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 3cgz_1_C DATA FIRST_RESID 336 DATA SEQUENCE RELHPVAPLL DNLISALNKV YQRKGVNISM DISPEISFVG EQNDFVEVMG DATA SEQUENCE NVLDNACKYC LEFVEISARQ TDDHLHIFVE DDGPGIPHXX XXXXXXXXXX DATA SEQUENCE XXTLRPGQGV GLAVAREITE QYAGQIIASD SLLGGARMEV VFGRQH 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 336 R HA 0.000 nan 4.340 nan 0.000 0.208 336 R C 0.000 176.185 176.300 -0.192 0.000 0.893 336 R CA 0.000 56.020 56.100 -0.132 0.000 0.921 336 R CB 0.000 30.221 30.300 -0.131 0.000 0.687 337 E N 1.451 121.522 120.200 -0.216 0.000 2.212 337 E HA 0.570 4.922 4.350 0.003 0.000 0.270 337 E C -0.547 175.738 176.600 -0.523 0.000 0.956 337 E CA -0.923 55.294 56.400 -0.305 0.000 0.825 337 E CB 1.260 30.807 29.700 -0.255 0.000 1.167 337 E HN 0.177 nan 8.360 nan 0.000 0.400 338 L N 1.623 122.577 121.223 -0.450 0.000 2.476 338 L HA 0.218 4.560 4.340 0.003 0.000 0.255 338 L C -0.000 176.472 176.870 -0.662 0.000 1.218 338 L CA 0.207 54.780 54.840 -0.444 0.000 0.819 338 L CB 0.233 42.156 42.059 -0.227 0.000 1.119 338 L HN 0.546 nan 8.230 nan 0.000 0.485 339 H N -0.375 118.647 119.070 -0.080 0.000 3.277 339 H HA 0.247 4.804 4.556 0.003 0.000 0.329 339 H C -2.440 172.844 175.328 -0.073 0.000 1.034 339 H CA -1.882 54.136 56.048 -0.051 0.000 1.530 339 H CB 1.378 31.140 29.762 0.001 0.000 1.837 339 H HN 0.299 nan 8.280 nan 0.000 0.493 340 P HA -0.071 nan 4.420 nan 0.000 0.261 340 P C 1.282 178.562 177.300 -0.034 0.000 1.183 340 P CA 0.180 63.281 63.100 0.002 0.000 0.761 340 P CB 1.142 32.848 31.700 0.010 0.000 0.785 341 V N 4.461 124.329 119.914 -0.076 0.000 2.307 341 V HA -0.272 3.850 4.120 0.003 0.000 0.245 341 V C 2.325 178.397 176.094 -0.037 0.000 1.045 341 V CA 2.504 64.712 62.300 -0.153 0.000 1.024 341 V CB -1.512 30.223 31.823 -0.148 0.000 0.651 341 V HN 0.617 nan 8.190 nan 0.000 0.449 342 A N 0.863 123.688 122.820 0.009 0.000 1.869 342 A HA -0.217 4.104 4.320 0.003 0.000 0.218 342 A C 0.623 178.226 177.584 0.033 0.000 1.203 342 A CA 2.603 54.662 52.037 0.036 0.000 0.638 342 A CB -2.169 16.852 19.000 0.036 0.000 0.831 342 A HN 0.530 nan 8.150 nan 0.000 0.450 343 P HA -0.133 nan 4.420 nan 0.000 0.217 343 P C 1.267 178.580 177.300 0.022 0.000 1.148 343 P CA 0.924 64.036 63.100 0.021 0.000 0.828 343 P CB -0.135 31.575 31.700 0.017 0.000 0.783 344 L N -2.045 119.187 121.223 0.016 0.000 2.291 344 L HA -0.067 4.275 4.340 0.003 0.000 0.214 344 L C 2.047 178.964 176.870 0.078 0.000 1.120 344 L CA 0.934 55.791 54.840 0.029 0.000 0.799 344 L CB -0.502 41.548 42.059 -0.014 0.000 0.925 344 L HN 0.007 nan 8.230 nan 0.000 0.446 345 L N -1.422 119.855 121.223 0.090 0.000 2.513 345 L HA 0.005 4.347 4.340 0.003 0.000 0.222 345 L C 1.821 178.724 176.870 0.054 0.000 1.096 345 L CA -0.066 54.826 54.840 0.088 0.000 0.857 345 L CB -0.297 41.830 42.059 0.113 0.000 1.026 345 L HN 0.117 nan 8.230 nan 0.000 0.469 346 D N 0.630 121.057 120.400 0.046 0.000 2.116 346 D HA -0.218 4.424 4.640 0.003 0.000 0.193 346 D C 1.887 178.204 176.300 0.029 0.000 0.998 346 D CA 1.208 55.229 54.000 0.036 0.000 0.836 346 D CB -0.164 40.654 40.800 0.030 0.000 0.951 346 D HN 0.173 nan 8.370 nan 0.000 0.449 347 N N 0.368 119.083 118.700 0.025 0.000 2.043 347 N HA -0.088 4.654 4.740 0.003 0.000 0.193 347 N C 2.105 177.625 175.510 0.017 0.000 1.037 347 N CA 0.568 53.629 53.050 0.017 0.000 0.851 347 N CB -0.355 38.140 38.487 0.013 0.000 1.027 347 N HN 0.218 nan 8.380 nan 0.000 0.422 348 L N 0.534 121.768 121.223 0.018 0.000 2.042 348 L HA -0.143 4.198 4.340 0.003 0.000 0.210 348 L C 2.285 179.171 176.870 0.027 0.000 1.076 348 L CA 0.893 55.743 54.840 0.016 0.000 0.749 348 L CB -0.393 41.670 42.059 0.006 0.000 0.893 348 L HN 0.151 nan 8.230 nan 0.000 0.432 349 I N -0.867 119.723 120.570 0.033 0.000 2.252 349 I HA -0.289 3.882 4.170 0.003 0.000 0.245 349 I C 2.882 179.022 176.117 0.038 0.000 1.102 349 I CA 1.342 62.666 61.300 0.041 0.000 1.385 349 I CB -0.274 37.752 38.000 0.043 0.000 1.064 349 I HN 0.226 nan 8.210 nan 0.000 0.414 350 S N 0.711 116.428 115.700 0.029 0.000 2.370 350 S HA -0.228 4.244 4.470 0.003 0.000 0.226 350 S C 2.198 176.808 174.600 0.016 0.000 1.033 350 S CA 1.602 59.815 58.200 0.021 0.000 1.011 350 S CB -0.222 62.987 63.200 0.016 0.000 0.852 350 S HN 0.466 nan 8.310 nan 0.000 0.457 351 A N 1.352 124.181 122.820 0.014 0.000 1.873 351 A HA 0.103 4.424 4.320 0.003 0.000 0.215 351 A C 2.253 179.841 177.584 0.007 0.000 1.186 351 A CA 1.429 53.468 52.037 0.002 0.000 0.616 351 A CB -0.827 18.172 19.000 -0.001 0.000 0.823 351 A HN 0.578 