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 1zzw_1_A DATA FIRST_RESID 319 DATA SEQUENCE MAELTPILPF LFLGNEQDAQ DLDTMQRLNI GYVINVTTHL PLYHYEKGLF DATA SEQUENCE NYKRLPATDS NKQNLRQYFE EAFEFIEEAH QCGKGLLIHC QAGVSRSATI DATA SEQUENCE VIAYLMKHTR MTMTDAYKFV KGKRPIISPN LNFMGQLLEF EEDLNNG 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 319 M HA 0.000 nan 4.480 nan 0.000 0.227 319 M C 0.000 176.298 176.300 -0.004 0.000 1.140 319 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 319 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 320 A N 3.363 126.183 122.820 -0.000 0.000 2.565 320 A HA 0.230 4.550 4.320 0.000 0.000 0.237 320 A C 0.675 178.257 177.584 -0.004 0.000 1.053 320 A CA 0.392 52.429 52.037 -0.001 0.000 0.755 320 A CB -0.183 18.820 19.000 0.004 0.000 0.980 320 A HN 0.455 nan 8.150 nan 0.000 0.506 321 E N 2.124 122.321 120.200 -0.005 0.000 2.349 321 E HA 0.445 4.795 4.350 0.000 0.000 0.262 321 E C -0.297 176.306 176.600 0.005 0.000 1.088 321 E CA -0.985 55.412 56.400 -0.005 0.000 0.899 321 E CB 0.622 30.319 29.700 -0.005 0.000 1.044 321 E HN 0.503 nan 8.360 nan 0.000 0.420 322 L N 1.746 122.974 121.223 0.008 0.000 2.525 322 L HA 0.051 4.391 4.340 0.000 0.000 0.278 322 L C -0.596 176.314 176.870 0.068 0.000 1.218 322 L CA 0.939 55.800 54.840 0.035 0.000 0.878 322 L CB 0.578 42.648 42.059 0.017 0.000 1.127 322 L HN 0.596 nan 8.230 nan 0.000 0.492 323 T N 7.047 121.650 114.554 0.081 0.000 2.756 323 T HA 0.427 4.777 4.350 0.000 0.000 0.290 323 T C -2.493 172.237 174.700 0.050 0.000 0.985 323 T CA -1.039 61.090 62.100 0.047 0.000 0.955 323 T CB 1.185 70.047 68.868 -0.010 0.000 0.930 323 T HN 0.459 nan 8.240 nan 0.000 0.451 324 P HA 0.277 nan 4.420 nan 0.000 0.276 324 P C 0.329 177.463 177.300 -0.277 0.000 1.243 324 P CA -0.412 62.556 63.100 -0.220 0.000 0.768 324 P CB 0.642 32.297 31.700 -0.076 0.000 0.856 325 I N 2.722 123.059 120.570 -0.389 0.000 2.947 325 I HA 0.173 4.343 4.170 0.000 0.000 0.263 325 I C 0.976 176.984 176.117 -0.182 0.000 1.130 325 I CA 0.966 62.160 61.300 -0.176 0.000 1.448 325 I CB -0.394 37.526 38.000 -0.134 0.000 1.222 325 I HN 0.264 nan 8.210 nan 0.000 0.453 326 L N -0.273 120.646 121.223 -0.508 0.000 2.303 326 L HA 0.327 4.667 4.340 0.000 0.000 0.256 326 L C -1.825 174.629 176.870 -0.694 0.000 1.034 326 L CA -1.478 53.009 54.840 -0.588 0.000 0.832 326 L CB 1.843 43.298 42.059 -1.007 0.000 1.403 326 L HN -0.277 nan 8.230 nan 0.000 0.419 327 P HA -0.149 nan 4.420 nan 0.000 0.221 327 P C 0.542 177.764 177.300 -0.131 0.000 1.145 327 P CA 1.437 64.426 63.100 -0.186 0.000 0.795 327 P CB 0.061 31.787 31.700 0.043 0.000 0.775 328 F N -3.713 116.102 119.950 -0.225 0.000 2.654 328 F HA 0.509 5.036 4.527 0.000 0.000 0.303 328 F C 0.024 175.704 175.800 -0.201 0.000 1.099 328 F CA -0.999 56.935 58.000 -0.110 0.000 1.270 328 F CB -0.132 38.793 39.000 -0.125 0.000 1.024 328 F HN -0.292 nan 8.300 nan 0.000 0.548 329 L N 1.508 122.220 121.223 -0.853 0.000 2.439 329 L HA 0.667 5.007 4.340 0.000 0.000 0.270 329 L C -1.961 174.438 176.870 -0.786 0.000 0.972 329 L CA -0.947 53.522 54.840 -0.618 0.000 0.836 329 L CB 1.458 43.092 42.059 -0.709 0.000 1.255 329 L HN 0.047 nan 8.230 nan 0.000 0.404 330 F N 5.418 125.291 119.950 -0.128 0.000 2.520 330 F HA 0.643 5.170 4.527 0.000 0.000 0.322 330 F C -0.572 175.196 175.800 -0.053 0.000 1.103 330 F CA -0.779 57.171 58.000 -0.083 0.000 0.926 330 F CB 1.961 40.923 39.000 -0.064 0.000 1.154 330 F HN 0.321 nan 8.300 nan 0.000 0.453 331 L N 2.814 124.092 121.223 0.090 0.000 2.313 331 L HA 0.965 5.305 4.340 0.000 0.000 0.283 331 L C -0.294 176.627 176.870 0.085 0.000 1.013 331 L CA 0.133 55.013 54.840 0.066 0.000 0.816 331 L CB 1.022 43.089 42.059 0.014 0.000 1.236 331 L HN 0.705 nan 8.230 nan 0.000 0.419 332 G N 3.307 112.169 108.800 0.104 0.000 2.782 332 G HA2 0.469 4.429 3.960 0.000 0.000 0.304 332 G HA3 0.469 4.429 3.960 0.000 0.000 0.304 332 G C -1.446 173.521 174.900 0.112 0.000 1.315 332 G CA -0.403 44.748 45.100 0.084 0.000 0.791 332 G HN 0.836 nan 8.290 nan 0.000 0.519 333 N N -1.628 117.110 118.700 0.063 0.000 2.906 333 N HA 0.248 4.988 4.740 0.000 0.000 0.327 333 N C 1.059 176.561 175.510 -0.013 0.000 1.344 333 N CA -0.054 53.041 53.050 0.076 0.000 0.823 333 N CB 0.621 39.133 38.487 0.042 0.000 1.351 333 N HN 0.676 nan 8.380 nan 0.000 0.604 334 E N -1.098 119.112 120.200 0.016 0.000 2.153 334 E HA -0.248 4.102 4.350 0.000 0.000 0.194 334 E C 0.874 177.286 176.600 -0.313 0.000 0.988 334 E CA 1.078 57.425 56.400 -0.090 0.000 0.811 334 E CB -0.269 29.469 29.700 0.063 0.000 0.746 334 E HN 0.483 nan 8.360 nan 0.000 0.466 335 Q N 1.076 120.755 119.800 -0.201 0.000 2.079 335 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 335 Q C 1.808 177.671 176.000 -0.228 0.000 0.974 335 Q CA 1.357 57.029 55.803 -0.219 0.000 0.840 335 Q CB -0.238 28.428 28.738 -0.119 0.000 0.898 335 Q HN 0.458 nan 8.270 nan 0.000 0.430 336 D N 1.099 121.391 120.400 -0.181 0.000 2.149 336 D HA -0.112 4.528 4.640 0.000 0.000 0.198 336 D C 1.620 177.790 176.300 -0.217 0.000 0.990 336 D CA 1.349 55.254 54.000 -0.158 0.000 0.839 336 D CB -0.058 40.683 40.800 -0.099 0.000 0.948 336 D HN 0.238 nan 8.370 