354 4.550 -0.000 0.000 0.289 323 Y C 1.710 177.616 175.900 0.011 0.000 1.150 323 Y CA 0.969 59.085 58.100 0.027 0.000 1.293 323 Y CB -0.184 38.296 38.460 0.033 0.000 0.977 323 Y HN 0.528 nan 8.280 nan 0.000 0.556 324 D N -1.116 119.350 120.400 0.110 0.000 2.340 324 D HA -0.038 4.602 4.640 -0.000 0.000 0.220 324 D C 0.087 176.424 176.300 0.061 0.000 1.039 324 D CA 0.236 54.277 54.000 0.068 0.000 0.866 324 D CB 0.045 40.858 40.800 0.022 0.000 0.913 324 D HN 0.243 nan 8.370 nan 0.000 0.523 325 Q N 0.944 120.785 119.800 0.067 0.000 2.325 325 Q HA 0.274 4.614 4.340 -0.000 0.000 0.262 325 Q C -0.817 175.225 176.000 0.070 0.000 0.968 325 Q CA -0.288 55.558 55.803 0.072 0.000 0.877 325 Q CB 2.228 31.012 28.738 0.077 0.000 1.253 325 Q HN -0.017 nan 8.270 nan 0.000 0.448 326 S N 4.645 120.378 115.700 0.055 0.000 2.410 326 S HA 0.468 4.938 4.470 -0.000 0.000 0.304 326 S C -1.977 172.643 174.600 0.034 0.000 1.095 326 S CA -1.065 57.162 58.200 0.045 0.000 1.089 326 S CB 0.370 63.591 63.200 0.034 0.000 0.968 326 S HN 0.330 nan 8.310 nan 0.000 0.480 327 P HA 0.394 nan 4.420 nan 0.000 0.282 327 P C -0.102 177.210 177.300 0.021 0.000 1.249 327 P CA -0.441 62.676 63.100 0.030 0.000 0.806 327 P CB 0.938 32.664 31.700 0.043 0.000 0.984 328 D N 0.342 120.749 120.400 0.012 0.000 2.178 328 D HA -0.064 4.576 4.640 -0.000 0.000 0.202 328 D C 0.208 176.517 176.300 0.015 0.000 0.974 328 D CA 1.241 55.246 54.000 0.009 0.000 0.841 328 D CB 0.332 41.133 40.800 0.002 0.000 0.953 328 D HN 0.553 nan 8.370 nan 0.000 0.478 329 E N -0.087 120.125 120.200 0.020 0.000 2.200 329 E HA 0.429 4.779 4.350 -0.000 0.000 0.283 329 E C 0.531 177.149 176.600 0.029 0.000 1.015 329 E CA -0.424 55.990 56.400 0.023 0.000 0.819 329 E CB 1.840 31.555 29.700 0.025 0.000 1.081 329 E HN -0.055 nan 8.360 nan 0.000 0.397 330 A N 3.944 126.781 122.820 0.027 0.000 1.972 330 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 330 A C 1.917 179.525 177.584 0.040 0.000 1.169 330 A CA 1.653 53.709 52.037 0.031 0.000 0.635 330 A CB -0.515 18.500 19.000 0.024 0.000 0.810 330 A HN 0.815 nan 8.150 nan 0.000 0.446 331 E N 0.040 120.264 120.200 0.039 0.000 2.333 331 E HA -0.098 4.252 4.350 -0.000 0.000 0.198 331 E C 1.321 177.959 176.600 0.063 0.000 1.007 331 E CA 0.963 57.391 56.400 0.047 0.000 0.845 331 E CB -0.366 29.355 29.700 0.035 0.000 0.766 331 E HN 0.607 nan 8.360 nan 0.000 0.507 332 L N 0.986 122.246 121.223 0.061 0.000 2.592 332 L HA 0.230 4.570 4.340 -0.000 0.000 0.227 332 L C 0.669 177.592 176.870 0.088 0.000 1.127 332 L CA -0.346 54.539 54.840 0.076 0.000 0.884 332 L CB 0.034 42.133 42.059 0.065 0.000 1.065 332 L HN 0.139 nan 8.230 nan 0.000 0.457 333 L N 1.513 122.783 121.223 0.078 0.000 2.455 333 L HA 0.065 4.405 4.340 -0.000 0.000 0.272 333 L C -0.376 176.552 176.870 0.097 0.000 1.174 333 L CA 0.149 55.036 54.840 0.078 0.000 0.869 333 L CB 0.904 42.994 42.059 0.052 0.000 1.130 333 L HN 0.046 nan 8.230 nan 0.000 0.474 334 L N 6.642 127.935 121.223 0.116 0.000 2.492 334 L HA 0.469 4.809 4.340 -0.000 0.000 0.259 334 L C -2.426 174.539 176.870 0.159 0.000 1.229 334 L CA -1.095 53.827 54.840 0.138 0.000 0.903 334 L CB 0.970 43.158 42.059 0.216 0.000 1.114 334 L HN 0.274 nan 8.230 nan 0.000 0.494 335 P HA 0.238 nan 4.420 nan 0.000 0.272 335 P C 0.535 177.730 177.300 -0.174 0.000 1.223 335 P CA -0.274 62.791 63.100 -0.058 0.000 0.784 335 P CB 0.753 32.388 31.700 -0.109 0.000 0.923 336 R N 2.256 122.441 120.500 -0.526 0.000 2.091 336 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 336 R C 1.481 177.603 176.300 -0.296 0.000 1.136 336 R CA 2.202 57.857 56.100 -0.742 0.000 0.959 336 R CB -0.489 29.220 30.300 -0.985 0.000 0.856 336 R HN 0.615 nan 8.270 nan 0.000 0.437 337 D N -0.384 119.869 120.400 -0.246 0.000 2.144 337 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 337 D C 1.873 178.046 176.300 -0.213 0.000 0.978 337 D CA 1.091 54.983 54.000 -0.181 0.000 0.833 337 D CB -0.421 40.277 40.800 -0.170 0.000 0.961 337 D HN 0.210 nan 8.370 nan 0.000 0.470 338 V N 1.095 120.820 119.914 -0.315 0.000 2.307 338 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 338 V C 2.972 178.702 176.094 -0.607 0.000 1.045 338 V CA 1.130 63.062 62.300 -0.613 0.000 1.024 338 V CB -0.371 31.021 31.823 -0.718 0.000 0.651 338 V HN 0.095 nan 8.190 nan 0.000 0.449 339 V N 0.152 119.942 119.914 -0.207 0.000 2.261 339 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 339 V C 2.442 178.654 176.094 0.196 0.000 1.047 339 V CA 2.256 64.646 62.300 0.150 0.000 1.015 339 V CB -0.702 31.329 31.823 0.346 0.000 0.642 339 V HN 0.633 nan 8.190 nan 0.000 0.446 340 E N -0.828 119.434 120.200 0.102 0.000 2.153 340 E HA -0.265 4.085 4.350 -0.000 0.000 0.194 340 E C 2.098 178.769 176.600 0.119 0.000 0.988 340 E CA 1.448 57.917 56.400 0.115 0.000 0.811 340 E CB -0.230 29.505 29.700 0.059 0.000 0.746 340 E HN 0.758 nan 8.360 nan 0.000 0.466 341 H N 0.105 119.151 119.070 -0.040 0.000 2.276 341 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 341 H C 1.540 176.956 175.328 0.145 0.000 1.073 341 H CA 1.685 57.725 56.048 -0.014 0.000 1.311 341 H CB -0.163 29.515 29.762 -0.141 0.000 1.379 341 H HN 0.160 nan 8.280 nan 0.000 0.494 342 W N 0.219 121.492 121.300 -0.043 0.000 2.392 342 W HA -0.004 4.656 4.660 -0.000 0.000 0.279 342 W C 0.888 177.432 176.519 0.042 0.000 1.225 342 W CA 0.014 57.272 57.345 -0.145 0.000 1.233 342 W CB -1.174 28.071 29.460 -0.359 0.000 1.122 342 W HN 0.169 nan 8.180 nan 0.000 0.561 356 A N 2.141 124.982 122.820 0.035 0.000 2.520 356 A HA 0.538 4.858 4.320 -0.000 0.000 0.245 356 A C 0.037 177.661 177.584 0.067 0.000 1.072 356 A CA 0.183 52.260 52.037 0.067 0.000 0.761 356 A CB -0.136 18.920 19.000 0.093 0.000 1.004 356 A HN 0.607 nan 8.150 nan 0.000 0.499 357 L N 4.661 125.922 121.223 0.064 0.000 2.461 357 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 357 L C -1.602 175.302 176.870 0.057 0.000 1.197 357 L CA -1.411 53.458 54.840 0.049 0.000 0.836 357 L CB 0.526 42.599 42.059 0.023 0.000 1.105 357 L HN 0.557 nan 8.230 nan 0.000 0.477 358 P HA 0.150 nan 4.420 nan 0.000 0.277 358 P C -1.076 176.221 177.300 -0.005 0.000 1.240 358 P CA -0.553 62.567 63.100 0.032 0.000 0.798 358 P CB 1.583 33.294 31.700 0.018 0.000 0.979 359 L N 3.380 124.585 121.223 -0.031 0.000 2.313 359 L HA 0.441 4.781 4.340 -0.000 0.000 0.283 359 L C -0.015 176.783 176.870 -0.120 0.000 1.013 359 L CA -0.112 54.675 54.840 -0.087 0.000 0.816 359 L CB 0.557 42.547 42.059 -0.114 0.000 1.236 359 L HN 0.514 nan 8.230 nan 0.000 0.419 360 N N 4.007 122.619 118.700 -0.148 0.000 2.629 360 N HA 0.533 5.273 4.740 -0.000 0.000 0.279 360 N C -1.206 