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 1czz_1_B DATA FIRST_RESID 315 DATA SEQUENCE EALSSKVQQL ERSIGLKDLA MADLEQKVLE MEASTYDGVF IWKISDFPRK DATA SEQUENCE RQEAVAGRIP AIFSPAFYTS RYGYKMCLRI YLNGDGTGRG THLSLFFVVM DATA SEQUENCE KGPNDALLRW PFNQKVTLML LDQNNREHVI DAFRPDVTSS SFQRPVNDMN DATA SEQUENCE IASGCPLFCP VSKMEAKNSY VRDDAIFIKA IVDLTGL 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 315 E HA 0.000 nan 4.350 nan 0.000 0.291 315 E C 0.000 176.600 176.600 -0.000 0.000 1.382 315 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 315 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 316 A N 0.188 123.008 122.820 -0.000 0.000 1.863 316 A HA 0.275 4.599 4.320 0.007 0.000 0.218 316 A C 2.320 179.904 177.584 0.000 0.000 1.233 316 A CA 4.349 56.386 52.037 0.000 0.000 0.655 316 A CB -0.953 18.047 19.000 0.000 0.000 0.839 316 A HN 1.947 nan 8.150 nan 0.000 0.454 317 L N -3.089 118.134 121.223 0.000 0.000 3.519 317 L HA 0.799 5.142 4.340 0.007 0.000 0.323 317 L C 1.906 178.776 176.870 0.000 0.000 1.289 317 L CA 1.332 56.172 54.840 0.000 0.000 1.039 317 L CB -1.469 40.590 42.059 0.000 0.000 1.438 317 L HN 0.852 nan 8.230 nan 0.000 0.619 318 S N -0.117 115.583 115.700 0.000 0.000 2.478 318 S HA 0.066 4.540 4.470 0.007 0.000 0.222 318 S C 2.198 176.798 174.600 0.000 0.000 1.008 318 S CA 1.346 59.547 58.200 0.000 0.000 0.928 318 S CB -0.247 62.953 63.200 0.000 0.000 0.781 318 S HN 1.383 nan 8.310 nan 0.000 0.518 319 S N 0.557 116.257 115.700 -0.000 0.000 2.469 319 S HA 0.059 4.533 4.470 0.007 0.000 0.238 319 S C 1.906 176.506 174.600 -0.000 0.000 0.998 319 S CA 1.419 59.619 58.200 -0.000 0.000 0.957 319 S CB -0.411 62.788 63.200 -0.000 0.000 0.764 319 S HN 0.737 nan 8.310 nan 0.000 0.514 320 K N 1.355 121.755 120.400 0.000 0.000 2.121 320 K HA 0.425 4.749 4.320 0.007 0.000 0.203 320 K C 2.269 178.869 176.600 0.000 0.000 1.041 320 K CA 1.007 57.294 56.287 0.000 0.000 0.969 320 K CB -1.360 31.140 32.500 0.000 0.000 0.799 320 K HN 0.305 nan 8.250 nan 0.000 0.456 321 V N 1.667 121.582 119.914 0.000 0.000 2.343 321 V HA -0.211 3.913 4.120 0.007 0.000 0.247 321 V C 3.174 179.268 176.094 0.001 0.000 1.051 321 V CA 2.423 64.724 62.300 0.001 0.000 1.036 321 V CB -0.945 30.878 31.823 0.001 0.000 0.654 321 V HN 0.761 nan 8.190 nan 0.000 0.451 322 Q N -0.521 119.280 119.800 0.000 0.000 2.541 322 Q HA -0.080 4.264 4.340 0.007 0.000 0.215 322 Q C 1.932 177.933 176.000 0.000 0.000 0.977 322 Q CA 1.841 57.644 55.803 0.000 0.000 0.934 322 Q CB -1.034 27.704 28.738 0.000 0.000 0.988 322 Q HN 0.862 nan 8.270 nan 0.000 0.521 323 Q N -1.603 118.197 119.800 0.000 0.000 2.402 323 Q HA 0.545 4.889 4.340 0.007 0.000 0.231 323 Q C 2.442 178.442 176.000 0.000 0.000 0.888 323 Q CA 1.182 56.985 55.803 -0.000 0.000 0.938 323 Q CB -0.702 28.036 28.738 -0.000 0.000 1.086 323 Q HN 1.192 nan 8.270 nan 0.000 0.543 324 L N 0.371 121.594 121.223 0.001 0.000 2.109 324 L HA 0.275 4.619 4.340 0.007 0.000 0.207 324 L C 2.568 179.438 176.870 0.001 0.000 1.086 324 L CA 2.585 57.426 54.840 0.001 0.000 0.760 324 L CB -1.823 40.237 42.059 0.001 0.000 0.910 324 L HN 0.735 nan 8.230 nan 0.000 0.437 325 E N 0.393 120.594 120.200 0.001 0.000 2.153 325 E HA -0.156 4.198 4.350 0.007 0.000 0.194 325 E C 2.455 179.055 176.600 0.001 0.000 0.988 325 E CA 2.193 58.593 56.400 0.001 0.000 0.811 325 E CB -0.998 28.702 29.700 0.001 0.000 0.746 325 E HN 0.897 nan 8.360 nan 0.000 0.466 326 R N 0.346 120.846 120.500 0.001 0.000 2.236 326 R HA 0.234 4.578 4.340 0.007 0.000 0.208 326 R C 2.537 178.837 176.300 0.000 0.000 1.036 326 R CA 1.570 57.670 56.100 0.000 0.000 1.001 326 R CB -0.997 29.303 30.300 -0.000 0.000 0.896 326 R HN 0.486 nan 8.270 nan 0.000 0.464 327 S N 0.070 115.771 115.700 0.001 0.000 2.336 327 S HA -0.024 4.450 4.470 0.007 0.000 0.216 327 S C 2.413 177.014 174.600 0.001 0.000 1.032 327 S CA 1.744 59.945 58.200 0.001 0.000 0.973 327 S CB -0.553 62.648 63.200 0.001 0.000 0.888 327 S HN 0.792 nan 8.310 nan 0.000 0.455 328 I N 1.453 122.024 120.570 0.002 0.000 2.194 328 I HA 0.004 4.178 4.170 0.007 0.000 0.246 328 I C 2.706 178.824 176.117 0.002 0.000 1.093 328 I CA 2.390 63.692 61.300 0.002 0.000 1.355 328 I CB -2.149 35.852 38.000 0.003 0.000 1.046 328 I HN 0.561 nan 8.210 nan 0.000 0.413 329 G N -0.176 108.625 108.800 0.002 0.000 2.422 329 G HA2 0.127 4.091 3.960 0.007 0.000 0.218 329 G HA3 0.127 4.091 3.960 0.007 0.000 0.218 329 G C 1.650 176.551 174.900 0.001 0.000 1.140 329 G CA 1.722 46.823 45.100 0.002 0.000 0.775 329 G HN 1.397 nan 8.290 nan 0.000 0.545 330 L N 0.089 121.312 121.223 0.001 0.000 2.418 330 L HA 0.426 4.770 4.340 0.007 0.000 0.218 330 L C 2.498 179.368 176.870 0.000 0.000 1.125 330 L CA 2.107 56.947 54.840 0.000 0.000 0.835 330 L CB -0.682 41.377 42.059 -0.001 0.000 0.953 330 L HN 0.328 nan 8.230 nan 0.000 0.454 331 K N -0.608 119.792 120.400 0.001 0.000 2.202 331 K HA -0.123 4.201 4.320 0.007 0.000 0.201 331 K C 1.720 178.322 176.600 0.003 0.000 1.051 331 K CA 1.224 57.512 56.287 0.002 0.000 0.977 331 K CB -0.134 32.367 32.500 0.002 0.000 0.792 331 K HN 0.518 nan 8.250 nan 0.000 0.469 332 D N 1.387 121.789 120.400 0.003 0.000 2.271 332 D HA -0.136 4.508 4.640 0.007 0.000 0.207 332 D C 1.797 178.100 176.300 0.005 0.000 0.983 332 D CA 0.800 54.803 54.000 0.005 0.000 0.878 332 D CB 0.046 40.849 40.800 0.004 0.000 0.920 332 D HN 0.215 nan 8.370 nan 0.000 0.479 333 L N -0.305 120.919 121.223 0.003 0.000 2.179 333 L HA 0.034 4.378 4.340 0.007 0.000 0.208 333 L C 2.347 179.219 176.870 0.003 0.000 1.096 333 L CA 0.701 55.543 54.840 0.003 0.000 0.779 333 L CB -0.240 41.819 42.059 0.001 0.000 0.922 333 L HN -0.007 nan 8.230 nan 0.000 0.443 334 A N -0.299 122.522 122.820 0.002 0.000 1.969 334 A HA -0.227 4.097 4.320 0.007 0.000 0.218 334 A C 2.199 179.786 177.584 0.005 0.000 1.169 334 A CA 1.542 53.580 52.037 0.002 0.000 0.635 334 A CB -0.367 18.634 19.000 0.002 0.000 0.810 334 A HN 0.349 nan 8.150 nan 0.000 0.445 335 M N 0.159 119.763 119.600 0.006 0.000 2.229 335 M HA 0.084 4.567 4.480 0.007 0.000 0.264 335 M C 1.997 178.303 176.300 0.011 0.000 1.063 335 M CA 1.488 56.794 55.300 0.009 0.000 1.114 335 M CB -0.555 32.050 32.600 0.009 0.000 1.387 335 M HN 0.336 nan 8.290 nan 0.000 0.420 336 A N -0.048 122.778 122.820 0.010 0.000 1.968 336 A HA 0.027 4.350 4.320 0.007 0.000 0.217 336 A C 1.912 179.502 177.584 0.011 0.000 1.169 336 A CA 2.008 54.052 52.037 0.012 0.000 0.638 336 A CB -1.853 17.153 19.000 0.010 0.000 0.812 336 A HN 0.621 nan 8.150 nan 0.000 0.446 337 D N 0.134 120.539 