nan 0.000 0.460 337 A N 0.475 123.085 122.820 -0.351 0.000 2.172 337 A HA -0.148 4.172 4.320 0.000 0.000 0.216 337 A C 1.903 179.357 177.584 -0.218 0.000 1.154 337 A CA 0.934 52.759 52.037 -0.352 0.000 0.701 337 A CB -0.281 18.298 19.000 -0.703 0.000 0.789 337 A HN 0.220 nan 8.150 nan 0.000 0.465 338 Q N -0.908 118.690 119.800 -0.336 0.000 2.356 338 Q HA 0.033 4.374 4.340 0.000 0.000 0.205 338 Q C -0.461 175.605 176.000 0.110 0.000 0.901 338 Q CA -0.058 55.631 55.803 -0.189 0.000 0.938 338 Q CB 0.266 28.731 28.738 -0.455 0.000 1.081 338 Q HN 0.500 nan 8.270 nan 0.000 0.517 339 D N 1.483 121.873 120.400 -0.018 0.000 2.551 339 D HA -0.014 4.626 4.640 0.000 0.000 0.223 339 D C 0.896 177.178 176.300 -0.031 0.000 1.144 339 D CA -0.001 53.984 54.000 -0.025 0.000 1.025 339 D CB 0.308 41.062 40.800 -0.076 0.000 1.085 339 D HN 0.065 nan 8.370 nan 0.000 0.506 340 L N 1.781 122.976 121.223 -0.047 0.000 2.013 340 L HA -0.199 4.141 4.340 0.000 0.000 0.212 340 L C 1.044 177.894 176.870 -0.033 0.000 1.073 340 L CA 1.968 56.742 54.840 -0.110 0.000 0.753 340 L CB -0.258 41.576 42.059 -0.376 0.000 0.890 340 L HN 0.318 nan 8.230 nan 0.000 0.432 341 D N -0.792 119.579 120.400 -0.050 0.000 2.117 341 D HA -0.150 4.490 4.640 0.000 0.000 0.197 341 D C 2.079 178.352 176.300 -0.045 0.000 0.987 341 D CA 1.705 55.681 54.000 -0.039 0.000 0.829 341 D CB -0.106 40.671 40.800 -0.037 0.000 0.961 341 D HN 0.347 nan 8.370 nan 0.000 0.460 342 T N 0.694 115.210 114.554 -0.064 0.000 2.777 342 T HA -0.078 4.272 4.350 0.000 0.000 0.266 342 T C 2.134 176.752 174.700 -0.137 0.000 1.040 342 T CA 0.879 62.921 62.100 -0.097 0.000 1.141 342 T CB -0.112 68.691 68.868 -0.109 0.000 0.868 342 T HN 0.141 nan 8.240 nan 0.000 0.444 343 M N 0.884 120.410 119.600 -0.123 0.000 2.117 343 M HA -0.128 4.352 4.480 0.000 0.000 0.262 343 M C 2.568 178.849 176.300 -0.032 0.000 1.065 343 M CA 1.619 56.826 55.300 -0.154 0.000 1.114 343 M CB -0.462 32.010 32.600 -0.214 0.000 1.361 343 M HN 0.232 nan 8.290 nan 0.000 0.408 344 Q N -0.121 119.713 119.800 0.056 0.000 2.119 344 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 344 Q C 2.135 178.133 176.000 -0.003 0.000 0.972 344 Q CA 1.077 56.916 55.803 0.060 0.000 0.847 344 Q CB -0.157 28.600 28.738 0.032 0.000 0.903 344 Q HN 0.528 nan 8.270 nan 0.000 0.433 345 R N 0.400 120.879 120.500 -0.036 0.000 2.120 345 R HA -0.060 4.280 4.340 0.000 0.000 0.234 345 R C 1.881 178.148 176.300 -0.054 0.000 1.123 345 R CA 0.822 56.897 56.100 -0.041 0.000 0.975 345 R CB -0.137 30.134 30.300 -0.049 0.000 0.866 345 R HN 0.244 nan 8.270 nan 0.000 0.446 346 L N 0.691 121.843 121.223 -0.119 0.000 2.612 346 L HA 0.056 4.396 4.340 0.000 0.000 0.230 346 L C 0.210 177.045 176.870 -0.059 0.000 1.140 346 L CA -0.098 54.639 54.840 -0.172 0.000 0.896 346 L CB -0.372 41.356 42.059 -0.552 0.000 1.065 346 L HN 0.263 nan 8.230 nan 0.000 0.447 347 N N 0.615 119.312 118.700 -0.005 0.000 2.747 347 N HA -0.231 4.509 4.740 0.000 0.000 0.249 347 N C -0.175 175.394 175.510 0.098 0.000 1.107 347 N CA 0.393 53.478 53.050 0.058 0.000 0.707 347 N CB -1.312 37.222 38.487 0.079 0.000 1.054 347 N HN 0.308 nan 8.380 nan 0.000 0.555 348 I N -0.506 120.101 120.570 0.062 0.000 2.471 348 I HA 0.244 4.414 4.170 0.000 0.000 0.286 348 I C 1.668 177.925 176.117 0.233 0.000 1.079 348 I CA 0.678 62.031 61.300 0.089 0.000 1.398 348 I CB 1.039 38.979 38.000 -0.100 0.000 1.403 348 I HN 0.360 nan 8.210 nan 0.000 0.530 349 G N 5.841 114.813 108.800 0.286 0.000 3.274 349 G HA2 0.188 4.148 3.960 0.000 0.000 0.250 349 G HA3 0.188 4.148 3.960 0.000 0.000 0.250 349 G C -0.358 174.558 174.900 0.027 0.000 1.024 349 G CA 0.137 45.396 45.100 0.264 0.000 0.840 349 G HN 0.429 nan 8.290 nan 0.000 0.522 350 Y N -0.499 119.772 120.300 -0.049 0.000 2.492 350 Y HA 0.640 5.190 4.550 0.000 0.000 0.346 350 Y C -0.589 175.235 175.900 -0.127 0.000 0.997 350 Y CA -1.279 56.732 58.100 -0.148 0.000 1.025 350 Y CB 2.549 40.772 38.460 -0.394 0.000 1.263 350 Y HN -0.138 nan 8.280 nan 0.000 0.454 351 V N 4.791 124.746 119.914 0.068 0.000 2.577 351 V HA 0.486 4.606 4.120 0.000 0.000 0.303 351 V C -0.583 175.675 176.094 0.274 0.000 1.042 351 V CA -0.848 61.483 62.300 0.051 0.000 0.872 351 V CB 2.026 33.722 31.823 -0.212 0.000 0.998 351 V HN 0.602 nan 8.190 nan 0.000 0.423 352 I N 4.472 125.175 120.570 0.222 0.000 2.362 352 I HA 0.415 4.585 4.170 0.000 0.000 0.289 352 I C -0.297 175.785 176.117 -0.058 0.000 0.994 352 I CA -0.364 61.009 61.300 0.123 0.000 1.158 352 I CB 1.638 39.705 38.000 0.111 0.000 1.315 352 I HN 0.540 nan 8.210 nan 0.000 0.451 353 N N 6.850 125.474 118.700 -0.126 0.000 2.501 353 N HA 0.209 4.949 4.740 0.000 0.000 0.245 353 N C -0.670 174.650 175.510 -0.317 0.000 0.974 353 N CA -0.344 52.465 53.050 -0.402 0.000 0.941 353 N CB 1.749 40.175 38.487 -0.102 0.000 1.122 353 N HN 0.294 nan 8.380 nan 0.000 0.507 354 V N 3.410 123.116 119.914 -0.346 0.000 2.525 354 V HA 0.219 4.339 4.120 0.000 0.000 0.326 354 V C 0.479 176.487 176.094 -0.143 0.000 1.477 354 V CA -0.224 61.941 62.300 -0.224 0.000 1.579 354 V CB -1.010 30.716 31.823 -0.162 0.000 1.489 354 V HN 0.799 nan 8.190 nan 0.000 0.541 355 T N -3.052 111.418 114.554 -0.140 