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_A 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 1.148 123.968 122.820 -0.000 0.000 1.849 316 A HA 0.217 4.543 4.320 0.011 0.000 0.217 316 A C 2.822 180.406 177.584 -0.000 0.000 1.202 316 A CA 3.983 56.020 52.037 -0.000 0.000 0.629 316 A CB -1.324 17.676 19.000 -0.000 0.000 0.834 316 A HN 1.604 nan 8.150 nan 0.000 0.447 317 L N -1.251 119.972 121.223 -0.000 0.000 2.072 317 L HA 0.218 4.565 4.340 0.011 0.000 0.205 317 L C 3.037 179.907 176.870 0.000 0.000 1.079 317 L CA 2.860 57.700 54.840 0.000 0.000 0.752 317 L CB -2.275 39.784 42.059 0.000 0.000 0.906 317 L HN 0.805 nan 8.230 nan 0.000 0.436 318 S N 0.212 115.912 115.700 -0.000 0.000 2.441 318 S HA -0.208 4.268 4.470 0.011 0.000 0.242 318 S C 2.349 176.949 174.600 -0.000 0.000 1.018 318 S CA 2.418 60.618 58.200 -0.000 0.000 0.988 318 S CB -0.646 62.554 63.200 -0.000 0.000 0.778 318 S HN 1.096 nan 8.310 nan 0.000 0.498 319 S N 0.035 115.735 115.700 -0.000 0.000 2.438 319 S HA 0.221 4.697 4.470 0.011 0.000 0.220 319 S C 2.079 176.679 174.600 -0.000 0.000 1.045 319 S CA 1.122 59.322 58.200 -0.000 0.000 0.940 319 S CB -0.743 62.457 63.200 -0.000 0.000 0.863 319 S HN 0.672 nan 8.310 nan 0.000 0.539 320 K N 1.225 121.625 120.400 -0.000 0.000 2.520 320 K HA 0.220 4.546 4.320 0.011 0.000 0.197 320 K C 1.916 178.516 176.600 -0.000 0.000 1.043 320 K CA 1.339 57.626 56.287 -0.000 0.000 0.944 320 K CB -1.296 31.204 32.500 -0.000 0.000 0.770 320 K HN 0.419 nan 8.250 nan 0.000 0.480 321 V N -0.036 119.878 119.914 0.000 0.000 2.391 321 V HA -0.094 4.032 4.120 0.011 0.000 0.237 321 V C 2.502 178.596 176.094 0.000 0.000 1.046 321 V CA 1.131 63.431 62.300 0.000 0.000 1.053 321 V CB -0.040 31.783 31.823 0.000 0.000 0.704 321 V HN 0.686 nan 8.190 nan 0.000 0.475 322 Q N -0.288 119.512 119.800 -0.000 0.000 2.541 322 Q HA -0.201 4.146 4.340 0.011 0.000 0.215 322 Q C 2.068 178.068 176.000 -0.000 0.000 0.977 322 Q CA 0.950 56.753 55.803 -0.000 0.000 0.934 322 Q CB 0.114 28.852 28.738 -0.000 0.000 0.988 322 Q HN 0.690 nan 8.270 nan 0.000 0.521 323 Q N -0.349 119.451 119.800 -0.000 0.000 2.204 323 Q HA -0.024 4.323 4.340 0.011 0.000 0.198 323 Q C 1.703 177.703 176.000 -0.000 0.000 0.946 323 Q CA 0.321 56.123 55.803 -0.001 0.000 0.859 323 Q CB 0.227 28.965 28.738 -0.001 0.000 0.946 323 Q HN 0.427 nan 8.270 nan 0.000 0.474 324 L N 0.573 121.796 121.223 -0.000 0.000 2.376 324 L HA -0.061 4.286 4.340 0.011 0.000 0.219 324 L C 2.549 179.419 176.870 0.000 0.000 1.133 324 L CA 1.051 