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 3hj7_1_A DATA FIRST_RESID 335 DATA SEQUENCE KGYWFELPVP ALLPLPNGYA IISEFGEHYP RKQAGNDWFV VDPASVSLPL DATA SEQUENCE RVRTRRRGDR MVLKGTGGTK KLKEIFIEAK IPRMERDRWP IVEDADGRIL DATA SEQUENCE WVPGLKKSAF EAQNRGQARY ILLQYQAMNS 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 335 K HA 0.000 nan 4.320 nan 0.000 0.191 335 K C 0.000 176.647 176.600 0.079 0.000 0.988 335 K CA 0.000 56.325 56.287 0.063 0.000 0.838 335 K CB 0.000 32.534 32.500 0.057 0.000 1.064 336 G N 0.713 109.530 108.800 0.028 0.000 2.539 336 G HA2 0.602 4.561 3.960 -0.001 0.000 0.258 336 G HA3 0.602 4.561 3.960 -0.001 0.000 0.258 336 G C -0.005 174.937 174.900 0.071 0.000 1.202 336 G CA 0.251 45.329 45.100 -0.037 0.000 0.851 336 G HN 1.145 nan 8.290 nan 0.000 0.556 337 Y N -2.333 118.021 120.300 0.090 0.000 2.689 337 Y HA 0.750 5.300 4.550 -0.001 0.000 0.333 337 Y C -1.481 174.520 175.900 0.169 0.000 1.190 337 Y CA -2.399 55.745 58.100 0.074 0.000 1.063 337 Y CB 1.828 40.346 38.460 0.097 0.000 1.294 337 Y HN 0.650 nan 8.280 nan 0.000 0.466 338 W N 1.996 123.323 121.300 0.045 0.000 3.775 338 W HA 0.672 5.332 4.660 -0.001 0.000 0.315 338 W C -2.920 173.492 176.519 -0.179 0.000 1.169 338 W CA -1.048 56.313 57.345 0.026 0.000 1.266 338 W CB 1.459 30.899 29.460 -0.032 0.000 1.269 338 W HN 0.479 nan 8.180 nan 0.000 0.471 339 F N 3.981 123.757 119.950 -0.290 0.000 2.556 339 F HA 0.350 4.876 4.527 -0.001 0.000 0.314 339 F C 0.357 175.749 175.800 -0.680 0.000 1.106 339 F CA -1.131 56.681 58.000 -0.315 0.000 0.911 339 F CB 2.182 41.099 39.000 -0.139 0.000 1.190 339 F HN 0.130 nan 8.300 nan 0.000 0.448 340 E N 2.038 122.019 120.200 -0.366 0.000 2.338 340 E HA 0.293 4.642 4.350 -0.001 0.000 0.272 340 E C -1.170 175.386 176.600 -0.074 0.000 1.029 340 E CA -0.552 55.690 56.400 -0.264 0.000 0.872 340 E CB 1.044 30.698 29.700 -0.077 0.000 1.015 340 E HN 0.417 nan 8.360 nan 0.000 0.417 341 L N 7.296 128.472 121.223 -0.079 0.000 2.272 341 L HA 0.419 4.759 4.340 -0.001 0.000 0.284 341 L C -2.484 174.370 176.870 -0.027 0.000 1.045 341 L CA -1.889 52.924 54.840 -0.045 0.000 0.842 341 L CB 0.581 42.608 42.059 -0.054 0.000 1.224 341 L HN 0.388 nan 8.230 nan 0.000 0.430 342 P HA 0.333 nan 4.420 nan 0.000 0.274 342 P C -1.464 175.811 177.300 -0.040 0.000 1.256 342 P CA -0.386 62.713 63.100 -0.002 0.000 0.795 342 P CB 1.185 32.896 31.700 0.019 0.000 1.038 343 V N 0.593 120.475 119.914 -0.054 0.000 2.655 343 V HA 0.520 4.639 4.120 -0.001 0.000 0.301 343 V C -2.795 173.270 176.094 -0.049 0.000 1.082 343 V CA -1.964 60.238 62.300 -0.163 0.000 0.899 343 V CB 1.575 33.137 31.823 -0.435 0.000 1.014 343 V HN 0.426 nan 8.190 nan 0.000 0.429 344 P HA 0.858 nan 4.420 nan 0.000 0.276 344 P C -0.770 176.519 177.300 -0.019 0.000 1.261 344 P CA -0.231 62.847 63.100 -0.037 0.000 0.800 344 P CB 1.315 33.030 31.700 0.024 0.000 1.066 345 A N 0.421 123.225 122.820 -0.025 0.000 2.581 345 A HA 0.541 4.860 4.320 -0.001 0.000 0.294 345 A C -2.056 175.513 177.584 -0.024 0.000 1.035 345 A CA -0.606 51.419 52.037 -0.019 0.000 0.684 345 A CB 0.504 19.490 19.000 -0.024 0.000 1.282 345 A HN 0.557 nan 8.150 nan 0.000 0.417 346 L N 1.739 122.946 121.223 -0.028 0.000 2.349 346 L HA 0.814 5.153 4.340 -0.001 0.000 0.278 346 L C -1.719 175.109 176.870 -0.068 0.000 0.996 346 L CA -0.968 53.849 54.840 -0.038 0.000 0.825 346 L CB 1.292 43.332 42.059 -0.031 0.000 1.243 346 L HN 0.723 nan 8.230 nan 0.000 0.412 347 L N 7.821 128.979 121.223 -0.108 0.000 2.366 347 L HA 0.581 4.921 4.340 -0.001 0.000 0.266 347 L C -2.316 174.402 176.870 -0.254 0.000 1.010 347 L CA -1.582 53.135 54.840 -0.205 0.000 0.879 347 L CB 1.363 43.245 42.059 -0.295 0.000 1.228 347 L HN 0.416 nan 8.230 nan 0.000 0.439 348 P HA 0.233 nan 4.420 nan 0.000 0.271 348 P C -1.001 176.129 177.300 -0.282 0.000 1.216 348 P CA 0.104 63.092 63.100 -0.187 0.000 0.776 348 P CB 0.673 32.305 31.700 -0.113 0.000 0.881 349 L N 5.295 126.364 121.223 -0.257 0.000 2.341 349 L HA 0.421 4.760 4.340 -0.001 0.000 0.267 349 L C -1.540 175.201 176.870 -0.215 0.000 1.009 349 L CA -2.279 52.346 54.840 -0.358 0.000 0.819 349 L CB 2.018 43.867 42.059 -0.349 0.000 1.323 349 L HN 0.185 nan 8.230 nan 0.000 0.425 350 P HA -0.104 nan 4.420 nan 0.000 0.228 350 P C 0.557 177.858 177.300 0.001 0.000 1.151 350 P CA 0.840 63.899 63.100 -0.068 0.000 0.770 350 P CB -0.034 31.669 31.700 0.006 0.000 0.786 351 N N -1.027 117.673 118.700 -0.000 0.000 2.336 351 N HA 0.061 4.801 4.740 -0.001 0.000 0.189 351 N C 1.206 176.760 175.510 0.074 0.000 1.113 351 