120.400 0.007 0.000 2.075 337 D HA -0.083 4.561 4.640 0.007 0.000 0.196 337 D C 1.941 178.246 176.300 0.009 0.000 0.985 337 D CA 1.640 55.643 54.000 0.005 0.000 0.834 337 D CB -0.720 40.081 40.800 0.001 0.000 0.987 337 D HN 0.348 nan 8.370 nan 0.000 0.452 338 L N 0.887 122.116 121.223 0.011 0.000 2.021 338 L HA -0.211 4.133 4.340 0.007 0.000 0.215 338 L C 2.309 179.191 176.870 0.020 0.000 1.074 338 L CA 2.668 57.516 54.840 0.014 0.000 0.760 338 L CB -0.819 41.248 42.059 0.014 0.000 0.889 338 L HN 0.459 nan 8.230 nan 0.000 0.433 339 E N -1.140 119.072 120.200 0.021 0.000 2.160 339 E HA -0.305 4.049 4.350 0.007 0.000 0.195 339 E C 2.199 178.818 176.600 0.032 0.000 0.991 339 E CA 1.408 57.824 56.400 0.027 0.000 0.810 339 E CB -0.183 29.532 29.700 0.025 0.000 0.742 339 E HN 0.837 nan 8.360 nan 0.000 0.466 340 Q N 1.046 120.863 119.800 0.027 0.000 2.123 340 Q HA -0.131 4.213 4.340 0.007 0.000 0.199 340 Q C 2.151 178.169 176.000 0.030 0.000 0.966 340 Q CA 2.019 57.840 55.803 0.029 0.000 0.845 340 Q CB -0.998 27.751 28.738 0.019 0.000 0.907 340 Q HN 0.385 nan 8.270 nan 0.000 0.439 341 K N 0.007 120.422 120.400 0.026 0.000 2.103 341 K HA 0.193 4.517 4.320 0.007 0.000 0.204 341 K C 2.387 179.012 176.600 0.041 0.000 1.052 341 K CA 1.205 57.509 56.287 0.029 0.000 0.945 341 K CB -0.816 31.698 32.500 0.022 0.000 0.722 341 K HN 0.442 nan 8.250 nan 0.000 0.443 342 V N 0.580 120.519 119.914 0.041 0.000 2.379 342 V HA -0.151 3.973 4.120 0.007 0.000 0.245 342 V C 2.449 178.579 176.094 0.059 0.000 1.044 342 V CA 1.467 63.795 62.300 0.047 0.000 1.036 342 V CB -0.339 31.509 31.823 0.040 0.000 0.664 342 V HN 0.489 nan 8.190 nan 0.000 0.453 343 L N 1.217 122.476 121.223 0.060 0.000 2.083 343 L HA -0.137 4.207 4.340 0.007 0.000 0.209 343 L C 2.670 179.594 176.870 0.089 0.000 1.083 343 L CA 2.655 57.539 54.840 0.074 0.000 0.752 343 L CB -0.893 41.208 42.059 0.071 0.000 0.899 343 L HN 0.473 nan 8.230 nan 0.000 0.433 344 E N -0.937 119.309 120.200 0.076 0.000 2.072 344 E HA -0.229 4.125 4.350 0.007 0.000 0.191 344 E C 2.040 178.703 176.600 0.105 0.000 0.985 344 E CA 1.750 58.198 56.400 0.080 0.000 0.801 344 E CB -0.780 28.949 29.700 0.047 0.000 0.750 344 E HN 0.641 nan 8.360 nan 0.000 0.452 345 M N -0.345 119.314 119.600 0.098 0.000 2.229 345 M HA -0.066 4.418 4.480 0.007 0.000 0.264 345 M C 2.388 178.767 176.300 0.132 0.000 1.063 345 M CA 1.679 57.049 55.300 0.116 0.000 1.114 345 M CB -0.013 32.642 32.600 0.091 0.000 1.387 345 M HN 0.431 nan 8.290 nan 0.000 0.420 346 E N 0.176 120.445 120.200 0.115 0.000 2.274 346 E HA -0.091 4.263 4.350 0.007 0.000 0.194 346 E C 1.499 178.184 176.600 0.141 0.000 0.996 346 E CA 0.916 57.384 56.400 0.114 0.000 0.840 346 E CB 0.214 29.970 29.700 0.094 0.000 0.772 346 E HN 0.470 nan 8.360 nan 0.000 0.491 347 A N 0.611 123.536 122.820 0.175 0.000 2.252 347 A HA 0.103 4.427 4.320 0.007 0.000 0.213 347 A C 0.937 178.726 177.584 0.343 0.000 1.188 347 A CA 0.135 52.318 52.037 0.244 0.000 0.863 347 A CB 0.186 19.358 19.000 0.285 0.000 0.893 347 A HN 0.232 nan 8.150 nan 0.000 0.495 348 S N 0.956 116.808 115.700 0.254 0.000 2.562 348 S HA 0.446 4.920 4.470 0.007 0.000 0.281 348 S C 0.232 174.960 174.600 0.213 0.000 1.333 348 S CA 0.390 58.720 58.200 0.216 0.000 1.052 348 S CB 0.512 63.802 63.200 0.151 0.000 0.884 348 S HN 0.754 nan 8.310 nan 0.000 0.506 349 T N -0.427 114.226 114.554 0.165 0.000 2.901 349 T HA 0.615 4.969 4.350 0.007 0.000 0.293 349 T C -0.897 173.820 174.700 0.027 0.000 1.084 349 T CA -0.747 61.479 62.100 0.211 0.000 1.008 349 T CB 0.971 69.995 68.868 0.261 0.000 1.170 349 T HN 0.606 nan 8.240 nan 0.000 0.509 350 Y N 0.019 120.453 120.300 0.222 0.000 2.719 350 Y HA 0.263 4.815 4.550 0.003 0.000 0.251 350 Y C 0.753 176.763 175.900 0.183 0.000 1.159 350 Y CA -0.907 57.316 58.100 0.204 0.000 1.166 350 Y CB 0.479 38.967 38.460 0.046 0.000 1.219 350 Y HN 0.786 nan 8.280 nan 0.000 0.551 351 D N -2.184 118.389 120.400 0.287 0.000 2.469 351 D HA 0.271 4.915 4.640 0.007 0.000 0.215 351 D C 1.764 178.190 176.300 0.210 0.000 1.154 351 D CA 0.465 54.593 54.000 0.215 0.000 0.832 351 D CB 0.353 41.246 40.800 0.155 0.000 1.008 351 D HN 0.246 nan 8.370 nan 0.000 0.506 352 G N -0.257 108.714 108.800 0.285 0.000 2.176 352 G HA2 -0.241 3.723 3.960 0.007 0.000 0.253 352 G HA3 -0.241 3.723 3.960 0.007 0.000 0.253 352 G C 0.028 175.056 174.900 0.214 0.000 0.979 352 G CA 0.300 45.589 45.100 0.314 0.000 0.641 352 G HN 0.390 nan 8.290 nan 0.000 0.530 353 V N 0.538 120.523 119.914 0.118 0.000 2.483 353 V HA 0.800 4.924 4.120 0.007 0.000 0.295 353 V C -0.471 175.581 176.094 -0.070 0.000 1.035 353 V CA -0.638 61.668 62.300 0.010 0.000 0.896 353 V CB 1.693 33.528 31.823 0.020 0.000 0.986 353 V HN 0.459 nan 8.190 nan 0.000 0.447 354 F N 5.447 125.150 119.950 -0.412 0.000 2.607 354 F HA 0.648 5.178 4.527 0.005 0.000 0.322 354 F C -0.842 174.823 175.800 -0.225 0.000 1.176 354 F CA -0.652 57.047 58.000 -0.501 0.000 0.977 354 F CB 1.315 39.511 39.000 -1.340 0.000 1.242 354 F HN 0.341 nan 8.300 nan 0.000 0.465 355 I N 5.274 125.446 120.570 -0.663 0.000 2.339 355 I HA 0.183 4.357 4.170 0.007 0.000 0.290 355 I C -1.470 174.350 176.117 -0.495 0.000 0.994 355 I CA -0.655 60.424 61.300 -0.368 0.000 1.191 355 I CB 1.205 39.104 38.000 -0.169 0.000 1.343 355 I HN 0.618 nan 8.210 nan 0.000 0.458 356 W N 8.790 129.869 121.300 -0.368 0.000 2.318 356 W HA 0.374 5.038 4.660 0.007 0.000 0.315 356 W C -0.441 176.035 176.519 -0.072 0.000 1.033 356 W CA -1.476 55.746 57.345 -0.205 0.000 1.275 356 W CB 0.853 30.363 29.460 0.082 0.000 1.250 356 W HN 0.327 nan 8.180 nan 0.000 0.421 357 K N 6.825 127.243 120.400 0.030 0.000 2.258 357 K HA 0.410 4.734 4.320 0.007 0.000 0.284 357 K C -0.705 175.625 176.600 -0.449 0.000 1.051 357 K CA -0.316 55.744 56.287 -0.379 0.000 0.923 357 K CB 0.477 32.798 32.500 -0.299 0.000 1.046 357 K HN 0.555 nan 8.250 nan 0.000 0.474 358 I N 3.514 123.724 120.570 -0.600 0.000 2.382 358 I HA 0.148 4.322 4.170 0.007 0.000 0.285 358 I C -0.315 175.639 176.117 -0.271 0.000 1.007 358 I CA -0.539 60.490 61.300 -0.452 0.000 1.142 358 I CB 1.853 39.524 38.000 -0.550 0.000 1.289 358 I HN 0.547 nan 8.210 nan 0.000 0.453 359 S N 3.573 119.181 115.700 -0.154 0.000 2.713 359 S HA 0.317 4.791 4.470 0.007 0.000 0.283 359 S C -0.231 174.361 174.600 -0.013 0.000 1.161 359 S CA -0.453 57.697 58.200 -0.084 0.000 0.999 359 S CB 1.006 64.167 63.200 -0.065 0.000 1.039 359 S HN 0.722 nan 8.310 nan 0.000 0.548 360 D N 0.138 120.545 120.400 0.013 0.000 2.716 360 D HA -0.161 4.483 4.640 