55.891 54.840 0.000 0.000 0.816 324 L CB -0.514 41.545 42.059 0.000 0.000 0.933 324 L HN 0.359 nan 8.230 nan 0.000 0.449 325 E N 0.788 120.988 120.200 0.000 0.000 2.086 325 E HA -0.119 4.237 4.350 0.011 0.000 0.190 325 E C 2.553 179.153 176.600 0.000 0.000 0.975 325 E CA 1.205 57.605 56.400 0.000 0.000 0.813 325 E CB -0.659 29.041 29.700 0.000 0.000 0.768 325 E HN 0.501 nan 8.360 nan 0.000 0.457 326 R N 0.703 121.203 120.500 -0.000 0.000 2.096 326 R HA -0.018 4.329 4.340 0.011 0.000 0.235 326 R C 2.678 178.977 176.300 -0.001 0.000 1.127 326 R CA 2.084 58.183 56.100 -0.001 0.000 0.968 326 R CB -1.449 28.851 30.300 -0.001 0.000 0.861 326 R HN 0.535 nan 8.270 nan 0.000 0.440 327 S N 0.054 115.753 115.700 -0.000 0.000 2.348 327 S HA -0.078 4.398 4.470 0.011 0.000 0.221 327 S C 2.385 176.985 174.600 0.000 0.000 1.033 327 S CA 2.171 60.371 58.200 -0.000 0.000 1.010 327 S CB -0.641 62.559 63.200 -0.000 0.000 0.891 327 S HN 0.973 nan 8.310 nan 0.000 0.442 328 I N 1.057 121.627 120.570 0.001 0.000 2.530 328 I HA 0.090 4.266 4.170 0.011 0.000 0.257 328 I C 2.539 178.656 176.117 0.001 0.000 1.179 328 I CA 2.066 63.366 61.300 0.001 0.000 1.440 328 I CB -1.993 36.008 38.000 0.001 0.000 1.087 328 I HN 0.582 nan 8.210 nan 0.000 0.440 329 G N -0.427 108.373 108.800 0.001 0.000 2.459 329 G HA2 0.224 4.191 3.960 0.011 0.000 0.213 329 G HA3 0.224 4.191 3.960 0.011 0.000 0.213 329 G C 1.707 176.607 174.900 -0.000 0.000 1.155 329 G CA 1.342 46.442 45.100 0.000 0.000 0.811 329 G HN 1.116 nan 8.290 nan 0.000 0.534 330 L N 0.821 122.044 121.223 -0.001 0.000 2.046 330 L HA 0.223 4.569 4.340 0.011 0.000 0.208 330 L C 2.634 179.504 176.870 -0.001 0.000 1.077 330 L CA 2.695 57.534 54.840 -0.001 0.000 0.747 330 L CB -1.403 40.655 42.059 -0.002 0.000 0.896 330 L HN 0.340 nan 8.230 nan 0.000 0.432 331 K N -0.747 119.653 120.400 0.000 0.000 2.365 331 K HA -0.126 4.201 4.320 0.011 0.000 0.199 331 K C 1.767 178.368 176.600 0.002 0.000 1.045 331 K CA 1.052 57.339 56.287 0.001 0.000 0.962 331 K CB -0.158 32.342 32.500 0.001 0.000 0.759 331 K HN 0.599 nan 8.250 nan 0.000 0.469 332 D N 0.775 121.176 120.400 0.002 0.000 2.234 332 D HA -0.074 4.573 4.640 0.011 0.000 0.205 332 D C 2.043 178.344 176.300 0.002 0.000 0.962 332 D CA 0.753 54.755 54.000 0.003 0.000 0.855 332 D CB 0.193 40.995 40.800 0.003 0.000 0.951 332 D HN 0.139 nan 8.370 nan 0.000 0.500 333 L N 0.624 121.847 121.223 0.001 0.000 2.156 333 L HA 0.266 4.612 4.340 0.011 0.000 0.208 333 L C 2.463 179.333 176.870 -0.000 0.000 1.095 333 L CA 1.885 