0.000 2.868 355 T HA 0.338 4.688 4.350 0.000 0.000 0.306 355 T C 0.816 175.487 174.700 -0.048 0.000 1.224 355 T CA 0.234 62.308 62.100 -0.042 0.000 1.012 355 T CB 2.059 70.887 68.868 -0.066 0.000 1.221 355 T HN 0.309 nan 8.240 nan 0.000 0.499 356 T N -1.581 113.011 114.554 0.063 0.000 3.035 356 T HA -0.007 4.343 4.350 0.000 0.000 0.259 356 T C 1.473 176.209 174.700 0.061 0.000 1.078 356 T CA 1.209 63.335 62.100 0.043 0.000 1.132 356 T CB -0.510 68.402 68.868 0.072 0.000 0.900 356 T HN 0.930 nan 8.240 nan 0.000 0.480 357 H N 0.187 119.233 119.070 -0.040 0.000 2.750 357 H HA 0.427 4.983 4.556 0.000 0.000 0.263 357 H C 0.622 175.915 175.328 -0.059 0.000 0.964 357 H CA -0.526 55.495 56.048 -0.044 0.000 1.205 357 H CB -0.497 29.253 29.762 -0.020 0.000 1.454 357 H HN 0.316 nan 8.280 nan 0.000 0.503 358 L N 3.385 124.243 121.223 -0.609 0.000 2.436 358 L HA 0.271 4.611 4.340 0.000 0.000 0.265 358 L C -1.829 174.806 176.870 -0.391 0.000 1.168 358 L CA -1.889 52.675 54.840 -0.461 0.000 0.815 358 L CB 0.615 42.489 42.059 -0.307 0.000 1.109 358 L HN 0.109 nan 8.230 nan 0.000 0.462 359 P HA 0.151 nan 4.420 nan 0.000 0.276 359 P C -0.919 175.999 177.300 -0.637 0.000 1.261 359 P CA -0.487 62.280 63.100 -0.556 0.000 0.800 359 P CB 0.780 32.149 31.700 -0.552 0.000 1.066 360 L N 1.731 122.701 121.223 -0.422 0.000 2.356 360 L HA 0.229 4.569 4.340 0.000 0.000 0.282 360 L C 0.162 176.930 176.870 -0.170 0.000 1.132 360 L CA -0.703 53.989 54.840 -0.246 0.000 0.923 360 L CB -1.020 40.786 42.059 -0.422 0.000 1.278 360 L HN 0.310 nan 8.230 nan 0.000 0.436 361 Y N 2.084 122.427 120.300 0.072 0.000 2.717 361 Y HA -0.069 4.481 4.550 0.000 0.000 0.330 361 Y C 1.170 177.167 175.900 0.162 0.000 1.217 361 Y CA 0.355 58.437 58.100 -0.030 0.000 1.506 361 Y CB -0.196 38.177 38.460 -0.144 0.000 1.268 361 Y HN 0.554 nan 8.280 nan 0.000 0.561 362 H N -0.774 118.499 119.070 0.339 0.000 3.237 362 H HA -0.307 4.249 4.556 0.000 0.000 0.231 362 H C 0.873 176.389 175.328 0.314 0.000 1.148 362 H CA 0.798 57.041 56.048 0.325 0.000 1.155 362 H CB -1.811 28.201 29.762 0.416 0.000 1.210 362 H HN 0.836 nan 8.280 nan 0.000 0.317 363 Y N 1.800 122.155 120.300 0.091 0.000 2.151 363 Y HA -0.234 4.316 4.550 0.000 0.000 0.284 363 Y C 2.098 178.010 175.900 0.020 0.000 1.166 363 Y CA 2.296 60.314 58.100 -0.137 0.000 1.163 363 Y CB 0.078 38.303 38.460 -0.393 0.000 0.974 363 Y HN 0.406 nan 8.280 nan 0.000 0.511 364 E N -0.146 120.145 120.200 0.152 0.000 2.401 364 E HA -0.179 4.171 4.350 0.000 0.000 0.199 364 E C 1.687 178.298 176.600 0.019 0.000 1.023 364 E CA 0.870 57.318 56.400 0.081 0.000 0.859 364 E CB -0.111 29.651 29.700 0.104 0.000 0.780 364 E HN 0.593 nan 8.360 nan 0.000 0.523 365 K N -0.276 120.146 120.400 0.037 0.000 2.365 365 K HA 0.034 4.354 4.320 0.000 0.000 0.197 365 K C 1.178 177.722 176.600 -0.093 0.000 1.042 365 K CA 0.499 56.779 56.287 -0.011 0.000 0.987 365 K CB 0.346 32.853 32.500 0.012 0.000 0.779 365 K HN 0.165 nan 8.250 nan 0.000 0.484 366 G N 1.906 110.630 108.800 -0.127 0.000 2.249 366 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 366 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 366 G C 0.483 175.257 174.900 -0.211 0.000 1.036 366 G CA 0.181 45.178 45.100 -0.171 0.000 0.824 366 G HN 0.257 nan 8.290 nan 0.000 0.504 367 L N -2.202 118.828 121.223 -0.322 0.000 2.513 367 L HA 0.439 4.779 4.340 0.000 0.000 0.222 367 L C 0.809 177.128 176.870 -0.918 0.000 1.096 367 L CA 0.303 54.744 54.840 -0.665 0.000 0.857 367 L CB 0.081 41.571 42.059 -0.949 0.000 1.026 367 L HN 0.271 nan 8.230 nan 0.000 0.469 368 F N -1.581 118.312 119.950 -0.096 0.000 2.629 368 F HA 0.392 4.919 4.527 0.000 0.000 0.316 368 F C -0.008 175.627 175.800 -0.276 0.000 1.081 368 F CA -1.198 56.634 58.000 -0.279 0.000 0.954 368 F CB 1.084 39.788 39.000 -0.494 0.000 1.337 368 F HN -0.235 nan 8.300 nan 0.000 0.474 369 N N 0.917 119.502 118.700 -0.193 0.000 2.421 369 N HA 0.322 5.062 4.740 0.000 0.000 0.285 369 N C -1.564 174.049 175.510 0.173 0.000 1.027 369 N CA -0.356 52.673 53.050 -0.035 0.000 0.918 369 N CB 1.355 39.638 38.487 -0.340 0.000 1.152 369 N HN 0.442 nan 8.380 nan 0.000 0.485 370 Y N 0.410 120.926 120.300 0.360 0.000 2.509 370 Y HA 0.441 4.991 4.550 0.000 0.000 0.341 370 Y C 0.474 176.414 175.900 0.068 0.000 1.038 370 Y CA -0.788 57.506 58.100 0.324 0.000 1.089 370 Y CB 1.877 40.521 38.460 0.307 0.000 1.241 370 Y HN 0.275 nan 8.280 nan 0.000 0.468 371 K N 2.227 122.682 120.400 0.092 0.000 2.535 371 K HA 0.462 4.782 4.320 0.000 0.000 0.250 371 K C -1.428 175.110 176.600 -0.103 0.000 0.948 371 K CA -0.837 55.307 56.287 -0.237 0.000 0.796 371 K CB 1.662 33.705 32.500 -0.761 0.000 1.216 371 K HN 0.802 nan 8.250 nan 0.000 0.432 372 R N 5.227 125.651 120.500 -0.128 0.000 2.407 372 R HA 0.408 4.748 4.340 0.000 0.000 0.303 372 R C -1.071 175.068 176.300 -0.268 0.000 0.981 372 R CA -0.531 55.473 56.100 -0.161 0.000 0.905 372 R CB 0.722 30.935 30.300 -0.145 0.000 1.099 372 R HN 0.559 nan 8.270 nan 0.000 0.459 373 L N 7.051 128.055 121.223 -0.366 0.000 2.337 373 L HA 0.388 4.728 4.340 0.000 0.000 0.269 373 L C -1.923 174.595 176.870 -0.587 0.000 1.018 373 L CA -2.001 52.398 54.840 -0.736 0.000 