N CA 0.698 53.779 53.050 0.052 0.000 0.858 351 N CB -0.672 37.836 38.487 0.035 0.000 0.970 351 N HN 0.140 nan 8.380 nan 0.000 0.471 352 G N -0.928 107.881 108.800 0.014 0.000 2.175 352 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 352 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 352 G C -0.563 174.251 174.900 -0.142 0.000 0.982 352 G CA 0.246 45.317 45.100 -0.047 0.000 0.641 352 G HN 0.386 nan 8.290 nan 0.000 0.527 353 Y N 0.392 120.558 120.300 -0.223 0.000 2.602 353 Y HA 0.766 5.315 4.550 -0.001 0.000 0.330 353 Y C 0.570 176.319 175.900 -0.250 0.000 1.114 353 Y CA -0.213 57.693 58.100 -0.323 0.000 1.182 353 Y CB 1.995 40.135 38.460 -0.533 0.000 1.305 353 Y HN 0.532 nan 8.280 nan 0.000 0.502 354 A N 1.548 124.303 122.820 -0.108 0.000 2.413 354 A HA 0.789 5.108 4.320 -0.001 0.000 0.307 354 A C -1.424 176.185 177.584 0.041 0.000 1.087 354 A CA -0.701 51.292 52.037 -0.073 0.000 0.750 354 A CB 0.955 19.895 19.000 -0.099 0.000 1.296 354 A HN 0.654 nan 8.150 nan 0.000 0.423 355 I N 2.916 123.508 120.570 0.035 0.000 2.378 355 I HA 0.328 4.498 4.170 -0.001 0.000 0.291 355 I C -0.822 175.332 176.117 0.061 0.000 0.992 355 I CA -0.532 60.843 61.300 0.126 0.000 1.154 355 I CB 1.413 39.464 38.000 0.085 0.000 1.315 355 I HN 0.439 nan 8.210 nan 0.000 0.448 356 I N 5.003 125.636 120.570 0.106 0.000 2.412 356 I HA 0.438 4.608 4.170 -0.001 0.000 0.296 356 I C 0.218 176.371 176.117 0.061 0.000 0.987 356 I CA -0.387 60.947 61.300 0.056 0.000 1.180 356 I CB 1.501 39.531 38.000 0.051 0.000 1.340 356 I HN 0.518 nan 8.210 nan 0.000 0.455 357 S N 4.578 120.282 115.700 0.007 0.000 2.568 357 S HA 0.901 5.370 4.470 -0.001 0.000 0.293 357 S C -0.825 173.729 174.600 -0.076 0.000 1.089 357 S CA -0.589 57.590 58.200 -0.034 0.000 0.945 357 S CB 3.084 66.242 63.200 -0.070 0.000 1.077 357 S HN 0.807 nan 8.310 nan 0.000 0.485 358 E N 0.571 120.691 120.200 -0.134 0.000 2.409 358 E HA 0.475 4.825 4.350 -0.001 0.000 0.280 358 E C -1.809 174.671 176.600 -0.200 0.000 1.079 358 E CA -1.051 55.270 56.400 -0.132 0.000 0.840 358 E CB 0.352 30.044 29.700 -0.014 0.000 1.309 358 E HN 0.485 nan 8.360 nan 0.000 0.447 359 F N 0.352 120.325 119.950 0.039 0.000 2.379 359 F HA 0.698 5.225 4.527 0.001 0.000 0.332 359 F C 0.951 176.776 175.800 0.042 0.000 1.096 359 F CA 0.481 58.506 58.000 0.042 0.000 1.105 359 F CB 2.084 41.100 39.000 0.026 0.000 1.189 359 F HN 0.602 nan 8.300 nan 0.000 0.515 360 G N 1.821 110.782 108.800 0.268 0.000 2.667 360 G HA2 0.389 4.348 3.960 -0.001 0.000 0.298 360 G HA3 0.389 4.348 3.960 -0.001 0.000 0.298 360 G C -0.495 174.506 174.900 0.170 0.000 1.377 360 G CA -0.410 44.797 45.100 0.178 0.000 0.964 360 G HN 0.584 nan 8.290 nan 0.000 0.493 361 E N -0.629 119.598 120.200 0.045 0.000 2.250 361 E HA 0.126 4.476 4.350 -0.001 0.000 0.192 361 E C 0.173 176.699 176.600 -0.122 0.000 0.986 361 E CA 0.586 56.903 56.400 -0.138 0.000 0.849 361 E CB 0.143 29.613 29.700 -0.383 0.000 0.797 361 E HN 0.676 nan 8.360 nan 0.000 0.482 362 H N -1.718 117.477 119.070 0.209 0.000 2.499 362 H HA 0.249 4.804 4.556 -0.001 0.000 0.340 362 H C -1.272 174.118 175.328 0.104 0.000 1.148 362 H CA -0.911 55.252 56.048 0.191 0.000 1.215 362 H CB 0.851 30.660 29.762 0.078 0.000 1.529 362 H HN 0.014 nan 8.280 nan 0.000 0.510 363 Y N 3.038 123.372 120.300 0.057 0.000 2.442 363 Y HA 0.161 4.710 4.550 -0.001 0.000 0.330 363 Y C -2.044 173.736 175.900 -0.200 0.000 1.129 363 Y CA -2.045 55.870 58.100 -0.308 0.000 1.365 363 Y CB 0.451 38.755 38.460 -0.259 0.000 1.233 363 Y HN 0.553 nan 8.280 nan 0.000 0.529 364 P HA 0.112 nan 4.420 nan 0.000 0.268 364 P C -0.433 176.708 177.300 -0.266 0.000 1.208 364 P CA 0.209 62.998 63.100 -0.518 0.000 0.777 364 P CB 0.777 31.923 31.700 -0.924 0.000 0.875 365 R N 0.137 120.492 120.500 -0.241 0.000 2.373 365 R HA 0.080 4.419 4.340 -0.001 0.000 0.221 365 R C 0.518 176.735 176.300 -0.139 0.000 0.893 365 R CA -0.022 56.006 56.100 -0.119 0.000 1.049 365 R CB 0.087 30.333 30.300 -0.091 0.000 1.119 365 R HN 0.513 nan 8.270 nan 0.000 0.535 366 K N 0.790 121.023 120.400 -0.279 0.000 2.230 366 K HA 0.063 4.383 4.320 -0.001 0.000 0.253 366 K C -0.385 176.187 176.600 -0.048 0.000 1.008 366 K CA -0.292 55.862 56.287 -0.222 0.000 0.910 366 K CB 0.505 32.759 32.500 -0.409 0.000 0.994 366 K HN -0.135 nan 8.250 nan 0.000 0.495 367 Q N 0.200 120.030 119.800 0.050 0.000 2.337 367 Q HA 0.129 4.468 4.340 -0.001 0.000 0.270 367 Q C -0.275 175.930 176.000 0.341 0.000 1.002 367 Q CA -0.218 55.677 55.803 0.152 0.000 0.888 367 Q CB 0.935 29.742 28.738 0.115 0.000 