174.146 175.510 -0.263 0.000 1.344 360 N CA -0.748 52.194 53.050 -0.180 0.000 0.789 360 N CB 1.071 39.491 38.487 -0.112 0.000 1.508 360 N HN 0.374 nan 8.380 nan 0.000 0.516 361 I N 0.720 121.128 120.570 -0.269 0.000 2.307 361 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 361 I C 0.466 176.455 176.117 -0.213 0.000 1.021 361 I CA -0.215 60.886 61.300 -0.332 0.000 1.224 361 I CB 0.030 37.813 38.000 -0.361 0.000 1.376 361 I HN 0.832 nan 8.210 nan 0.000 0.470 362 N N 6.111 124.659 118.700 -0.253 0.000 2.727 362 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 362 N C 0.103 175.540 175.510 -0.120 0.000 1.048 362 N CA 0.350 53.285 53.050 -0.190 0.000 0.714 362 N CB -0.562 37.924 38.487 -0.003 0.000 0.959 362 N HN 0.824 nan 8.380 nan 0.000 0.544 363 H N -2.602 116.457 119.070 -0.019 0.000 2.992 363 H HA -0.184 4.372 4.556 -0.000 0.000 0.266 363 H C -0.349 174.968 175.328 -0.018 0.000 1.200 363 H CA 1.430 57.471 56.048 -0.013 0.000 1.135 363 H CB -1.550 28.215 29.762 0.005 0.000 1.282 363 H HN 0.513 nan 8.280 nan 0.000 0.351 364 D N 1.170 121.585 120.400 0.025 0.000 2.359 364 D HA 0.153 4.793 4.640 -0.000 0.000 0.230 364 D C 0.784 177.066 176.300 -0.030 0.000 1.118 364 D CA -0.363 53.639 54.000 0.004 0.000 0.844 364 D CB 0.586 41.379 40.800 -0.012 0.000 1.059 364 D HN 0.035 nan 8.370 nan 0.000 0.493 365 D N 1.306 121.695 120.400 -0.018 0.000 2.271 365 D HA -0.161 4.479 4.640 -0.000 0.000 0.207 365 D C 1.713 177.971 176.300 -0.071 0.000 0.983 365 D CA 1.519 55.499 54.000 -0.033 0.000 0.878 365 D CB 0.148 40.935 40.800 -0.021 0.000 0.920 365 D HN 0.547 nan 8.370 nan 0.000 0.479 366 T N -3.108 111.386 114.554 -0.100 0.000 3.129 366 T HA 0.367 4.717 4.350 -0.000 0.000 0.251 366 T C 0.950 175.462 174.700 -0.313 0.000 1.117 366 T CA 0.136 62.133 62.100 -0.171 0.000 1.034 366 T CB 0.340 69.115 68.868 -0.155 0.000 0.968 366 T HN 0.044 nan 8.240 nan 0.000 0.526 367 A N 1.090 123.775 122.820 -0.225 0.000 2.956 367 A HA 0.650 4.970 4.320 -0.000 0.000 0.294 367 A C 0.037 177.599 177.584 -0.037 0.000 0.993 367 A CA -0.526 51.379 52.037 -0.221 0.000 1.032 367 A CB 0.177 19.127 19.000 -0.083 0.000 1.129 367 A HN 0.344 nan 8.150 nan 0.000 0.505 368 V N 1.416 121.316 119.914 -0.024 0.000 2.470 368 V HA 0.129 4.249 4.120 -0.000 0.000 0.276 368 V C 1.405 177.526 176.094 0.045 0.000 1.040 368 V CA 0.718 63.011 62.300 -0.011 0.000 1.008 368 V CB 1.201 33.021 31.823 -0.005 0.000 0.990 368 V HN 0.713 nan 8.190 nan 0.000 0.477 369 V N 1.969 121.806 119.914 -0.128 0.000 3.528 369 V HA 0.812 4.932 4.120 -0.000 0.000 0.294 369 V C 0.652 176.683 176.094 -0.106 0.000 1.404 369 V CA 0.922 63.078 62.300 -0.240 0.000 1.065 369 V CB -0.059 31.287 31.823 -0.795 0.000 0.904 369 V HN 1.024 nan 8.190 nan 0.000 0.435 370 G N 0.253 109.020 108.800 -0.054 0.000 2.441 370 G HA2 0.434 4.394 3.960 -0.000 0.000 0.225 370 G HA3 0.434 4.394 3.960 -0.000 0.000 0.225 370 G C -1.208 173.727 174.900 0.059 0.000 1.200 370 G CA -0.039 45.063 45.100 0.003 0.000 0.947 370 G HN 1.048 nan 8.290 nan 0.000 0.484 371 H N -1.528 117.511 119.070 -0.052 0.000 3.008 371 H HA 0.701 5.257 4.556 -0.000 0.000 0.354 371 H C -1.340 173.968 175.328 -0.033 0.000 1.252 371 H CA -0.750 55.277 56.048 -0.035 0.000 1.117 371 H CB 1.195 30.950 29.762 -0.012 0.000 1.857 371 H HN 0.555 nan 8.280 nan 0.000 0.547 372 V N 1.144 121.061 119.914 0.004 0.000 2.530 372 V HA 0.356 4.476 4.120 -0.000 0.000 0.282 372 V C 1.173 177.325 176.094 0.097 0.000 1.048 372 V CA 0.424 62.700 62.300 -0.041 0.000 0.997 372 V CB 0.713 32.517 31.823 -0.031 0.000 0.987 372 V HN 0.986 nan 8.190 nan 0.000 0.477 373 A N 3.630 126.482 122.820 0.055 0.000 2.288 373 A HA 0.810 5.130 4.320 -0.000 0.000 0.216 373 A C 0.775 178.490 177.584 0.219 0.000 1.199 373 A CA 0.645 52.813 52.037 0.218 0.000 0.891 373 A CB 0.292 19.440 19.000 0.247 0.000 0.923 373 A HN 1.309 nan 8.150 nan 0.000 0.500 374 A N -1.026 121.876 122.820 0.136 0.000 2.582 374 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 374 A C -1.213 176.396 177.584 0.040 0.000 1.059 374 A CA -0.175 51.941 52.037 0.132 0.000 0.705 374 A CB 0.733 19.888 19.000 0.258 0.000 1.279 374 A HN 0.412 nan 8.150 nan 0.000 0.404 375 M N 1.414 121.027 119.600 0.022 0.000 2.271 375 M HA 0.635 5.115 4.480 -0.000 0.000 0.285 375 M C -1.103 175.206 176.300 0.015 0.000 1.059 375 M CA 0.039 55.316 55.300 -0.038 0.000 0.940 375 M CB 2.130 34.659 32.600 -0.118 0.000 1.636 375 M HN 0.825 nan 8.290 nan 0.000 0.460 376 Q N 1.841 121.660 119.800 0.032 0.000 2.289 376 Q HA 0.577 4.917 4.340 -0.000 0.000 0.270 376 Q C -1.580 174.469 176.000 0.080 0.000 1.038 376 Q CA -0.406 55.430 55.803 0.056 0.000 0.812 376 Q CB 2.406 31.169 28.738 0.041 0.000 1.300 376 Q HN 0.655 nan 8.270 nan 0.000 0.427 377 S N 3.175 118.947 115.700 0.122 0.000 2.430 377 S HA 0.624 5.093 4.470 -0.000 0.000 0.289 377 S C -0.299 174.412 174.600 0.186 0.000 1.143 377 S CA -0.323 58.000 58.200 0.204 0.000 1.067 377 S CB -0.168 63.181 63.200 0.248 0.000 0.964 377 S HN 0.531 nan 8.310 nan 0.000 0.485 378 V N 3.889 123.930 119.914 0.212 0.000 3.204 378 V HA 0.635 4.755 4.120 -0.000 0.000 0.316 378 V C 1.574 177.819 176.094 0.252 0.000 1.160 378 V CA -1.025 61.380 62.300 0.175 0.000 1.044 378 V CB 1.051 32.937 31.823 0.105 0.000 1.136 378 V HN 0.872 nan 8.190 nan 0.000 0.455 379 R N -0.275 120.333 120.500 0.181 0.000 2.134 379 R HA -0.188 4.152 4.340 -0.000 0.000 0.248 379 R C 1.347 177.788 176.300 0.234 0.000 1.143 379 R CA 2.690 58.897 56.100 0.178 0.000 0.957 379 R CB -0.256 30.107 30.300 0.105 0.000 0.867 379 R HN 0.925 nan 8.270 nan 0.000 0.441 380 D N -1.032 119.474 120.400 0.176 0.000 2.339 380 D HA 0.180 4.820 4.640 -0.000 0.000 0.217 380 D C 0.636 176.862 176.300 -0.124 0.000 1.050 380 D CA 0.952 54.982 54.000 0.049 0.000 0.856 380 D CB 1.125 41.861 40.800 -0.105 0.000 0.922 380 D HN 0.497 nan 8.370 nan 0.000 0.518 381 G N 0.463 109.162 108.800 -0.168 0.000 2.352 381 G HA2 0.152 4.112 3.960 -0.000 0.000 0.283 381 G HA3 0.152 4.112 3.960 -0.000 0.000 0.283 381 G C -2.062 172.651 174.900 -0.312 0.000 1.308 381 G CA -0.994 43.580 45.100 -0.877 0.000 0.892 381 G HN 0.075 nan 8.290 nan 0.000 0.504 382 L N 0.650 121.734 121.223 -0.233 0.000 2.260 382 L HA 0.845 5.185 4.340 -0.000 0.000 0.289 382 L C -0.841 176.013 176.870 -0.026 0.000 1.057 382 L CA -0.906 53.932 54.840 -0.004 0.000 0.811 382 L CB 0.566 42.646 42.059 0.035 0.000 1.184 382 L HN 0.545 nan 8.230 nan 0.000 0.429 383 F N 5.971 125.731 119.950 -0.316 0.000 2.480 383 F HA 0.662 5.189 4.527 -0.000 0.000 0.329 383 F C -0.139 175.428 175.800 -0.388 0.000 1.091 383 F CA -0.475 57.154 58.000 -0.617 0.000 0.972 383 F CB 1.267 39.691 39.000 -0.960 0.000 1.150 383 F HN 0.797 nan 8.300 nan 0.000 0.467 384 C N 7.646 126.404 119.300 -0.903 0.000 2.994 384 C HA 0.832 5.292 4.460 -0.000 0.000 0.304 384 C C -2.195 172.475 174.990 -0.533 0.000 1.273 384 C CA -0.866 57.860 59.018 -0.487 0.000 1.537 384 C CB 1.402 28.919 27.740 -0.371 0.000 2.001 384 C HN 0.925 nan 8.230 nan 0.000 0.471 385 L N 3.179 124.279 121.223 -0.204 0.000 2.410 385 L HA 0.856 5.196 4.340 -0.000 0.000 0.270 385 L C 0.028 176.835 176.870 -0.105 0.000 0.983 385 L CA 0.455 55.221 54.840 -0.123 0.000 0.822 385 L CB 1.278 43.351 42.059 0.025 0.000 1.285 385 L HN 1.249 nan 8.230 nan 0.000 0.409 386 G N 2.536 111.257 108.800 -0.132 0.000 2.730 386 G HA2 0.593 4.553 3.960 -0.000 0.000 0.289 386 G HA3 0.593 4.553 3.960 -0.000 0.000 0.289 386 G C -1.741 173.018 174.900 -0.236 0.000 1.341 386 G CA -0.426 44.559 45.100 -0.192 0.000 0.932 386 G HN 0.683 nan 8.290 nan 0.000 0.481 387 C N 0.852 119.885 119.300 -0.445 0.000 2.432 387 C HA 0.608 5.067 4.460 -0.000 0.000 0.334 387 C C -0.312 174.451 174.990 -0.379 0.000 1.155 387 C CA -0.459 58.219 59.018 -0.567 0.000 1.335 387 C CB 0.195 27.508 27.740 -0.712 0.000 1.964 387 C HN 0.546 nan 8.230 nan 0.000 0.444 388 V N 7.002 126.769 119.914 -0.245 0.000 2.389 388 V HA 0.303 4.423 4.120 -0.000 0.000 0.264 388 V C 1.354 177.399 176.094 -0.082 0.000 1.049 388 V CA 0.749 62.998 62.300 -0.084 0.000 0.932 388 V CB 0.924 32.790 31.823 0.072 0.000 1.011 388 V HN 1.030 nan 8.190 nan 0.000 0.475 389 T N -0.100 114.433 114.554 -0.035 0.000 2.964 389 T HA 0.068 4.418 4.350 -0.000 0.000 0.249 389 T C 1.117 175.832 174.700 0.025 0.000 1.000 389 T CA 0.462 62.558 62.100 -0.006 0.000 0.992 389 T CB 0.202 69.091 68.868 0.035 0.000 1.087 389 T HN 0.519 nan 8.240 nan 0.000 0.489 390 S N 3.527 119.253 115.700 0.044 0.000 2.629 390 S HA 0.111 4.581 4.470 -0.000 0.000 0.302 390 S C -1.476 173.142 174.600 0.031 0.000 1.244 390 S CA -0.939 57.293 58.200 0.054 0.000 1.098 390 S CB 0.610 63.839 63.200 0.047 0.000 0.858 390 S HN 0.132 nan 8.310 nan 0.000 0.502 391 P HA -0.061 nan 4.420 nan 0.000 0.216 391 P C 1.358 178.637 177.300 -0.036 0.000 1.153 391 P CA 1.095 64.189 63.100 -0.011 0.000 0.848 391 P CB 0.140 31.843 31.700 0.005 0.000 0.787 392 R N -1.558 118.941 120.500 -0.002 0.000 2.070 392 R HA -0.131 4.209 4.340 -0.000 0.000 0.233 392 R C 2.286 178.495 176.300 -0.153 0.000 1.137 392 R CA 1.423 57.519 56.100 -0.007 0.000 0.945 392 R CB -1.312 29.079 30.300 0.151 0.000 0.845 392 R HN 0.179 nan 8.270 nan 0.000 0.430 393 F N 1.559 121.185 119.950 -0.540 0.000 2.095 393 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 393 F C 1.864 177.435 175.800 -0.383 0.000 1.104 393 F CA 1.319 58.847 58.000 -0.786 0.000 1.232 393 F CB -0.230 38.161 39.000 -1.014 0.000 0.987 393 F HN -0.106 nan 8.300 nan 0.000 0.475 394 L N 0.621 121.629 121.223 -0.359 0.000 2.083 394 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 394 L C 2.427 179.097 176.870 -0.334 0.000 1.083 394 L CA 1.973 56.591 54.840 -0.370 0.000 0.752 394 L CB -1.560 40.398 42.059 -0.169 0.000 0.899 394 L HN 0.268 nan 8.230 nan 0.000 0.433 395 E N -0.218 119.835 120.200 -0.244 0.000 2.072 395 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 395 E C 2.160 178.608 176.600 -0.254 0.000 0.985 395 E CA 1.049 57.328 56.400 -0.202 0.000 0.801 395 E CB -0.093 29.531 29.700 -0.127 0.000 0.750 395 E HN 0.261 nan 8.360 nan 0.000 0.452 396 I N 0.429 120.824 120.570 -0.292 0.000 2.127 396 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 396 I C 2.384 178.245 176.117 -0.427 0.000 1.075 396 I CA 0.911 62.030 61.300 -0.302 0.000 1.334 396 I CB -1.301 36.544 38.000 -0.258 0.000 1.040 396 I HN 0.087 nan 8.210 nan 0.000 0.405 397 V N 0.923 120.493 119.914 -0.573 0.000 2.332 397 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 397 V C 2.785 178.535 176.094 -0.573 0.000 1.055 397 V CA 1.885 63.782 62.300 -0.671 0.000 1.038 397 V CB -0.805 30.623 31.823 -0.659 0.000 0.651 397 V HN 0.404 nan 8.190 nan 0.000 0.450 398 R N -0.068 120.189 120.500 -0.405 0.000 2.073 398 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 398 R C 2.576 178.700 176.300 -0.294 0.000 1.134 398 R CA 1.706 57.624 56.100 -0.302 0.000 0.952 398 R CB -0.163 30.004 30.300 -0.222 0.000 0.850 398 R HN 0.459 nan 8.270 nan 0.000 0.433 399 R N -0.356 119.972 120.500 -0.288 0.000 2.092 399 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 399 R C 2.283 178.409 176.300 -0.291 0.000 1.119 399 R CA 1.313 57.268 56.100 -0.242 0.000 0.970 399 R CB -0.260 29.918 30.300 -0.203 0.000 0.864 399 R HN 0.238 nan 8.270 nan 0.000 0.440 400 A N 1.152 123.707 122.820 -0.441 0.000 1.929 400 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 400 A C 2.208 179.479 177.584 -0.520 0.000 1.176 400 A CA 1.606 53.324 52.037 -0.531 0.000 0.628 400 A CB -0.492 18.001 19.000 -0.846 0.000 0.816 400 A HN 0.415 nan 8.150 nan 0.000 0.444 401 S N 0.417 115.764 115.700 -0.588 0.000 2.419 401 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 401 S C 1.310 175.828 174.600 -0.137 0.000 1.016 401 S CA 1.389 59.419 58.200 -0.283 0.000 0.974 401 S CB -0.521 62.550 63.200 -0.215 0.000 0.786 401 S HN 0.685 nan 8.310 nan 0.000 0.492 402 E N 0.619 120.724 120.200 -0.159 0.000 2.502 402 E HA 0.090 4.440 4.350 -0.000 0.000 0.194 402 E C 0.483 177.036 176.600 -0.078 0.000 1.062 402 E CA 0.291 56.630 56.400 -0.102 0.000 0.867 402 E CB 0.101 29.738 29.700 -0.105 0.000 0.888 402 E HN 0.374 nan 8.360 nan 0.000 0.510 403 K N 0.929 121.278 120.400 -0.085 0.000 2.646 403 K HA 0.163 4.483 4.320 -0.000 0.000 0.206 403 K C -0.271 176.318 176.600 -0.018 0.000 1.069 403 K CA -0.048 56.207 56.287 -0.053 0.000 1.067 403 K CB 1.256 33.716 32.500 -0.067 0.000 0.807 403 K HN -0.121 nan 8.250 nan 0.000 0.482 404 S N 1.105 116.806 115.700 0.001 0.000 2.530 404 S HA 0.219 4.689 4.470 -0.000 0.000 0.322 404 S C 0.897 175.509 174.600 0.020 0.000 1.085 404 S CA -0.482 57.742 58.200 0.040 0.000 1.096 404 S CB 1.060 64.332 63.200 0.119 0.000 0.988 404 S HN 0.061 nan 8.310 nan 0.000 0.466 405 E N 3.338 123.545 120.200 0.011 0.000 2.077 405 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 405 E C 1.773 178.376 176.600 0.005 0.000 0.989 405 E CA 0.878 57.281 56.400 0.004 0.000 0.800 405 E CB -0.341 29.360 29.700 0.000 0.000 0.746 405 E HN 0.683 nan 8.360 nan 0.000 0.452 406 L N 0.943 122.168 121.223 0.004 0.000 2.012 406 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 406 L C 2.345 179.220 176.870 0.009 0.000 1.073 406 L CA 1.403 56.243 54.840 -0.001 0.000 0.748 406 L CB -0.478 41.570 42.059 -0.019 0.000 0.891 406 L HN -0.088 nan 8.230 nan 0.000 0.431 407 V N -1.289 118.637 119.914 0.021 0.000 2.515 407 V HA -0.223 3.897 4.120 -0.000 0.000 0.250 407 V C 2.558 178.660 176.094 0.013 0.000 1.058 407 V CA 1.672 63.986 62.300 0.024 0.000 1.064 407 V CB -0.566 31.281 31.823 0.040 0.000 0.675 407 V HN 0.475 nan 8.190 nan 0.000 0.461 408 S N -0.443 115.261 115.700 0.007 0.000 2.399 408 S HA -0.161 4.308 4.470 -0.000 0.000 0.231 408 S C 2.076 176.680 174.600 0.005 0.000 1.022 408 S CA 1.214 59.414 58.200 0.001 0.000 0.983 408 S CB -0.281 62.917 63.200 -0.003 0.000 0.803 408 S HN 0.545 nan 8.310 nan 0.000 0.480 409 R N 0.684 121.189 120.500 0.009 0.000 2.148 409 R HA 0.106 4.446 4.340 -0.000 0.000 0.227 409 R C 1.346 177.657 176.300 0.019 0.000 1.103 409 R CA 0.586 56.692 56.100 0.011 0.000 0.983 409 R CB -0.497 29.808 30.300 0.009 0.000 0.874 409 R HN 0.453 nan 8.270 nan 0.000 0.451 410 G N 1.217 110.035 108.800 0.029 0.000 2.795 410 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.664 410 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.664 410 G C -2.658 172.285 174.900 0.071 0.000 1.381 410 G CA -0.727 44.403 45.100 0.049 0.000 0.853 410 G HN 0.079 nan 8.290 nan 0.000 0.545 411 P HA 0.499 nan 4.420 nan 0.000 0.279 411 P C 0.679 178.000 177.300 0.033 0.000 1.276 411 P CA 0.181 63.347 63.100 0.110 0.000 0.801 411 P CB 0.863 32.685 31.700 0.204 0.000 1.127 412 V N -1.572 118.340 119.914 -0.003 0.000 2.540 412 V HA 0.031 4.151 4.120 -0.000 0.000 0.297 412 V C 1.930 178.011 176.094 -0.023 0.000 1.024 412 V CA 0.649 62.940 62.300 -0.015 0.000 1.105 412 V CB -0.829 30.979 31.823 -0.025 0.000 0.938 412 V HN 0.934 nan 8.190 nan 0.000 0.482 413 S N 5.600 121.294 115.700 -0.010 0.000 2.206 413 S HA -0.288 4.182 4.470 -0.000 0.000 0.454 413 S C 0.544 175.136 174.600 -0.013 0.000 1.033 413 S CA 2.971 61.165 58.200 -0.009 0.000 2.646 413 S CB -1.888 61.308 63.200 -0.007 0.000 1.946 413 S HN 1.039 nan 8.310 nan 0.000 0.522 414 P HA -0.048 nan 4.420 nan 0.000 0.217 414 P C 0.667 177.948 177.300 -0.032 0.000 1.148 414 P CA 1.008 64.098 63.100 -0.017 0.000 0.834 414 P CB -0.404 31.290 31.700 -0.009 0.000 0.783 415 L N 0.944 122.130 121.223 -0.063 0.000 2.426 415 L HA 0.094 4.434 4.340 -0.000 0.000 0.271 415 L C 1.275 178.144 176.870 -0.002 0.000 1.169 415 L CA -0.555 54.222 54.840 -0.104 0.000 0.836 415 L CB 0.191 42.057 42.059 -0.322 0.000 1.112 415 L HN 0.083 nan 8.230 nan 0.000 0.465 416 Q N 2.736 122.557 119.800 0.036 0.000 2.314 416 Q HA 0.350 4.690 4.340 -0.000 0.000 0.258 416 Q C -2.517 173.564 176.000 0.135 0.000 0.954 416 Q CA -1.904 53.933 55.803 0.057 0.000 0.890 416 Q CB 0.346 29.095 28.738 0.018 0.000 1.210 416 Q HN 0.289 nan 8.270 nan 0.000 0.410 417 P HA 0.009 nan 4.420 nan 0.000 0.269 417 P C -1.045 176.251 177.300 -0.006 0.000 1.209 417 P CA 0.271 63.413 63.100 0.071 0.000 0.776 417 P CB 0.472 32.188 31.700 0.027 0.000 0.876 418 D N 2.031 122.376 120.400 -0.092 0.000 2.411 418 D HA 0.056 4.696 4.640 -0.000 0.000 0.239 418 D C 0.632 176.808 176.300 -0.207 0.000 1.307 418 D CA -0.310 53.566 54.000 -0.207 0.000 0.930 418 D CB 0.491 41.048 40.800 -0.406 0.000 1.395 418 D HN 0.073 nan 8.370 nan 0.000 0.536 419 K N 0.219 120.542 120.400 -0.128 0.000 2.052 419 K HA -0.173 4.147 4.320 -0.000 0.000 0.215 419 K C 1.842 178.375 176.600 -0.112 0.000 1.053 419 K CA 1.623 57.849 56.287 -0.101 0.000 0.934 419 K CB 0.087 32.529 32.500 -0.098 0.000 0.717 419 K HN 0.201 nan 8.250 nan 0.000 0.450 420 V N 0.990 120.813 119.914 -0.151 0.000 2.295 420 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 420 V C 2.320 178.312 176.094 -0.169 0.000 1.049 420 V CA 1.584 63.788 62.300 -0.160 0.000 1.024 420 V CB -0.316 31.399 31.823 -0.180 0.000 0.648 420 V HN 0.128 nan 8.190 nan 0.000 0.447 421 V N -0.173 119.599 119.914 -0.237 0.000 2.332 421 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 421 V C 2.404 178.339 176.094 -0.266 0.000 1.055 421 V CA 2.176 64.302 62.300 -0.291 0.000 1.038 421 V CB -0.641 30.882 31.823 -0.501 0.000 0.651 421 V HN 0.629 nan 8.190 nan 0.000 0.450 422 E N -0.847 119.214 120.200 -0.231 0.000 2.072 422 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 422 E C 2.034 178.577 176.600 -0.094 0.000 0.985 422 E CA 1.376 57.715 56.400 -0.102 0.000 0.801 422 E CB -0.204 29.473 29.700 -0.039 0.000 0.750 422 E HN 0.622 nan 8.360 nan 0.000 0.452 423 F N 1.404 121.229 119.950 -0.208 0.000 2.134 423 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 423 F C 1.877 177.504 175.800 -0.288 0.000 1.097 423 F CA 1.183 59.050 58.000 -0.222 0.000 1.264 423 F CB -0.007 38.857 39.000 -0.226 0.000 1.001 423 F HN -0.080 nan 8.300 nan 0.000 0.479 424 L N -0.840 120.228 121.223 -0.260 0.000 2.093 424 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 424 L C 2.483 178.999 176.870 -0.590 0.000 1.085 424 L CA 1.360 55.906 54.840 -0.491 0.000 0.755 424 L CB -0.886 40.695 42.059 -0.797 0.000 0.904 424 L HN 0.055 nan 8.230 nan 0.000 0.435 425 S N -0.048 115.425 115.700 -0.380 0.000 2.383 425 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 425 S C 1.959 176.525 174.600 -0.056 0.000 1.026 425 S CA 1.206 59.409 58.200 0.005 0.000 0.981 425 S CB -0.408 62.881 63.200 0.148 0.000 0.818 425 S HN 0.609 nan 8.310 nan 0.000 0.472 426 G N 0.977 109.642 108.800 -0.226 0.000 2.395 426 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.214 426 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.214 426 G C 1.561 176.231 174.900 -0.383 0.000 1.177 426 G CA 0.779 45.721 45.100 -0.264 0.000 0.794 426 G HN 0.509 nan 8.290 nan 0.000 0.532 427 S N -0.151 115.129 115.700 -0.699 0.000 2.345 427 S HA 0.010 4.480 4.470 -0.000 0.000 0.220 427 S C 0.579 174.759 174.600 -0.701 0.000 1.031 427 S CA 0.696 58.348 58.200 -0.913 0.000 0.996 427 S CB -0.293 61.952 63.200 -1.591 0.000 0.882 427 S HN 0.442 nan 8.310 nan 0.000 0.445 428 Y N 0.514 120.772 120.300 -0.070 0.000 2.902 428 Y HA 0.590 5.140 4.550 -0.000 0.000 0.353 428 Y C 0.952 176.963 175.900 0.185 0.000 1.116 428 Y CA -0.681 57.461 58.100 0.070 0.000 1.222 428 Y CB 0.099 38.636 38.460 0.129 0.000 1.302 428 Y HN 0.195 nan 8.280 nan 0.000 0.590 429 A N 0.929 123.863 122.820 0.190 0.000 2.235 429 A HA 0.331 4.651 4.320 -0.000 0.000 0.208 429 A C 1.291 178.969 177.584 0.158 0.000 1.172 429 A CA 0.791 52.940 52.037 0.187 0.000 0.786 429 A CB -0.279 18.778 19.000 0.094 0.000 0.804 429 A HN 0.659 nan 8.150 nan 0.000 0.479 430 G N -1.540 107.352 108.800 0.153 0.000 2.600 430 G HA2 0.562 4.522 3.960 -0.000 0.000 0.303 430 G HA3 0.562 4.522 3.960 -0.000 0.000 0.303 430 G C -1.087 173.860 174.900 0.078 0.000 