0.876 373 L CB 1.948 43.572 42.059 -0.725 0.000 1.236 373 L HN 0.520 nan 8.230 nan 0.000 0.436 374 P HA 0.091 nan 4.420 nan 0.000 0.238 374 P C -0.311 176.948 177.300 -0.069 0.000 1.729 374 P CA 0.167 63.160 63.100 -0.180 0.000 1.055 374 P CB 0.405 32.052 31.700 -0.087 0.000 1.980 375 A N 2.441 125.219 122.820 -0.070 0.000 2.320 375 A HA 0.714 5.034 4.320 0.000 0.000 0.334 375 A C 0.558 178.215 177.584 0.121 0.000 1.147 375 A CA -0.370 51.716 52.037 0.081 0.000 0.820 375 A CB 0.940 19.991 19.000 0.085 0.000 1.218 375 A HN 0.387 nan 8.150 nan 0.000 0.482 376 T N -1.949 112.705 114.554 0.166 0.000 2.936 376 T HA 0.474 4.824 4.350 0.000 0.000 0.282 376 T C -0.168 174.673 174.700 0.235 0.000 1.003 376 T CA -0.144 62.048 62.100 0.154 0.000 1.005 376 T CB 1.368 70.294 68.868 0.098 0.000 1.097 376 T HN 0.421 nan 8.240 nan 0.000 0.532 377 D N 0.753 121.252 120.400 0.165 0.000 2.706 377 D HA 0.206 4.846 4.640 0.000 0.000 0.236 377 D C 0.710 176.969 176.300 -0.069 0.000 1.231 377 D CA -0.366 53.711 54.000 0.129 0.000 0.828 377 D CB -0.407 40.461 40.800 0.113 0.000 1.015 377 D HN 0.651 nan 8.370 nan 0.000 0.484 378 S N -0.927 114.755 115.700 -0.030 0.000 2.655 378 S HA 0.119 4.589 4.470 0.000 0.000 0.265 378 S C 1.106 175.608 174.600 -0.163 0.000 1.240 378 S CA -0.671 57.484 58.200 -0.076 0.000 0.986 378 S CB 1.245 64.438 63.200 -0.012 0.000 0.985 378 S HN 0.105 nan 8.310 nan 0.000 0.562 379 N N -0.054 118.577 118.700 -0.116 0.000 2.521 379 N HA 0.095 4.835 4.740 0.000 0.000 0.188 379 N C 0.910 176.388 175.510 -0.054 0.000 1.146 379 N CA 0.627 53.608 53.050 -0.114 0.000 0.893 379 N CB -0.102 38.341 38.487 -0.074 0.000 0.975 379 N HN 0.620 nan 8.380 nan 0.000 0.451 380 K N -0.867 119.521 120.400 -0.020 0.000 2.402 380 K HA 0.080 4.400 4.320 0.000 0.000 0.204 380 K C -0.127 176.507 176.600 0.056 0.000 1.056 380 K CA -0.202 56.093 56.287 0.014 0.000 1.069 380 K CB 0.705 33.210 32.500 0.008 0.000 0.888 380 K HN 0.106 nan 8.250 nan 0.000 0.546 381 Q N 2.445 122.307 119.800 0.104 0.000 2.289 381 Q HA -0.022 4.318 4.340 0.000 0.000 0.273 381 Q C -0.453 175.687 176.000 0.233 0.000 1.029 381 Q CA 0.191 56.111 55.803 0.195 0.000 0.896 381 Q CB 0.434 29.366 28.738 0.324 0.000 1.182 381 Q HN -0.022 nan 8.270 nan 0.000 0.385 382 N N 4.777 123.540 118.700 0.104 0.000 2.420 382 N HA 0.101 4.841 4.740 0.000 0.000 0.249 382 N C -0.382 175.092 175.510 -0.060 0.000 1.033 382 N CA 0.101 53.148 53.050 -0.004 0.000 0.944 382 N CB 0.485 38.911 38.487 -0.101 0.000 1.113 382 N HN 0.862 nan 8.380 nan 0.000 0.502 383 L N 2.635 123.794 121.223 -0.107 0.000 2.470 383 L HA 0.135 4.475 4.340 0.000 0.000 0.219 383 L C 2.098 178.663 176.870 -0.508 0.000 1.071 383 L CA 0.012 54.760 54.840 -0.154 0.000 0.850 383 L CB -0.111 41.769 42.059 -0.297 0.000 1.040 383 L HN 0.476 nan 8.230 nan 0.000 0.475 384 R N 1.618 121.593 120.500 -0.875 0.000 2.133 384 R HA -0.266 4.074 4.340 0.000 0.000 0.247 384 R C 2.177 177.909 176.300 -0.947 0.000 1.151 384 R CA 2.306 57.485 56.100 -1.534 0.000 0.971 384 R CB -0.623 29.170 30.300 -0.844 0.000 0.866 384 R HN 0.594 nan 8.270 nan 0.000 0.447 385 Q N -1.523 117.899 119.800 -0.631 0.000 2.297 385 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 385 Q C 0.959 176.644 176.000 -0.525 0.000 0.981 385 Q CA 1.854 57.322 55.803 -0.559 0.000 0.876 385 Q CB -0.395 27.961 28.738 -0.636 0.000 0.921 385 Q HN 0.630 nan 8.270 nan 0.000 0.446 386 Y N -1.465 118.706 120.300 -0.215 0.000 2.458 386 Y HA 0.133 4.683 4.550 0.000 0.000 0.256 386 Y C 1.271 177.106 175.900 -0.108 0.000 1.159 386 Y CA -0.804 57.222 58.100 -0.124 0.000 1.261 386 Y CB 0.382 38.792 38.460 -0.083 0.000 1.119 386 Y HN -0.002 nan 8.280 nan 0.000 0.524 387 F N 1.160 120.889 119.950 -0.368 0.000 2.046 387 F HA -0.263 4.264 4.527 0.000 0.000 0.297 387 F C 2.459 177.572 175.800 -1.144 0.000 1.123 387 F CA 1.548 59.032 58.000 -0.860 0.000 1.199 387 F CB -1.043 37.411 39.000 -0.909 0.000 0.972 387 F HN 0.189 nan 8.300 nan 0.000 0.474 388 E N 0.158 120.153 120.200 -0.342 0.000 2.058 388 E HA -0.272 4.078 4.350 0.000 0.000 0.194 388 E C 2.245 178.833 176.600 -0.020 0.000 0.997 388 E CA 1.554 57.886 56.400 -0.113 0.000 0.801 388 E CB -0.256 29.467 29.700 0.040 0.000 0.746 388 E HN 0.522 nan 8.360 nan 0.000 0.450 389 E N -0.283 119.909 120.200 -0.014 0.000 2.077 389 E HA -0.212 4.138 4.350 0.000 0.000 0.193 389 E C 1.936 178.583 176.600 0.078 0.000 0.989 389 E CA 0.987 57.418 56.400 0.050 0.000 0.800 389 E CB -0.128 29.602 29.700 0.051 0.000 0.746 389 E HN 0.349 nan 8.360 nan 0.000 0.452 390 A N 0.574 123.399 122.820 0.009 0.000 1.898 390 A HA -0.131 4.189 4.320 0.000 0.000 0.216 390 A C 1.985 179.738 177.584 0.282 0.000 1.181 390 A CA 1.157 53.251 52.037 0.096 0.000 0.620 390 A CB -0.959 18.052 19.000 0.019 0.000 0.819 390 A HN 0.385 nan 8.150 nan 0.000 0.442 391 F N 0.163 120.245 119.950 0.220 0.000 2.134 391 F HA -0.181 4.346 4.527 0.000 0.000 0.299 391 F C 2.518 178.434 175.800 0.193 0.000 1.097 391 F CA 1.065 59.232 58.000 0.277 0.000 1.264 391 F CB -0.321 38.948 39.000 0.448 0.000 1.001 391 F HN 0.308 nan 8.300 nan 0.000 0.479 392 E N 0.051 120.483 120.200 0.386 0.000 2.110 392 E HA -0.226 4.124 