nan 8.150 nan 0.000 0.442 352 L N -0.118 121.133 121.223 0.048 0.000 2.083 352 L HA -0.188 4.153 4.340 0.003 0.000 0.209 352 L C 2.178 179.128 176.870 0.133 0.000 1.083 352 L CA 1.026 55.939 54.840 0.123 0.000 0.752 352 L CB -0.691 41.468 42.059 0.167 0.000 0.899 352 L HN 0.385 nan 8.230 nan 0.000 0.433 353 N N 0.413 119.160 118.700 0.079 0.000 2.272 353 N HA -0.177 4.565 4.740 0.003 0.000 0.185 353 N C 1.717 177.245 175.510 0.030 0.000 1.014 353 N CA 1.267 54.354 53.050 0.062 0.000 0.870 353 N CB -0.019 38.490 38.487 0.037 0.000 0.975 353 N HN 0.458 nan 8.380 nan 0.000 0.433 354 K N 0.180 120.578 120.400 -0.003 0.000 2.098 354 K HA 0.088 4.410 4.320 0.003 0.000 0.203 354 K C 2.028 178.568 176.600 -0.100 0.000 1.051 354 K CA 0.321 56.584 56.287 -0.039 0.000 0.957 354 K CB 0.109 32.585 32.500 -0.040 0.000 0.738 354 K HN -0.091 nan 8.250 nan 0.000 0.447 355 V N 0.608 120.419 119.914 -0.172 0.000 2.343 355 V HA -0.226 3.895 4.120 0.003 0.000 0.247 355 V C 1.176 176.932 176.094 -0.562 0.000 1.051 355 V CA 1.636 63.693 62.300 -0.405 0.000 1.036 355 V CB -0.423 31.050 31.823 -0.583 0.000 0.654 355 V HN 0.277 nan 8.190 nan 0.000 0.451 356 Y N -0.631 119.649 120.300 -0.034 0.000 2.625 356 Y HA 0.199 4.751 4.550 0.003 0.000 0.285 356 Y C 2.123 177.997 175.900 -0.042 0.000 1.168 356 Y CA -0.248 57.827 58.100 -0.041 0.000 1.250 356 Y CB 0.037 38.470 38.460 -0.045 0.000 1.130 356 Y HN 0.129 nan 8.280 nan 0.000 0.526 357 Q N 1.212 121.024 119.800 0.021 0.000 2.096 357 Q HA -0.199 4.143 4.340 0.003 0.000 0.204 357 Q C 1.808 177.811 176.000 0.006 0.000 0.982 357 Q CA 1.617 57.425 55.803 0.008 0.000 0.850 357 Q CB 0.141 28.869 28.738 -0.017 0.000 0.901 357 Q HN 0.366 nan 8.270 nan 0.000 0.422 358 R N 0.728 121.227 120.500 -0.001 0.000 2.083 358 R HA -0.123 4.218 4.340 0.003 0.000 0.237 358 R C 2.314 178.620 176.300 0.010 0.000 1.137 358 R CA 1.643 57.742 56.100 -0.001 0.000 0.951 358 R CB -0.717 29.578 30.300 -0.009 0.000 0.851 358 R HN 0.334 nan 8.270 nan 0.000 0.434 359 K N -0.209 120.214 120.400 0.038 0.000 2.209 359 K HA -0.129 4.193 4.320 0.003 0.000 0.204 359 K C 0.638 177.233 176.600 -0.009 0.000 1.048 359 K CA 1.515 57.821 56.287 0.030 0.000 0.940 359 K CB -0.023 32.524 32.500 0.079 0.000 0.729 359 K HN 0.400 nan 8.250 nan 0.000 0.451 360 G N 0.329 109.125 108.800 -0.007 0.000 2.132 360 G HA2 -0.190 3.772 3.960 0.003 0.000 0.228 360 G HA3 -0.190 3.772 3.960 0.003 0.000 0.228 360 G C -0.132 174.711 174.900 -0.095 0.000 1.000 360 G CA 0.089 45.159 45.100 -0.050 0.000 0.693 360 G HN 0.177 nan 8.290 nan 0.000 0.515 361 V N 1.432 121.314 119.914 -0.054 0.000 2.673 361 V HA 0.370 4.491 4.120 0.003 0.000 0.303 361 V C 0.511 176.552 176.094 -0.089 0.000 1.046 361 V CA 0.380 62.624 62.300 -0.094 0.000 1.126 361 V CB 0.962 32.758 31.823 -0.045 0.000 0.934 361 V HN 0.761 nan 8.190 nan 0.000 0.487 362 N N 4.784 123.396 118.700 -0.145 0.000 2.483 362 N HA 0.452 5.194 4.740 0.003 0.000 0.267 362 N C -1.114 174.411 175.510 0.026 0.000 0.998 362 N CA -0.615 52.397 53.050 -0.063 0.000 0.918 362 N CB 1.277 39.705 38.487 -0.098 0.000 1.215 362 N HN 0.533 nan 8.380 nan 0.000 0.500 363 I N 1.391 121.988 120.570 0.045 0.000 2.331 363 I HA 0.307 4.478 4.170 0.003 0.000 0.292 363 I C 0.197 176.362 176.117 0.080 0.000 0.998 363 I CA -0.619 60.721 61.300 0.067 0.000 1.267 363 I CB 1.213 39.245 38.000 0.053 0.000 1.386 363 I HN 0.654 nan 8.210 nan 0.000 0.476 364 S N 7.052 122.810 115.700 0.097 0.000 2.536 364 S HA 0.809 5.280 4.470 0.003 0.000 0.298 364 S C -0.639 174.009 174.600 0.080 0.000 1.083 364 S CA -0.883 57.370 58.200 0.088 0.000 0.995 364 S CB 2.432 65.691 63.200 0.099 0.000 1.058 364 S HN 0.694 nan 8.310 nan 0.000 0.488 365 M N 2.281 121.924 119.600 0.072 0.000 2.326 365 M HA 0.506 4.987 4.480 0.003 0.000 0.292 365 M C -2.298 174.043 176.300 0.069 0.000 1.081 365 M CA -0.276 55.069 55.300 0.075 0.000 0.919 365 M CB 1.821 34.465 32.600 0.074 0.000 1.634 365 M HN 0.667 nan 8.290 nan 0.000 0.451 366 D N 6.918 127.363 120.400 0.075 0.000 2.378 366 D HA 0.462 5.103 4.640 0.003 0.000 0.265 366 D C -1.097 175.250 176.300 0.079 0.000 1.229 366 D CA 0.140 54.180 54.000 0.066 0.000 0.914 366 D CB 1.092 41.924 40.800 0.053 0.000 1.140 366 D HN 0.574 nan 8.370 nan 0.000 0.516 367 I N 0.777 121.393 120.570 0.076 0.000 2.447 367 I HA 0.148 4.320 4.170 0.003 0.000 0.287 367 I C 0.496 176.651 176.117 0.063 0.000 1.023 367 I CA -0.728 60.623 61.300 0.084 0.000 1.083 367 I CB 2.111 40.167 38.000 0.094 0.000 1.245 367 I HN 0.040 nan 8.210 nan 0.000 0.434 