0.007 0.000 0.239 360 D C 0.029 176.351 176.300 0.035 0.000 1.125 360 D CA 0.315 54.326 54.000 0.019 0.000 0.681 360 D CB -1.437 39.363 40.800 -0.001 0.000 1.070 360 D HN 0.459 nan 8.370 nan 0.000 0.432 361 F N -0.050 119.852 119.950 -0.079 0.000 2.126 361 F HA -0.023 4.507 4.527 0.006 0.000 0.299 361 F C 0.175 175.946 175.800 -0.049 0.000 1.096 361 F CA 1.942 59.894 58.000 -0.080 0.000 1.255 361 F CB -1.349 37.602 39.000 -0.083 0.000 0.997 361 F HN 0.228 nan 8.300 nan 0.000 0.479 362 P HA -0.261 nan 4.420 nan 0.000 0.213 362 P C 1.955 179.139 177.300 -0.193 0.000 1.170 362 P CA 2.815 65.816 63.100 -0.164 0.000 0.902 362 P CB -0.484 31.199 31.700 -0.029 0.000 0.789 363 R N -0.278 120.154 120.500 -0.114 0.000 2.080 363 R HA -0.191 4.153 4.340 0.007 0.000 0.236 363 R C 2.481 178.705 176.300 -0.127 0.000 1.137 363 R CA 2.391 58.434 56.100 -0.095 0.000 0.943 363 R CB -0.642 29.627 30.300 -0.052 0.000 0.846 363 R HN 0.237 nan 8.270 nan 0.000 0.431 364 K N -0.269 120.041 120.400 -0.151 0.000 2.280 364 K HA -0.093 4.231 4.320 0.007 0.000 0.202 364 K C 2.274 178.741 176.600 -0.221 0.000 1.047 364 K CA 0.963 57.159 56.287 -0.151 0.000 0.942 364 K CB -0.038 32.392 32.500 -0.116 0.000 0.739 364 K HN 0.211 nan 8.250 nan 0.000 0.457 365 R N 0.563 120.841 120.500 -0.369 0.000 2.073 365 R HA -0.060 4.283 4.340 0.007 0.000 0.229 365 R C 2.270 178.452 176.300 -0.197 0.000 1.120 365 R CA 0.973 56.847 56.100 -0.375 0.000 0.967 365 R CB -0.051 29.902 30.300 -0.579 0.000 0.862 365 R HN 0.209 nan 8.270 nan 0.000 0.436 366 Q N 1.037 120.739 119.800 -0.163 0.000 2.030 366 Q HA -0.178 4.165 4.340 0.007 0.000 0.204 366 Q C 1.801 177.757 176.000 -0.073 0.000 0.986 366 Q CA 1.616 57.360 55.803 -0.098 0.000 0.843 366 Q CB -0.255 28.437 28.738 -0.078 0.000 0.904 366 Q HN 0.413 nan 8.270 nan 0.000 0.420 367 E N 0.003 120.159 120.200 -0.074 0.000 2.333 367 E HA -0.188 4.166 4.350 0.007 0.000 0.200 367 E C 1.605 178.179 176.600 -0.044 0.000 1.010 367 E CA 0.945 57.314 56.400 -0.052 0.000 0.841 367 E CB -0.006 29.664 29.700 -0.050 0.000 0.757 367 E HN 0.347 nan 8.360 nan 0.000 0.508 368 A N 0.165 122.953 122.820 -0.053 0.000 1.887 368 A HA -0.021 4.303 4.320 0.007 0.000 0.212 368 A C 2.387 179.966 177.584 -0.009 0.000 1.198 368 A CA 0.388 52.410 52.037 -0.025 0.000 0.628 368 A CB -0.295 18.692 19.000 -0.023 0.000 0.847 368 A HN 0.101 nan 8.150 nan 0.000 0.449 369 V N 0.397 120.296 119.914 -0.025 0.000 2.295 369 V HA -0.211 3.913 4.120 0.007 0.000 0.246 369 V C 2.717 178.804 176.094 -0.011 0.000 1.049 369 V CA 1.813 64.104 62.300 -0.016 0.000 1.024 369 V CB -1.142 30.664 31.823 -0.029 0.000 0.648 369 V HN 0.550 nan 8.190 nan 0.000 0.447 370 A N -0.174 122.634 122.820 -0.019 0.000 2.250 370 A HA 0.322 4.646 4.320 0.007 0.000 0.208 370 A C 2.090 179.669 177.584 -0.008 0.000 1.254 370 A CA 0.959 52.987 52.037 -0.015 0.000 0.858 370 A CB -1.272 17.716 19.000 -0.020 0.000 0.820 370 A HN 1.131 nan 8.150 nan 0.000 0.484 371 G N -0.176 108.623 108.800 -0.002 0.000 2.216 371 G HA2 -0.416 3.548 3.960 0.007 0.000 0.269 371 G HA3 -0.416 3.548 3.960 0.007 0.000 0.269 371 G C 1.309 176.209 174.900 -0.000 0.000 0.981 371 G CA 1.170 46.274 45.100 0.006 0.000 0.658 371 G HN 0.639 nan 8.290 nan 0.000 0.539 372 R N -0.343 120.152 120.500 -0.009 0.000 2.070 372 R HA 0.117 4.461 4.340 0.007 0.000 0.233 372 R C 1.066 177.357 176.300 -0.015 0.000 1.137 372 R CA 1.435 57.528 56.100 -0.011 0.000 0.945 372 R CB -0.042 30.250 30.300 -0.015 0.000 0.845 372 R HN 0.492 nan 8.270 nan 0.000 0.430 373 I N 1.187 121.743 120.570 -0.024 0.000 2.466 373 I HA 0.178 4.352 4.170 0.007 0.000 0.279 373 I C -2.070 174.015 176.117 -0.053 0.000 1.033 373 I CA -2.146 59.132 61.300 -0.038 0.000 1.123 373 I CB 2.223 40.200 38.000 -0.037 0.000 1.237 373 I HN -0.141 nan 8.210 nan 0.000 0.460 374 P HA -0.036 nan 4.420 nan 0.000 0.213 374 P C 0.167 177.313 177.300 -0.256 0.000 1.170 374 P CA 0.854 63.919 63.100 -0.059 0.000 0.889 374 P CB 0.418 32.115 31.700 -0.006 0.000 0.782 375 A N -1.241 121.286 122.820 -0.489 0.000 2.454 375 A HA 0.705 5.029 4.320 0.007 0.000 0.302 375 A C -0.993 176.339 177.584 -0.420 0.000 1.079 375 A CA -0.658 50.935 52.037 -0.739 0.000 0.731 375 A CB 0.949 18.942 19.000 -1.678 0.000 1.299 375 A HN -0.067 nan 8.150 nan 0.000 0.413 376 I N 0.490 120.895 120.570 -0.274 0.000 2.569 376 I HA 0.494 4.668 4.170 0.007 0.000 0.296 376 I C -1.073 175.011 176.117 -0.055 0.000 1.028 376 I CA -0.405 60.867 61.300 -0.046 0.000 1.082 376 I CB 1.854 39.959 38.000 0.175 0.000 1.264 376 I HN 0.573 nan 8.210 nan 0.000 0.429 377 F N 2.253 122.245 119.950 0.070 0.000 2.399 377 F HA 0.466 4.998 4.527 0.009 0.000 0.328 377 F C 0.886 176.582 175.800 -0.174 0.000 1.084 377 F CA -0.241 57.721 58.000 -0.064 0.000 1.053 377 F CB 1.877 40.807 39.000 -0.117 0.000 1.209 377 F HN 0.505 nan 8.300 nan 0.000 0.502 378 S N 1.257 116.721 115.700 -0.393 0.000 2.718 378 S HA 0.714 5.188 4.470 0.007 0.000 0.300 378 S C -2.792 171.573 174.600 -0.393 0.000 1.117 378 S CA -1.576 56.109 58.200 -0.859 0.000 1.002 378 S CB 1.627 63.608 63.200 -2.031 0.000 1.092 378 S HN 0.225 nan 8.310 nan 0.000 0.542 379 P HA 0.379 nan 4.420 nan 0.000 0.272 379 P C -0.760 176.340 177.300 -0.334 0.000 1.254 379 P CA -0.301 62.717 63.100 -0.136 0.000 0.795 379 P CB 0.143 31.897 31.700 0.090 0.000 1.022 380 A N 0.379 123.029 122.820 -0.284 0.000 2.264 380 A HA 0.795 5.119 4.320 0.007 0.000 0.304 380 A C -0.624 176.729 177.584 -0.386 0.000 1.100 380 A CA -0.196 51.565 52.037 -0.459 0.000 0.839 380 A CB -0.039 18.688 19.000 -0.454 0.000 1.121 380 A HN 0.553 nan 8.150 nan 0.000 0.496 381 F N -2.477 117.028 119.950 -0.742 0.000 2.686 381 F HA 0.793 5.323 4.527 0.005 0.000 0.311 381 F C -1.703 173.693 175.800 -0.673 0.000 1.128 381 F CA -1.317 56.366 58.000 -0.529 0.000 0.946 381 F CB 0.933 39.682 39.000 -0.418 0.000 1.336 381 F HN 0.476 nan 8.300 nan 0.000 0.457 382 Y N -0.610 119.613 120.300 -0.128 0.000 2.633 382 Y HA 0.503 5.056 4.550 0.005 0.000 0.339 382 Y C 1.313 177.311 175.900 0.163 0.000 1.045 382 Y CA -0.626 57.438 58.100 -0.061 0.000 1.098 382 Y CB 1.805 40.193 38.460 -0.120 0.000 1.296 382 Y HN 0.772 nan 8.280 nan 0.000 0.494 383 T N -3.152 111.625 114.554 0.372 0.000 3.043 383 T HA 0.255 4.609 4.350 0.007 0.000 0.263 383 T C 0.268 175.149 174.700 0.301 0.000 1.094 383 T CA 0.775 63.086 62.100 0.351 0.000 1.127 383 T CB -0.266 68.851 68.868 0.415 0.000 0.905 383 T HN 0.604 nan 8.240 nan 0.000 0.490 384 S N -0.952 114.942 115.700 0.324 0.000 2.615 384 S HA 0.576 