4.350 0.000 0.000 0.193 392 E C 1.903 178.659 176.600 0.260 0.000 0.988 392 E CA 1.211 57.779 56.400 0.280 0.000 0.804 392 E CB -0.318 29.526 29.700 0.240 0.000 0.745 392 E HN 0.337 nan 8.360 nan 0.000 0.458 393 F N 1.115 121.122 119.950 0.094 0.000 2.206 393 F HA -0.048 4.479 4.527 0.000 0.000 0.298 393 F C 1.964 177.725 175.800 -0.066 0.000 1.090 393 F CA 0.830 58.864 58.000 0.057 0.000 1.323 393 F CB -0.026 39.037 39.000 0.105 0.000 1.028 393 F HN -0.094 nan 8.300 nan 0.000 0.492 394 I N -0.287 120.306 120.570 0.038 0.000 2.252 394 I HA -0.231 3.939 4.170 0.000 0.000 0.245 394 I C 2.261 178.280 176.117 -0.162 0.000 1.102 394 I CA 1.104 62.309 61.300 -0.157 0.000 1.385 394 I CB -0.423 37.381 38.000 -0.326 0.000 1.064 394 I HN 0.010 nan 8.210 nan 0.000 0.414 395 E N 0.543 120.714 120.200 -0.050 0.000 2.150 395 E HA -0.250 4.100 4.350 0.000 0.000 0.193 395 E C 1.934 178.441 176.600 -0.155 0.000 0.985 395 E CA 0.963 57.335 56.400 -0.047 0.000 0.814 395 E CB -0.156 29.546 29.700 0.003 0.000 0.752 395 E HN 0.535 nan 8.360 nan 0.000 0.466 396 E N 0.449 120.531 120.200 -0.197 0.000 2.047 396 E HA -0.151 4.199 4.350 0.000 0.000 0.191 396 E C 1.971 178.268 176.600 -0.506 0.000 0.987 396 E CA 1.014 57.260 56.400 -0.256 0.000 0.799 396 E CB 0.012 29.610 29.700 -0.169 0.000 0.752 396 E HN 0.161 nan 8.360 nan 0.000 0.449 397 A N 0.747 123.016 122.820 -0.919 0.000 1.877 397 A HA -0.247 4.073 4.320 0.000 0.000 0.216 397 A C 2.086 179.425 177.584 -0.408 0.000 1.186 397 A CA 1.844 53.262 52.037 -1.032 0.000 0.620 397 A CB -1.075 17.291 19.000 -1.057 0.000 0.822 397 A HN 0.585 nan 8.150 nan 0.000 0.443 398 H N -0.589 118.174 119.070 -0.512 0.000 2.319 398 H HA -0.173 4.383 4.556 0.000 0.000 0.299 398 H C 2.182 177.244 175.328 -0.443 0.000 1.092 398 H CA 1.677 57.313 56.048 -0.687 0.000 1.302 398 H CB -0.018 29.213 29.762 -0.884 0.000 1.373 398 H HN 0.597 nan 8.280 nan 0.000 0.497 399 Q N 0.026 119.614 119.800 -0.353 0.000 2.291 399 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 399 Q C 2.134 178.023 176.000 -0.185 0.000 0.976 399 Q CA 1.265 56.882 55.803 -0.310 0.000 0.875 399 Q CB 0.077 28.681 28.738 -0.223 0.000 0.927 399 Q HN 0.616 nan 8.270 nan 0.000 0.450 400 C N -2.158 117.056 119.300 -0.143 0.000 2.668 400 C HA 0.665 5.125 4.460 0.000 0.000 0.301 400 C C 1.330 176.300 174.990 -0.034 0.000 1.351 400 C CA -0.311 58.670 59.018 -0.063 0.000 1.757 400 C CB -0.737 27.000 27.740 -0.005 0.000 2.179 400 C HN 0.560 nan 8.230 nan 0.000 0.586 401 G N 1.522 110.287 108.800 -0.059 0.000 2.179 401 G HA2 -0.189 3.771 3.960 0.000 0.000 0.257 401 G HA3 -0.189 3.771 3.960 0.000 0.000 0.257 401 G C -0.083 174.839 174.900 0.036 0.000 1.010 401 G CA 0.455 45.549 45.100 -0.010 0.000 0.736 401 G HN 0.632 nan 8.290 nan 0.000 0.513 402 K N -0.288 120.129 120.400 0.029 0.000 2.238 402 K HA 0.703 5.023 4.320 0.000 0.000 0.239 402 K C 0.703 177.379 176.600 0.126 0.000 0.987 402 K CA 0.010 56.358 56.287 0.102 0.000 0.857 402 K CB 1.751 34.366 32.500 0.192 0.000 1.154 402 K HN 0.301 nan 8.250 nan 0.000 0.439 403 G N 0.345 109.268 108.800 0.205 0.000 2.461 403 G HA2 0.638 4.598 3.960 0.000 0.000 0.329 403 G HA3 0.638 4.598 3.960 0.000 0.000 0.329 403 G C -1.316 173.715 174.900 0.219 0.000 1.170 403 G CA -0.539 44.732 45.100 0.286 0.000 0.935 403 G HN 0.428 nan 8.290 nan 0.000 0.492 404 L N 0.375 121.733 121.223 0.226 0.000 2.408 404 L HA 0.710 5.050 4.340 0.000 0.000 0.268 404 L C -1.389 175.595 176.870 0.191 0.000 0.986 404 L CA -1.069 53.857 54.840 0.143 0.000 0.820 404 L CB 2.142 44.214 42.059 0.021 0.000 1.303 404 L HN 0.490 nan 8.230 nan 0.000 0.411 405 L N 6.110 127.403 121.223 0.117 0.000 2.296 405 L HA 0.627 4.967 4.340 0.000 0.000 0.286 405 L C -1.141 175.811 176.870 0.138 0.000 1.023 405 L CA 0.023 54.937 54.840 0.123 0.000 0.812 405 L CB 1.467 43.528 42.059 0.004 0.000 1.223 405 L HN 0.643 nan 8.230 nan 0.000 0.421 406 I N 5.104 125.752 120.570 0.131 0.000 2.433 406 I HA 0.608 4.778 4.170 0.000 0.000 0.292 406 I C -1.193 175.006 176.117 0.137 0.000 1.001 406 I CA -0.284 61.074 61.300 0.097 0.000 1.119 406 I CB 1.075 39.096 38.000 0.036 0.000 1.289 406 I HN 1.028 nan 8.210 nan 0.000 0.438 407 H N 5.008 124.105 119.070 0.045 0.000 2.990 407 H HA 0.728 5.284 4.556 0.000 0.000 0.336 407 H C -0.869 174.487 175.328 0.046 0.000 1.306 407 H CA -0.576 55.499 56.048 0.046 0.000 1.118 407 H CB 1.206 31.001 29.762 0.055 0.000 1.856 407 H HN 0.756 nan 8.280 nan 0.000 0.538 408 C N -0.187 119.165 119.300 0.086 0.000 4.318 408 C HA 0.451 4.911 4.460 0.000 0.000 0.283 408 C C 1.456 176.580 174.990 0.223 0.000 4.596 408 C CA -0.265 58.784 59.018 0.051 0.000 1.683 408 C CB 0.819 28.588 27.740 0.048 0.000 5.427 408 C HN 0.945 nan 8.230 nan 0.000 0.521 409 Q N 0.464 120.362 119.800 0.164 0.000 2.061 409 Q HA 0.176 4.516 4.340 0.000 0.000 0.195 409 Q C 2.149 178.227 176.000 0.131 0.000 0.967 409 Q CA 1.631 57.532 55.803 0.164 0.000 0.829 409 Q CB -0.170 28.668 28.738 0.166 0.000 0.900 409 Q HN 0.848 nan 8.270 nan 0.000 0.450 410 A N -0.615 122.272 122.820 0.112 0.000 2.197 410 A HA 0.370 4.690 4.320 0.000 0.000 0.210 410 A C 1.317 178.948 177.584 0.077 0.000 1.180 410 A CA 