56.725 54.840 -0.000 0.000 0.770 333 L CB -1.578 40.480 42.059 -0.002 0.000 0.914 333 L HN 0.173 nan 8.230 nan 0.000 0.439 334 A N -1.689 121.131 122.820 0.000 0.000 2.168 334 A HA 0.077 4.404 4.320 0.011 0.000 0.215 334 A C 2.229 179.815 177.584 0.003 0.000 1.152 334 A CA 1.755 53.792 52.037 0.001 0.000 0.716 334 A CB -0.351 18.649 19.000 0.000 0.000 0.794 334 A HN 0.720 nan 8.150 nan 0.000 0.465 335 M N -0.731 118.872 119.600 0.004 0.000 2.429 335 M HA 0.316 4.803 4.480 0.011 0.000 0.265 335 M C 2.049 178.354 176.300 0.008 0.000 1.120 335 M CA 1.393 56.697 55.300 0.006 0.000 1.173 335 M CB -0.368 32.236 32.600 0.007 0.000 1.343 335 M HN 0.273 nan 8.290 nan 0.000 0.464 336 A N -0.028 122.796 122.820 0.007 0.000 2.015 336 A HA -0.129 4.197 4.320 0.011 0.000 0.219 336 A C 1.778 179.366 177.584 0.007 0.000 1.163 336 A CA 1.899 53.941 52.037 0.008 0.000 0.646 336 A CB -0.882 18.122 19.000 0.006 0.000 0.806 336 A HN 0.544 nan 8.150 nan 0.000 0.448 337 D N -0.336 120.066 120.400 0.004 0.000 2.084 337 D HA -0.112 4.535 4.640 0.011 0.000 0.196 337 D C 1.827 178.131 176.300 0.006 0.000 0.985 337 D CA 1.164 55.165 54.000 0.001 0.000 0.826 337 D CB -0.439 40.360 40.800 -0.002 0.000 0.978 337 D HN 0.342 nan 8.370 nan 0.000 0.456 338 L N 1.504 122.731 121.223 0.008 0.000 2.191 338 L HA -0.145 4.201 4.340 0.011 0.000 0.212 338 L C 1.870 178.750 176.870 0.016 0.000 1.103 338 L CA 1.586 56.433 54.840 0.011 0.000 0.769 338 L CB -0.294 41.772 42.059 0.011 0.000 0.908 338 L HN -0.011 nan 8.230 nan 0.000 0.438 339 E N -1.380 118.830 120.200 0.016 0.000 2.152 339 E HA -0.185 4.171 4.350 0.011 0.000 0.192 339 E C 1.979 178.594 176.600 0.025 0.000 0.983 339 E CA 0.766 57.179 56.400 0.021 0.000 0.818 339 E CB 0.007 29.718 29.700 0.020 0.000 0.758 339 E HN 0.534 nan 8.360 nan 0.000 0.467 340 Q N 0.644 120.456 119.800 0.021 0.000 2.187 340 Q HA -0.064 4.282 4.340 0.011 0.000 0.199 340 Q C 1.849 177.864 176.000 0.024 0.000 0.957 340 Q CA 0.862 56.678 55.803 0.023 0.000 0.857 340 Q CB -0.164 28.582 28.738 0.013 0.000 0.929 340 Q HN 0.166 nan 8.270 nan 0.000 0.453 341 K N 0.618 121.030 120.400 0.020 0.000 2.097 341 K HA -0.076 4.250 4.320 0.011 0.000 0.206 341 K C 1.895 178.517 176.600 0.037 0.000 1.049 341 K CA 0.933 57.234 56.287 0.024 0.000 0.933 341 K CB 0.225 32.737 32.500 0.019 0.000 0.717 341 K HN -0.013 nan 8.250 nan 0.000 0.442 342 V N 1.441 121.376 119.914 0.036 0.000 2.453 342 V HA -0.210 3.916 4.120 0.011 0.000 0.247 342 V C 2.207 178.333 176.094 0.053 0.000 1.048 342 V CA 1.187 