5.049 4.470 0.007 0.000 0.268 384 S C 0.236 174.999 174.600 0.271 0.000 1.146 384 S CA -0.977 57.377 58.200 0.257 0.000 0.818 384 S CB 1.945 65.253 63.200 0.180 0.000 1.111 384 S HN 0.003 nan 8.310 nan 0.000 0.465 385 R N 0.295 120.833 120.500 0.063 0.000 2.119 385 R HA -0.056 4.288 4.340 0.007 0.000 0.246 385 R C 0.509 176.549 176.300 -0.434 0.000 1.146 385 R CA 2.176 58.078 56.100 -0.330 0.000 0.962 385 R CB -0.859 29.038 30.300 -0.672 0.000 0.863 385 R HN 0.797 nan 8.270 nan 0.000 0.442 386 Y N -1.254 119.088 120.300 0.069 0.000 2.720 386 Y HA 0.423 4.976 4.550 0.004 0.000 0.268 386 Y C 1.034 176.977 175.900 0.072 0.000 1.142 386 Y CA -0.365 57.766 58.100 0.050 0.000 1.193 386 Y CB 0.611 39.075 38.460 0.007 0.000 1.176 386 Y HN 0.125 nan 8.280 nan 0.000 0.542 387 G N -0.657 108.283 108.800 0.232 0.000 2.531 387 G HA2 0.161 4.125 3.960 0.007 0.000 0.253 387 G HA3 0.161 4.125 3.960 0.007 0.000 0.253 387 G C -0.976 174.024 174.900 0.166 0.000 1.439 387 G CA -0.485 44.706 45.100 0.152 0.000 1.056 387 G HN 0.144 nan 8.290 nan 0.000 0.555 388 Y N -0.128 120.295 120.300 0.205 0.000 2.411 388 Y HA 0.288 4.842 4.550 0.006 0.000 0.333 388 Y C 0.978 176.838 175.900 -0.065 0.000 1.186 388 Y CA 0.247 58.421 58.100 0.123 0.000 1.381 388 Y CB 0.784 39.312 38.460 0.113 0.000 1.273 388 Y HN 0.257 nan 8.280 nan 0.000 0.546 389 K N 3.740 124.093 120.400 -0.078 0.000 2.156 389 K HA 0.673 4.997 4.320 0.007 0.000 0.271 389 K C -1.127 175.084 176.600 -0.649 0.000 0.995 389 K CA -0.329 55.556 56.287 -0.670 0.000 0.890 389 K CB 0.612 32.838 32.500 -0.456 0.000 1.073 389 K HN 0.797 nan 8.250 nan 0.000 0.454 390 M N 2.199 121.202 119.600 -0.994 0.000 2.843 390 M HA 0.468 4.952 4.480 0.007 0.000 0.273 390 M C -1.259 174.363 176.300 -1.130 0.000 1.286 390 M CA -0.911 53.748 55.300 -1.068 0.000 0.807 390 M CB 2.082 33.979 32.600 -1.171 0.000 1.684 390 M HN 0.930 nan 8.290 nan 0.000 0.458 391 C N -0.649 118.116 119.300 -0.891 0.000 3.231 391 C HA 0.770 5.234 4.460 0.007 0.000 0.343 391 C C -1.877 172.949 174.990 -0.273 0.000 1.349 391 C CA -1.131 57.566 59.018 -0.535 0.000 1.209 391 C CB 0.398 27.881 27.740 -0.429 0.000 1.475 391 C HN 0.952 nan 8.230 nan 0.000 0.460 392 L N 1.208 122.345 121.223 -0.144 0.000 2.331 392 L HA 0.799 5.143 4.340 0.007 0.000 0.268 392 L C 0.099 176.970 176.870 0.002 0.000 1.015 392 L CA -0.699 54.151 54.840 0.017 0.000 0.807 392 L CB 1.295 43.432 42.059 0.130 0.000 1.293 392 L HN 0.877 nan 8.230 nan 0.000 0.451 393 R N 1.248 121.833 120.500 0.142 0.000 2.510 393 R HA 0.582 4.926 4.340 0.007 0.000 0.287 393 R C -1.883 174.585 176.300 0.279 0.000 1.084 393 R CA -0.426 55.690 56.100 0.027 0.000 0.934 393 R CB 2.064 32.230 30.300 -0.223 0.000 1.201 393 R HN 0.660 nan 8.270 nan 0.000 0.431 394 I N 3.597 124.320 120.570 0.256 0.000 2.569 394 I HA 0.424 4.598 4.170 0.007 0.000 0.296 394 I C -1.480 174.732 176.117 0.159 0.000 1.028 394 I CA -1.015 60.473 61.300 0.313 0.000 1.082 394 I CB 1.536 39.702 38.000 0.277 0.000 1.264 394 I HN 0.677 nan 8.210 nan 0.000 0.429 395 Y N 7.088 127.480 120.300 0.152 0.000 2.575 395 Y HA 0.328 4.883 4.550 0.008 0.000 0.326 395 Y C 0.784 176.743 175.900 0.098 0.000 0.979 395 Y CA -0.715 57.448 58.100 0.104 0.000 1.286 395 Y CB 1.168 39.708 38.460 0.133 0.000 1.093 395 Y HN 0.478 nan 8.280 nan 0.000 0.501 396 L N 1.578 122.899 121.223 0.162 0.000 2.551 396 L HA -0.192 4.152 4.340 0.007 0.000 0.230 396 L C 1.067 178.003 176.870 0.110 0.000 1.163 396 L CA 1.322 56.234 54.840 0.120 0.000 0.826 396 L CB -0.104 41.958 42.059 0.004 0.000 0.943 396 L HN 0.584 nan 8.230 nan 0.000 0.452 397 N N -0.081 118.704 118.700 0.142 0.000 2.305 397 N HA 0.252 4.996 4.740 0.007 0.000 0.248 397 N C -0.007 175.583 175.510 0.133 0.000 1.290 397 N CA 0.577 53.691 53.050 0.106 0.000 0.873 397 N CB 0.850 39.373 38.487 0.061 0.000 1.261 397 N HN 0.188 nan 8.380 nan 0.000 0.504 398 G N 0.815 109.727 108.800 0.186 0.000 2.705 398 G HA2 -0.057 3.907 3.960 0.007 0.000 0.686 398 G HA3 -0.057 3.907 3.960 0.007 0.000 0.686 398 G C -1.320 173.600 174.900 0.034 0.000 1.285 398 G CA -0.321 44.860 45.100 0.135 0.000 0.800 398 G HN 0.452 nan 8.290 nan 0.000 0.611 399 D N -0.164 120.185 120.400 -0.084 0.000 2.756 399 D HA 0.750 5.394 4.640 0.007 0.000 0.226 399 D C 1.106 177.354 176.300 -0.086 0.000 1.186 399 D CA 1.580 55.423 54.000 -0.263 0.000 0.845 399 D CB 1.347 41.637 40.800 -0.850 0.000 1.610 399 D HN 2.021 nan 8.370 nan 0.000 0.465 400 G N 1.722 110.474 108.800 -0.080 0.000 2.629 400 G HA2 -0.400 3.564 3.960 0.007 0.000 0.313 400 G HA3 -0.400 3.564 3.960 0.007 0.000 0.313 400 G C 1.264 176.170 174.900 0.010 0.000 1.217 400 G CA 1.624 46.710 45.100 -0.024 0.000 0.994 400 G HN 1.164 nan 8.290 nan 0.000 0.549 401 T N -1.154 113.417 114.554 0.027 0.000 3.007 401 T HA 0.304 4.658 4.350 0.007 0.000 0.270 401 T C 2.045 176.791 174.700 0.076 0.000 1.107 401 T CA 1.713 63.837 62.100 0.040 0.000 1.118 401 T CB -0.091 68.795 68.868 0.030 0.000 0.889 401 T HN 1.741 nan 8.240 nan 0.000 0.506 402 G N 0.459 109.311 108.800 0.088 0.000 3.393 402 G HA2 0.443 4.407 3.960 0.007 0.000 0.255 402 G HA3 0.443 4.407 3.960 0.007 0.000 0.255 402 G C 0.624 175.599 174.900 0.125 0.000 1.097 402 G CA -0.395 44.807 45.100 0.171 0.000 0.780 402 G HN 0.851 nan 8.290 nan 0.000 0.540 403 R N 0.476 121.017 120.500 0.068 0.000 2.502 403 R HA 0.463 4.807 4.340 0.007 0.000 0.292 403 R C 1.609 177.934 176.300 0.042 0.000 0.998 403 R CA 0.569 56.699 56.100 0.050 0.000 1.056 403 R CB -0.894 29.424 30.300 0.029 0.000 0.939 403 R HN 1.490 nan 8.270 nan 0.000 0.411 404 G N 0.931 109.756 108.800 0.041 0.000 2.189 404 G HA2 -0.350 3.614 3.960 0.007 0.000 0.267 404 G HA3 -0.350 3.614 3.960 0.007 0.000 0.267 404 G C 1.091 175.984 174.900 -0.012 0.000 0.975 404 G CA 1.865 46.975 45.100 0.017 0.000 0.644 404 G HN 1.878 nan 8.290 nan 0.000 0.537 405 T N -5.112 109.428 114.554 -0.024 0.000 3.028 405 T HA 0.370 4.724 4.350 0.007 0.000 0.250 405 T C 0.800 175.326 174.700 -0.290 0.000 0.979 405 T CA 0.777 62.787 62.100 -0.150 0.000 1.004 405 T CB 0.662 69.431 68.868 -0.165 0.000 1.120 405 T HN 0.454 nan 8.240 nan 0.000 0.482 406 H N -0.096 118.995 119.070 0.035 0.000 2.812 406 H HA 0.677 5.237 4.556 0.006 0.000 0.355 406 H C -1.294 174.084 175.328 0.083 0.000 1.207 406 H CA -1.068 55.008 56.048 0.046 0.000 1.217 406 H CB 2.115 31.900 29.762 0.038 0.000 1.874 406 H HN 0.108 nan 8.280 nan 0.000 0.581 407 L N 1.154 122.544 121.223 0.279 0.000 2.265 407 L HA 0.270 4.614 4.340 0.007 0.000 0.289 407 L C -0.435 176.587 