0.687 52.774 52.037 0.084 0.000 0.846 410 A CB 0.258 19.302 19.000 0.073 0.000 0.884 410 A HN 0.441 nan 8.150 nan 0.000 0.487 411 G N -1.044 107.812 108.800 0.092 0.000 2.176 411 G HA2 -0.221 3.739 3.960 0.000 0.000 0.252 411 G HA3 -0.221 3.739 3.960 0.000 0.000 0.252 411 G C 0.686 175.621 174.900 0.058 0.000 1.024 411 G CA 0.549 45.695 45.100 0.077 0.000 0.755 411 G HN 0.699 nan 8.290 nan 0.000 0.507 412 V N -0.857 119.101 119.914 0.072 0.000 2.908 412 V HA 0.213 4.333 4.120 0.000 0.000 0.240 412 V C 2.190 178.341 176.094 0.095 0.000 1.117 412 V CA 2.377 64.718 62.300 0.067 0.000 1.133 412 V CB 0.859 32.723 31.823 0.069 0.000 0.857 412 V HN 0.521 nan 8.190 nan 0.000 0.478 413 S N -0.887 114.899 115.700 0.144 0.000 3.066 413 S HA 0.117 4.587 4.470 0.000 0.000 0.235 413 S C 2.002 176.782 174.600 0.300 0.000 0.995 413 S CA 0.120 58.468 58.200 0.246 0.000 0.835 413 S CB 0.046 63.402 63.200 0.261 0.000 0.814 413 S HN 0.349 nan 8.310 nan 0.000 0.594 414 R N 1.422 122.089 120.500 0.278 0.000 2.075 414 R HA -0.052 4.288 4.340 0.000 0.000 0.230 414 R C 2.715 179.008 176.300 -0.012 0.000 1.140 414 R CA 2.070 58.237 56.100 0.111 0.000 0.928 414 R CB -0.644 29.727 30.300 0.118 0.000 0.834 414 R HN 0.605 nan 8.270 nan 0.000 0.429 415 S N 0.654 116.363 115.700 0.014 0.000 2.402 415 S HA -0.063 4.407 4.470 0.000 0.000 0.229 415 S C 2.224 176.821 174.600 -0.004 0.000 1.021 415 S CA 0.900 59.094 58.200 -0.011 0.000 0.974 415 S CB -0.202 63.001 63.200 0.006 0.000 0.800 415 S HN 0.389 nan 8.310 nan 0.000 0.484 416 A N 1.840 124.671 122.820 0.018 0.000 1.933 416 A HA -0.027 4.293 4.320 0.000 0.000 0.218 416 A C 2.397 179.978 177.584 -0.005 0.000 1.175 416 A CA 1.992 54.029 52.037 0.001 0.000 0.628 416 A CB -1.601 17.397 19.000 -0.004 0.000 0.814 416 A HN 0.541 nan 8.150 nan 0.000 0.444 417 T N 0.538 115.099 114.554 0.011 0.000 2.746 417 T HA -0.104 4.246 4.350 0.000 0.000 0.267 417 T C 1.794 176.434 174.700 -0.099 0.000 1.039 417 T CA 1.432 63.533 62.100 0.002 0.000 1.142 417 T CB -0.281 68.560 68.868 -0.046 0.000 0.866 417 T HN 0.321 nan 8.240 nan 0.000 0.444 418 I N 1.116 121.614 120.570 -0.120 0.000 2.226 418 I HA -0.103 4.067 4.170 0.000 0.000 0.245 418 I C 2.549 178.647 176.117 -0.032 0.000 1.100 418 I CA 1.066 62.268 61.300 -0.164 0.000 1.374 418 I CB -1.433 36.528 38.000 -0.065 0.000 1.057 418 I HN 0.129 nan 8.210 nan 0.000 0.413 419 V N 1.233 121.147 119.914 0.000 0.000 2.343 419 V HA -0.253 3.867 4.120 0.000 0.000 0.247 419 V C 2.518 178.649 176.094 0.063 0.000 1.051 419 V CA 1.595 63.922 62.300 0.045 0.000 1.036 419 V CB -0.372 31.457 31.823 0.010 0.000 0.654 419 V HN 0.267 nan 8.190 nan 0.000 0.451 420 I N 0.453 121.038 120.570 0.024 0.000 2.163 420 I HA -0.274 3.896 4.170 0.000 0.000 0.243 420 I C 2.668 178.813 176.117 0.047 0.000 1.085 420 I CA 1.604 62.931 61.300 0.046 0.000 1.347 420 I CB -0.593 37.451 38.000 0.074 0.000 1.044 420 I HN 0.296 nan 8.210 nan 0.000 0.408 421 A N 0.080 122.888 122.820 -0.021 0.000 1.902 421 A HA -0.296 4.024 4.320 0.000 0.000 0.217 421 A C 2.303 179.902 177.584 0.025 0.000 1.181 421 A CA 1.688 53.723 52.037 -0.003 0.000 0.623 421 A CB -1.096 17.417 19.000 -0.812 0.000 0.818 421 A HN 0.549 nan 8.150 nan 0.000 0.443 422 Y N 0.559 120.750 120.300 -0.181 0.000 2.165 422 Y HA -0.175 4.375 4.550 0.000 0.000 0.286 422 Y C 1.909 177.630 175.900 -0.298 0.000 1.155 422 Y CA 1.891 59.667 58.100 -0.540 0.000 1.164 422 Y CB -0.295 38.038 38.460 -0.212 0.000 0.978 422 Y HN 0.221 nan 8.280 nan 0.000 0.513 423 L N -0.696 120.416 121.223 -0.185 0.000 2.093 423 L HA -0.256 4.084 4.340 0.000 0.000 0.208 423 L C 2.481 179.188 176.870 -0.271 0.000 1.085 423 L CA 1.533 56.213 54.840 -0.267 0.000 0.755 423 L CB -0.486 41.462 42.059 -0.185 0.000 0.904 423 L HN 0.329 nan 8.230 nan 0.000 0.435 424 M N -0.540 118.965 119.600 -0.160 0.000 2.117 424 M HA -0.227 4.253 4.480 0.000 0.000 0.262 424 M C 2.391 178.542 176.300 -0.247 0.000 1.065 424 M CA 1.781 57.001 55.300 -0.133 0.000 1.114 424 M CB -0.243 32.363 32.600 0.011 0.000 1.361 424 M HN 0.102 nan 8.290 nan 0.000 0.408 425 K N -0.805 119.406 120.400 -0.315 0.000 2.098 425 K HA -0.104 4.216 4.320 0.000 0.000 0.203 425 K C 1.784 178.006 176.600 -0.630 0.000 1.051 425 K CA 1.008 57.024 56.287 -0.453 0.000 0.957 425 K CB 0.094 32.345 32.500 -0.415 0.000 0.738 425 K HN 0.418 nan 8.250 nan 0.000 0.447 426 H N -0.789 117.908 119.070 -0.621 0.000 2.562 426 H HA 0.039 4.595 4.556 0.000 0.000 0.267 426 H C 1.013 176.110 175.328 -0.385 0.000 0.959 426 H CA 1.478 57.192 56.048 -0.556 0.000 1.204 426 H CB 0.758 29.971 29.762 -0.916 0.000 1.430 426 H HN 0.350 nan 8.280 nan 0.000 0.545 427 T N -1.418 112.951 114.554 -0.307 0.000 3.132 427 T HA 0.134 4.484 4.350 0.000 0.000 0.274 427 T C 0.615 175.194 174.700 -0.201 0.000 1.011 427 T CA -0.540 61.425 62.100 -0.226 0.000 0.899 427 T CB 0.304 69.010 68.868 -0.271 0.000 1.089 427 T HN -0.001 nan 8.240 nan 0.000 0.543 428 R N 0.597 120.969 120.500 -0.214 0.000 3.502 428 R HA -0.131 4.209 4.340 0.000 0.000 0.266 428 R C -0.264 175.949 176.300 -0.144 0.000 1.077 428 R CA 0.512 56.506 56.100 -0.176 0.000 0.718 428 R CB -2.696 27.520 30.300 -0.140 0.000 