1.222 367 Q HN 0.675 nan 8.270 nan 0.000 0.400 368 A N 2.097 125.109 122.820 0.320 0.000 2.584 368 A HA 0.394 4.713 4.320 -0.001 0.000 0.239 368 A C 0.433 178.158 177.584 0.235 0.000 1.043 368 A CA 0.948 53.171 52.037 0.310 0.000 0.756 368 A CB -0.133 18.945 19.000 0.131 0.000 0.963 368 A HN 0.743 nan 8.150 nan 0.000 0.511 369 G N 0.963 109.805 108.800 0.070 0.000 2.703 369 G HA2 0.427 4.387 3.960 -0.001 0.000 0.294 369 G HA3 0.427 4.387 3.960 -0.001 0.000 0.294 369 G C -0.048 174.696 174.900 -0.259 0.000 1.451 369 G CA -0.602 44.510 45.100 0.020 0.000 0.869 369 G HN 0.480 nan 8.290 nan 0.000 0.516 370 N N 0.238 118.929 118.700 -0.015 0.000 2.467 370 N HA -0.019 4.720 4.740 -0.001 0.000 0.184 370 N C 1.060 176.775 175.510 0.341 0.000 1.106 370 N CA 0.897 54.009 53.050 0.103 0.000 0.892 370 N CB 0.479 39.045 38.487 0.132 0.000 0.969 370 N HN 0.734 nan 8.380 nan 0.000 0.454 371 D N -0.605 119.988 120.400 0.322 0.000 2.328 371 D HA -0.053 4.586 4.640 -0.001 0.000 0.221 371 D C 0.468 177.166 176.300 0.663 0.000 1.072 371 D CA -0.245 54.090 54.000 0.559 0.000 0.850 371 D CB -0.323 40.756 40.800 0.465 0.000 0.922 371 D HN 0.289 nan 8.370 nan 0.000 0.516 372 W N -1.040 120.462 121.300 0.337 0.000 3.029 372 W HA 0.711 5.370 4.660 -0.001 0.000 0.339 372 W C -2.061 174.262 176.519 -0.327 0.000 1.198 372 W CA -1.550 55.822 57.345 0.043 0.000 1.148 372 W CB 0.632 30.085 29.460 -0.012 0.000 1.451 372 W HN -0.238 nan 8.180 nan 0.000 0.564 373 F N 0.983 120.655 119.950 -0.463 0.000 2.665 373 F HA 0.542 5.068 4.527 -0.001 0.000 0.308 373 F C -1.565 174.063 175.800 -0.286 0.000 1.112 373 F CA -0.893 56.626 58.000 -0.801 0.000 0.972 373 F CB 1.850 39.772 39.000 -1.797 0.000 1.295 373 F HN 0.198 nan 8.300 nan 0.000 0.440 374 V N 5.154 124.654 119.914 -0.690 0.000 2.448 374 V HA 0.694 4.814 4.120 -0.001 0.000 0.295 374 V C -0.888 175.025 176.094 -0.302 0.000 1.025 374 V CA -0.854 61.220 62.300 -0.376 0.000 0.859 374 V CB 1.348 32.900 31.823 -0.452 0.000 0.988 374 V HN 0.593 nan 8.190 nan 0.000 0.431 375 V N 2.649 122.576 119.914 0.021 0.000 2.628 375 V HA 0.483 4.602 4.120 -0.001 0.000 0.306 375 V C -0.631 175.611 176.094 0.246 0.000 1.045 375 V CA -0.551 61.842 62.300 0.155 0.000 0.905 375 V CB 2.218 34.169 31.823 0.213 0.000 0.997 375 V HN 0.930 nan 8.190 nan 0.000 0.436 376 D N 5.054 125.596 120.400 0.237 0.000 2.396 376 D HA 0.378 5.018 4.640 -0.001 0.000 0.225 376 D C -1.711 174.674 176.300 0.140 0.000 1.121 376 D CA -2.157 51.959 54.000 0.193 0.000 0.853 376 D CB 2.162 43.067 40.800 0.176 0.000 1.043 376 D HN 0.144 nan 8.370 nan 0.000 0.500 377 P HA -0.160 nan 4.420 nan 0.000 0.216 377 P C 1.021 178.375 177.300 0.089 0.000 1.153 377 P CA 1.523 64.697 63.100 0.124 0.000 0.858 377 P CB 0.175 31.968 31.700 0.155 0.000 0.789 378 A N -0.264 122.593 122.820 0.061 0.000 2.070 378 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 378 A C 2.068 179.690 177.584 0.063 0.000 1.159 378 A CA 2.048 54.112 52.037 0.046 0.000 0.656 378 A CB -1.217 17.793 19.000 0.017 0.000 0.800 378 A HN 0.364 nan 8.150 nan 0.000 0.453 379 S N -2.141 113.612 115.700 0.089 0.000 2.593 379 S HA 0.500 4.969 4.470 -0.001 0.000 0.236 379 S C -0.076 174.607 174.600 0.138 0.000 0.991 379 S CA 0.021 58.288 58.200 0.113 0.000 0.963 379 S CB 0.087 63.364 63.200 0.128 0.000 0.865 379 S HN 0.333 nan 8.310 nan 0.000 0.488 380 V N 2.102 122.083 119.914 0.111 0.000 2.971 380 V HA 0.598 4.717 4.120 -0.001 0.000 0.309 380 V C -0.845 175.284 176.094 0.058 0.000 1.130 380 V CA -0.674 61.677 62.300 0.085 0.000 0.964 380 V CB 2.456 34.340 31.823 0.102 0.000 1.029 380 V HN 0.530 nan 8.190 nan 0.000 0.427 381 S N 6.430 122.147 115.700 0.028 0.000 2.448 381 S HA 0.627 5.096 4.470 -0.001 0.000 0.279 381 S C -0.434 174.186 174.600 0.033 0.000 1.195 381 S CA -0.534 57.685 58.200 0.031 0.000 1.051 381 S CB 0.179 63.391 63.200 0.020 0.000 0.948 381 S HN 0.545 nan 8.310 nan 0.000 0.493 382 L N 3.179 124.431 121.223 0.048 0.000 2.399 382 L HA 0.546 4.885 4.340 -0.001 0.000 0.265 382 L C -1.998 174.902 176.870 0.049 0.000 1.089 382 L CA -2.257 52.614 54.840 0.050 0.000 0.802 382 L CB 0.054 42.154 42.059 0.069 0.000 1.180 382 L HN 0.412 nan 8.230 nan 0.000 0.454 383 P HA 0.345 nan 4.420 nan 0.000 0.278 383 P C -0.796 176.508 177.300 0.007 0.000 1.258 383 P CA -0.633 62.486 63.100 0.032 0.000 0.811 383 P CB 0.659 32.377 31.700 0.030 0.000 1.063 384 L N 1.305 122.524 121.223 -0.007 0.000 2.436 384 L HA 0.378 4.717 4.340 -0.001 0.000 0.265 384 L C 0.799 177.613 176.870 -0.093 0.000 1.168 384 L CA -0.249 54.573 54.840 -0.030 0.000 0.815 384 L CB 0.197 42.251 42.059 -0.008 0.000 1.109 384 L HN 0.336 nan 8.230 nan 0.000 0.462 385 R N 0.678 121.096 120.500 -0.136 0.000 2.807 385 R HA 0.658 4.997 4.340 -0.001 0.000 0.276 385 R C -1.216 174.965 176.300 -0.197 0.000 0.979 385 R CA -0.638 55.290 56.100 -0.287 0.000 0.928 385 R CB 2.292 32.311 30.300 -0.469 0.000 1.191 385 R HN 0.365 nan 8.270 nan 0.000 0.471 386 V N 2.634 122.441 119.914 -0.178 0.000 2.487 386 V HA 0.873 4.992 4.120 -0.001 0.000 0.298 386 V C -1.343 174.805 176.094 0.089 0.000 1.028 386 V CA -0.407 61.876 62.300 -0.029 0.000 0.860 386 V CB 1.318 33.139 31.823 -0.005 0.000 0.991 386 V HN 0.860 nan 8.190 nan 0.000 0.427 387 R N 2.801 123.344 120.500 0.071 0.000 2.752 387 R HA 0.785 5.124 4.340 -0.001 0.000 0.271 387 R C -0.448 175.794 176.300 -0.097 0.000 1.026 387 R CA -0.127 56.008 56.100 0.059 0.000 0.901 387 R CB 0.922 31.294 30.300 0.120 0.000 1.243 387 R HN 0.694 nan 8.270 nan 0.000 0.463 388 T N -1.646 112.745 114.554 -0.272 0.000 2.881 388 T HA 0.423 4.773 4.350 -0.001 0.000 0.278 388 T C 0.095 174.741 174.700 -0.090 0.000 0.982 388 T CA -1.081 60.849 62.100 -0.284 0.000 0.989 388 T CB 0.654 69.248 68.868 -0.458 0.000 1.058 388 T HN 0.774 nan 8.240 nan 0.000 0.529 389 R N 0.385 120.856 120.500 -0.048 0.000 2.694 389 R HA 0.495 4.834 4.340 -0.001 0.000 0.268 389 R C -0.604 175.691 176.300 -0.009 0.000 1.061 389 R CA -0.589 55.516 56.100 0.009 0.000 1.133 389 R CB 0.337 30.666 30.300 0.048 0.000 1.020 389 R HN 0.542 nan 8.270 nan 0.000 0.475 390 R N 0.637 121.143 120.500 0.011 0.000 2.854 390 R HA 0.345 4.684 4.340 -0.001 0.000 0.271 390 R C -0.818 175.488 176.300 0.009 0.000 0.996 390 R CA -1.131 54.971 56.100 0.003 0.000 0.961 390 R CB 1.184 31.489 30.300 0.009 0.000 1.182 390 R HN 0.482 nan 8.270 nan 0.000 0.479 391 R N 0.134 120.635 120.500 0.002 0.000 2.490 391 R HA 0.369 4.708 4.340 -0.001 0.000 0.280 391 R C 0.650 176.954 176.300 0.007 0.000 1.077 391 R CA 1.287 57.390 56.100 0.005 0.000 1.065 391 R CB 0.400 30.699 30.300 -0.002 0.000 1.003 391 R HN 0.772 nan 8.270 nan 0.000 0.470 392 G N 2.348 111.153 108.800 0.009 0.000 2.213 392 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.236 392 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.236 392 G C -0.430 174.477 174.900 0.011 0.000 0.991 392 G CA 0.093 45.198 45.100 0.009 0.000 0.629 392 G HN 0.633 nan 8.290 nan 0.000 0.517 393 D N 1.688 122.097 120.400 0.015 0.000 2.531 393 D HA 0.419 5.059 4.640 -0.001 0.000 0.239 393 D C 1.114 177.416 176.300 0.004 0.000 1.144 393 D CA 0.702 54.711 54.000 0.014 0.000 0.869 393 D CB 0.313 41.127 40.800 0.023 0.000 1.160 393 D HN 0.862 nan 8.370 nan 0.000 0.484 394 R N 1.375 121.877 120.500 0.004 0.000 2.771 394 R HA 0.741 5.081 4.340 -0.001 0.000 0.274 394 R C -0.548 175.760 176.300 0.013 0.000 0.987 394 R CA -1.049 55.051 56.100 0.001 0.000 0.908 394 R CB 1.711 32.016 30.300 0.009 0.000 1.213 394 R HN 0.405 nan 8.270 nan 0.000 0.468 395 M N 0.352 119.961 119.600 0.014 0.000 2.550 395 M HA 0.504 4.983 4.480 -0.001 0.000 0.292 395 M C -0.848 175.491 176.300 0.065 0.000 1.221 395 M CA -1.241 54.090 55.300 0.051 0.000 0.873 395 M CB 2.534 35.152 32.600 0.031 0.000 1.727 395 M HN 0.497 nan 8.290 nan 0.000 0.459 396 V N 1.656 121.643 119.914 0.121 0.000 2.383 396 V HA 0.536 4.655 4.120 -0.001 0.000 0.275 396 V C -0.222 175.903 176.094 0.052 0.000 1.036 396 V CA -0.663 61.684 62.300 0.078 0.000 0.889 396 V CB 0.665 32.538 31.823 0.084 0.000 0.985 396 V HN 0.935 nan 8.190 nan 0.000 0.459 397 L N 3.782 125.015 121.223 0.016 0.000 2.466 397 L HA 0.438 4.778 4.340 -0.001 0.000 0.257 397 L C 1.023 177.885 176.870 -0.013 0.000 1.189 397 L CA -0.626 54.218 54.840 0.007 0.000 0.813 397 L CB 0.406 42.461 42.059 -0.008 0.000 1.118 397 L HN 0.656 nan 8.230 nan 0.000 0.471 398 K N 0.644 121.037 120.400 -0.011 0.000 2.336 398 K HA 0.199 4.518 4.320 -0.001 0.000 0.262 398 K C 0.795 177.375 176.600 -0.034 0.000 0.992 398 K CA 0.570 56.840 56.287 -0.030 0.000 0.927 398 K CB 0.085 32.572 32.500 -0.023 0.000 0.956 398 K HN 0.823 nan 8.250 nan 0.000 0.495 399 G N 0.660 109.435 108.800 -0.042 0.000 2.614 399 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.303 399 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.303 399 G C 0.669 175.548 174.900 -0.035 0.000 1.270 399 G CA 0.767 45.845 45.100 -0.036 0.000 0.988 399 G HN 0.726 nan 8.290 nan 0.000 0.551 400 T N -1.256 113.282 114.554 -0.026 0.000 3.206 400 T HA 0.466 4.815 4.350 -0.001 0.000 0.253 400 T C 2.217 176.905 