368 S N 6.731 122.468 115.700 0.062 0.000 2.558 368 S HA 0.107 4.579 4.470 0.003 0.000 0.288 368 S C -1.525 173.098 174.600 0.039 0.000 1.318 368 S CA -0.599 57.629 58.200 0.047 0.000 1.056 368 S CB 0.794 64.022 63.200 0.047 0.000 0.853 368 S HN 0.391 nan 8.310 nan 0.000 0.505 369 P HA -0.089 nan 4.420 nan 0.000 0.222 369 P C 1.049 178.360 177.300 0.018 0.000 1.147 369 P CA 0.985 64.098 63.100 0.023 0.000 0.790 369 P CB -0.008 31.703 31.700 0.019 0.000 0.780 370 E N -0.775 119.439 120.200 0.022 0.000 2.347 370 E HA -0.063 4.288 4.350 0.003 0.000 0.196 370 E C 0.484 177.098 176.600 0.023 0.000 1.008 370 E CA 0.338 56.750 56.400 0.020 0.000 0.852 370 E CB -0.343 29.371 29.700 0.024 0.000 0.783 370 E HN 0.101 nan 8.360 nan 0.000 0.505 371 I N 3.281 123.871 120.570 0.033 0.000 2.517 371 I HA 0.034 4.206 4.170 0.003 0.000 0.285 371 I C 0.415 176.538 176.117 0.009 0.000 1.106 371 I CA 0.158 61.481 61.300 0.039 0.000 1.402 371 I CB 0.304 38.342 38.000 0.062 0.000 1.399 371 I HN 0.146 nan 8.210 nan 0.000 0.535 372 S N 6.600 122.301 115.700 0.002 0.000 2.704 372 S HA 0.751 5.222 4.470 0.003 0.000 0.296 372 S C -0.895 173.695 174.600 -0.017 0.000 1.138 372 S CA -0.810 57.376 58.200 -0.024 0.000 0.875 372 S CB 2.740 65.919 63.200 -0.034 0.000 1.151 372 S HN 0.362 nan 8.310 nan 0.000 0.500 373 F N 0.702 120.519 119.950 -0.221 0.000 2.551 373 F HA 0.780 5.308 4.527 0.003 0.000 0.316 373 F C -1.562 174.190 175.800 -0.079 0.000 1.089 373 F CA -0.834 57.005 58.000 -0.270 0.000 0.915 373 F CB 1.770 40.371 39.000 -0.664 0.000 1.186 373 F HN 0.528 nan 8.300 nan 0.000 0.456 374 V N 5.019 124.306 119.914 -1.046 0.000 2.540 374 V HA 0.947 5.068 4.120 0.003 0.000 0.302 374 V C 0.052 175.513 176.094 -1.055 0.000 1.035 374 V CA 0.073 61.915 62.300 -0.764 0.000 0.873 374 V CB 0.816 32.410 31.823 -0.382 0.000 0.992 374 V HN 1.305 nan 8.190 nan 0.000 0.428 375 G N 3.864 112.364 108.800 -0.501 0.000 2.347 375 G HA2 0.012 3.974 3.960 0.003 0.000 0.341 375 G HA3 0.012 3.974 3.960 0.003 0.000 0.341 375 G C -0.898 174.160 174.900 0.263 0.000 1.287 375 G CA -1.015 44.052 45.100 -0.055 0.000 0.984 375 G HN 0.646 nan 8.290 nan 0.000 0.526 376 E N 0.512 120.972 120.200 0.434 0.000 2.493 376 E HA 0.039 4.391 4.350 0.003 0.000 0.255 376 E C 1.410 178.233 176.600 0.371 0.000 0.999 376 E CA 0.367 56.979 56.400 0.353 0.000 0.934 376 E CB 1.179 31.061 29.700 0.303 0.000 0.940 376 E HN 0.602 nan 8.360 nan 0.000 0.473 377 Q N 4.078 123.932 119.800 0.090 0.000 2.096 377 Q HA -0.253 4.088 4.340 0.003 0.000 0.204 377 Q C 1.065 177.040 176.000 -0.042 0.000 0.982 377 Q CA 1.484 57.206 55.803 -0.134 0.000 0.850 377 Q CB 0.144 28.669 28.738 -0.355 0.000 0.901 377 Q HN 0.500 nan 8.270 nan 0.000 0.422 378 N N 0.791 119.498 118.700 0.012 0.000 2.381 378 N HA -0.112 4.630 4.740 0.003 0.000 0.182 378 N C 1.044 176.567 175.510 0.022 0.000 1.025 378 N CA 1.045 54.103 53.050 0.014 0.000 0.888 378 N CB -0.131 38.373 38.487 0.029 0.000 0.965 378 N HN 0.330 nan 8.380 nan 0.000 0.438 379 D N 0.298 120.745 120.400 0.077 0.000 2.117 379 D HA -0.097 4.544 4.640 0.003 0.000 0.198 379 D C 1.663 177.916 176.300 -0.078 0.000 0.982 379 D CA 0.466 54.520 54.000 0.091 0.000 0.828 379 D CB -0.286 40.693 40.800 0.299 0.000 0.967 379 D HN 0.169 nan 8.370 nan 0.000 0.464 380 F N 1.454 121.115 119.950 -0.481 0.000 2.134 380 F HA -0.194 4.335 4.527 0.003 0.000 0.299 380 F C 2.185 177.757 175.800 -0.379 0.000 1.097 380 F CA 0.985 58.499 58.000 -0.810 0.000 1.264 380 F CB -0.207 37.878 39.000 -1.525 0.000 1.001 380 F HN -0.231 nan 8.300 nan 0.000 0.479 381 V N 0.256 120.068 119.914 -0.171 0.000 2.490 381 V HA -0.281 3.841 4.120 0.003 0.000 0.250 381 V C 2.327 178.328 176.094 -0.154 0.000 1.061 381 V CA 2.177 64.394 62.300 -0.138 0.000 1.064 381 V CB -0.706 31.094 31.823 -0.038 0.000 0.670 381 V HN 0.438 nan 8.190 nan 0.000 0.461 382 E N -0.020 120.111 120.200 -0.116 0.000 2.072 382 E HA -0.151 4.201 4.350 0.003 0.000 0.190 382 E C 2.232 178.770 176.600 -0.102 0.000 0.982 382 E CA 1.240 57.594 56.400 -0.076 0.000 0.803 382 E CB 0.072 29.756 29.700 -0.027 0.000 0.755 382 E HN 0.392 nan 8.360 nan 0.000 0.453 383 V N 1.138 120.970 119.914 -0.136 0.000 2.261 383 V HA -0.272 3.850 4.120 0.003 0.000 0.246 383 V C 2.424 178.400 176.094 -0.197 0.000 1.047 383 V CA 1.569 63.786 62.300 -0.138 0.000 1.015 383 V CB -0.347 31.430 31.823 -0.076 0.000 0.642 383 V HN 0.424 nan 8.190 nan 0.000 0.446 384 M N 0.370 119.765 119.600 -0.342 0.000 2.296 384 M HA -0.035 4.446 4.480 0.003 0.000 0.265 384 M C 2.235 178.434 