1.253 430 G CA -0.392 44.772 45.100 0.108 0.000 0.974 430 G HN 0.044 nan 8.290 nan 0.000 0.483 434 S N 2.488 118.314 115.700 0.209 0.000 2.525 434 S HA 0.895 5.365 4.470 -0.000 0.000 0.278 434 S C 0.176 174.848 174.600 0.120 0.000 1.234 434 S CA 0.114 58.383 58.200 0.115 0.000 1.058 434 S CB 1.425 64.681 63.200 0.093 0.000 0.983 434 S HN 1.101 nan 8.310 nan 0.000 0.495 456 K N 1.859 122.344 120.400 0.141 0.000 2.225 456 K HA 0.795 5.115 4.320 -0.000 0.000 0.204 456 K C 0.264 176.913 176.600 0.081 0.000 1.047 456 K CA 1.063 57.392 56.287 0.071 0.000 0.970 456 K CB 0.746 33.268 32.500 0.036 0.000 0.939 456 K HN 0.755 nan 8.250 nan 0.000 0.472 457 A N -0.053 122.826 122.820 0.098 0.000 2.540 457 A HA 0.527 4.847 4.320 -0.000 0.000 0.291 457 A C -1.777 175.845 177.584 0.064 0.000 1.083 457 A CA -0.708 51.369 52.037 0.067 0.000 0.650 457 A CB 1.655 20.689 19.000 0.058 0.000 1.292 457 A HN -0.070 nan 8.150 nan 0.000 0.435 458 V N 0.566 120.483 119.914 0.005 0.000 2.487 458 V HA 0.717 4.837 4.120 -0.000 0.000 0.298 458 V C 0.312 176.355 176.094 -0.086 0.000 1.028 458 V CA 0.011 62.292 62.300 -0.031 0.000 0.860 458 V CB 1.333 33.106 31.823 -0.083 0.000 0.991 458 V HN 1.602 nan 8.190 nan 0.000 0.427 459 A N 5.817 128.551 122.820 -0.143 0.000 2.317 459 A HA 0.857 5.177 4.320 -0.000 0.000 0.327 459 A C -0.695 176.757 177.584 -0.220 0.000 1.178 459 A CA -0.604 51.251 52.037 -0.303 0.000 0.817 459 A CB 0.792 19.298 19.000 -0.824 0.000 1.189 459 A HN 0.814 nan 8.150 nan 0.000 0.489 460 L N 2.325 123.427 121.223 -0.201 0.000 2.290 460 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 460 L C 0.144 176.963 176.870 -0.084 0.000 1.078 460 L CA -0.442 54.347 54.840 -0.085 0.000 0.815 460 L CB 0.393 42.404 42.059 -0.081 0.000 1.162 460 L HN 0.954 nan 8.230 nan 0.000 0.435 461 C N -0.071 119.276 119.300 0.079 0.000 3.259 461 C HA 0.523 4.983 4.460 -0.000 0.000 0.328 461 C C 1.652 176.787 174.990 0.242 0.000 1.425 461 C CA -0.160 58.945 59.018 0.145 0.000 1.465 461 C CB 1.402 29.176 27.740 0.057 0.000 1.890 461 C HN 0.852 nan 8.230 nan 0.000 0.450 462 S N 0.455 116.274 115.700 0.198 0.000 2.383 462 S HA 0.133 4.603 4.470 -0.000 0.000 0.227 462 S C 0.531 175.184 174.600 0.089 0.000 1.026 462 S CA 1.435 59.705 58.200 0.117 0.000 0.981 462 S CB -1.001 62.241 63.200 0.069 0.000 0.818 462 S HN 2.262 nan 8.310 nan 0.000 0.472 463 V N -2.343 117.628 119.914 0.095 0.000 2.882 463 V HA 0.813 4.933 4.120 -0.000 0.000 0.295 463 V C -0.020 176.129 176.094 0.092 0.000 1.273 463 V CA -0.709 61.642 62.300 0.085 0.000 0.949 463 V CB 0.936 32.799 31.823 0.066 0.000 1.071 463 V HN 0.337 nan 8.190 nan 0.000 0.432 464 G N 2.282 111.137 108.800 0.092 0.000 2.539 464 G HA2 0.459 4.419 3.960 -0.000 0.000 0.258 464 G HA3 0.459 4.419 3.960 -0.000 0.000 0.258 464 G C 0.375 175.330 174.900 0.091 0.000 1.202 464 G CA -0.637 44.521 45.100 0.097 0.000 0.851 464 G HN 0.897 nan 8.290 nan 0.000 0.556 465 R N -0.058 120.499 120.500 0.096 0.000 2.193 465 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 465 R C 0.889 177.231 176.300 0.069 0.000 1.055 465 R CA 0.401 56.547 56.100 0.077 0.000 0.995 465 R CB 0.125 30.471 30.300 0.077 0.000 0.893 465 R HN 0.385 nan 8.270 nan 0.000 0.459 466 R N 1.363 121.912 120.500 0.081 0.000 2.404 466 R HA 0.216 4.556 4.340 -0.000 0.000 0.291 466 R C 0.005 176.356 176.300 0.085 0.000 1.025 466 R CA -0.601 55.546 56.100 0.078 0.000 0.991 466 R CB 0.973 31.325 30.300 0.086 0.000 1.053 466 R HN -0.106 nan 8.270 nan 0.000 0.479 467 R N 0.497 121.049 120.500 0.087 0.000 2.539 467 R HA 0.150 4.490 4.340 -0.000 0.000 0.275 467 R C 0.914 177.295 176.300 0.135 0.000 1.077 467 R CA 0.543 56.722 56.100 0.132 0.000 1.097 467 R CB 0.934 31.324 30.300 0.151 0.000 1.018 467 R HN 1.018 nan 8.270 nan 0.000 0.483 468 G N 0.708 109.601 108.800 0.155 0.000 2.157 468 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.248 468 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.248 468 G C 0.518 175.495 174.900 0.128 0.000 0.979 468 G CA 0.670 45.824 45.100 0.089 0.000 0.650 468 G HN 0.638 nan 8.290 nan 0.000 0.529 469 T N -1.006 113.625 114.554 0.129 0.000 3.330 469 T HA 0.559 4.909 4.350 -0.000 0.000 0.249 469 T C 0.903 175.675 174.700 0.120 0.000 0.980 469 T CA 0.110 62.284 62.100 0.123 0.000 0.920 469 T CB 0.576 69.497 68.868 0.088 0.000 1.065 469 T HN 0.851 nan 8.240 nan 0.000 0.588 470 L N 2.668 123.987 121.223 0.159 0.000 2.578 470 L HA 0.426 4.766 4.340 -0.000 0.000 0.279 470 L C 0.367 177.323 176.870 0.143 0.000 1.227 470 L CA -0.021 54.906 54.840 0.146 0.000 0.900 470 L CB -0.263 41.881 42.059 0.142 0.000 1.144 470 L HN 0.435 nan 8.230 nan 0.000 0.496 471 A N 5.505 128.373 122.820 0.081 0.000 2.290 471 A HA 0.648 4.968 4.320 -0.000 0.000 0.310 471 A C -0.792 176.761 177.584 -0.052 0.000 1.202 471 A CA -0.546 51.464 52.037 -0.044 0.000 0.837 471 A CB 0.851 19.803 19.000 -0.081 0.000 1.139 471 A HN 0.546 nan 8.150 nan 0.000 0.509 472 V N 3.870 123.730 119.914 -0.090 0.000 2.378 472 V HA 0.329 4.448 4.120 -0.000 0.000 0.288 472 V C -1.114 174.948 176.094 -0.054 0.000 1.016 472 V CA -0.305 62.014 62.300 0.032 0.000 0.840 472 V CB 0.635 32.556 31.823 0.163 0.000 0.994 472 V HN 0.801 nan 8.190 nan 0.000 0.431 473 Y N 2.535 122.996 120.300 0.269 0.000 2.387 473 Y HA 0.845 5.395 4.550 -0.000 0.000 0.330 473 Y C 0.830 176.980 175.900 0.418 0.000 1.133 473 Y CA -0.165 58.094 58.100 0.264 0.000 1.152 473 Y CB 2.200 40.758 38.460 0.163 0.000 1.215 473 Y HN 0.752 nan 8.280 nan 0.000 0.466 474 G N 1.083 110.180 108.800 0.494 0.000 2.547 474 G HA2 0.261 4.221 3.960 -0.000 0.000 0.291 474 G HA3 0.261 4.221 3.960 -0.000 0.000 0.291 474 G C -0.415 174.652 174.900 0.278 0.000 1.471 474 G CA -0.928 44.430 45.100 0.431 0.000 0.798 474 G HN 0.376 nan 8.290 nan 0.000 0.504 475 R N -0.189 120.384 120.500 0.121 0.000 2.193 475 R HA 0.083 4.423 4.340 -0.000 0.000 0.213 475 R C 0.263 176.668 176.300 0.175 0.000 1.055 475 R CA 0.727 56.906 56.100 0.132 0.000 0.995 475 R CB 0.161 30.465 30.300 0.007 0.000 0.893 475 R HN 0.665 nan 8.270 nan 0.000 0.459 476 D N -0.389 120.048 120.400 0.063 0.000 2.646 476 D HA 0.174 4.814 4.640 -0.000 0.000 0.245 476 D C -2.227 173.879 176.300 -0.322 0.000 1.099 476 D CA -2.145 51.748 54.000 -0.179 0.000 0.849 476 D CB 2.887 43.648 40.800 -0.066 0.000 1.448 476 D HN -0.276 nan 8.370 nan 0.000 0.489 477 P HA -0.156 nan 4.420 nan 0.000 0.215 477 P C 1.116 178.153 177.300 -0.439 0.000 1.157 477 P CA 1.127 63.600 63.100 -1.045 0.000 0.874 477 P CB 0.410 30.703 31.700 -2.345 0.000 0.790 478 E N -1.589 118.480 120.200 -0.219 0.000 2.031 478 