63.513 62.300 0.043 0.000 1.049 342 V CB -0.331 31.514 31.823 0.036 0.000 0.672 342 V HN 0.315 nan 8.190 nan 0.000 0.457 343 L N 1.291 122.545 121.223 0.051 0.000 2.017 343 L HA -0.144 4.203 4.340 0.011 0.000 0.208 343 L C 2.738 179.653 176.870 0.076 0.000 1.073 343 L CA 2.785 57.662 54.840 0.062 0.000 0.745 343 L CB -0.908 41.185 42.059 0.057 0.000 0.894 343 L HN 0.441 nan 8.230 nan 0.000 0.432 344 E N -0.743 119.496 120.200 0.065 0.000 2.110 344 E HA -0.274 4.083 4.350 0.011 0.000 0.193 344 E C 2.018 178.676 176.600 0.097 0.000 0.988 344 E CA 1.965 58.406 56.400 0.069 0.000 0.804 344 E CB -0.895 28.828 29.700 0.038 0.000 0.745 344 E HN 0.678 nan 8.360 nan 0.000 0.458 345 M N -0.413 119.243 119.600 0.092 0.000 2.213 345 M HA -0.081 4.405 4.480 0.011 0.000 0.263 345 M C 2.430 178.804 176.300 0.124 0.000 1.062 345 M CA 1.780 57.146 55.300 0.110 0.000 1.105 345 M CB -0.022 32.630 32.600 0.087 0.000 1.385 345 M HN 0.449 nan 8.290 nan 0.000 0.417 346 E N 0.265 120.530 120.200 0.109 0.000 2.208 346 E HA -0.103 4.254 4.350 0.011 0.000 0.193 346 E C 1.601 178.282 176.600 0.134 0.000 0.988 346 E CA 1.006 57.471 56.400 0.109 0.000 0.828 346 E CB 0.188 29.941 29.700 0.088 0.000 0.763 346 E HN 0.476 nan 8.360 nan 0.000 0.478 347 A N 0.755 123.672 122.820 0.162 0.000 2.267 347 A HA 0.086 4.412 4.320 0.011 0.000 0.213 347 A C 1.001 178.775 177.584 0.317 0.000 1.192 347 A CA 0.213 52.385 52.037 0.226 0.000 0.851 347 A CB 0.079 19.234 19.000 0.259 0.000 0.881 347 A HN 0.246 nan 8.150 nan 0.000 0.494 348 S N 0.858 116.694 115.700 0.227 0.000 2.564 348 S HA 0.445 4.921 4.470 0.011 0.000 0.278 348 S C 0.253 174.946 174.600 0.154 0.000 1.333 348 S CA 0.323 58.628 58.200 0.176 0.000 1.048 348 S CB 0.566 63.838 63.200 0.120 0.000 0.900 348 S HN 0.696 nan 8.310 nan 0.000 0.505 349 T N -0.441 114.176 114.554 0.105 0.000 2.926 349 T HA 0.622 4.978 4.350 0.011 0.000 0.289 349 T C -0.784 173.869 174.700 -0.078 0.000 1.054 349 T CA -0.736 61.455 62.100 0.152 0.000 1.015 349 T CB 0.933 69.949 68.868 0.247 0.000 1.167 349 T HN 0.623 nan 8.240 nan 0.000 0.526 350 Y N -0.255 120.178 120.300 0.222 0.000 2.738 350 Y HA 0.261 4.816 4.550 0.008 0.000 0.249 350 Y C 0.775 176.783 175.900 0.180 0.000 1.157 350 Y CA -0.885 57.332 58.100 0.195 0.000 1.189 350 Y CB 0.510 38.997 38.460 0.044 0.000 1.262 350 Y HN 0.782 nan 8.280 nan 0.000 0.554 351 D N -1.727 118.847 120.400 0.291 0.000 2.501 351 D HA 0.263 4.909 4.640 0.011 0.000 0.224 351 D C 1.691 178.125 176.300 0.223 0.000 1.202 351 D CA 0.335 54.468 