176.300 -0.169 0.000 1.064 384 M CA 1.674 56.784 55.300 -0.316 0.000 1.109 384 M CB -1.936 30.348 32.600 -0.526 0.000 1.396 384 M HN 0.431 nan 8.290 nan 0.000 0.430 385 G N 0.267 108.983 108.800 -0.140 0.000 2.418 385 G HA2 -0.275 3.686 3.960 0.003 0.000 0.217 385 G HA3 -0.275 3.686 3.960 0.003 0.000 0.217 385 G C 1.531 176.404 174.900 -0.044 0.000 1.158 385 G CA 1.214 46.272 45.100 -0.070 0.000 0.771 385 G HN 0.456 nan 8.290 nan 0.000 0.545 386 N N 0.104 118.771 118.700 -0.055 0.000 2.142 386 N HA -0.089 4.652 4.740 0.003 0.000 0.186 386 N C 2.208 177.701 175.510 -0.029 0.000 1.023 386 N CA 1.340 54.370 53.050 -0.033 0.000 0.852 386 N CB -0.299 38.165 38.487 -0.038 0.000 0.998 386 N HN 0.134 nan 8.380 nan 0.000 0.424 387 V N 0.933 120.815 119.914 -0.054 0.000 2.307 387 V HA -0.156 3.966 4.120 0.003 0.000 0.245 387 V C 2.362 178.444 176.094 -0.020 0.000 1.045 387 V CA 1.247 63.522 62.300 -0.041 0.000 1.024 387 V CB -0.528 31.253 31.823 -0.071 0.000 0.651 387 V HN 0.327 nan 8.190 nan 0.000 0.449 388 L N -0.037 121.169 121.223 -0.029 0.000 2.056 388 L HA -0.196 4.146 4.340 0.003 0.000 0.207 388 L C 2.348 179.211 176.870 -0.011 0.000 1.078 388 L CA 2.101 56.935 54.840 -0.011 0.000 0.749 388 L CB -0.620 41.435 42.059 -0.007 0.000 0.901 388 L HN 0.428 nan 8.230 nan 0.000 0.433 389 D N 0.113 120.516 120.400 0.005 0.000 2.117 389 D HA -0.235 4.406 4.640 0.003 0.000 0.197 389 D C 1.904 178.173 176.300 -0.052 0.000 0.987 389 D CA 1.341 55.353 54.000 0.021 0.000 0.829 389 D CB 0.047 40.889 40.800 0.069 0.000 0.961 389 D HN 0.147 nan 8.370 nan 0.000 0.460 390 N N -0.346 118.348 118.700 -0.010 0.000 2.061 390 N HA -0.195 4.547 4.740 0.003 0.000 0.193 390 N C 1.631 177.174 175.510 0.056 0.000 1.030 390 N CA 1.981 55.051 53.050 0.033 0.000 0.856 390 N CB -0.359 38.184 38.487 0.093 0.000 1.023 390 N HN 0.235 nan 8.380 nan 0.000 0.424 391 A N -0.328 122.510 122.820 0.029 0.000 1.902 391 A HA -0.116 4.205 4.320 0.003 0.000 0.217 391 A C 2.608 180.146 177.584 -0.076 0.000 1.181 391 A CA 1.417 53.473 52.037 0.030 0.000 0.623 391 A CB -1.100 17.913 19.000 0.022 0.000 0.818 391 A HN 0.588 nan 8.150 nan 0.000 0.443 392 C N -0.646 118.527 119.300 -0.213 0.000 2.422 392 C HA -0.055 4.406 4.460 0.003 0.000 0.279 392 C C 2.688 177.314 174.990 -0.607 0.000 1.305 392 C CA 1.254 59.990 59.018 -0.469 0.000 1.757 392 C CB -1.019 26.250 27.740 -0.786 0.000 1.962 392 C HN 0.599 nan 8.230 nan 0.000 0.499 393 K N -0.634 119.462 120.400 -0.507 0.000 2.062 393 K HA -0.074 4.247 4.320 0.003 0.000 0.205 393 K C 1.547 177.891 176.600 -0.427 0.000 1.051 393 K CA 1.490 57.483 56.287 -0.490 0.000 0.941 393 K CB -0.200 31.992 32.500 -0.513 0.000 0.719 393 K HN 0.604 nan 8.250 nan 0.000 0.440 394 Y N 0.475 120.704 120.300 -0.119 0.000 2.517 394 Y HA -0.025 4.527 4.550 0.003 0.000 0.281 394 Y C 1.606 177.469 175.900 -0.061 0.000 1.125 394 Y CA -0.526 57.531 58.100 -0.072 0.000 1.283 394 Y CB -0.096 38.333 38.460 -0.051 0.000 1.042 394 Y HN 0.157 nan 8.280 nan 0.000 0.547 395 C N -0.520 118.804 119.300 0.040 0.000 2.639 395 C HA 0.204 4.666 4.460 0.003 0.000 0.360 395 C C 1.714 176.702 174.990 -0.004 0.000 1.351 395 C CA -1.041 57.992 59.018 0.025 0.000 2.408 395 C CB 0.403 28.140 27.740 -0.004 0.000 2.517 395 C HN 0.507 nan 8.230 nan 0.000 0.696 396 L N 0.816 122.049 121.223 0.018 0.000 2.269 396 L HA 0.256 4.597 4.340 0.003 0.000 0.200 396 L C 2.209 179.041 176.870 -0.063 0.000 1.069 396 L CA 2.269 57.109 54.840 -0.000 0.000 0.804 396 L CB -0.503 41.580 42.059 0.041 0.000 0.987 396 L HN 0.989 nan 8.230 nan 0.000 0.468 397 E N -3.402 116.738 120.200 -0.099 0.000 2.629 397 E HA 0.106 4.457 4.350 0.003 0.000 0.203 397 E C -0.401 175.872 176.600 -0.545 0.000 0.939 397 E CA -0.263 55.932 56.400 -0.342 0.000 1.439 397 E CB -0.039 29.364 29.700 -0.495 0.000 1.490 397 E HN 0.176 nan 8.360 nan 0.000 0.804 398 F N 1.291 121.240 119.950 -0.001 0.000 2.532 398 F HA 0.631 5.159 4.527 0.001 0.000 0.321 398 F C -0.513 175.288 175.800 0.002 0.000 1.089 398 F CA -1.236 56.767 58.000 0.004 0.000 0.926 398 F CB 2.459 41.464 39.000 0.009 0.000 1.168 398 F HN -0.235 nan 8.300 nan 0.000 0.459 399 V N 2.219 122.248 119.914 0.193 0.000 2.668 399 V HA 0.376 4.498 4.120 0.003 0.000 0.304 399 V C -0.881 175.287 176.094 0.124 0.000 1.071 399 V CA -0.900 61.471 62.300 0.117 0.000 0.894 399 V CB 2.008 33.864 31.823 0.054 0.000 1.008 399 V HN 0.737 nan 8.190 nan 0.000 0.425 400 E N 4.974 125.239 120.200 0.107 0.000 2.199 400 E HA 0.686 5.037 4.350 0.003 0.000 0.269 400 E C -1.324 175.337 176.600 