174.700 -0.020 0.000 1.042 400 T CA 0.988 63.074 62.100 -0.023 0.000 0.931 400 T CB 0.309 69.166 68.868 -0.018 0.000 1.029 400 T HN 1.737 nan 8.240 nan 0.000 0.564 401 G N 1.939 110.727 108.800 -0.020 0.000 2.547 401 G HA2 0.229 4.189 3.960 -0.001 0.000 0.221 401 G HA3 0.229 4.189 3.960 -0.001 0.000 0.221 401 G C 1.061 175.952 174.900 -0.016 0.000 1.140 401 G CA 0.435 45.524 45.100 -0.018 0.000 0.760 401 G HN 1.374 nan 8.290 nan 0.000 0.583 402 G N -2.439 106.353 108.800 -0.015 0.000 2.710 402 G HA2 0.069 4.028 3.960 -0.001 0.000 0.668 402 G HA3 0.069 4.028 3.960 -0.001 0.000 0.668 402 G C -0.267 174.630 174.900 -0.004 0.000 1.320 402 G CA -0.216 44.878 45.100 -0.009 0.000 0.860 402 G HN 0.736 nan 8.290 nan 0.000 0.538 403 T N 1.044 115.599 114.554 0.002 0.000 2.832 403 T HA 0.521 4.871 4.350 -0.001 0.000 0.296 403 T C 0.458 175.155 174.700 -0.004 0.000 0.968 403 T CA 0.487 62.592 62.100 0.009 0.000 1.107 403 T CB 1.131 70.009 68.868 0.017 0.000 0.916 403 T HN 0.723 nan 8.240 nan 0.000 0.517 404 K N 2.848 123.242 120.400 -0.011 0.000 2.397 404 K HA 0.356 4.676 4.320 -0.001 0.000 0.253 404 K C -0.592 175.986 176.600 -0.037 0.000 0.932 404 K CA -0.829 55.441 56.287 -0.029 0.000 0.795 404 K CB 1.172 33.645 32.500 -0.046 0.000 1.159 404 K HN 0.379 nan 8.250 nan 0.000 0.424 405 K N 3.463 123.842 120.400 -0.034 0.000 2.448 405 K HA 0.017 4.336 4.320 -0.001 0.000 0.278 405 K C 0.991 177.554 176.600 -0.063 0.000 1.009 405 K CA -0.312 55.956 56.287 -0.032 0.000 0.995 405 K CB 0.588 33.078 32.500 -0.016 0.000 0.917 405 K HN 0.477 nan 8.250 nan 0.000 0.481 406 L N 3.934 125.120 121.223 -0.061 0.000 2.083 406 L HA -0.202 4.137 4.340 -0.001 0.000 0.209 406 L C 2.307 179.140 176.870 -0.062 0.000 1.083 406 L CA 1.774 56.537 54.840 -0.128 0.000 0.752 406 L CB -0.512 41.516 42.059 -0.051 0.000 0.899 406 L HN 0.651 nan 8.230 nan 0.000 0.433 407 K N -0.314 120.126 120.400 0.066 0.000 2.044 407 K HA -0.272 4.047 4.320 -0.001 0.000 0.210 407 K C 2.147 178.778 176.600 0.051 0.000 1.049 407 K CA 1.904 58.267 56.287 0.126 0.000 0.927 407 K CB -0.133 32.404 32.500 0.061 0.000 0.713 407 K HN 0.342 nan 8.250 nan 0.000 0.443 408 E N 0.376 120.565 120.200 -0.018 0.000 2.118 408 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 408 E C 1.995 178.538 176.600 -0.095 0.000 0.992 408 E CA 1.377 57.751 56.400 -0.044 0.000 0.804 408 E CB -0.055 29.616 29.700 -0.047 0.000 0.741 408 E HN 0.383 nan 8.360 nan 0.000 0.458 409 I N -0.071 120.385 120.570 -0.189 0.000 2.226 409 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 409 I C 1.961 177.863 176.117 -0.358 0.000 1.100 409 I CA 1.066 62.176 61.300 -0.316 0.000 1.374 409 I CB -0.325 37.383 38.000 -0.486 0.000 1.057 409 I HN 0.127 nan 8.210 nan 0.000 0.413 410 F N 0.777 120.595 119.950 -0.221 0.000 2.186 410 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 410 F C 2.385 178.082 175.800 -0.173 0.000 1.090 410 F CA 1.115 58.959 58.000 -0.260 0.000 1.307 410 F CB -0.249 38.604 39.000 -0.246 0.000 1.019 410 F HN -0.051 nan 8.300 nan 0.000 0.489 411 I N -0.015 120.587 120.570 0.052 0.000 2.193 411 I HA -0.235 3.934 4.170 -0.001 0.000 0.240 411 I C 2.107 178.216 176.117 -0.015 0.000 1.084 411 I CA 1.387 62.697 61.300 0.016 0.000 1.365 411 I CB -0.531 37.475 38.000 0.009 0.000 1.064 411 I HN 0.111 nan 8.210 nan 0.000 0.410 412 E N 1.020 121.196 120.200 -0.041 0.000 2.209 412 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 412 E C 1.920 178.490 176.600 -0.049 0.000 0.993 412 E CA 1.231 57.603 56.400 -0.047 0.000 0.819 412 E CB -0.161 29.501 29.700 -0.063 0.000 0.745 412 E HN 0.508 nan 8.360 nan 0.000 0.477 413 A N 0.748 123.526 122.820 -0.070 0.000 2.251 413 A HA 0.020 4.340 4.320 -0.001 0.000 0.209 413 A C 0.339 177.909 177.584 -0.024 0.000 1.187 413 A CA -0.064 51.933 52.037 -0.067 0.000 0.823 413 A CB -0.190 18.724 19.000 -0.143 0.000 0.846 413 A HN 0.107 nan 8.150 nan 0.000 0.486 414 K N -0.087 120.308 120.400 -0.009 0.000 3.156 414 K HA -0.150 4.169 4.320 -0.001 0.000 0.266 414 K C -0.548 176.066 176.600 0.023 0.000 0.966 414 K CA 0.490 56.783 56.287 0.009 0.000 0.719 414 K CB -1.404 31.105 32.500 0.014 0.000 1.333 414 K HN 0.421 nan 8.250 nan 0.000 0.468 415 I N 1.192 121.776 120.570 0.022 0.000 2.416 415 I HA 0.124 4.294 4.170 -0.001 0.000 0.288 415 I C -1.679 174.449 176.117 0.019 0.000 1.051 415 I CA -2.565 58.757 61.300 0.037 0.000 1.375 415 I CB 0.124 38.133 38.000 0.015 0.000 1.407 415 I HN -0.081 nan 8.210 nan 0.000 0.516 416 P HA 0.066 nan 4.420 nan 0.000 0.265 416 P C 0.816 178.105 