54.000 0.222 0.000 0.829 351 D CB 0.242 41.141 40.800 0.166 0.000 1.023 351 D HN 0.247 nan 8.370 nan 0.000 0.499 352 G N -0.369 108.614 108.800 0.306 0.000 2.184 352 G HA2 -0.250 3.717 3.960 0.011 0.000 0.264 352 G HA3 -0.250 3.717 3.960 0.011 0.000 0.264 352 G C 0.064 175.135 174.900 0.285 0.000 0.975 352 G CA 0.439 45.752 45.100 0.354 0.000 0.642 352 G HN 0.420 nan 8.290 nan 0.000 0.536 353 V N 0.223 120.242 119.914 0.175 0.000 2.513 353 V HA 0.830 4.956 4.120 0.011 0.000 0.299 353 V C -0.440 175.640 176.094 -0.024 0.000 1.035 353 V CA -0.737 61.598 62.300 0.057 0.000 0.889 353 V CB 1.778 33.632 31.823 0.051 0.000 0.988 353 V HN 0.444 nan 8.190 nan 0.000 0.440 354 F N 5.032 124.756 119.950 -0.377 0.000 2.588 354 F HA 0.655 5.187 4.527 0.008 0.000 0.318 354 F C -0.951 174.720 175.800 -0.214 0.000 1.155 354 F CA -0.734 56.976 58.000 -0.484 0.000 0.967 354 F CB 1.448 39.677 39.000 -1.285 0.000 1.236 354 F HN 0.341 nan 8.300 nan 0.000 0.455 355 I N 5.301 125.496 120.570 -0.626 0.000 2.382 355 I HA 0.162 4.338 4.170 0.011 0.000 0.285 355 I C -1.530 174.299 176.117 -0.479 0.000 1.007 355 I CA -0.627 60.464 61.300 -0.348 0.000 1.142 355 I CB 1.178 39.093 38.000 -0.142 0.000 1.289 355 I HN 0.591 nan 8.210 nan 0.000 0.453 356 W N 8.863 129.890 121.300 -0.455 0.000 2.283 356 W HA 0.352 5.017 4.660 0.009 0.000 0.317 356 W C -0.243 176.181 176.519 -0.158 0.000 1.042 356 W CA -1.422 55.737 57.345 -0.311 0.000 1.348 356 W CB 0.793 30.220 29.460 -0.055 0.000 1.216 356 W HN 0.331 nan 8.180 nan 0.000 0.404 357 K N 6.806 127.153 120.400 -0.089 0.000 2.227 357 K HA 0.384 4.710 4.320 0.011 0.000 0.280 357 K C -0.682 175.618 176.600 -0.501 0.000 1.041 357 K CA -0.346 55.627 56.287 -0.525 0.000 0.905 357 K CB 0.474 32.672 32.500 -0.503 0.000 1.068 357 K HN 0.536 nan 8.250 nan 0.000 0.470 358 I N 3.955 124.157 120.570 -0.613 0.000 2.371 358 I HA 0.113 4.289 4.170 0.011 0.000 0.282 358 I C -0.212 175.752 176.117 -0.256 0.000 1.031 358 I CA -0.479 60.556 61.300 -0.443 0.000 1.180 358 I CB 1.629 39.325 38.000 -0.507 0.000 1.336 358 I HN 0.579 nan 8.210 nan 0.000 0.467 359 S N 3.776 119.378 115.700 -0.164 0.000 2.645 359 S HA 0.180 4.657 4.470 0.011 0.000 0.266 359 S C 0.046 174.636 174.600 -0.017 0.000 1.258 359 S CA -0.391 57.757 58.200 -0.086 0.000 0.990 359 S CB 0.580 63.742 63.200 -0.063 0.000 0.967 359 S HN 0.692 nan 8.310 nan 0.000 0.556 360 D N 0.018 120.425 120.400 0.011 0.000 2.699 360 D HA -0.164 4.483 4.640 0.011 0.000 0.239 360 D C 0.056 176.376 176.300 0.034 0.000 1.136 360 D