0.101 0.000 0.899 400 E CA -0.727 55.730 56.400 0.096 0.000 0.772 400 E CB 3.115 32.859 29.700 0.073 0.000 1.155 400 E HN 0.518 nan 8.360 nan 0.000 0.408 401 I N 1.829 122.462 120.570 0.104 0.000 2.465 401 I HA 0.332 4.503 4.170 0.003 0.000 0.291 401 I C -0.072 176.134 176.117 0.148 0.000 1.014 401 I CA -0.443 60.933 61.300 0.126 0.000 1.093 401 I CB 1.766 39.830 38.000 0.106 0.000 1.267 401 I HN 0.541 nan 8.210 nan 0.000 0.431 402 S N 4.048 119.878 115.700 0.218 0.000 2.685 402 S HA 0.994 5.466 4.470 0.003 0.000 0.282 402 S C -0.915 173.902 174.600 0.362 0.000 1.159 402 S CA -0.770 57.579 58.200 0.249 0.000 0.833 402 S CB 2.483 65.810 63.200 0.212 0.000 1.151 402 S HN 0.927 nan 8.310 nan 0.000 0.485 403 A N 0.352 123.386 122.820 0.357 0.000 2.612 403 A HA 0.917 5.239 4.320 0.003 0.000 0.293 403 A C -1.497 176.294 177.584 0.345 0.000 1.075 403 A CA -0.902 51.342 52.037 0.344 0.000 0.680 403 A CB 1.442 20.566 19.000 0.206 0.000 1.279 403 A HN 0.701 nan 8.150 nan 0.000 0.411 404 R N 0.369 121.079 120.500 0.350 0.000 2.668 404 R HA 0.528 4.870 4.340 0.003 0.000 0.272 404 R C -1.391 175.074 176.300 0.275 0.000 1.019 404 R CA -0.490 55.775 56.100 0.276 0.000 0.894 404 R CB 2.005 32.474 30.300 0.281 0.000 1.228 404 R HN 0.892 nan 8.270 nan 0.000 0.460 405 Q N 0.510 120.438 119.800 0.213 0.000 2.345 405 Q HA 0.579 4.921 4.340 0.003 0.000 0.268 405 Q C -0.321 175.810 176.000 0.219 0.000 1.054 405 Q CA -0.725 55.220 55.803 0.238 0.000 0.835 405 Q CB 2.843 31.674 28.738 0.156 0.000 1.339 405 Q HN 0.773 nan 8.270 nan 0.000 0.447 406 T N -3.057 111.664 114.554 0.279 0.000 2.858 406 T HA 0.202 4.553 4.350 0.003 0.000 0.285 406 T C 0.573 175.390 174.700 0.195 0.000 1.052 406 T CA -0.622 61.621 62.100 0.240 0.000 1.009 406 T CB 1.169 70.246 68.868 0.348 0.000 1.241 406 T HN 0.582 nan 8.240 nan 0.000 0.542 407 D N 0.181 120.677 120.400 0.161 0.000 2.127 407 D HA -0.199 4.443 4.640 0.003 0.000 0.190 407 D C 1.157 177.497 176.300 0.066 0.000 1.000 407 D CA 1.904 55.962 54.000 0.096 0.000 0.839 407 D CB -0.098 40.748 40.800 0.076 0.000 0.955 407 D HN 0.655 nan 8.370 nan 0.000 0.446 408 D N -2.108 118.332 120.400 0.068 0.000 2.431 408 D HA 0.099 4.741 4.640 0.003 0.000 0.213 408 D C -0.907 175.194 176.300 -0.332 0.000 1.130 408 D CA -0.091 53.828 54.000 -0.136 0.000 0.834 408 D CB 0.102 40.759 40.800 -0.238 0.000 0.985 408 D HN 0.309 nan 8.370 nan 0.000 0.504 409 H N -0.834 118.307 119.070 0.118 0.000 2.768 409 H HA 0.544 5.102 4.556 0.003 0.000 0.371 409 H C -1.186 174.214 175.328 0.120 0.000 1.151 409 H CA -0.914 55.184 56.048 0.084 0.000 1.165 409 H CB 1.917 31.677 29.762 -0.003 0.000 1.722 409 H HN -0.092 nan 8.280 nan 0.000 0.543 410 L N 2.439 123.783 121.223 0.202 0.000 2.313 410 L HA 0.423 4.764 4.340 0.003 0.000 0.283 410 L C -1.196 175.730 176.870 0.094 0.000 1.013 410 L CA -0.420 54.561 54.840 0.234 0.000 0.816 410 L CB 0.523 42.754 42.059 0.287 0.000 1.236 410 L HN 0.694 nan 8.230 nan 0.000 0.419 411 H N 5.973 125.102 119.070 0.098 0.000 2.551 411 H HA 0.589 5.147 4.556 0.002 0.000 0.321 411 H C -0.675 174.432 175.328 -0.369 0.000 1.028 411 H CA -0.578 55.366 56.048 -0.174 0.000 1.215 411 H CB 1.095 30.724 29.762 -0.221 0.000 1.414 411 H HN 0.403 nan 8.280 nan 0.000 0.480 412 I N 4.304 124.706 120.570 -0.280 0.000 2.404 412 I HA 0.248 4.420 4.170 0.003 0.000 0.293 412 I C -0.454 175.406 176.117 -0.429 0.000 0.992 412 I CA -0.705 60.483 61.300 -0.188 0.000 1.149 412 I CB 0.480 38.523 38.000 0.073 0.000 1.315 412 I HN 0.440 nan 8.210 nan 0.000 0.446 413 F N 5.026 125.050 119.950 0.123 0.000 2.458 413 F HA 0.573 5.101 4.527 0.002 0.000 0.336 413 F C 0.154 175.991 175.800 0.062 0.000 1.114 413 F CA -0.958 57.092 58.000 0.083 0.000 0.987 413 F CB 1.874 40.918 39.000 0.073 0.000 1.130 413 F HN -0.002 nan 8.300 nan 0.000 0.458 414 V N 3.018 123.051 119.914 0.198 0.000 2.443 414 V HA 0.380 4.502 4.120 0.003 0.000 0.293 414 V C -0.594 175.567 176.094 0.113 0.000 1.021 414 V CA -0.848 61.527 62.300 0.125 0.000 0.848 414 V CB 1.497 33.359 31.823 0.065 0.000 0.998 414 V HN 0.745 nan 8.190 nan 0.000 0.424 415 E N 3.173 123.434 120.200 0.103 0.000 2.227 415 E HA 0.676 5.027 4.350 0.003 0.000 0.268 415 E C -1.410 175.236 176.600 0.077 0.000 0.907 415 E CA -0.817 55.631 56.400 0.080 0.000 0.786 415 E CB 2.659 32.399 29.700 0.067 0.000 1.191 415 E HN 0.916 nan 8.360 nan 0.000 0.411 416 D N -0.619 119.823 120.400 0.069 0.000 2.552 416 D HA 0.183 4.825 4.640 0.003 0.000 0.239 416 D C -0.640 175.711 176.300 0.084 0.000 1.139 416 D CA -0.786 53.264 