177.300 -0.018 0.000 1.193 416 P CA -0.280 62.831 63.100 0.020 0.000 0.765 416 P CB 0.355 32.082 31.700 0.044 0.000 0.823 417 R N 3.625 124.104 120.500 -0.034 0.000 2.133 417 R HA -0.207 4.133 4.340 -0.001 0.000 0.247 417 R C 1.703 177.961 176.300 -0.070 0.000 1.151 417 R CA 1.534 57.593 56.100 -0.067 0.000 0.971 417 R CB -1.605 28.668 30.300 -0.046 0.000 0.866 417 R HN 0.463 nan 8.270 nan 0.000 0.447 418 M N 1.246 120.830 119.600 -0.026 0.000 2.175 418 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 418 M C 1.202 177.506 176.300 0.006 0.000 1.063 418 M CA 1.700 56.995 55.300 -0.009 0.000 1.119 418 M CB -0.245 32.362 32.600 0.012 0.000 1.377 418 M HN 0.035 nan 8.290 nan 0.000 0.415 419 E N 0.584 120.806 120.200 0.036 0.000 2.358 419 E HA -0.084 4.266 4.350 -0.001 0.000 0.195 419 E C 1.981 178.655 176.600 0.123 0.000 1.010 419 E CA 0.538 57.010 56.400 0.120 0.000 0.856 419 E CB -0.181 29.652 29.700 0.222 0.000 0.795 419 E HN 0.651 nan 8.360 nan 0.000 0.504 420 R N 0.698 121.110 120.500 -0.146 0.000 2.073 420 R HA -0.044 4.295 4.340 -0.001 0.000 0.229 420 R C 1.037 177.127 176.300 -0.350 0.000 1.120 420 R CA 0.939 56.688 56.100 -0.586 0.000 0.967 420 R CB -0.633 28.963 30.300 -1.174 0.000 0.862 420 R HN -0.029 nan 8.270 nan 0.000 0.436 421 D N 0.790 121.071 120.400 -0.200 0.000 2.354 421 D HA -0.112 4.527 4.640 -0.001 0.000 0.216 421 D C 1.532 177.790 176.300 -0.070 0.000 0.970 421 D CA 0.876 54.803 54.000 -0.123 0.000 0.905 421 D CB -0.072 40.682 40.800 -0.076 0.000 0.903 421 D HN 0.271 nan 8.370 nan 0.000 0.508 422 R N -0.972 119.532 120.500 0.006 0.000 2.509 422 R HA 0.028 4.368 4.340 -0.001 0.000 0.297 422 R C -0.049 176.359 176.300 0.180 0.000 0.951 422 R CA -0.394 55.773 56.100 0.112 0.000 1.103 422 R CB 0.610 30.992 30.300 0.136 0.000 1.283 422 R HN 0.054 nan 8.270 nan 0.000 0.534 423 W N 4.561 125.829 121.300 -0.054 0.000 2.304 423 W HA 0.211 4.870 4.660 -0.001 0.000 0.313 423 W C -2.418 174.103 176.519 0.004 0.000 1.323 423 W CA -2.048 55.299 57.345 0.003 0.000 1.223 423 W CB 0.893 30.377 29.460 0.040 0.000 1.237 423 W HN -0.051 nan 8.180 nan 0.000 0.535 424 P HA 0.098 nan 4.420 nan 0.000 0.268 424 P C -0.822 176.493 177.300 0.024 0.000 1.204 424 P CA 0.419 63.553 63.100 0.057 0.000 0.768 424 P CB 1.193 32.789 31.700 -0.172 0.000 0.842 425 I N 3.122 123.687 120.570 -0.009 0.000 2.466 425 I HA 0.179 4.349 4.170 -0.001 0.000 0.289 425 I C -0.198 175.861 176.117 -0.097 0.000 1.026 425 I CA -0.834 60.425 61.300 -0.069 0.000 1.078 425 I CB 2.197 40.189 38.000 -0.014 0.000 1.249 425 I HN 0.036 nan 8.210 nan 0.000 0.429 426 V N 6.710 126.535 119.914 -0.147 0.000 2.364 426 V HA 0.380 4.500 4.120 -0.001 0.000 0.272 426 V C 0.075 176.126 176.094 -0.073 0.000 1.036 426 V CA -0.484 61.762 62.300 -0.089 0.000 0.880 426 V CB 0.841 32.653 31.823 -0.018 0.000 0.991 426 V HN 0.819 nan 8.190 nan 0.000 0.460 427 E N 3.392 123.555 120.200 -0.062 0.000 2.281 427 E HA 0.632 4.981 4.350 -0.001 0.000 0.262 427 E C -1.238 175.330 176.600 -0.054 0.000 0.933 427 E CA -1.019 55.346 56.400 -0.059 0.000 0.809 427 E CB 1.968 31.646 29.700 -0.035 0.000 1.242 427 E HN 0.582 nan 8.360 nan 0.000 0.418 428 D N 0.367 120.726 120.400 -0.068 0.000 2.466 428 D HA 0.215 4.855 4.640 -0.001 0.000 0.262 428 D C 0.720 177.009 176.300 -0.019 0.000 1.177 428 D CA -0.366 53.607 54.000 -0.046 0.000 1.035 428 D CB 0.888 41.645 40.800 -0.073 0.000 1.105 428 D HN 0.505 nan 8.370 nan 0.000 0.551 429 A N -0.260 122.562 122.820 0.003 0.000 2.178 429 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 429 A C 1.274 178.880 177.584 0.037 0.000 1.157 429 A CA 1.149 53.208 52.037 0.037 0.000 0.689 429 A CB -0.459 18.569 19.000 0.046 0.000 0.787 429 A HN 0.511 nan 8.150 nan 0.000 0.465 430 D N -1.657 118.745 120.400 0.003 0.000 2.350 430 D HA 0.242 4.881 4.640 -0.001 0.000 0.213 430 D C 1.436 177.734 176.300 -0.004 0.000 1.031 430 D CA 1.125 55.124 54.000 -0.001 0.000 0.861 430 D CB 0.358 41.145 40.800 -0.023 0.000 0.926 430 D HN 0.556 nan 8.370 nan 0.000 0.520 431 G N 1.341 110.136 108.800 -0.007 0.000 2.176 431 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.232 431 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.232 431 G C 0.310 175.183 174.900 -0.045 0.000 0.986 431 G CA -0.481 44.619 45.100 -0.001 0.000 0.643 431 G HN 0.259 nan 8.290 nan 0.000 0.522 432 R N 0.296 120.727 120.500 -0.114 0.000 2.421 432 R HA 0.370 4.709 4.340 -0.001 0.000 0.305 432 R C 0.515 176.720 176.300 -0.159 0.000 1.039 432 R CA -0.046 55.935 56.100 -0.199 0.000 1.003 432 R CB 