176.870 0.253 0.000 1.033 407 L CA -0.083 54.908 54.840 0.252 0.000 0.814 407 L CB 0.914 43.132 42.059 0.266 0.000 1.203 407 L HN 0.352 nan 8.230 nan 0.000 0.423 408 S N 6.396 122.230 115.700 0.224 0.000 2.422 408 S HA 0.537 5.011 4.470 0.007 0.000 0.298 408 S C -0.488 174.159 174.600 0.078 0.000 1.118 408 S CA -0.451 57.817 58.200 0.113 0.000 1.083 408 S CB 0.698 64.012 63.200 0.190 0.000 0.971 408 S HN 0.595 nan 8.310 nan 0.000 0.478 409 L N 4.569 125.628 121.223 -0.273 0.000 2.313 409 L HA 0.655 4.999 4.340 0.007 0.000 0.283 409 L C -1.659 174.926 176.870 -0.476 0.000 1.013 409 L CA -0.608 54.083 54.840 -0.248 0.000 0.816 409 L CB 0.796 42.536 42.059 -0.531 0.000 1.236 409 L HN 0.547 nan 8.230 nan 0.000 0.419 410 F N 3.278 123.318 119.950 0.151 0.000 2.593 410 F HA 0.442 4.972 4.527 0.006 0.000 0.320 410 F C -0.395 175.559 175.800 0.257 0.000 1.060 410 F CA -0.663 57.449 58.000 0.187 0.000 0.940 410 F CB 1.725 40.803 39.000 0.131 0.000 1.268 410 F HN 0.205 nan 8.300 nan 0.000 0.475 411 F N 1.846 122.002 119.950 0.342 0.000 2.450 411 F HA 0.786 5.317 4.527 0.008 0.000 0.332 411 F C -1.121 174.742 175.800 0.106 0.000 1.093 411 F CA -1.095 57.055 58.000 0.249 0.000 1.003 411 F CB 1.161 40.418 39.000 0.428 0.000 1.151 411 F HN 0.132 nan 8.300 nan 0.000 0.474 412 V N 6.193 125.611 119.914 -0.827 0.000 2.531 412 V HA 0.409 4.533 4.120 0.007 0.000 0.301 412 V C -0.830 174.638 176.094 -1.042 0.000 1.034 412 V CA -0.979 60.898 62.300 -0.705 0.000 0.865 412 V CB 1.549 33.171 31.823 -0.335 0.000 0.995 412 V HN 0.597 nan 8.190 nan 0.000 0.424 413 V N 6.134 125.599 119.914 -0.748 0.000 2.383 413 V HA 0.471 4.594 4.120 0.007 0.000 0.275 413 V C 0.204 176.072 176.094 -0.376 0.000 1.036 413 V CA -0.113 61.835 62.300 -0.588 0.000 0.889 413 V CB 1.273 32.896 31.823 -0.332 0.000 0.985 413 V HN 0.815 nan 8.190 nan 0.000 0.459 414 M N 3.518 122.909 119.600 -0.348 0.000 2.706 414 M HA 0.492 4.976 4.480 0.007 0.000 0.304 414 M C 0.006 176.217 176.300 -0.148 0.000 1.217 414 M CA -0.801 54.338 55.300 -0.269 0.000 0.922 414 M CB 1.528 33.931 32.600 -0.328 0.000 1.637 414 M HN 0.417 nan 8.290 nan 0.000 0.492 415 K N 0.966 121.285 120.400 -0.135 0.000 2.378 415 K HA 0.329 4.653 4.320 0.007 0.000 0.288 415 K C -0.371 176.214 176.600 -0.024 0.000 1.057 415 K CA -0.109 56.131 56.287 -0.078 0.000 0.971 415 K CB 0.336 32.778 32.500 -0.096 0.000 0.975 415 K HN 0.814 nan 8.250 nan 0.000 0.475 416 G N 3.760 112.595 108.800 0.059 0.000 2.417 416 G HA2 0.279 4.243 3.960 0.007 0.000 0.334 416 G HA3 0.279 4.243 3.960 0.007 0.000 0.334 416 G C -1.694 173.281 174.900 0.124 0.000 1.150 416 G CA -1.408 43.766 45.100 0.123 0.000 0.923 416 G HN 0.547 nan 8.290 nan 0.000 0.485 417 P HA -0.061 nan 4.420 nan 0.000 0.228 417 P C 0.372 177.738 177.300 0.110 0.000 1.151 417 P CA 0.732 63.897 63.100 0.108 0.000 0.770 417 P CB 0.472 32.242 31.700 0.116 0.000 0.786 418 N N -0.357 118.429 118.700 0.143 0.000 2.200 418 N HA 0.008 4.752 4.740 0.007 0.000 0.224 418 N C 0.598 176.189 175.510 0.135 0.000 1.179 418 N CA -0.166 52.956 53.050 0.120 0.000 0.877 418 N CB 0.136 38.708 38.487 0.143 0.000 1.072 418 N HN -0.043 nan 8.380 nan 0.000 0.519 419 D N 2.195 122.708 120.400 0.189 0.000 2.170 419 D HA -0.168 4.476 4.640 0.007 0.000 0.193 419 D C 1.898 178.410 176.300 0.353 0.000 1.004 419 D CA 1.186 55.393 54.000 0.345 0.000 0.860 419 D CB -0.064 40.866 40.800 0.217 0.000 0.931 419 D HN 0.295 nan 8.370 nan 0.000 0.448 420 A N 0.019 122.944 122.820 0.175 0.000 2.024 420 A HA -0.117 4.207 4.320 0.007 0.000 0.220 420 A C 2.165 179.833 177.584 0.141 0.000 1.164 420 A CA 0.926 53.045 52.037 0.138 0.000 0.643 420 A CB -0.532 18.507 19.000 0.066 0.000 0.806 420 A HN 0.298 nan 8.150 nan 0.000 0.451 421 L N -1.015 120.273 121.223 0.109 0.000 2.592 421 L HA 0.169 4.513 4.340 0.007 0.000 0.227 421 L C -0.339 176.547 176.870 0.027 0.000 1.127 421 L CA -0.408 54.464 54.840 0.054 0.000 0.884 421 L CB -0.120 41.945 42.059 0.011 0.000 1.065 421 L HN 0.181 nan 8.230 nan 0.000 0.457 422 L N 0.156 121.410 121.223 0.051 0.000 2.344 422 L HA 0.513 4.857 4.340 0.007 0.000 0.272 422 L C 0.790 177.556 176.870 -0.173 0.000 1.035 422 L CA -0.014 54.722 54.840 -0.174 0.000 0.807 422 L CB 0.804 42.534 42.059 -0.548 0.000 1.237 422 L HN -0.017 nan 8.230 nan 0.000 0.442 423 R N 0.949 121.300 120.500 -0.249 0.000 2.390 423 R HA 0.528 4.872 4.340 0.007 0.000 0.291 423 R C -1.375 174.718 176.300 -0.346 0.000 1.070 423 R CA -0.282 55.741 56.100 -0.129 0.000 1.014 423 R CB -0.123 30.152 30.300 -0.042 0.000 1.007 423 R HN 0.632 nan 8.270 nan 0.000 0.466 424 W N 1.748 123.159 121.300 0.185 0.000 2.864 424 W HA 0.588 5.251 4.660 0.005 0.000 0.343 424 W C -1.553 175.051 176.519 0.142 0.000 1.109 424 W CA -1.714 55.756 57.345 0.207 0.000 1.192 424 W CB 1.424 30.999 29.460 0.193 0.000 1.426 424 W HN 0.678 nan 8.180 nan 0.000 0.529 425 P HA 0.153 nan 4.420 nan 0.000 0.274 425 P C -0.957 176.547 177.300 0.340 0.000 1.256 425 P CA -0.329 63.078 63.100 0.511 0.000 0.795 425 P CB 0.768 32.695 31.700 0.378 0.000 1.038 426 F N 1.883 122.020 119.950 0.311 0.000 2.541 426 F HA 0.129 4.660 4.527 0.007 0.000 0.378 426 F C 0.643 176.399 175.800 -0.073 0.000 1.068 426 F CA 0.087 58.069 58.000 -0.031 0.000 1.199 426 F CB -0.127 38.997 39.000 0.206 0.000 1.091 426 F HN 0.264 nan 8.300 nan 0.000 0.555 427 N N 4.327 122.565 118.700 -0.770 0.000 2.646 427 N HA 0.123 4.867 4.740 0.007 0.000 0.303 427 N C -1.606 173.501 175.510 -0.672 0.000 1.921 427 N CA -0.324 52.375 53.050 -0.585 0.000 0.872 427 N CB 0.114 38.425 38.487 -0.293 0.000 1.327 427 N HN 0.487 nan 8.380 nan 0.000 0.492 428 Q N 0.370 119.547 119.800 -1.038 0.000 2.312 428 Q HA 0.256 4.600 4.340 0.007 0.000 0.263 428 Q C -0.421 175.317 176.000 -0.437 0.000 0.995 428 Q CA -0.543 54.856 55.803 -0.672 0.000 0.853 428 Q CB 2.299 30.610 28.738 -0.710 0.000 1.300 428 Q HN 0.278 nan 8.270 nan 0.000 0.448 429 K N 0.922 121.139 120.400 -0.304 0.000 2.414 429 K HA 0.280 4.604 4.320 0.007 0.000 0.272 429 K C -0.869 175.511 176.600 -0.367 0.000 0.993 429 K CA -0.104 56.008 56.287 -0.292 0.000 0.964 429 K CB 0.571 32.950 32.500 -0.202 0.000 0.925 429 K HN 0.325 nan 8.250 nan 0.000 0.487 430 V N 3.056 122.608 119.914 -0.604 0.000 2.577 430 V HA 0.256 4.380 4.120 0.007 0.000 0.303 430 V C -0.699 175.042 176.094 -0.590 0.000 1.042 430 V CA -0.842 61.045 62.300 -0.688 0.000 0.872 430 V CB 2.058 33.185 31.823 -1.159 0.000 0.998 430 V HN 0.878 nan 8.190 nan 0.000 0.423 431 T N 6.330 120.711 114.554 -0.288 0.000 2.823 431 