54.000 0.083 0.000 0.914 416 D CB 1.046 41.890 40.800 0.073 0.000 1.461 416 D HN 0.327 nan 8.370 nan 0.000 0.462 417 D N -0.227 120.242 120.400 0.116 0.000 2.587 417 D HA 0.241 4.882 4.640 0.003 0.000 0.233 417 D C 0.672 177.027 176.300 0.091 0.000 1.213 417 D CA -0.563 53.505 54.000 0.114 0.000 0.827 417 D CB -0.076 40.843 40.800 0.197 0.000 1.006 417 D HN 0.456 nan 8.370 nan 0.000 0.490 418 G N 0.869 109.715 108.800 0.076 0.000 2.509 418 G HA2 0.431 4.392 3.960 0.003 0.000 0.269 418 G HA3 0.431 4.392 3.960 0.003 0.000 0.269 418 G C -2.405 172.525 174.900 0.050 0.000 1.416 418 G CA -1.232 43.911 45.100 0.073 0.000 1.052 418 G HN 0.056 nan 8.290 nan 0.000 0.542 419 P HA 0.179 nan 4.420 nan 0.000 0.270 419 P C 0.455 177.747 177.300 -0.013 0.000 1.223 419 P CA 0.052 63.163 63.100 0.018 0.000 0.785 419 P CB 0.564 32.276 31.700 0.020 0.000 0.923 420 G N 1.282 110.076 108.800 -0.010 0.000 2.634 420 G HA2 0.451 4.412 3.960 0.003 0.000 0.255 420 G HA3 0.451 4.412 3.960 0.003 0.000 0.255 420 G C 0.269 175.121 174.900 -0.080 0.000 1.205 420 G CA -0.837 44.252 45.100 -0.019 0.000 0.884 420 G HN 0.627 nan 8.290 nan 0.000 0.549 421 I N -1.138 119.359 120.570 -0.121 0.000 2.577 421 I HA 0.477 4.649 4.170 0.003 0.000 0.300 421 I C -2.049 173.860 176.117 -0.346 0.000 0.990 421 I CA -2.463 58.698 61.300 -0.232 0.000 1.283 421 I CB 1.750 39.597 38.000 -0.255 0.000 1.411 421 I HN 0.229 nan 8.210 nan 0.000 0.515 422 P HA 0.191 nan 4.420 nan 0.000 0.271 422 P C -1.064 175.977 177.300 -0.432 0.000 1.218 422 P CA 0.464 63.411 63.100 -0.255 0.000 0.780 422 P CB 0.747 32.358 31.700 -0.148 0.000 0.901 439 L N 1.138 122.356 121.223 -0.009 0.000 2.710 439 L HA 0.731 5.073 4.340 0.003 0.000 0.260 439 L C -1.076 175.759 176.870 -0.058 0.000 0.993 439 L CA -1.262 53.555 54.840 -0.039 0.000 0.877 439 L CB 2.654 44.685 42.059 -0.046 0.000 1.461 439 L HN 0.774 nan 8.230 nan 0.000 0.413 440 R N 0.265 120.687 120.500 -0.129 0.000 3.018 440 R HA 0.801 5.142 4.340 0.003 0.000 0.243 440 R C -2.893 173.242 176.300 -0.275 0.000 1.315 440 R CA -2.072 53.902 56.100 -0.210 0.000 1.039 440 R CB -0.631 29.435 30.300 -0.389 0.000 1.315 440 R HN 0.140 nan 8.270 nan 0.000 0.492 441 P HA 0.214 nan 4.420 nan 0.000 0.281 441 P C 0.013 177.124 177.300 -0.315 0.000 1.252 441 P CA -0.204 62.744 63.100 -0.253 0.000 0.778 441 P CB 1.342 32.951 31.700 -0.150 0.000 0.895 442 G N 2.830 111.503 108.800 -0.211 0.000 2.426 442 G HA2 -0.085 3.876 3.960 0.003 0.000 0.214 442 G HA3 -0.085 3.876 3.960 0.003 0.000 0.214 442 G C 0.206 175.030 174.900 -0.127 0.000 1.156 442 G CA 0.167 45.160 45.100 -0.179 0.000 0.802 442 G HN 0.633 nan 8.290 nan 0.000 0.534 443 Q N 0.283 120.021 119.800 -0.102 0.000 3.064 443 Q HA 0.547 4.888 4.340 0.003 0.000 0.258 443 Q C 0.043 176.016 176.000 -0.046 0.000 0.972 443 Q CA -0.776 54.989 55.803 -0.063 0.000 0.761 443 Q CB 0.966 29.674 28.738 -0.051 0.000 1.281 443 Q HN 0.123 nan 8.270 nan 0.000 0.455 444 G N 0.384 109.166 108.800 -0.031 0.000 2.588 444 G HA2 0.306 4.267 3.960 0.003 0.000 0.281 444 G HA3 0.306 4.267 3.960 0.003 0.000 0.281 444 G C 0.955 175.863 174.900 0.013 0.000 1.236 444 G CA -0.223 44.879 45.100 0.004 0.000 0.969 444 G HN 0.610 nan 8.290 nan 0.000 0.504 445 V N -1.582 118.344 119.914 0.020 0.000 3.241 445 V HA 0.084 4.205 4.120 0.003 0.000 0.269 445 V C 2.341 178.448 176.094 0.021 0.000 1.151 445 V CA 1.598 63.907 62.300 0.014 0.000 1.158 445 V CB -0.874 30.957 31.823 0.014 0.000 0.764 445 V HN 0.730 nan 8.190 nan 0.000 0.508 446 G N 0.693 109.517 108.800 0.040 0.000 2.470 446 G HA2 -0.060 3.902 3.960 0.003 0.000 0.220 446 G HA3 -0.060 3.902 3.960 0.003 0.000 0.220 446 G C 1.255 176.172 174.900 0.029 0.000 1.121 446 G CA 0.697 45.825 45.100 0.046 0.000 0.766 446 G HN 0.576 nan 8.290 nan 0.000 0.553 447 L N 0.741 121.974 121.223 0.018 0.000 2.791 447 L HA 0.326 4.668 4.340 0.003 0.000 0.239 447 L C 2.630 179.490 176.870 -0.016 0.000 1.203 447 L CA -0.029 54.809 54.840 -0.004 0.000 1.002 447 L CB 0.276 42.326 42.059 -0.014 0.000 1.295 447 L HN 0.226 nan 8.230 nan 0.000 0.504 448 A N 0.452 123.267 122.820 -0.007 0.000 1.873 448 A HA -0.177 4.145 4.320 0.003 0.000 0.218 448 A C 2.248 179.824 177.584 -0.012 0.000 1.193 448 A CA 2.076 54.108 52.037 -0.009 0.000 0.629 448 A CB -0.593 18.406 19.000 -0.002 0.000 0.826 448 A HN 0.190 nan 8.150 nan 0.000 0.447 449 V N -0.105 119.802 119.914 -0.011 0.000 2.255 449 V HA -0.301 3.820 4.120 0.003 0.000 0.247 449 V C 3.082 179.162 176.094 -0.024 0.000 1.051 449 V CA 2.229 64.523 62.300 -0.010 0.000 