0.533 30.539 30.300 -0.489 0.000 0.959 432 R HN 0.353 nan 8.270 nan 0.000 0.427 433 I N 5.182 125.706 120.570 -0.078 0.000 2.436 433 I HA -0.067 4.102 4.170 -0.001 0.000 0.289 433 I C 1.396 177.512 176.117 -0.002 0.000 1.083 433 I CA 0.126 61.402 61.300 -0.040 0.000 1.372 433 I CB 0.655 38.645 38.000 -0.017 0.000 1.408 433 I HN 0.566 nan 8.210 nan 0.000 0.516 434 L N 5.959 127.165 121.223 -0.028 0.000 2.298 434 L HA 0.176 4.515 4.340 -0.001 0.000 0.209 434 L C -0.067 176.764 176.870 -0.064 0.000 1.084 434 L CA 0.272 55.133 54.840 0.035 0.000 0.816 434 L CB 0.107 42.156 42.059 -0.017 0.000 0.967 434 L HN 0.595 nan 8.230 nan 0.000 0.460 435 W N -0.528 120.515 121.300 -0.428 0.000 3.818 435 W HA 0.427 5.086 4.660 -0.001 0.000 0.283 435 W C -2.098 174.224 176.519 -0.329 0.000 1.265 435 W CA -1.239 55.773 57.345 -0.554 0.000 1.226 435 W CB 0.993 29.729 29.460 -1.207 0.000 1.281 435 W HN -0.467 nan 8.180 nan 0.000 0.539 436 V N 7.257 126.926 119.914 -0.407 0.000 2.275 436 V HA 0.309 4.428 4.120 -0.001 0.000 0.272 436 V C -1.958 173.637 176.094 -0.831 0.000 1.028 436 V CA -1.887 60.098 62.300 -0.526 0.000 0.810 436 V CB 0.977 32.559 31.823 -0.401 0.000 1.043 436 V HN 0.288 nan 8.190 nan 0.000 0.453 437 P HA 0.091 nan 4.420 nan 0.000 0.260 437 P C 1.152 178.103 177.300 -0.582 0.000 1.172 437 P CA 1.748 63.801 63.100 -1.744 0.000 0.760 437 P CB 0.488 30.800 31.700 -2.312 0.000 0.773 438 G N 2.240 110.982 108.800 -0.096 0.000 2.205 438 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.261 438 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.261 438 G C 0.534 175.512 174.900 0.131 0.000 0.980 438 G CA 0.352 45.581 45.100 0.215 0.000 0.632 438 G HN 0.507 nan 8.290 nan 0.000 0.533 439 L N -2.282 118.923 121.223 -0.031 0.000 2.713 439 L HA 0.553 4.892 4.340 -0.001 0.000 0.223 439 L C 0.569 177.362 176.870 -0.128 0.000 1.040 439 L CA 0.478 55.224 54.840 -0.157 0.000 0.894 439 L CB 0.759 42.550 42.059 -0.446 0.000 1.361 439 L HN 0.072 nan 8.230 nan 0.000 0.490 440 K N 0.419 120.770 120.400 -0.081 0.000 2.589 440 K HA 0.411 4.731 4.320 -0.001 0.000 0.265 440 K C -1.679 175.007 176.600 0.145 0.000 0.935 440 K CA -0.354 55.922 56.287 -0.019 0.000 0.850 440 K CB 1.898 34.329 32.500 -0.115 0.000 1.372 440 K HN -0.204 nan 8.250 nan 0.000 0.420 441 K N 1.072 121.572 120.400 0.167 0.000 2.203 441 K HA 0.552 4.871 4.320 -0.001 0.000 0.251 441 K C -0.327 176.399 176.600 0.211 0.000 0.944 441 K CA -0.910 55.553 56.287 0.294 0.000 0.829 441 K CB 1.775 34.418 32.500 0.239 0.000 1.125 441 K HN 0.783 nan 8.250 nan 0.000 0.430 442 S N 0.333 116.214 115.700 0.302 0.000 2.713 442 S HA 0.327 4.796 4.470 -0.001 0.000 0.277 442 S C 1.052 175.760 174.600 0.179 0.000 1.168 442 S CA -0.338 58.007 58.200 0.242 0.000 0.994 442 S CB 1.392 64.812 63.200 0.367 0.000 1.054 442 S HN 0.648 nan 8.310 nan 0.000 0.555 443 A N -0.326 122.517 122.820 0.039 0.000 2.216 443 A HA 0.199 4.518 4.320 -0.001 0.000 0.214 443 A C 1.211 178.672 177.584 -0.205 0.000 1.160 443 A CA 0.537 52.488 52.037 -0.143 0.000 0.725 443 A CB -1.059 17.767 19.000 -0.290 0.000 0.784 443 A HN 0.740 nan 8.150 nan 0.000 0.472 444 F N 0.384 120.411 119.950 0.129 0.000 2.811 444 F HA 0.135 4.662 4.527 -0.001 0.000 0.301 444 F C 1.110 176.993 175.800 0.139 0.000 1.151 444 F CA 0.075 58.163 58.000 0.146 0.000 1.412 444 F CB -0.040 39.064 39.000 0.173 0.000 1.113 444 F HN 0.263 nan 8.300 nan 0.000 0.579 445 E N 1.438 121.731 120.200 0.156 0.000 2.414 445 E HA 0.298 4.648 4.350 -0.001 0.000 0.263 445 E C 0.185 176.718 176.600 -0.111 0.000 1.000 445 E CA -0.416 55.803 56.400 -0.302 0.000 0.914 445 E CB 0.743 30.059 29.700 -0.639 0.000 0.948 445 E HN 0.182 nan 8.360 nan 0.000 0.444 446 A N 4.515 127.288 122.820 -0.079 0.000 2.498 446 A HA 0.020 4.340 4.320 -0.001 0.000 0.239 446 A C -0.021 177.686 177.584 0.205 0.000 1.068 446 A CA -0.123 51.999 52.037 0.141 0.000 0.766 446 A CB 0.478 19.661 19.000 0.305 0.000 1.003 446 A HN 0.601 nan 8.150 nan 0.000 0.497 447 Q N 0.645 120.525 119.800 0.133 0.000 2.180 447 Q HA 0.197 4.536 4.340 -0.001 0.000 0.241 447 Q C -0.376 175.478 176.000 -0.244 0.000 0.970 447 Q CA -0.857 54.918 55.803 -0.047 0.000 0.919 447 Q CB 0.783 29.479 28.738 -0.070 0.000 1.222 447 Q HN 0.768 nan 8.270 nan 0.000 0.482 448 N N 1.208 119.454 118.700 -0.757 0.000 2.508 448 N HA 0.039 4.778 4.740 -0.001 0.000 0.253 448 N C -0.408 174.976 175.510 -0.210 0.000 1.145 448 N CA 0.277 52.879 53.050 -0.747 0.000 0.973 448 N CB 0.064 37.949 38.487 -1.004 0.000 1.305 448 N HN 0.347 nan 8.380 nan 0.000 