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 478 E C 1.949 178.604 176.600 0.091 0.000 0.994 478 E CA 1.173 57.617 56.400 0.073 0.000 0.800 478 E CB -1.049 28.745 29.700 0.156 0.000 0.752 478 E HN 0.334 nan 8.360 nan 0.000 0.447 479 W N 1.617 122.893 121.300 -0.041 0.000 2.335 479 W HA -0.245 4.415 4.660 -0.000 0.000 0.311 479 W C 2.369 178.913 176.519 0.042 0.000 1.213 479 W CA 2.332 59.680 57.345 0.005 0.000 1.274 479 W CB -0.606 28.861 29.460 0.013 0.000 1.148 479 W HN -0.033 nan 8.180 nan 0.000 0.498 480 V N 0.436 120.454 119.914 0.173 0.000 2.287 480 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 480 V C 2.011 178.163 176.094 0.096 0.000 1.053 480 V CA 3.123 65.476 62.300 0.087 0.000 1.027 480 V CB -1.122 30.823 31.823 0.202 0.000 0.646 480 V HN 0.266 nan 8.190 nan 0.000 0.447 481 T N 0.018 114.614 114.554 0.070 0.000 2.833 481 T HA -0.164 4.186 4.350 -0.000 0.000 0.269 481 T C 1.803 176.517 174.700 0.023 0.000 1.054 481 T CA 1.563 63.693 62.100 0.049 0.000 1.135 481 T CB -0.279 68.587 68.868 -0.003 0.000 0.869 481 T HN 0.559 nan 8.240 nan 0.000 0.466 482 Q N 0.539 120.295 119.800 -0.073 0.000 2.436 482 Q HA 0.053 4.393 4.340 -0.000 0.000 0.209 482 Q C 1.995 177.863 176.000 -0.220 0.000 0.965 482 Q CA 0.555 56.276 55.803 -0.137 0.000 0.910 482 Q CB -0.058 28.579 28.738 -0.169 0.000 0.980 482 Q HN 0.380 nan 8.270 nan 0.000 0.491 483 R N -0.303 120.024 120.500 -0.289 0.000 2.307 483 R HA 0.063 4.403 4.340 -0.000 0.000 0.199 483 R C 0.089 176.139 176.300 -0.416 0.000 1.000 483 R CA 0.144 55.971 56.100 -0.455 0.000 1.023 483 R CB -0.382 29.530 30.300 -0.647 0.000 0.908 483 R HN 0.087 nan 8.270 nan 0.000 0.473 484 F N 1.254 121.128 119.950 -0.127 0.000 2.332 484 F HA 0.340 4.867 4.527 -0.000 0.000 0.368 484 F C -1.339 174.425 175.800 -0.060 0.000 1.110 484 F CA -2.829 55.146 58.000 -0.041 0.000 1.087 484 F CB 1.654 40.659 39.000 0.009 0.000 1.235 484 F HN -0.171 nan 8.300 nan 0.000 0.470 485 P HA -0.148 nan 4.420 nan 0.000 0.219 485 P C 0.923 178.254 177.300 0.052 0.000 1.146 485 P CA 1.259 64.375 63.100 0.026 0.000 0.808 485 P CB 0.304 31.998 31.700 -0.010 0.000 0.779 486 D N -0.931 119.539 120.400 0.117 0.000 2.269 486 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 486 D C 0.815 177.158 176.300 0.072 0.000 0.963 486 D CA 0.546 54.610 54.000 0.106 0.000 0.864 486 D CB -0.113 40.785 40.800 0.164 0.000 0.936 486 D HN 0.239 nan 8.370 nan 0.000 0.505 487 L N 1.694 122.930 121.223 0.023 0.000 2.367 487 L HA 0.131 4.471 4.340 -0.000 0.000 0.275 487 L C 1.152 177.990 176.870 -0.054 0.000 1.129 487 L CA -0.284 54.503 54.840 -0.088 0.000 0.839 487 L CB 1.016 42.920 42.059 -0.260 0.000 1.133 487 L HN -0.047 nan 8.230 nan 0.000 0.453 488 T N -0.517 114.008 114.554 -0.048 0.000 2.881 488 T HA 0.424 4.774 4.350 -0.000 0.000 0.278 488 T C 1.184 175.861 174.700 -0.039 0.000 0.982 488 T CA -0.188 61.894 62.100 -0.031 0.000 0.989 488 T CB 1.675 70.532 68.868 -0.017 0.000 1.058 488 T HN 0.591 nan 8.240 nan 0.000 0.529 489 A N 0.633 123.437 122.820 -0.026 0.000 1.940 489 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 489 A C 2.587 180.154 177.584 -0.028 0.000 1.176 489 A CA 1.937 53.959 52.037 -0.024 0.000 0.631 489 A CB -1.561 17.430 19.000 -0.016 0.000 0.814 489 A HN 1.219 nan 8.150 nan 0.000 0.446 490 A N 0.010 122.815 122.820 -0.026 0.000 1.898 490 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 490 A C 1.796 179.359 177.584 -0.035 0.000 1.181 490 A CA 1.786 53.808 52.037 -0.025 0.000 0.620 490 A CB -0.548 18.442 19.000 -0.016 0.000 0.819 490 A HN 0.461 nan 8.150 nan 0.000 0.442 491 D N -0.230 120.143 120.400 -0.046 0.000 2.092 491 D HA -0.151 4.489 4.640 -0.000 0.000 0.193 491 D C 2.208 178.459 176.300 -0.083 0.000 0.994 491 D CA 1.334 55.291 54.000 -0.072 0.000 0.828 491 D CB -0.404 40.328 40.800 -0.113 0.000 0.963 491 D HN 0.442 nan 8.370 nan 0.000 0.450 492 R N 0.662 121.114 120.500 -0.080 0.000 2.091 492 R HA -0.111 4.229 4.340 -0.000 0.000 0.238 492 R C 1.744 178.028 176.300 -0.026 0.000 1.136 492 R CA 1.139 57.214 56.100 -0.043 0.000 0.959 492 R CB -0.269 30.019 30.300 -0.020 0.000 0.856 492 R HN 0.243 nan 8.270 nan 0.000 0.437 493 D N -0.031 120.342 120.400 -0.044 0.000 2.149 493 D HA -0.119 4.520 4.640 -0.000 0.000 0.198 493 D C 1.906 178.155 176.300 -0.086 0.000 0.990 493 D CA 1.573 55.532 54.000 -0.068 0.000 0.839 493 D CB -0.410 40.358 40.800 -0.054 0.000 0.948 493 D HN 0.413 nan 8.370 nan 0.000 0.460 494 G N 0.862 109.628 108.800 -0.058 0.000 2.404 494 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 494 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 494 G C 1.856 176.728 174.900 -0.048 0.000 1.174 494 G CA 0.241 45.312 45.100 -0.048 0.000 0.780 494 G HN 0.231 nan 8.290 nan 0.000 0.537 495 L N -0.153 121.063 121.223 -0.012 0.000 2.017 495 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 495 L C 2.917 179.755 176.870 -0.054 0.000 1.073 495 L CA 1.424 56.313 54.840 0.082 0.000 0.745 495 L CB -0.436 41.730 42.059 0.178 0.000 0.894 495 L HN 0.175 nan 8.230 nan 0.000 0.432 496 R N 0.434 120.793 120.500 -0.235 0.000 2.096 496 R HA -0.238 4.102 4.340 -0.000 0.000 0.240 496 R C 2.329 178.060 176.300 -0.948 0.000 1.139 496 R CA 1.744 57.256 56.100 -0.980 0.000 0.952 496 R CB -0.362 29.622 30.300 -0.525 0.000 0.854 496 R HN 0.361 nan 8.270 nan 0.000 0.436 497 A N 0.666 123.220 122.820 -0.445 0.000 1.948 497 A HA -0.246 4.073 4.320 -0.000 0.000 0.220 497 A C 2.070 179.510 177.584 -0.239 0.000 1.177 497 A CA 1.680 53.539 52.037 -0.296 0.000 0.636 497 A CB -0.459 18.444 19.000 -0.162 0.000 0.815 497 A HN 0.561 nan 8.150 nan 0.000 0.449 498 Q N -0.932 118.757 119.800 -0.186 0.000 2.020 498 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 498 Q C 2.176 178.211 176.000 0.057 0.000 0.974 498 Q CA 1.527 57.311 55.803 -0.032 0.000 0.829 498 Q CB -0.356 28.416 28.738 0.057 0.000 0.894 498 Q HN 1.075 nan 8.270 nan 0.000 0.433 499 W N 0.612 121.943 121.300 0.052 0.000 2.519 499 W HA -0.016 4.644 4.660 -0.000 0.000 0.266 499 W C 1.024 177.591 176.519 0.079 0.000 1.253 499 W CA 0.303 57.699 57.345 0.084 0.000 1.274 499 W CB -0.379 29.134 29.460 0.088 0.000 1.114 499 W HN 0.176 nan 8.180 nan 0.000 0.596 500 Q N 0.871 120.590 119.800 -0.136 0.000 2.378 500 Q HA -0.008 4.332 4.340 -0.000 0.000 0.205 500 Q C 1.516 177.520 176.000 0.008 0.000 0.954 500 Q CA 0.533 56.286 55.803 -0.082 0.000 0.901 500 Q CB 0.072 28.599 28.738 -0.351 0.000 0.981 500 Q HN 0.247 nan 8.270 nan 0.000 0.483 505 T N -1.167 113.269 114.554 -0.197 0.000 2.944 505 T HA 0.818 5.168 4.350 -0.000 0.000 0.284 505 T C 1.268 175.898 174.700 -0.117 0.000 1.010 505 T CA -0.194 61.782 62.100 -0.205 0.000 1.025 505 T CB 1.701 70.313 68.868 -0.426 0.000 1.079 505 T HN 0.220 nan 8.240 nan 0.000 0.516 506 A N 0.698 123.472 122.820 -0.076 0.000 2.206 506 A HA 0.241 4.561 4.320 -0.000 0.000 0.211 506 A C 2.066 179.631 177.584 -0.031 0.000 1.158 506 A CA 0.391 52.403 52.037 -0.041 0.000 0.761 506 A CB -0.872 18.114 19.000 -0.024 0.000 0.801 506 A HN 0.700 nan 8.150 nan 0.000 0.473 507 V N 0.470 120.360 119.914 -0.040 0.000 2.427 507 V HA -0.111 4.009 4.120 -0.000 0.000 0.248 507 V C 0.776 176.870 176.094 -0.000 0.000 1.051 507 V CA 1.483 63.779 62.300 -0.007 0.000 1.048 507 V CB -0.665 31.174 31.823 0.026 0.000 0.666 507 V HN 0.472 nan 8.190 nan 0.000 0.456 512 D N 1.240 121.671 120.400 0.051 0.000 2.451 512 D HA 0.174 4.814 4.640 -0.000 0.000 0.254 512 D C -0.662 175.691 176.300 0.087 0.000 1.204 512 D CA -0.969 53.078 54.000 0.078 0.000 0.896 512 D CB 1.563 42.423 40.800 0.100 0.000 1.136 512 D HN 0.123 nan 8.370 nan 0.000 0.499 513 P HA 0.004 nan 4.420 nan 0.000 0.249 513 P C 0.394 177.755 177.300 0.101 0.000 1.229 513 P CA -0.230 62.914 63.100 0.073 0.000 0.788 513 P CB -0.029 31.704 31.700 0.054 0.000 1.072 514 F N 2.411 122.353 119.950 -0.013 0.000 2.471 514 F HA 0.204 4.731 4.527 -0.000 0.000 0.365 514 F C 1.054 176.857 175.800 0.004 0.000 1.095 514 F CA -0.464 57.525 58.000 -0.018 0.000 1.174 514 F CB 0.559 39.567 39.000 0.012 0.000 1.105 514 F HN -0.292 nan 8.300 nan 0.000 0.535 515 R N 4.442 124.659 120.500 -0.472 0.000 2.865 515 R HA 0.208 4.548 4.340 -0.000 0.000 0.370 515 R C -0.265 175.744 176.300 -0.484 0.000 1.168 515 R CA -0.214 55.681 56.100 -0.343 0.000 1.058 515 R CB 0.809 31.000 30.300 -0.182 0.000 1.419 515 R HN 0.582 nan 8.270 nan 0.000 0.580 516 S N 0.311 115.454 115.700 -0.929 0.000 2.971 516 S HA 0.496 4.966 4.470 -0.000 0.000 0.320 516 S C -1.619 172.891 174.600 -0.150 0.000 1.111 516 S CA -0.549 57.308 58.200 -0.571 0.000 0.870 516 S CB 1.310 64.115 63.200 -0.659 0.000 1.331 516 S HN 0.367 nan 8.310 nan 0.000 0.635 517 D N -0.841 119.646 120.400 0.143 0.000 2.768 517 D HA 0.310 4.950 4.640 -0.000 0.000 0.327 517 D C 0.815 177.252 176.300 0.229 0.000 1.302 517 D CA 0.199 54.374 54.000 0.293 0.000 0.897 517 D CB 0.226 41.165 40.800 0.231 0.000 1.420 517 D HN 0.432 nan 8.370 nan 0.000 0.494 518 S N -0.995 114.717 115.700 0.021 0.000 2.370 518 S HA -0.258 4.212 4.470 -0.000 0.000 0.226 518 S C 1.795 176.305 174.600 -0.149 0.000 1.033 518 S CA 1.064 59.183 58.200 -0.135 0.000 1.011 518 S CB -1.098 61.890 63.200 -0.353 0.000 0.852 518 S HN 0.522 nan 8.310 nan 0.000 0.457 519 Y N 2.687 123.046 120.300 0.097 0.000 2.207 519 Y HA 0.090 4.640 4.550 -0.000 0.000 0.287 519 Y C 2.980 178.937 175.900 0.095 0.000 1.156 519 Y CA 0.489 58.636 58.100 0.080 0.000 1.182 519 Y CB -1.325 37.169 38.460 0.057 0.000 0.979 519 Y HN 0.402 nan 8.280 nan 0.000 0.521 520 G N 0.107 109.046 108.800 0.231 0.000 2.421 520 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 520 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 520 G C 1.660 176.674 174.900 0.191 0.000 1.171 520 G CA 1.061 46.269 45.100 0.179 0.000 0.775 520 G HN 0.358 nan 8.290 nan 0.000 0.543 521 L N -0.331 121.030 121.223 0.230 0.000 2.083 521 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 521 L C 2.705 179.706 176.870 0.218 0.000 1.083 521 L CA 0.373 55.379 54.840 0.275 0.000 0.752 521 L CB -0.448 41.818 42.059 0.344 0.000 0.899 521 L HN 0.205 nan 8.230 nan 0.000 0.433 522 L N 0.456 121.774 121.223 0.158 0.000 2.056 522 L HA -0.049 4.291 4.340 -0.000 0.000 0.207 522 L C 2.402 179.356 176.870 0.140 0.000 1.078 522 L CA 2.050 56.969 54.840 0.132 0.000 0.749 522 L CB -1.078 41.041 42.059 0.100 0.000 0.901 522 L HN 0.117 nan 8.230 nan 0.000 0.433 523 G N -0.779 108.111 108.800 0.150 0.000 2.440 523 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.218 523 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.218 523 G C 1.489 176.469 174.900 0.133 0.000 1.154 523 G CA 0.963 46.143 45.100 0.133 0.000 0.767 523 G HN 0.529 nan 8.290 nan 0.000 0.552 524 N N 0.902 119.692 118.700 0.150 0.000 2.309 524 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 524 N C 2.353 177.957 175.510 0.157 0.000 1.018 524 N CA 1.714 54.859 53.050 0.158 0.000 0.876 524 N CB -0.204 38.396 38.487 0.188 0.000 0.972 524 N HN 0.307 nan 8.380 nan 0.000 0.434 525 S N -1.070 114.720 115.700 0.150 0.000 2.423 525 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 525 S C 1.996 176.650 174.600 0.089 0.000 1.014 525 S CA 0.980 59.243 58.200 0.106 0.000 0.965 525 S CB -0.659 62.596 63.200 0.092 0.000 0.785 525 S HN 0.162 nan 8.310 nan 0.000 0.495 526 V N 2.056 122.042 119.914 0.120 0.000 2.591 526 V HA -0.083 4.037 4.120 -0.000 0.000 0.249 526 V C 1.767 177.987 176.094 0.211 0.000 1.053 526 V CA 1.975 64.368 62.300 0.156 0.000 1.068 526 V CB -0.657 31.269 31.823 0.172 0.000 0.689 526 V HN 0.365 nan 8.190 nan 0.000 0.462 527 D N 0.925 121.428 120.400 0.172 0.000 2.144 527 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 527 D C 2.182 178.575 176.300 0.156 0.000 0.984 527 D CA 1.639 55.746 54.000 0.178 0.000 0.834 527 D CB -0.332 40.550 40.800 0.137 0.000 0.955 527 D HN 0.541 nan 8.370 nan 0.000 0.465 528 A N 0.545 123.426 122.820 0.101 0.000 1.969 528 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 528 A C 2.283 179.851 177.584 -0.026 0.000 1.169 528 A CA 0.607 52.674 52.037 0.050 0.000 0.635 528 A CB -0.679 18.341 19.000 0.034 0.000 0.810 528 A HN 0.215 nan 8.150 nan 0.000 0.445 529 L N -2.150 119.018 121.223 -0.090 0.000 2.353 529 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 529 L C 1.256 177.755 176.870 -0.619 0.000 1.133 529 L CA 0.860 55.499 54.840 -0.336 0.000 0.798 529 L CB -0.288 41.520 42.059 -0.418 0.000 0.922 529 L HN 0.513 nan 8.230 nan 0.000 0.445 530 Y N -1.158 119.157 120.300 0.025 0.000 2.584 530 Y HA 0.319 4.869 4.550 -0.000 0.000 0.254 530 Y C 0.700 176.615 175.900 0.025 0.000 1.177 530 Y CA -0.832 57.282 58.100 0.023 0.000 1.216 530 Y CB 0.114 38.589 38.460 0.025 0.000 1.172 530 Y HN -0.048 nan 8.280 nan 0.000 0.529 531 I N 1.499 122.112 120.570 0.072 0.000 2.452 531 I HA 0.108 4.278 4.170 -0.000 0.000 0.287 531 I C 0.604 176.746 176.117 0.041 0.000 1.079 531 I CA -0.538 60.802 61.300 0.067 0.000 1.387 531 I CB 0.576 38.608 38.000 0.054 0.000 1.404 531 I HN -0.031 nan 8.210 nan 0.000 0.522 532 R N 6.103 126.633 120.500 0.050 0.000 2.623 532 R HA -0.008 4.332 4.340 -0.000 0.000 0.271 532 R C 0.384 176.695 176.300 0.019 0.000 1.043 532 R CA 0.346 56.467 56.100 0.034 0.000 1.083 532 R CB 0.109 30.431 30.300 0.036 0.000 0.974 532 R HN 