1.018 449 V CB -1.470 30.347 31.823 -0.010 0.000 0.641 449 V HN 0.654 nan 8.190 nan 0.000 0.445 450 A N -0.276 122.517 122.820 -0.044 0.000 1.908 450 A HA -0.265 4.057 4.320 0.003 0.000 0.218 450 A C 2.378 179.906 177.584 -0.094 0.000 1.181 450 A CA 2.050 54.038 52.037 -0.081 0.000 0.627 450 A CB -0.586 18.356 19.000 -0.097 0.000 0.818 450 A HN 0.508 nan 8.150 nan 0.000 0.445 451 R N -0.741 119.718 120.500 -0.068 0.000 2.105 451 R HA -0.124 4.218 4.340 0.003 0.000 0.239 451 R C 2.066 178.342 176.300 -0.040 0.000 1.135 451 R CA 1.390 57.452 56.100 -0.063 0.000 0.967 451 R CB -0.223 30.052 30.300 -0.042 0.000 0.861 451 R HN 0.555 nan 8.270 nan 0.000 0.442 452 E N 0.705 120.896 120.200 -0.016 0.000 2.016 452 E HA -0.105 4.247 4.350 0.003 0.000 0.190 452 E C 2.140 178.768 176.600 0.046 0.000 0.985 452 E CA 0.894 57.302 56.400 0.013 0.000 0.802 452 E CB -0.241 29.471 29.700 0.020 0.000 0.762 452 E HN 0.302 nan 8.360 nan 0.000 0.448 453 I N 1.753 122.358 120.570 0.059 0.000 2.194 453 I HA -0.319 3.853 4.170 0.003 0.000 0.246 453 I C 2.688 178.912 176.117 0.179 0.000 1.093 453 I CA 1.908 63.297 61.300 0.150 0.000 1.355 453 I CB -0.792 37.284 38.000 0.128 0.000 1.046 453 I HN 0.220 nan 8.210 nan 0.000 0.413 454 T N -1.297 113.240 114.554 -0.028 0.000 2.708 454 T HA -0.239 4.113 4.350 0.003 0.000 0.266 454 T C 1.705 176.412 174.700 0.013 0.000 1.037 454 T CA 1.503 63.503 62.100 -0.167 0.000 1.146 454 T CB -0.450 68.206 68.868 -0.354 0.000 0.865 454 T HN 0.312 nan 8.240 nan 0.000 0.435 455 E N 1.512 121.722 120.200 0.016 0.000 2.130 455 E HA -0.210 4.141 4.350 0.003 0.000 0.196 455 E C 2.334 178.983 176.600 0.081 0.000 0.998 455 E CA 1.442 57.864 56.400 0.036 0.000 0.806 455 E CB -0.549 29.163 29.700 0.020 0.000 0.738 455 E HN 0.500 nan 8.360 nan 0.000 0.459 456 Q N -0.849 119.029 119.800 0.130 0.000 2.224 456 Q HA -0.119 4.223 4.340 0.003 0.000 0.203 456 Q C 0.938 176.988 176.000 0.084 0.000 0.970 456 Q CA 1.016 56.883 55.803 0.106 0.000 0.865 456 Q CB -0.217 28.595 28.738 0.123 0.000 0.922 456 Q HN 0.493 nan 8.270 nan 0.000 0.445 457 Y N -0.171 120.187 120.300 0.098 0.000 2.583 457 Y HA 0.381 4.932 4.550 0.003 0.000 0.294 457 Y C 0.803 176.755 175.900 0.086 0.000 1.170 457 Y CA -0.103 58.082 58.100 0.142 0.000 1.265 457 Y CB -0.126 38.523 38.460 0.314 0.000 1.119 457 Y HN 0.108 nan 8.280 nan 0.000 0.522 458 A N -0.278 122.633 122.820 0.150 0.000 2.822 458 A HA -0.133 4.189 4.320 0.003 0.000 0.287 458 A C 1.017 178.672 177.584 0.119 0.000 1.479 458 A CA 0.921 53.019 52.037 0.102 0.000 0.779 458 A CB -1.685 17.361 19.000 0.076 0.000 1.022 458 A HN 0.595 nan 8.150 nan 0.000 0.532 459 G N -1.783 107.070 108.800 0.090 0.000 3.175 459 G HA2 0.823 4.785 3.960 0.003 0.000 0.255 459 G HA3 0.823 4.785 3.960 0.003 0.000 0.255 459 G C -0.592 174.281 174.900 -0.046 0.000 1.352 459 G CA 0.152 45.264 45.100 0.021 0.000 1.037 459 G HN 1.509 nan 8.290 nan 0.000 0.556 460 Q N -1.914 117.822 119.800 -0.108 0.000 2.687 460 Q HA 0.609 4.951 4.340 0.003 0.000 0.295 460 Q C -1.839 174.078 176.000 -0.140 0.000 0.920 460 Q CA -0.904 54.839 55.803 -0.100 0.000 0.766 460 Q CB 1.755 30.464 28.738 -0.047 0.000 1.467 460 Q HN 0.443 nan 8.270 nan 0.000 0.415 461 I N 1.560 122.063 120.570 -0.111 0.000 2.433 461 I HA 0.519 4.691 4.170 0.003 0.000 0.292 461 I C -0.853 175.231 176.117 -0.054 0.000 1.001 461 I CA -0.970 60.267 61.300 -0.105 0.000 1.119 461 I CB 1.665 39.597 38.000 -0.114 0.000 1.289 461 I HN 0.512 nan 8.210 nan 0.000 0.438 462 I N 5.119 125.672 120.570 -0.029 0.000 2.509 462 I HA 0.585 4.757 4.170 0.003 0.000 0.293 462 I C -0.064 176.062 176.117 0.015 0.000 1.020 462 I CA -0.638 60.663 61.300 0.002 0.000 1.088 462 I CB 2.115 40.133 38.000 0.031 0.000 1.267 462 I HN 0.560 nan 8.210 nan 0.000 0.430 463 A N 4.538 127.359 122.820 0.003 0.000 2.292 463 A HA 0.846 5.167 4.320 0.003 0.000 0.319 463 A C -0.132 177.465 177.584 0.021 0.000 1.206 463 A CA -0.280 51.755 52.037 -0.003 0.000 0.835 463 A CB 0.898 19.870 19.000 -0.047 0.000 1.164 463 A HN 0.787 nan 8.150 nan 0.000 0.505 464 S N 1.388 117.112 115.700 0.040 0.000 2.794 464 S HA 0.650 5.122 4.470 0.003 0.000 0.299 464 S C -1.294 173.345 174.600 0.065 0.000 1.179 464 S CA -0.926 57.316 58.200 0.070 0.000 0.838 464 S CB 1.187 64.432 63.200 0.074 0.000 1.206 464 S HN 0.551 nan 8.310 nan 0.000 0.523 465 D N 1.600 122.054 120.400 0.090 0.000 2.255 465 D HA 0.485 5.127 4.640 0.003 0.000 0.249 465 D C -0.368 175.955 176.300 0.038 0.000 1.078 465 D CA 0.075 54.120 54.000 0.075 0.000 0.896 465 D CB 1.761 