0.506 449 R N 1.429 121.923 120.500 -0.009 0.000 2.629 449 R HA 0.240 4.579 4.340 -0.001 0.000 0.408 449 R C 0.679 176.995 176.300 0.027 0.000 1.057 449 R CA 0.121 56.223 56.100 0.003 0.000 1.119 449 R CB 0.450 30.757 30.300 0.012 0.000 1.403 449 R HN 0.578 nan 8.270 nan 0.000 0.576 450 G N 1.384 110.219 108.800 0.059 0.000 2.143 450 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.249 450 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.249 450 G C -0.026 174.869 174.900 -0.008 0.000 0.981 450 G CA -0.126 44.995 45.100 0.036 0.000 0.665 450 G HN 0.311 nan 8.290 nan 0.000 0.528 451 Q N -0.402 119.371 119.800 -0.044 0.000 2.361 451 Q HA 0.607 4.946 4.340 -0.001 0.000 0.276 451 Q C 1.659 177.495 176.000 -0.274 0.000 1.022 451 Q CA 0.671 56.345 55.803 -0.215 0.000 0.898 451 Q CB 0.870 29.353 28.738 -0.426 0.000 1.246 451 Q HN 0.702 nan 8.270 nan 0.000 0.410 452 A N 3.237 125.925 122.820 -0.220 0.000 2.015 452 A HA -0.085 4.235 4.320 -0.001 0.000 0.219 452 A C 0.722 178.173 177.584 -0.222 0.000 1.163 452 A CA 1.264 53.196 52.037 -0.177 0.000 0.646 452 A CB 0.104 19.027 19.000 -0.128 0.000 0.806 452 A HN 0.592 nan 8.150 nan 0.000 0.448 453 R N -1.963 118.338 120.500 -0.332 0.000 2.594 453 R HA 0.499 4.839 4.340 -0.001 0.000 0.265 453 R C -2.233 173.880 176.300 -0.310 0.000 1.070 453 R CA -0.531 55.438 56.100 -0.219 0.000 0.909 453 R CB 0.839 31.073 30.300 -0.110 0.000 1.243 453 R HN 0.206 nan 8.270 nan 0.000 0.455 454 Y N 2.468 122.842 120.300 0.123 0.000 2.562 454 Y HA 0.532 5.081 4.550 -0.001 0.000 0.343 454 Y C 0.306 176.292 175.900 0.144 0.000 1.025 454 Y CA -0.931 57.238 58.100 0.116 0.000 1.082 454 Y CB 1.952 40.442 38.460 0.050 0.000 1.264 454 Y HN 0.345 nan 8.280 nan 0.000 0.478 455 I N 3.723 124.435 120.570 0.238 0.000 2.331 455 I HA 0.198 4.368 4.170 -0.001 0.000 0.292 455 I C -1.115 175.024 176.117 0.036 0.000 0.998 455 I CA -0.567 60.751 61.300 0.031 0.000 1.267 455 I CB 0.720 38.699 38.000 -0.035 0.000 1.386 455 I HN 0.200 nan 8.210 nan 0.000 0.476 456 L N 7.394 128.609 121.223 -0.014 0.000 2.296 456 L HA 0.509 4.848 4.340 -0.001 0.000 0.286 456 L C -0.370 176.504 176.870 0.007 0.000 1.023 456 L CA -0.692 54.139 54.840 -0.015 0.000 0.812 456 L CB 1.267 43.306 42.059 -0.032 0.000 1.223 456 L HN 0.360 nan 8.230 nan 0.000 0.421 457 L N 3.027 124.273 121.223 0.039 0.000 2.346 457 L HA 0.614 4.953 4.340 -0.001 0.000 0.274 457 L C -0.106 176.876 176.870 0.186 0.000 1.007 457 L CA -0.471 54.430 54.840 0.102 0.000 0.818 457 L CB 1.860 43.970 42.059 0.084 0.000 1.284 457 L HN 0.655 nan 8.230 nan 0.000 0.424 458 Q N 1.827 121.807 119.800 0.301 0.000 2.359 458 Q HA 0.419 4.758 4.340 -0.001 0.000 0.274 458 Q C -2.088 174.212 176.000 0.500 0.000 1.074 458 Q CA -0.444 55.589 55.803 0.382 0.000 0.810 458 Q CB 1.809 30.679 28.738 0.220 0.000 1.342 458 Q HN 0.482 nan 8.270 nan 0.000 0.427 459 Y N 2.779 123.312 120.300 0.388 0.000 2.328 459 Y HA 0.576 5.125 4.550 -0.001 0.000 0.333 459 Y C -1.111 174.926 175.900 0.228 0.000 0.958 459 Y CA -0.369 57.886 58.100 0.258 0.000 1.167 459 Y CB 1.455 40.029 38.460 0.191 0.000 1.151 459 Y HN 0.748 nan 8.280 nan 0.000 0.470 460 Q N 4.353 124.067 119.800 -0.142 0.000 2.379 460 Q HA 0.741 5.080 4.340 -0.001 0.000 0.278 460 Q C -1.498 174.258 176.000 -0.406 0.000 1.068 460 Q CA -0.963 54.732 55.803 -0.180 0.000 0.816 460 Q CB 2.178 30.872 28.738 -0.073 0.000 1.387 460 Q HN 0.852 nan 8.270 nan 0.000 0.413 461 A N 2.200 124.650 122.820 -0.618 0.000 2.351 461 A HA 0.283 4.603 4.320 -0.001 0.000 0.257 461 A C 0.191 177.465 177.584 -0.518 0.000 1.087 461 A CA -0.211 51.209 52.037 -1.028 0.000 0.798 461 A CB 0.337 18.708 19.000 -1.049 0.000 1.033 461 A HN 0.956 nan 8.150 nan 0.000 0.488 462 M N 1.564 120.889 119.600 -0.459 0.000 2.628 462 M HA 0.036 4.516 4.480 -0.001 0.000 0.232 462 M C 0.519 176.692 176.300 -0.212 0.000 1.128 462 M CA 0.272 55.414 55.300 -0.264 0.000 1.040 462 M CB -0.606 31.871 32.600 -0.204 0.000 1.608 462 M HN 0.765 nan 8.290 nan 0.000 0.507 463 N N -0.952 117.600 118.700 -0.247 0.000 2.327 463 N HA 0.385 5.124 4.740 -0.001 0.000 0.285 463 N C -0.298 175.135 175.510 -0.128 0.000 1.299 463 N CA -0.045 52.906 53.050 -0.166 0.000 0.944 463 N CB 0.373 38.763 38.487 -0.163 0.000 1.067 463 N HN 0.008 nan 8.380 nan 0.000 0.514 464 S N 0.000 115.644 115.700 -0.094 0.000 2.498 464 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 464 S CA 0.000 58.159 58.200 -0.069 0.000 1.107 464 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 464 S HN 0.000 nan 8.310 nan 0.000 0.517