CA 0.300 54.311 54.000 0.018 0.000 0.668 360 D CB -1.284 39.513 40.800 -0.004 0.000 1.060 360 D HN 0.460 nan 8.370 nan 0.000 0.429 361 F N 0.162 120.064 119.950 -0.079 0.000 2.069 361 F HA -0.042 4.491 4.527 0.010 0.000 0.298 361 F C 0.224 175.994 175.800 -0.050 0.000 1.113 361 F CA 2.080 60.032 58.000 -0.080 0.000 1.214 361 F CB -1.445 37.508 39.000 -0.078 0.000 0.978 361 F HN 0.226 nan 8.300 nan 0.000 0.474 362 P HA -0.269 nan 4.420 nan 0.000 0.214 362 P C 1.944 179.123 177.300 -0.202 0.000 1.163 362 P CA 2.896 65.886 63.100 -0.183 0.000 0.889 362 P CB -0.513 31.171 31.700 -0.027 0.000 0.790 363 R N -0.279 120.149 120.500 -0.121 0.000 2.094 363 R HA -0.194 4.152 4.340 0.011 0.000 0.239 363 R C 2.482 178.701 176.300 -0.135 0.000 1.137 363 R CA 2.421 58.462 56.100 -0.099 0.000 0.943 363 R CB -0.642 29.624 30.300 -0.056 0.000 0.850 363 R HN 0.240 nan 8.270 nan 0.000 0.433 364 K N -0.264 120.037 120.400 -0.165 0.000 2.280 364 K HA -0.102 4.225 4.320 0.011 0.000 0.202 364 K C 2.281 178.738 176.600 -0.238 0.000 1.047 364 K CA 0.956 57.141 56.287 -0.170 0.000 0.942 364 K CB -0.037 32.377 32.500 -0.143 0.000 0.739 364 K HN 0.223 nan 8.250 nan 0.000 0.457 365 R N 0.722 120.995 120.500 -0.378 0.000 2.061 365 R HA -0.085 4.261 4.340 0.011 0.000 0.230 365 R C 2.331 178.517 176.300 -0.190 0.000 1.140 365 R CA 1.146 57.027 56.100 -0.366 0.000 0.940 365 R CB -0.225 29.779 30.300 -0.495 0.000 0.839 365 R HN 0.216 nan 8.270 nan 0.000 0.429 366 Q N 1.091 120.794 119.800 -0.161 0.000 2.029 366 Q HA -0.226 4.120 4.340 0.011 0.000 0.209 366 Q C 1.888 177.844 176.000 -0.073 0.000 0.999 366 Q CA 1.802 57.548 55.803 -0.096 0.000 0.857 366 Q CB -0.420 28.271 28.738 -0.078 0.000 0.926 366 Q HN 0.479 nan 8.270 nan 0.000 0.415 367 E N 0.150 120.305 120.200 -0.075 0.000 2.284 367 E HA -0.208 4.148 4.350 0.011 0.000 0.200 367 E C 1.731 178.304 176.600 -0.045 0.000 1.008 367 E CA 1.022 57.390 56.400 -0.053 0.000 0.829 367 E CB -0.102 29.566 29.700 -0.053 0.000 0.744 367 E HN 0.370 nan 8.360 nan 0.000 0.491 368 A N 0.633 123.419 122.820 -0.056 0.000 1.861 368 A HA -0.041 4.285 4.320 0.011 0.000 0.212 368 A C 2.484 180.062 177.584 -0.009 0.000 1.199 368 A CA 0.581 52.601 52.037 -0.028 0.000 0.613 368 A CB -0.433 18.548 19.000 -0.032 0.000 0.846 368 A HN 0.100 nan 8.150 nan 0.000 0.446 369 V N 0.350 120.249 119.914 -0.025 0.000 2.287 369 V HA -0.233 3.893 4.120 0.011 0.000 0.248 369 V C 2.803 178.891 176.094 -0.011 0.000 1.053 369 V CA 1.870 64.162 62.300 -0.015 0.000 1.027 369 V CB -1.196 30.610 