T HA 0.744 5.098 4.350 0.007 0.000 0.279 431 T C -0.573 174.097 174.700 -0.050 0.000 0.998 431 T CA -0.340 61.675 62.100 -0.142 0.000 0.994 431 T CB 1.062 69.892 68.868 -0.064 0.000 0.960 431 T HN 0.372 nan 8.240 nan 0.000 0.448 432 L N 4.428 125.676 121.223 0.042 0.000 2.362 432 L HA 0.779 5.123 4.340 0.007 0.000 0.271 432 L C -0.408 176.619 176.870 0.261 0.000 1.002 432 L CA -0.985 53.908 54.840 0.088 0.000 0.818 432 L CB 1.730 43.786 42.059 -0.006 0.000 1.298 432 L HN 0.609 nan 8.230 nan 0.000 0.420 433 M N 2.724 122.471 119.600 0.244 0.000 2.520 433 M HA 0.540 5.023 4.480 0.007 0.000 0.280 433 M C -1.714 174.804 176.300 0.363 0.000 1.232 433 M CA -0.796 54.744 55.300 0.400 0.000 0.892 433 M CB 2.720 35.433 32.600 0.190 0.000 1.728 433 M HN 0.318 nan 8.290 nan 0.000 0.475 434 L N 3.356 124.851 121.223 0.454 0.000 2.295 434 L HA 0.573 4.917 4.340 0.007 0.000 0.281 434 L C -1.387 175.689 176.870 0.343 0.000 1.018 434 L CA -0.443 54.617 54.840 0.367 0.000 0.841 434 L CB 1.036 43.325 42.059 0.383 0.000 1.218 434 L HN 0.776 nan 8.230 nan 0.000 0.424 435 L N 3.785 125.132 121.223 0.206 0.000 2.462 435 L HA 0.167 4.510 4.340 0.007 0.000 0.272 435 L C 0.097 177.119 176.870 0.253 0.000 1.166 435 L CA -0.187 54.710 54.840 0.095 0.000 0.880 435 L CB 0.326 42.327 42.059 -0.097 0.000 1.142 435 L HN 0.631 nan 8.230 nan 0.000 0.473 436 D N 3.155 123.773 120.400 0.364 0.000 2.336 436 D HA 0.033 4.677 4.640 0.007 0.000 0.249 436 D C 0.563 176.846 176.300 -0.028 0.000 1.213 436 D CA -0.097 53.815 54.000 -0.147 0.000 0.870 436 D CB 0.896 41.502 40.800 -0.323 0.000 1.076 436 D HN 0.435 nan 8.370 nan 0.000 0.483 437 Q N 2.754 122.509 119.800 -0.076 0.000 2.476 437 Q HA -0.001 4.343 4.340 0.007 0.000 0.215 437 Q C -0.073 175.886 176.000 -0.067 0.000 0.966 437 Q CA 0.309 56.089 55.803 -0.038 0.000 0.976 437 Q CB -0.024 28.722 28.738 0.013 0.000 0.988 437 Q HN 0.434 nan 8.270 nan 0.000 0.526 438 N N -0.269 118.371 118.700 -0.100 0.000 2.143 438 N HA 0.059 4.803 4.740 0.007 0.000 0.229 438 N C -0.816 174.622 175.510 -0.119 0.000 1.294 438 N CA -0.162 52.824 53.050 -0.107 0.000 0.883 438 N CB 0.715 39.123 38.487 -0.132 0.000 1.148 438 N HN 0.060 nan 8.380 nan 0.000 0.511 439 N N -0.057 118.585 118.700 -0.098 0.000 2.686 439 N HA -0.293 4.451 4.740 0.007 0.000 0.249 439 N C 1.120 176.437 175.510 -0.320 0.000 1.082 439 N CA 1.258 54.205 53.050 -0.171 0.000 0.725 439 N CB -0.748 37.713 38.487 -0.044 0.000 1.009 439 N HN 0.585 nan 8.380 nan 0.000 0.545 440 R N 0.366 120.672 120.500 -0.323 0.000 1.991 440 R HA 0.372 4.716 4.340 0.007 0.000 0.205 440 R C 1.260 177.375 176.300 -0.309 0.000 1.356 440 R CA 1.563 57.512 56.100 -0.252 0.000 1.066 440 R CB -0.956 29.236 30.300 -0.179 0.000 0.854 440 R HN 0.460 nan 8.270 nan 0.000 0.487 441 E N 2.517 122.566 120.200 -0.251 0.000 2.101 441 E HA 0.500 4.854 4.350 0.007 0.000 0.260 441 E C -1.068 175.507 176.600 -0.041 0.000 0.897 441 E CA -0.785 55.530 56.400 -0.141 0.000 0.744 441 E CB 0.050 29.737 29.700 -0.021 0.000 1.140 441 E HN 0.599 nan 8.360 nan 0.000 0.419 442 H N 0.474 119.587 119.070 0.071 0.000 2.562 442 H HA 0.331 4.891 4.556 0.007 0.000 0.352 442 H C 0.141 175.558 175.328 0.147 0.000 1.125 442 H CA -0.868 55.264 56.048 0.141 0.000 1.379 442 H CB 1.692 31.509 29.762 0.091 0.000 1.464 442 H HN 0.345 nan 8.280 nan 0.000 0.563 443 V N 5.460 125.565 119.914 0.319 0.000 2.389 443 V HA 0.139 4.263 4.120 0.007 0.000 0.264 443 V C 0.730 176.862 176.094 0.064 0.000 1.049 443 V CA -0.047 62.273 62.300 0.033 0.000 0.932 443 V CB -0.048 31.648 31.823 -0.212 0.000 1.011 443 V HN 0.535 nan 8.190 nan 0.000 0.475 444 I N 3.915 124.505 120.570 0.032 0.000 2.846 444 I HA 0.784 4.958 4.170 0.007 0.000 0.307 444 I C -1.327 174.845 176.117 0.091 0.000 1.053 444 I CA -0.325 61.050 61.300 0.124 0.000 1.050 444 I CB 2.418 40.488 38.000 0.117 0.000 1.239 444 I HN 0.622 nan 8.210 nan 0.000 0.439 445 D N 4.017 124.542 120.400 0.208 0.000 2.663 445 D HA 0.766 5.410 4.640 0.007 0.000 0.233 445 D C -1.848 174.546 176.300 0.157 0.000 1.240 445 D CA -0.097 54.017 54.000 0.190 0.000 0.774 445 D CB 2.400 43.384 40.800 0.307 0.000 1.443 445 D HN 0.861 nan 8.370 nan 0.000 0.441 446 A N 0.717 123.604 122.820 0.113 0.000 2.593 446 A HA 0.914 5.238 4.320 0.007 0.000 0.290 446 A C -1.698 175.948 177.584 0.104 0.000 1.126 446 A CA -0.652 51.384 52.037 -0.002 0.000 0.695 446 A CB 1.248 20.223 19.000 -0.042 0.000 1.290 446 A HN 0.803 nan 8.150 nan 0.000 0.414 447 F N -1.727 118.218 119.950 -0.009 0.000 2.770 447 F HA 0.764 5.294 4.527 0.006 0.000 0.313 447 F C -1.135 174.622 175.800 -0.073 0.000 1.154 447 F CA -1.019 56.968 58.000 -0.021 0.000 0.923 447 F CB 1.003 40.012 39.000 0.016 0.000 1.301 447 F HN 0.589 nan 8.300 nan 0.000 0.449 448 R N 1.615 122.279 120.500 0.274 0.000 2.445 448 R HA 0.571 4.914 4.340 0.007 0.000 0.308 448 R C -2.727 173.618 176.300 0.076 0.000 0.961 448 R CA -1.755 54.390 56.100 0.075 0.000 0.862 448 R CB 1.691 31.975 30.300 -0.027 0.000 1.144 448 R HN 0.394 nan 8.270 nan 0.000 0.447 449 P HA -0.154 nan 4.420 nan 0.000 0.266 449 P C -0.664 176.377 177.300 -0.433 0.000 1.186 449 P CA 0.324 62.976 63.100 -0.746 0.000 0.767 449 P CB 0.459 31.469 31.700 -1.150 0.000 0.820 450 D N 2.896 123.102 120.400 -0.322 0.000 2.483 450 D HA 0.016 4.660 4.640 0.007 0.000 0.220 450 D C 1.183 177.525 176.300 0.070 0.000 1.173 450 D CA -0.074 53.925 54.000 -0.002 0.000 0.964 450 D CB 0.153 41.049 40.800 0.160 0.000 1.046 450 D HN -0.065 nan 8.370 nan 0.000 0.517 451 V N 3.172 123.084 119.914 -0.003 0.000 2.418 451 V HA -0.336 3.788 4.120 0.007 0.000 0.258 451 V C 2.453 178.635 176.094 0.147 0.000 1.088 451 V CA 2.628 64.968 62.300 0.066 0.000 1.091 451 V CB -0.933 30.906 31.823 0.027 0.000 0.669 451 V HN 0.706 nan 8.190 nan 0.000 0.461 452 T N -3.814 110.816 114.554 0.126 0.000 3.067 452 T HA 0.056 4.410 4.350 0.007 0.000 0.257 452 T C 1.075 175.864 174.700 0.149 0.000 1.105 452 T CA 0.725 62.899 62.100 0.122 0.000 1.104 452 T CB 0.004 68.920 68.868 0.081 0.000 0.925 452 T HN 0.356 nan 8.240 nan 0.000 0.498 453 S N 1.962 117.788 115.700 0.210 0.000 2.562 453 S HA 0.191 4.665 4.470 0.007 0.000 0.281 453 S C 1.699 176.412 174.600 0.187 0.000 1.333 453 S CA 0.021 58.346 58.200 0.208 0.000 1.052 453 S CB 0.622 64.002 63.200 0.300 0.000 0.884 453 S HN 0.590 nan 8.310 nan 0.000 0.506 454 S N 3.537 119.288 115.700 0.085 0.000 2.442 454 S HA -0.079 4.395 4.470 0.007 0.000 0.236 454 S C 1.789 176.375 174.600 -0.024 0.000 1.007 454 S CA 1.203 59.424 58.200 0.035 0.000 