1.120 428 R HN 0.598 nan 8.270 nan 0.000 0.457 429 M N 0.399 119.907 119.600 -0.153 0.000 2.249 429 M HA 0.108 4.588 4.480 0.000 0.000 0.351 429 M C 1.373 177.630 176.300 -0.071 0.000 1.180 429 M CA -0.019 55.216 55.300 -0.108 0.000 1.127 429 M CB 1.171 33.696 32.600 -0.126 0.000 1.546 429 M HN 0.201 nan 8.290 nan 0.000 0.461 430 T N -0.542 113.989 114.554 -0.038 0.000 2.795 430 T HA 0.020 4.370 4.350 0.000 0.000 0.314 430 T C 1.114 175.828 174.700 0.022 0.000 1.069 430 T CA -0.643 61.447 62.100 -0.016 0.000 1.071 430 T CB 0.738 69.604 68.868 -0.003 0.000 0.988 430 T HN 0.775 nan 8.240 nan 0.000 0.543 431 M N 1.479 121.107 119.600 0.046 0.000 2.108 431 M HA -0.137 4.343 4.480 0.000 0.000 0.261 431 M C 2.246 178.623 176.300 0.128 0.000 1.066 431 M CA 2.785 58.148 55.300 0.105 0.000 1.107 431 M CB -1.759 30.911 32.600 0.116 0.000 1.356 431 M HN 1.022 nan 8.290 nan 0.000 0.406 432 T N -1.633 112.968 114.554 0.079 0.000 2.746 432 T HA -0.149 4.201 4.350 0.000 0.000 0.267 432 T C 1.495 176.272 174.700 0.128 0.000 1.039 432 T CA 1.636 63.782 62.100 0.077 0.000 1.142 432 T CB -0.675 68.210 68.868 0.027 0.000 0.866 432 T HN 0.300 nan 8.240 nan 0.000 0.444 433 D N 1.878 122.335 120.400 0.095 0.000 2.144 433 D HA 0.095 4.735 4.640 0.000 0.000 0.200 433 D C 2.479 178.870 176.300 0.152 0.000 0.978 433 D CA 1.348 55.411 54.000 0.106 0.000 0.833 433 D CB -0.579 40.253 40.800 0.053 0.000 0.961 433 D HN 0.568 nan 8.370 nan 0.000 0.470 434 A N -0.041 122.852 122.820 0.122 0.000 1.898 434 A HA -0.191 4.129 4.320 0.000 0.000 0.216 434 A C 2.173 179.887 177.584 0.215 0.000 1.181 434 A CA 1.011 53.118 52.037 0.116 0.000 0.620 434 A CB -0.976 18.060 19.000 0.060 0.000 0.819 434 A HN 0.314 nan 8.150 nan 0.000 0.442 435 Y N 0.639 121.002 120.300 0.104 0.000 2.145 435 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 435 Y C 2.336 178.299 175.900 0.105 0.000 1.145 435 Y CA 2.279 60.441 58.100 0.103 0.000 1.148 435 Y CB -0.091 38.420 38.460 0.086 0.000 0.981 435 Y HN 0.233 nan 8.280 nan 0.000 0.507 436 K N -0.742 119.876 120.400 0.364 0.000 2.147 436 K HA -0.193 4.127 4.320 0.000 0.000 0.205 436 K C 1.940 178.636 176.600 0.159 0.000 1.049 436 K CA 1.527 57.960 56.287 0.242 0.000 0.936 436 K CB -0.442 32.166 32.500 0.181 0.000 0.722 436 K HN 0.330 nan 8.250 nan 0.000 0.446 437 F N 1.302 121.274 119.950 0.038 0.000 2.102 437 F HA -0.239 4.288 4.527 0.000 0.000 0.298 437 F C 1.907 177.684 175.800 -0.037 0.000 1.105 437 F CA 1.240 59.236 58.000 -0.006 0.000 1.239 437 F CB -0.123 38.868 39.000 -0.015 0.000 0.991 437 F HN -0.283 nan 8.300 nan 0.000 0.474 438 V N 0.339 120.340 119.914 0.146 0.000 2.358 438 V HA -0.265 3.855 4.120 0.000 0.000 0.246 438 V C 2.305 178.328 176.094 -0.119 0.000 1.047 438 V CA 2.152 64.447 62.300 -0.009 0.000 1.035 438 V CB -0.739 31.077 31.823 -0.012 0.000 0.658 438 V HN 0.242 nan 8.190 nan 0.000 0.452 439 K N 1.061 121.389 120.400 -0.120 0.000 2.147 439 K HA -0.092 4.228 4.320 0.000 0.000 0.205 439 K C 2.045 178.603 176.600 -0.069 0.000 1.049 439 K CA 1.571 57.802 56.287 -0.094 0.000 0.936 439 K CB -0.807 31.687 32.500 -0.010 0.000 0.722 439 K HN 0.419 nan 8.250 nan 0.000 0.446 440 G N 0.519 109.266 108.800 -0.089 0.000 2.422 440 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 440 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 440 G C 1.243 176.053 174.900 -0.151 0.000 1.146 440 G CA 0.846 45.879 45.100 -0.112 0.000 0.769 440 G HN 0.321 nan 8.290 nan 0.000 0.547 441 K N -0.751 119.520 120.400 -0.215 0.000 2.186 441 K HA 0.117 4.437 4.320 0.000 0.000 0.202 441 K C 1.306 177.837 176.600 -0.116 0.000 1.052 441 K CA 0.196 56.365 56.287 -0.197 0.000 0.965 441 K CB 0.306 32.641 32.500 -0.276 0.000 0.746 441 K HN 0.082 nan 8.250 nan 0.000 0.457 442 R N 0.986 121.426 120.500 -0.100 0.000 2.547 442 R HA 0.157 4.497 4.340 0.000 0.000 0.280 442 R C -2.504 173.765 176.300 -0.052 0.000 1.630 442 R CA -1.662 54.400 56.100 -0.063 0.000 1.470 442 R CB 0.866 31.133 30.300 -0.054 0.000 1.178 442 R HN -0.150 nan 8.270 nan 0.000 0.591 443 P HA -0.190 nan 4.420 nan 0.000 0.219 443 P C 0.994 178.292 177.300 -0.003 0.000 1.144 443 P CA 1.218 64.308 63.100 -0.016 0.000 0.806 443 P CB -0.006 31.688 31.700 -0.010 0.000 0.771 444 I N -3.375 117.192 120.570 -0.005 0.000 3.291 444 I HA 0.052 4.222 4.170 0.000 0.000 0.279 444 I C 0.976 177.099 176.117 0.011 0.000 1.294 444 I CA -0.169 61.137 61.300 0.009 0.000 1.428 444 I CB -0.987 37.021 38.000 0.013 0.000 1.070 444 I HN -0.182 nan 8.210 nan 0.000 0.478 445 I N -0.314 120.245 120.570 -0.019 0.000 2.692 445 I HA 0.273 4.443 4.170 0.000 0.000 0.284 445 I C 0.376 176.496 176.117 0.005 0.000 1.159 445 I CA 0.399 61.679 61.300 -0.033 0.000 1.423 445 I CB 0.838 38.763 38.000 -0.126 0.000 1.380 445 I HN 0.078 nan 8.210 nan 0.000 0.580 446 S N 5.439 121.172 115.700 0.055 0.000 2.777 446 S HA 0.419 4.889 4.470 0.000 0.000 0.140 446 S C -2.568 172.130 174.600 0.163 0.000 1.233 446 S CA -0.841 57.440 58.200 0.135 0.000 1.157 446 S CB 0.035 63.301 63.200 0.110 0.000 1.600 446 S HN 0.609 nan 8.310 nan 0.000 0.432 447 P HA 0.103 nan 4.420 nan 0.000 0.265 447 P C -0.117 177.311 177.300 0.212 0.000 1.187 447 P CA -0.006 63.269 63.100 0.292 0.000 0.766 447 P CB 0.263 32.182 31.700 0.365 0.000 0.820 448 N N 2.525 121.279 118.700 0.089 0.000 2.340 448 N HA -0.023 4.717 4.740 0.000 0.000 0.236 448 N C 0.835 176.334 175.510 -0.018 0.000 1.296 448 N CA 0.066 53.073 53.050 -0.071 0.000 0.896 448 N CB -0.117 38.188 38.487 -0.304 0.000 1.127 448 N HN 0.262 nan 8.380 nan 0.000 0.442 449 L N -0.889 120.317 121.223 -0.027 0.000 2.131 449 L HA -0.171 4.169 4.340 0.000 0.000 0.210 449 L C 2.118 179.002 176.870 0.023 0.000 1.092 449 L CA 1.401 56.251 54.840 0.016 0.000 0.759 449 L CB -0.795 41.265 42.059 0.002 0.000 0.903 449 L HN 0.731 nan 8.230 nan 0.000 0.435 450 N N 0.861 119.526 118.700 -0.058 0.000 2.084 450 N HA -0.225 4.515 4.740 0.000 0.000 0.190 450 N C 1.823 177.437 175.510 0.173 0.000 1.030 450 N CA 1.769 54.814 53.050 -0.009 0.000 0.849 450 N CB -0.396 38.017 38.487 -0.123 0.000 1.012 450 N HN 0.303 nan 8.380 nan 0.000 0.423 451 F N -0.338 119.668 119.950 0.094 0.000 2.216 451 F HA -0.112 4.415 4.527 0.000 0.000 0.300 451 F C 2.238 178.133 175.800 0.158 0.000 1.085 451 F CA 0.182 58.261 58.000 0.132 0.000 1.326 451 F CB -0.127 38.962 39.000 0.149 0.000 1.027 451 F HN 0.094 nan 8.300 nan 0.000 0.497 452 M N 0.273 120.061 119.600 0.315 0.000 2.159 452 M HA -0.099 4.381 4.480 0.000 0.000 0.263 452 M C 2.558 178.975 176.300 0.195 0.000 1.063 452 M CA 1.493 56.938 55.300 0.241 0.000 1.110 452 M CB -1.943 30.756 32.600 0.166 0.000 1.374 452 M HN 0.190 nan 8.290 nan 0.000 0.411 453 G N -0.268 108.629 108.800 0.162 0.000 2.422 453 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 453 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 453 G C 1.519 176.512 174.900 0.156 0.000 1.146 453 G CA 0.399 45.577 45.100 0.129 0.000 0.769 453 G HN 0.527 nan 8.290 nan 0.000 0.547 454 Q N -0.376 119.541 119.800 0.195 0.000 2.167 454 Q HA 0.123 4.463 4.340 0.000 0.000 0.202 454 Q C 2.593 178.759 176.000 0.276 0.000 0.970 454 Q CA 0.542 56.454 55.803 0.180 0.000 0.855 454 Q CB -0.171 28.652 28.738 0.142 0.000 0.911 454 Q HN 0.428 nan 8.270 nan 0.000 0.438 455 L N 0.207 121.627 121.223 0.328 0.000 2.093 455 L HA -0.171 4.169 4.340 0.000 0.000 0.208 455 L C 2.220 179.287 176.870 0.328 0.000 1.085 455 L CA 0.785 55.862 54.840 0.395 0.000 0.755 455 L CB -0.247 42.018 42.059 0.343 0.000 0.904 455 L HN 0.272 nan 8.230 nan 0.000 0.435 456 L N -0.344 121.014 121.223 0.225 0.000 2.056 456 L HA -0.218 4.122 4.340 0.000 0.000 0.207 456 L C 2.647 179.610 176.870 0.154 0.000 1.078 456 L CA 1.321 56.255 54.840 0.156 0.000 0.749 456 L CB -0.356 41.768 42.059 0.109 0.000 0.901 456 L HN 0.349 nan 8.230 nan 0.000 0.433 457 E N -0.057 120.247 120.200 0.173 0.000 2.106 457 E HA -0.278 4.072 4.350 0.000 0.000 0.192 457 E C 2.159 178.893 176.600 0.223 0.000 0.984 457 E CA 1.156 57.648 56.400 0.154 0.000 0.806 457 E CB -0.097 29.679 29.700 0.125 0.000 0.750 457 E HN 0.364 nan 8.360 nan 0.000 0.458 458 F N 2.114 122.144 119.950 0.133 0.000 2.186 458 F HA -0.079 4.448 4.527 0.000 0.000 0.299 458 F C 2.121 178.001 175.800 0.133 0.000 1.090 458 F CA 1.776 59.883 58.000 0.178 0.000 1.307 458 F CB -0.244 38.972 39.000 0.360 0.000 1.019 458 F HN 0.074 nan 8.300 nan 0.000 0.489 459 E N 0.129 120.388 120.200 0.098 0.000 2.077 459 E HA -0.230 4.120 4.350 0.000 0.000 0.193 459 E C 2.021 178.578 176.600 -0.072 0.000 0.989 459 E CA 1.630 58.000 56.400 -0.051 0.000 0.800 459 E CB -0.174 29.546 29.700 0.033 0.000 0.746 459 E HN 0.590 nan 8.360 nan 0.000 0.452 460 E N 0.330 120.528 120.200 -0.004 0.000 2.077 460 E HA -0.186 4.164 4.350 0.000 0.000 0.193 460 E C 1.853 178.434 176.600 -0.031 0.000 0.989 460 E CA 1.242 57.636 56.400 -0.009 0.000 0.800 460 E CB -0.025 29.688 29.700 0.022 0.000 0.746 460 E HN 0.301 nan 8.360 nan 0.000 0.452 461 D N 0.838 121.225 120.400 -0.022 0.000 2.117 461 D HA -0.125 4.515 4.640 0.000 0.000 0.197 461 D C 2.078 178.315 176.300 -0.104 0.000 0.987 461 D CA 0.754 54.739 54.000 -0.025 0.000 0.829 461 D CB -0.197 40.637 40.800 0.056 0.000 0.961 461 D HN 0.130 nan 8.370 nan 0.000 0.460 462 L N 0.784 121.865 121.223 -0.238 0.000 2.017 462 L HA -0.166 4.174 4.340 0.000 0.000 0.208 462 L C 2.069 178.842 176.870 -0.161 0.000 1.073 462 L CA 0.915 55.590 54.840 -0.276 0.000 0.745 462 L CB -0.367 41.434 42.059 -0.430 0.000 0.894 462 L HN 0.000 nan 8.230 nan 0.000 0.432 463 N N 0.404 119.027 118.700 -0.129 0.000 2.223 463 N HA -0.166 4.574 4.740 0.000 0.000 0.185 463 N C 1.134 176.607 175.510 -0.062 0.000 1.016 463 N CA 1.258 54.257 53.050 -0.086 0.000 0.863 463 N CB -0.480 37.968 38.487 -0.064 0.000 0.983 463 N HN 0.492 nan 8.380 nan 0.000 0.429 464 N N 0.229 118.897 118.700 -0.053 0.000 2.322 464 N HA 0.168 4.908 4.740 0.000 0.000 0.194 464 N C 0.741 176.231 175.510 -0.032 0.000 1.126 464 N CA 0.076 53.106 53.050 -0.033 0.000 0.845 464 N CB 0.493 38.968 38.487 -0.020 0.000 0.976 464 N HN 0.132 nan 8.380 nan 0.000 0.475 465 G N 0.000 108.772 108.800 -0.047 0.000 5.446 465 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 465 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 465 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 465 G HN 0.000 nan 8.290 nan 0.000 0.925