31.823 -0.028 0.000 0.646 369 V HN 0.563 nan 8.190 nan 0.000 0.447 370 A N -0.474 122.335 122.820 -0.019 0.000 2.264 370 A HA 0.294 4.620 4.320 0.011 0.000 0.207 370 A C 2.164 179.744 177.584 -0.007 0.000 1.196 370 A CA 1.173 53.201 52.037 -0.014 0.000 0.778 370 A CB -1.068 17.920 19.000 -0.019 0.000 0.779 370 A HN 1.144 nan 8.150 nan 0.000 0.483 371 G N -0.237 108.563 108.800 -0.001 0.000 2.322 371 G HA2 -0.429 3.537 3.960 0.011 0.000 0.264 371 G HA3 -0.429 3.537 3.960 0.011 0.000 0.264 371 G C 1.348 176.250 174.900 0.002 0.000 0.992 371 G CA 1.000 46.104 45.100 0.008 0.000 0.624 371 G HN 0.599 nan 8.290 nan 0.000 0.543 372 R N 0.002 120.498 120.500 -0.006 0.000 2.115 372 R HA -0.034 4.312 4.340 0.011 0.000 0.239 372 R C 1.082 177.375 176.300 -0.011 0.000 1.133 372 R CA 1.715 57.809 56.100 -0.009 0.000 0.935 372 R CB -0.239 30.053 30.300 -0.014 0.000 0.853 372 R HN 0.518 nan 8.270 nan 0.000 0.433 373 I N 1.708 122.266 120.570 -0.020 0.000 2.537 373 I HA 0.140 4.317 4.170 0.011 0.000 0.276 373 I C -1.640 174.449 176.117 -0.048 0.000 1.063 373 I CA -1.838 59.442 61.300 -0.033 0.000 1.144 373 I CB 2.093 40.072 38.000 -0.035 0.000 1.252 373 I HN -0.015 nan 8.210 nan 0.000 0.480 374 P HA -0.085 nan 4.420 nan 0.000 0.216 374 P C 0.441 177.611 177.300 -0.216 0.000 1.153 374 P CA 1.086 64.173 63.100 -0.022 0.000 0.848 374 P CB 0.687 32.424 31.700 0.062 0.000 0.787 375 A N -0.900 121.669 122.820 -0.418 0.000 2.539 375 A HA 0.708 5.034 4.320 0.011 0.000 0.296 375 A C -0.862 176.494 177.584 -0.381 0.000 1.073 375 A CA -0.756 50.877 52.037 -0.673 0.000 0.700 375 A CB 1.165 19.224 19.000 -1.568 0.000 1.296 375 A HN -0.039 nan 8.150 nan 0.000 0.405 376 I N 0.665 121.082 120.570 -0.254 0.000 2.530 376 I HA 0.467 4.643 4.170 0.011 0.000 0.297 376 I C -1.082 175.048 176.117 0.022 0.000 1.011 376 I CA -0.374 60.918 61.300 -0.012 0.000 1.107 376 I CB 1.812 39.913 38.000 0.169 0.000 1.285 376 I HN 0.585 nan 8.210 nan 0.000 0.436 377 F N 2.747 122.761 119.950 0.107 0.000 2.399 377 F HA 0.425 4.958 4.527 0.011 0.000 0.328 377 F C 0.870 176.593 175.800 -0.129 0.000 1.084 377 F CA -0.185 57.797 58.000 -0.030 0.000 1.053 377 F CB 1.887 40.831 39.000 -0.093 0.000 1.209 377 F HN 0.483 nan 8.300 nan 0.000 0.502 378 S N 2.051 117.517 115.700 -0.390 0.000 2.718 378 S HA 0.702 5.178 4.470 0.011 0.000 0.300 378 S C -2.814 171.552 174.600 -0.391 0.000 1.117 378 S CA -1.617 56.041 58.200 -0.903 0.000 1.002 378 S CB 1.728 63.668 63.200 -2.100 0.000 1.092 378 S HN 0.230 nan 8.310 nan 0.000 0.542 