0.965 454 S CB -0.500 62.696 63.200 -0.006 0.000 0.773 454 S HN 0.628 nan 8.310 nan 0.000 0.504 455 S N 1.001 116.638 115.700 -0.105 0.000 2.442 455 S HA 0.114 4.588 4.470 0.007 0.000 0.236 455 S C 0.470 174.730 174.600 -0.567 0.000 1.007 455 S CA 0.935 58.890 58.200 -0.409 0.000 0.965 455 S CB -0.392 62.422 63.200 -0.644 0.000 0.773 455 S HN 0.727 nan 8.310 nan 0.000 0.504 456 F N 0.812 120.882 119.950 0.200 0.000 2.698 456 F HA 0.369 4.900 4.527 0.007 0.000 0.304 456 F C 0.656 176.696 175.800 0.399 0.000 1.108 456 F CA -0.629 57.575 58.000 0.339 0.000 1.263 456 F CB 0.253 39.490 39.000 0.395 0.000 1.013 456 F HN -0.063 nan 8.300 nan 0.000 0.532 457 Q N 0.867 120.861 119.800 0.323 0.000 2.212 457 Q HA 0.267 4.611 4.340 0.007 0.000 0.238 457 Q C 0.308 176.274 176.000 -0.057 0.000 0.955 457 Q CA -0.795 55.143 55.803 0.226 0.000 0.906 457 Q CB 1.064 29.852 28.738 0.083 0.000 1.215 457 Q HN 0.278 nan 8.270 nan 0.000 0.478 458 R N 1.713 121.942 120.500 -0.453 0.000 2.502 458 R HA 0.063 4.407 4.340 0.007 0.000 0.292 458 R C -2.098 173.800 176.300 -0.670 0.000 0.998 458 R CA -0.896 54.391 56.100 -1.355 0.000 1.056 458 R CB -0.158 29.330 30.300 -1.354 0.000 0.939 458 R HN 0.240 nan 8.270 nan 0.000 0.411 459 P HA -0.069 nan 4.420 nan 0.000 0.265 459 P C -0.219 176.932 177.300 -0.248 0.000 1.193 459 P CA -0.149 62.763 63.100 -0.312 0.000 0.765 459 P CB 1.044 32.599 31.700 -0.242 0.000 0.823 460 V N 2.342 122.147 119.914 -0.180 0.000 3.048 460 V HA 0.051 4.175 4.120 0.007 0.000 0.241 460 V C 0.938 176.961 176.094 -0.118 0.000 1.129 460 V CA 1.103 63.320 62.300 -0.138 0.000 1.128 460 V CB -0.464 31.292 31.823 -0.112 0.000 0.849 460 V HN 0.513 nan 8.190 nan 0.000 0.475 461 N N 0.240 118.867 118.700 -0.122 0.000 2.593 461 N HA 0.118 4.862 4.740 0.007 0.000 0.304 461 N C 0.626 176.058 175.510 -0.130 0.000 1.296 461 N CA -0.187 52.794 53.050 -0.114 0.000 0.950 461 N CB 0.541 38.961 38.487 -0.110 0.000 1.127 461 N HN 0.010 nan 8.380 nan 0.000 0.587 462 D N -0.118 120.200 120.400 -0.137 0.000 2.117 462 D HA 0.001 4.645 4.640 0.007 0.000 0.198 462 D C -0.168 176.016 176.300 -0.194 0.000 0.982 462 D CA 1.600 55.504 54.000 -0.159 0.000 0.828 462 D CB 0.346 41.041 40.800 -0.175 0.000 0.967 462 D HN 0.322 nan 8.370 nan 0.000 0.464 463 M N -0.115 119.365 119.600 -0.199 0.000 2.518 463 M HA 0.309 4.793 4.480 0.007 0.000 0.300 463 M C -0.420 175.774 176.300 -0.177 0.000 1.175 463 M CA -0.990 54.180 55.300 -0.217 0.000 0.890 463 M CB 2.278 34.726 32.600 -0.253 0.000 1.710 463 M HN -0.275 nan 8.290 nan 0.000 0.453 464 N N 0.998 119.582 118.700 -0.193 0.000 2.374 464 N HA 0.514 5.258 4.740 0.007 0.000 0.284 464 N C -0.597 174.820 175.510 -0.155 0.000 1.280 464 N CA -0.314 52.631 53.050 -0.174 0.000 0.963 464 N CB 0.564 38.927 38.487 -0.206 0.000 1.141 464 N HN 0.562 nan 8.380 nan 0.000 0.565 465 I N 1.163 121.644 120.570 -0.148 0.000 2.471 465 I HA 0.099 4.273 4.170 0.007 0.000 0.286 465 I C 0.805 176.832 176.117 -0.151 0.000 1.079 465 I CA -0.457 60.766 61.300 -0.128 0.000 1.398 465 I CB 0.396 38.330 38.000 -0.110 0.000 1.403 465 I HN 0.409 nan 8.210 nan 0.000 0.530 466 A N 5.313 128.060 122.820 -0.120 0.000 2.531 466 A HA 0.310 4.634 4.320 0.007 0.000 0.236 466 A C 0.242 177.829 177.584 0.005 0.000 1.062 466 A CA 0.188 52.187 52.037 -0.064 0.000 0.760 466 A CB 0.387 19.346 19.000 -0.070 0.000 0.995 466 A HN 0.669 nan 8.150 nan 0.000 0.501 467 S N 0.865 116.682 115.700 0.195 0.000 2.575 467 S HA 0.755 5.229 4.470 0.007 0.000 0.278 467 S C 0.068 174.858 174.600 0.317 0.000 1.139 467 S CA 0.377 58.730 58.200 0.255 0.000 0.954 467 S CB 1.064 64.290 63.200 0.044 0.000 1.054 467 S HN 2.107 nan 8.310 nan 0.000 0.483 468 G N 1.981 110.903 108.800 0.203 0.000 2.725 468 G HA2 0.241 4.205 3.960 0.007 0.000 0.098 468 G HA3 0.241 4.205 3.960 0.007 0.000 0.098 468 G C -1.290 173.471 174.900 -0.231 0.000 1.188 468 G CA 0.135 45.178 45.100 -0.095 0.000 1.237 468 G HN 0.881 nan 8.290 nan 0.000 0.596 469 C N 3.233 122.326 119.300 -0.345 0.000 2.248 469 C HA 0.459 4.923 4.460 0.007 0.000 0.320 469 C C -0.788 173.977 174.990 -0.375 0.000 1.065 469 C CA -0.864 58.028 59.018 -0.210 0.000 1.558 469 C CB 0.734 28.536 27.740 0.104 0.000 1.787 469 C HN 0.545 nan 8.230 nan 0.000 0.426 470 P HA -0.096 nan 4.420 nan 0.000 0.222 470 P C 0.409 177.664 177.300 -0.075 0.000 1.147 470 P CA 1.271 64.283 63.100 -0.147 0.000 0.790 470 P CB 0.355 32.099 31.700 0.074 0.000 0.780 471 L N -1.657 119.481 121.223 -0.141 0.000 3.141 471 L HA 0.272 4.616 4.340 0.007 0.000 0.263 471 L C 1.554 178.253 176.870 -0.285 0.000 1.312 471 L CA -0.623 53.992 54.840 -0.374 0.000 1.012 471 L CB -0.452 41.302 42.059 -0.508 0.000 1.408 471 L HN -0.214 nan 8.230 nan 0.000 0.559 472 F N 1.030 120.863 119.950 -0.195 0.000 2.069 472 F HA -0.173 4.359 4.527 0.008 0.000 0.298 472 F C 0.985 176.754 175.800 -0.052 0.000 1.113 472 F CA 0.878 58.816 58.000 -0.104 0.000 1.214 472 F CB 0.216 39.178 39.000 -0.063 0.000 0.978 472 F HN 0.307 nan 8.300 nan 0.000 0.474 473 C N 1.037 120.352 119.300 0.025 0.000 2.642 473 C HA 0.481 4.945 4.460 0.007 0.000 0.344 473 C C -2.770 172.358 174.990 0.230 0.000 1.110 473 C CA -1.875 57.126 59.018 -0.028 0.000 1.298 473 C CB 0.939 28.588 27.740 -0.150 0.000 1.827 473 C HN 0.089 nan 8.230 nan 0.000 0.467 474 P HA 0.052 nan 4.420 nan 0.000 0.264 474 P C 0.881 178.155 177.300 -0.043 0.000 1.193 474 P CA 0.313 63.394 63.100 -0.032 0.000 0.763 474 P CB 0.720 32.379 31.700 -0.068 0.000 0.810 475 V N 2.994 122.869 119.914 -0.066 0.000 2.324 475 V HA -0.309 3.815 4.120 0.007 0.000 0.250 475 V C 2.245 178.341 176.094 0.004 0.000 1.060 475 V CA 2.775 65.075 62.300 0.001 0.000 1.042 475 V CB -1.459 30.358 31.823 -0.010 0.000 0.650 475 V HN 0.682 nan 8.190 nan 0.000 0.450 476 S N 0.045 115.726 115.700 -0.032 0.000 2.368 476 S HA -0.312 4.162 4.470 0.007 0.000 0.225 476 S C 1.956 176.556 174.600 0.000 0.000 1.030 476 S CA 1.819 60.012 58.200 -0.012 0.000 0.999 476 S CB -0.447 62.736 63.200 -0.029 0.000 0.844 476 S HN 0.652 nan 8.310 nan 0.000 0.459 477 K N 1.704 122.087 120.400 -0.028 0.000 1.987 477 K HA -0.200 4.124 4.320 0.007 0.000 0.216 477 K C 1.990 178.578 176.600 -0.020 0.000 1.051 477 K CA 1.813 58.077 56.287 -0.039 0.000 0.942 477 K CB -0.512 31.916 32.500 -0.121 0.000 0.722 477 K HN 0.722 nan 8.250 nan 0.000 0.444 478 M N -0.501 119.054 119.600 -0.075 0.000 2.319 478 M HA 0.124 4.608 4.480 0.007 0.000 0.187 478 M C 1.660 178.024 176.300 0.106 0.000 1.076 478 M CA 1.466 56.763 55.300 -0.004 0.000 1.464 478 M