42.622 40.800 0.102 0.000 1.194 465 D HN 0.485 nan 8.370 nan 0.000 0.429 466 S N 1.277 116.994 115.700 0.029 0.000 2.593 466 S HA 0.286 4.757 4.470 0.003 0.000 0.297 466 S C 1.232 175.834 174.600 0.003 0.000 1.112 466 S CA -0.763 57.446 58.200 0.015 0.000 1.043 466 S CB 1.026 64.241 63.200 0.024 0.000 1.054 466 S HN 0.416 nan 8.310 nan 0.000 0.516 467 L N 3.363 124.578 121.223 -0.013 0.000 2.275 467 L HA 0.002 4.343 4.340 0.003 0.000 0.215 467 L C 1.938 178.794 176.870 -0.023 0.000 1.119 467 L CA 0.725 55.551 54.840 -0.022 0.000 0.790 467 L CB -0.357 41.680 42.059 -0.037 0.000 0.919 467 L HN 0.711 nan 8.230 nan 0.000 0.443 468 L N -0.719 120.495 121.223 -0.016 0.000 2.275 468 L HA -0.098 4.243 4.340 0.003 0.000 0.215 468 L C 1.776 178.652 176.870 0.010 0.000 1.119 468 L CA 1.189 56.021 54.840 -0.014 0.000 0.790 468 L CB -0.488 41.578 42.059 0.012 0.000 0.919 468 L HN 0.551 nan 8.230 nan 0.000 0.443 469 G N -1.655 107.154 108.800 0.016 0.000 2.428 469 G HA2 -0.179 3.782 3.960 0.003 0.000 0.199 469 G HA3 -0.179 3.782 3.960 0.003 0.000 0.199 469 G C 0.576 175.493 174.900 0.028 0.000 1.005 469 G CA -0.181 44.933 45.100 0.023 0.000 0.671 469 G HN 0.468 nan 8.290 nan 0.000 0.485 470 G N 0.526 109.346 108.800 0.032 0.000 3.182 470 G HA2 0.767 4.728 3.960 0.003 0.000 0.167 470 G HA3 0.767 4.728 3.960 0.003 0.000 0.167 470 G C 0.448 175.356 174.900 0.012 0.000 1.537 470 G CA 0.659 45.773 45.100 0.023 0.000 1.046 470 G HN 1.514 nan 8.290 nan 0.000 0.580 471 A N -0.808 122.014 122.820 0.002 0.000 2.306 471 A HA 0.734 5.055 4.320 0.003 0.000 0.330 471 A C 0.043 177.644 177.584 0.028 0.000 1.146 471 A CA -0.605 51.429 52.037 -0.004 0.000 0.827 471 A CB 0.942 19.912 19.000 -0.050 0.000 1.178 471 A HN 0.562 nan 8.150 nan 0.000 0.490 472 R N 2.666 123.191 120.500 0.041 0.000 2.320 472 R HA 0.440 4.782 4.340 0.003 0.000 0.319 472 R C -1.207 175.148 176.300 0.093 0.000 0.969 472 R CA -0.499 55.648 56.100 0.078 0.000 0.857 472 R CB 0.476 30.821 30.300 0.074 0.000 1.160 472 R HN 0.681 nan 8.270 nan 0.000 0.491 473 M N 3.058 122.714 119.600 0.093 0.000 2.157 473 M HA 0.247 4.728 4.480 0.003 0.000 0.354 473 M C -0.338 176.022 176.300 0.100 0.000 1.170 473 M CA -0.171 55.168 55.300 0.065 0.000 1.060 473 M CB 1.217 33.831 32.600 0.023 0.000 1.615 473 M HN 0.564 nan 8.290 nan 0.000 0.460 474 E N 2.953 123.200 120.200 0.077 0.000 2.113 474 E HA 0.485 4.837 4.350 0.003 0.000 0.273 474 E C -1.462 175.073 176.600 -0.109 0.000 0.924 474 E CA -0.504 55.901 56.400 0.008 0.000 0.764 474 E CB 1.325 31.119 29.700 0.157 0.000 1.104 474 E HN 0.470 nan 8.360 nan 0.000 0.406 475 V N 5.409 125.206 119.914 -0.195 0.000 2.333 475 V HA 0.242 4.363 4.120 0.003 0.000 0.274 475 V C -0.252 175.688 176.094 -0.255 0.000 1.028 475 V CA -0.738 61.423 62.300 -0.232 0.000 0.851 475 V CB 1.271 32.977 31.823 -0.195 0.000 1.000 475 V HN 0.472 nan 8.190 nan 0.000 0.456 476 V N 5.939 125.670 119.914 -0.305 0.000 2.357 476 V HA 0.478 4.599 4.120 0.003 0.000 0.284 476 V C -0.487 175.466 176.094 -0.235 0.000 1.018 476 V CA -0.442 61.694 62.300 -0.274 0.000 0.841 476 V CB 1.097 32.766 31.823 -0.256 0.000 0.991 476 V HN 0.634 nan 8.190 nan 0.000 0.437 477 F N 3.001 122.938 119.950 -0.021 0.000 2.410 477 F HA 0.713 5.242 4.527 0.003 0.000 0.349 477 F C 1.091 176.963 175.800 0.120 0.000 1.117 477 F CA -0.049 58.007 58.000 0.093 0.000 1.104 477 F CB 1.562 40.664 39.000 0.170 0.000 1.122 477 F HN 0.596 nan 8.300 nan 0.000 0.483 478 G N 1.257 110.234 108.800 0.296 0.000 2.543 478 G HA2 0.444 4.406 3.960 0.003 0.000 0.267 478 G HA3 0.444 4.406 3.960 0.003 0.000 0.267 478 G C -0.185 174.780 174.900 0.109 0.000 1.406 478 G CA -1.052 44.091 45.100 0.073 0.000 1.048 478 G HN 0.704 nan 8.290 nan 0.000 0.548 479 R N -0.895 119.588 120.500 -0.028 0.000 3.405 479 R HA -0.122 4.219 4.340 0.003 0.000 0.258 479 R C 0.385 176.702 176.300 0.028 0.000 1.030 479 R CA 0.412 56.516 56.100 0.006 0.000 0.691 479 R CB -0.846 29.475 30.300 0.034 0.000 1.093 479 R HN 0.376 nan 8.270 nan 0.000 0.448 480 Q N 0.382 120.176 119.800 -0.011 0.000 2.228 480 Q HA 0.060 4.402 4.340 0.003 0.000 0.211 480 Q C 0.033 176.076 176.000 0.071 0.000 0.890 480 Q CA 0.200 56.006 55.803 0.005 0.000 0.953 480 Q CB 0.041 28.789 28.738 0.016 0.000 1.053 480 Q HN 0.513 nan 8.270 nan 0.000 0.471 481 H N 0.000 119.028 119.070 -0.070 0.000 2.539 481 H HA 0.000 4.558 4.556 0.003 0.000 0.296 481 H CA 0.000 56.014 56.048 -0.057 0.000 1.023 481 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 481 H HN 0.000 nan 8.280 nan 0.000 0.496