0.532 nan 8.270 nan 0.000 0.436 533 E N 1.810 122.016 120.200 0.010 0.000 2.328 533 E HA -0.362 3.988 4.350 -0.000 0.000 0.233 533 E C 0.629 177.235 176.600 0.009 0.000 1.219 533 E CA 1.013 57.416 56.400 0.005 0.000 0.717 533 E CB -0.962 28.738 29.700 0.000 0.000 1.210 533 E HN 0.711 nan 8.360 nan 0.000 0.381 534 R N 0.454 120.957 120.500 0.005 0.000 2.080 534 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 534 R C 2.494 178.803 176.300 0.014 0.000 1.137 534 R CA 1.680 57.786 56.100 0.010 0.000 0.943 534 R CB -0.151 30.145 30.300 -0.006 0.000 0.846 534 R HN 0.317 nan 8.270 nan 0.000 0.431 535 L N 0.080 121.306 121.223 0.004 0.000 2.017 535 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 535 L C -0.670 176.217 176.870 0.028 0.000 1.073 535 L CA 1.186 56.032 54.840 0.010 0.000 0.745 535 L CB -1.289 40.769 42.059 -0.002 0.000 0.894 535 L HN 0.225 nan 8.230 nan 0.000 0.432 536 P HA -0.181 nan 4.420 nan 0.000 0.215 536 P C 1.391 178.735 177.300 0.074 0.000 1.157 536 P CA 1.414 64.539 63.100 0.043 0.000 0.868 536 P CB 0.034 31.748 31.700 0.023 0.000 0.788 537 K N -1.066 119.367 120.400 0.055 0.000 2.063 537 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 537 K C 1.908 178.585 176.600 0.130 0.000 1.048 537 K CA 1.139 57.472 56.287 0.077 0.000 0.928 537 K CB -0.820 31.706 32.500 0.044 0.000 0.713 537 K HN 0.030 nan 8.250 nan 0.000 0.442 538 L N 1.369 122.646 121.223 0.089 0.000 2.083 538 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 538 L C 2.126 179.044 176.870 0.079 0.000 1.083 538 L CA 1.595 56.484 54.840 0.081 0.000 0.752 538 L CB -0.474 41.617 42.059 0.053 0.000 0.899 538 L HN 0.109 nan 8.230 nan 0.000 0.433 539 R N -2.324 118.222 120.500 0.078 0.000 2.090 539 R HA -0.190 4.150 4.340 -0.000 0.000 0.228 539 R C 2.211 178.556 176.300 0.074 0.000 1.110 539 R CA 1.305 57.440 56.100 0.058 0.000 0.973 539 R CB -0.540 29.790 30.300 0.051 0.000 0.869 539 R HN 0.334 nan 8.270 nan 0.000 0.440 540 Y N 2.348 122.650 120.300 0.003 0.000 2.200 540 Y HA -0.206 4.344 4.550 -0.000 0.000 0.290 540 Y C 1.653 177.555 175.900 0.002 0.000 1.137 540 Y CA 1.587 59.688 58.100 0.001 0.000 1.163 540 Y CB -0.056 38.407 38.460 0.004 0.000 0.988 540 Y HN -0.018 nan 8.280 nan 0.000 0.518 541 D N 0.355 120.838 120.400 0.137 0.000 2.097 541 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 541 D C 2.039 178.320 176.300 -0.032 0.000 0.989 541 D CA 1.564 55.601 54.000 0.061 0.000 0.827 541 D CB -0.368 40.505 40.800 0.121 0.000 0.966 541 D HN 0.350 nan 8.370 nan 0.000 0.456 542 K N 0.466 120.854 120.400 -0.020 0.000 2.103 542 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 542 K C 2.120 178.660 176.600 -0.099 0.000 1.048 542 K CA 1.271 57.528 56.287 -0.050 0.000 0.930 542 K CB 0.032 32.511 32.500 -0.035 0.000 0.716 542 K HN 0.034 nan 8.250 nan 0.000 0.444 543 Q N 0.198 119.918 119.800 -0.132 0.000 2.123 543 Q HA -0.110 4.230 4.340 -0.000 0.000 0.199 543 Q C 2.052 177.926 176.000 -0.211 0.000 0.966 543 Q CA 0.815 56.522 55.803 -0.160 0.000 0.845 543 Q CB 0.023 28.663 28.738 -0.163 0.000 0.907 543 Q HN 0.285 nan 8.270 nan 0.000 0.439 544 L N 0.092 121.131 121.223 -0.308 0.000 2.046 544 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 544 L C 1.949 178.712 176.870 -0.178 0.000 1.077 544 L CA 1.536 56.190 54.840 -0.311 0.000 0.747 544 L CB -0.166 41.650 42.059 -0.405 0.000 0.896 544 L HN 0.306 nan 8.230 nan 0.000 0.432 545 V N -3.172 116.679 119.914 -0.106 0.000 3.649 545 V HA 0.465 4.585 4.120 -0.000 0.000 0.275 545 V C 1.498 177.586 176.094 -0.009 0.000 1.281 545 V CA 0.306 62.606 62.300 -0.001 0.000 1.143 545 V CB -0.869 31.088 31.823 0.223 0.000 0.892 545 V HN 0.560 nan 8.190 nan 0.000 0.441 546 G N 0.450 109.201 108.800 -0.082 0.000 2.153 546 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 546 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 546 G C 0.578 175.386 174.900 -0.153 0.000 0.994 546 G CA 0.519 45.561 45.100 -0.097 0.000 0.698 546 G HN 0.729 nan 8.290 nan 0.000 0.521 547 V N 1.201 120.988 119.914 -0.211 0.000 3.078 547 V HA -0.137 3.983 4.120 -0.000 0.000 0.265 547 V C 2.951 178.934 176.094 -0.185 0.000 1.122 547 V CA 2.775 64.898 62.300 -0.295 0.000 1.141 547 V CB -0.615 30.993 31.823 -0.359 0.000 0.735 547 V HN 0.846 nan 8.190 nan 0.000 0.498 548 T N -1.674 112.801 114.554 -0.132 0.000 2.904 548 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 548 T C 1.503 176.150 174.700 -0.089 0.000 1.059 548 T CA 1.231 63.274 62.100 -0.095 0.000 1.137 548 T CB -0.295 68.527 68.868 -0.078 0.000 0.879 548 T HN 0.584 nan 8.240 nan 0.000 0.467 549 E N 0.335 120.477 120.200 -0.097 0.000 2.478 549 E HA 0.140 4.490 4.350 -0.000 0.000 0.198 549 E C 1.067 177.613 176.600 -0.091 0.000 1.046 549 E CA 0.146 56.497 56.400 -0.082 0.000 0.870 549 E CB 0.186 29.841 29.700 -0.075 0.000 0.818 549 E HN 0.291 nan 8.360 nan 0.000 0.527 550 R N 0.527 120.953 120.500 -0.123 0.000 2.939 550 R HA 0.270 4.610 4.340 -0.000 0.000 0.254 550 R C -1.080 175.149 176.300 -0.118 0.000 1.123 550 R CA -0.511 55.508 56.100 -0.136 0.000 1.020 550 R CB 1.147 31.319 30.300 -0.214 0.000 1.206 550 R HN -0.163 nan 8.270 nan 0.000 0.491 551 E N 0.231 120.373 120.200 -0.097 0.000 2.166 551 E HA 0.464 4.814 4.350 -0.000 0.000 0.275 551 E C -1.034 175.549 176.600 -0.029 0.000 0.941 551 E CA -0.479 55.890 56.400 -0.052 0.000 0.784 551 E CB 1.772 31.463 29.700 -0.014 0.000 1.115 551 E HN 0.683 nan 8.360 nan 0.000 0.399 552 S N 1.510 117.194 115.700 -0.026 0.000 2.790 552 S HA 0.268 4.738 4.470 -0.000 0.000 0.292 552 S C -0.421 174.174 174.600 -0.008 0.000 1.197 552 S CA -0.678 57.563 58.200 0.069 0.000 0.851 552 S CB 0.174 63.378 63.200 0.007 0.000 1.217 552 S HN 0.483 nan 8.310 nan 0.000 0.526 553 Y N 0.495 120.961 120.300 0.277 0.000 2.471 553 Y HA 0.366 4.916 4.550 -0.000 0.000 0.286 553 Y C 0.823 176.797 175.900 0.124 0.000 1.188 553 Y CA -0.424 57.779 58.100 0.172 0.000 1.286 553 Y CB -0.168 38.401 38.460 0.181 0.000 1.072 553 Y HN 0.375 nan 8.280 nan 0.000 0.517 554 V N 1.938 121.980 119.914 0.215 0.000 2.617 554 V HA -0.103 4.017 4.120 -0.000 0.000 0.304 554 V C 1.171 177.320 176.094 0.091 0.000 1.040 554 V CA 0.247 62.632 62.300 0.141 0.000 1.149 554 V CB 0.909 32.775 31.823 0.071 0.000 0.914 554 V HN 0.267 nan 8.190 nan 0.000 0.487 555 K N 3.051 123.492 120.400 0.068 0.000 2.323 555 K HA 0.267 4.587 4.320 -0.000 0.000 0.197 555 K C 0.904 177.512 176.600 0.014 0.000 1.043 555 K CA 0.627 56.933 56.287 0.031 0.000 0.997 555 K CB 0.173 32.672 32.500 -0.001 0.000 0.807 555 K HN 0.750 nan 8.250 nan 0.000 0.497 556 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