CB -1.171 31.406 32.600 -0.039 0.000 0.912 478 M HN 0.304 nan 8.290 nan 0.000 0.723 479 E N 0.008 120.320 120.200 0.187 0.000 3.442 479 E HA -0.384 3.970 4.350 0.007 0.000 0.345 479 E C 1.965 178.657 176.600 0.155 0.000 1.218 479 E CA 4.404 60.959 56.400 0.257 0.000 1.674 479 E CB -2.352 27.470 29.700 0.203 0.000 1.582 479 E HN 1.343 nan 8.360 nan 0.000 0.332 480 A N -0.433 122.450 122.820 0.105 0.000 2.261 480 A HA -0.068 4.256 4.320 0.007 0.000 0.271 480 A C 2.369 179.999 177.584 0.078 0.000 2.785 480 A CA 4.958 57.041 52.037 0.076 0.000 1.014 480 A CB -1.499 17.538 19.000 0.061 0.000 0.645 480 A HN 2.294 nan 8.150 nan 0.000 0.482 481 K N -3.380 117.069 120.400 0.082 0.000 2.832 481 K HA 0.472 4.796 4.320 0.007 0.000 0.279 481 K C 0.658 177.307 176.600 0.082 0.000 2.110 481 K CA 1.081 57.409 56.287 0.069 0.000 1.163 481 K CB -0.772 31.756 32.500 0.047 0.000 2.731 481 K HN 1.160 nan 8.250 nan 0.000 0.582 482 N N -0.613 118.129 118.700 0.069 0.000 1.202 482 N HA -0.189 4.555 4.740 0.007 0.000 0.108 482 N C 0.557 176.054 175.510 -0.021 0.000 0.816 482 N CA 2.276 55.360 53.050 0.056 0.000 0.848 482 N CB -1.271 37.341 38.487 0.209 0.000 0.972 482 N HN 0.601 nan 8.380 nan 0.000 0.645 483 S N -2.390 113.224 115.700 -0.143 0.000 2.847 483 S HA 0.292 4.766 4.470 0.007 0.000 0.254 483 S C 0.420 174.880 174.600 -0.233 0.000 1.039 483 S CA -0.379 57.705 58.200 -0.194 0.000 1.113 483 S CB 0.182 63.235 63.200 -0.245 0.000 1.092 483 S HN 0.450 nan 8.310 nan 0.000 0.620 484 Y N 1.465 121.756 120.300 -0.015 0.000 2.263 484 Y HA 0.123 4.677 4.550 0.006 0.000 0.292 484 Y C 0.987 176.815 175.900 -0.120 0.000 1.130 484 Y CA 0.411 58.489 58.100 -0.037 0.000 1.179 484 Y CB 0.033 38.464 38.460 -0.047 0.000 0.998 484 Y HN 0.033 nan 8.280 nan 0.000 0.532 485 V N 1.573 121.483 119.914 -0.006 0.000 2.398 485 V HA 0.481 4.604 4.120 0.007 0.000 0.286 485 V C -0.329 175.742 176.094 -0.038 0.000 1.026 485 V CA -0.921 61.299 62.300 -0.134 0.000 0.868 485 V CB 1.529 33.253 31.823 -0.165 0.000 0.982 485 V HN 0.124 nan 8.190 nan 0.000 0.443 486 R N 3.209 123.690 120.500 -0.032 0.000 2.515 486 R HA 0.307 4.651 4.340 0.007 0.000 0.278 486 R C -1.175 175.131 176.300 0.010 0.000 1.107 486 R CA -0.459 55.645 56.100 0.006 0.000 0.945 486 R CB 1.317 31.630 30.300 0.022 0.000 1.219 486 R HN 0.830 nan 8.270 nan 0.000 0.434 487 D N 3.342 123.753 120.400 0.018 0.000 2.705 487 D HA -0.199 4.445 4.640 0.007 0.000 0.240 487 D C -0.795 175.512 176.300 0.011 0.000 1.137 487 D CA 1.751 55.763 54.000 0.019 0.000 0.677 487 D CB -0.601 40.214 40.800 0.024 0.000 1.049 487 D HN 0.895 nan 8.370 nan 0.000 0.427 488 D N -0.887 119.530 120.400 0.029 0.000 2.810 488 D HA -0.111 4.533 4.640 0.007 0.000 0.224 488 D C -0.579 175.733 176.300 0.021 0.000 1.222 488 D CA 1.600 55.637 54.000 0.061 0.000 0.698 488 D CB -0.695 40.141 40.800 0.061 0.000 0.961 488 D HN 0.707 nan 8.370 nan 0.000 0.403 489 A N 0.367 123.148 122.820 -0.064 0.000 2.590 489 A HA 0.628 4.952 4.320 0.007 0.000 0.294 489 A C -0.554 176.814 177.584 -0.360 0.000 1.046 489 A CA -0.476 51.437 52.037 -0.206 0.000 0.684 489 A CB 0.910 19.758 19.000 -0.255 0.000 1.279 489 A HN 0.678 nan 8.150 nan 0.000 0.415 490 I N -2.402 117.867 120.570 -0.502 0.000 3.145 490 I HA 0.953 5.127 4.170 0.007 0.000 0.313 490 I C -1.483 174.286 176.117 -0.580 0.000 1.122 490 I CA -1.290 59.740 61.300 -0.448 0.000 0.987 490 I CB 2.232 39.946 38.000 -0.478 0.000 1.236 490 I HN 0.451 nan 8.210 nan 0.000 0.453 491 F N 3.484 123.355 119.950 -0.132 0.000 2.507 491 F HA 0.575 5.105 4.527 0.006 0.000 0.328 491 F C -0.373 175.395 175.800 -0.054 0.000 1.136 491 F CA -0.666 57.272 58.000 -0.102 0.000 0.930 491 F CB 1.839 40.791 39.000 -0.079 0.000 1.166 491 F HN 0.150 nan 8.300 nan 0.000 0.436 492 I N 3.290 123.935 120.570 0.125 0.000 2.412 492 I HA 0.407 4.581 4.170 0.007 0.000 0.296 492 I C -0.378 175.853 176.117 0.189 0.000 0.987 492 I CA -0.799 60.598 61.300 0.163 0.000 1.180 492 I CB 1.860 39.989 38.000 0.214 0.000 1.340 492 I HN 0.581 nan 8.210 nan 0.000 0.455 493 K N 4.122 124.603 120.400 0.135 0.000 2.371 493 K HA 0.833 5.157 4.320 0.007 0.000 0.251 493 K C -1.435 175.218 176.600 0.088 0.000 0.934 493 K CA -0.507 55.825 56.287 0.076 0.000 0.798 493 K CB 2.509 35.010 32.500 0.001 0.000 1.204 493 K HN 0.767 nan 8.250 nan 0.000 0.427 494 A N 4.250 127.110 122.820 0.066 0.000 2.414 494 A HA 0.743 5.067 4.320 0.007 0.000 0.306 494 A C -1.204 176.394 177.584 0.023 0.000 1.054 494 A CA -0.825 51.258 52.037 0.077 0.000 0.724 494 A CB 0.793 19.906 19.000 0.189 0.000 1.267 494 A HN 0.686 nan 8.150 nan 0.000 0.418 495 I N 2.120 122.704 120.570 0.024 0.000 2.500 495 I HA 0.303 4.477 4.170 0.007 0.000 0.286 495 I C -0.967 175.156 176.117 0.009 0.000 1.063 495 I CA -0.753 60.560 61.300 0.021 0.000 1.062 495 I CB 2.112 40.110 38.000 -0.003 0.000 1.223 495 I HN 0.305 nan 8.210 nan 0.000 0.435 496 V N 5.092 125.056 119.914 0.083 0.000 2.364 496 V HA 0.159 4.283 4.120 0.007 0.000 0.272 496 V C 0.205 176.318 176.094 0.031 0.000 1.036 496 V CA -0.459 61.879 62.300 0.064 0.000 0.880 496 V CB 1.495 33.458 31.823 0.232 0.000 0.991 496 V HN 0.670 nan 8.190 nan 0.000 0.460 497 D N 4.301 124.672 120.400 -0.048 0.000 2.425 497 D HA 0.087 4.731 4.640 0.007 0.000 0.247 497 D C 0.694 176.972 176.300 -0.035 0.000 1.147 497 D CA 0.045 54.015 54.000 -0.050 0.000 0.879 497 D CB 1.386 42.129 40.800 -0.094 0.000 1.179 497 D HN 0.476 nan 8.370 nan 0.000 0.456 498 L N 2.812 124.035 121.223 -0.000 0.000 2.607 498 L HA 0.052 4.396 4.340 0.007 0.000 0.228 498 L C 1.081 177.948 176.870 -0.005 0.000 1.123 498 L CA -0.067 54.786 54.840 0.021 0.000 0.890 498 L CB -0.096 41.998 42.059 0.058 0.000 1.103 498 L HN 0.308 nan 8.230 nan 0.000 0.468 499 T N 0.879 115.414 114.554 -0.030 0.000 2.891 499 T HA 0.156 4.510 4.350 0.007 0.000 0.296 499 T C 1.292 175.966 174.700 -0.044 0.000 1.025 499 T CA 1.340 63.419 62.100 -0.035 0.000 1.149 499 T CB 0.770 69.608 68.868 -0.050 0.000 1.007 499 T HN 0.652 nan 8.240 nan 0.000 0.528 500 G N 2.422 111.205 108.800 -0.027 0.000 2.320 500 G HA2 -0.227 3.737 3.960 0.007 0.000 0.242 500 G HA3 -0.227 3.737 3.960 0.007 0.000 0.242 500 G C 0.197 175.093 174.900 -0.007 0.000 1.033 500 G CA 0.137 45.221 45.100 -0.027 0.000 0.620 500 G HN 0.653 nan 8.290 nan 0.000 0.517 501 L N 0.000 121.229 121.223 0.010 0.000 2.949 501 L HA 0.000 4.344 4.340 0.007 0.000 0.249 501 L CA 0.000 54.866 54.840 0.043 0.000 0.813 501 L CB 0.000 42.114 42.059 0.091 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502