379 P HA 0.339 nan 4.420 nan 0.000 0.271 379 P C -0.850 176.269 177.300 -0.301 0.000 1.238 379 P CA -0.205 62.831 63.100 -0.107 0.000 0.794 379 P CB 0.199 31.974 31.700 0.125 0.000 0.959 380 A N 0.946 123.610 122.820 -0.259 0.000 2.279 380 A HA 0.777 5.103 4.320 0.011 0.000 0.303 380 A C -0.594 176.769 177.584 -0.368 0.000 1.108 380 A CA -0.234 51.553 52.037 -0.418 0.000 0.830 380 A CB -0.055 18.687 19.000 -0.430 0.000 1.106 380 A HN 0.555 nan 8.150 nan 0.000 0.493 381 F N -1.801 117.683 119.950 -0.777 0.000 2.662 381 F HA 0.821 5.353 4.527 0.009 0.000 0.312 381 F C -1.654 173.748 175.800 -0.663 0.000 1.113 381 F CA -1.298 56.361 58.000 -0.569 0.000 0.951 381 F CB 1.058 39.767 39.000 -0.485 0.000 1.344 381 F HN 0.473 nan 8.300 nan 0.000 0.462 382 Y N -0.615 119.554 120.300 -0.219 0.000 2.633 382 Y HA 0.473 5.029 4.550 0.010 0.000 0.339 382 Y C 1.346 177.303 175.900 0.095 0.000 1.045 382 Y CA -0.722 57.297 58.100 -0.134 0.000 1.098 382 Y CB 1.737 40.120 38.460 -0.129 0.000 1.296 382 Y HN 0.767 nan 8.280 nan 0.000 0.494 383 T N -3.031 111.715 114.554 0.320 0.000 2.985 383 T HA 0.194 4.550 4.350 0.011 0.000 0.266 383 T C 0.418 175.290 174.700 0.287 0.000 1.076 383 T CA 0.901 63.196 62.100 0.326 0.000 1.135 383 T CB -0.264 68.846 68.868 0.402 0.000 0.890 383 T HN 0.617 nan 8.240 nan 0.000 0.480 384 S N -0.953 114.928 115.700 0.302 0.000 2.661 384 S HA 0.585 5.062 4.470 0.011 0.000 0.268 384 S C 0.306 175.059 174.600 0.254 0.000 1.162 384 S CA -0.943 57.404 58.200 0.245 0.000 0.817 384 S CB 1.836 65.135 63.200 0.166 0.000 1.141 384 S HN -0.016 nan 8.310 nan 0.000 0.477 385 R N 0.045 120.570 120.500 0.042 0.000 2.117 385 R HA 0.025 4.371 4.340 0.011 0.000 0.243 385 R C 0.393 176.377 176.300 -0.527 0.000 1.143 385 R CA 2.039 57.927 56.100 -0.353 0.000 0.968 385 R CB -0.806 29.117 30.300 -0.629 0.000 0.863 385 R HN 0.775 nan 8.270 nan 0.000 0.444 386 Y N -1.510 118.820 120.300 0.050 0.000 2.716 386 Y HA 0.436 4.993 4.550 0.011 0.000 0.260 386 Y C 0.945 176.873 175.900 0.047 0.000 1.141 386 Y CA -0.302 57.816 58.100 0.031 0.000 1.168 386 Y CB 0.660 39.115 38.460 -0.008 0.000 1.189 386 Y HN 0.090 nan 8.280 nan 0.000 0.549 387 G N -0.729 108.184 108.800 0.189 0.000 2.531 387 G HA2 0.184 4.151 3.960 0.011 0.000 0.253 387 G HA3 0.184 4.151 3.960 0.011 0.000 0.253 387 G C -0.925 174.046 174.900 0.118 0.000 1.439 387 G CA -0.513 44.646 45.100 0.099 0.000 1.056 387 G HN 0.141 nan 8.290 nan 0.000 0.555 388 Y N -0.148 120.257 120.300 0.176 0.000 2.497 388 Y HA 0.245 4.801 4.550 0.010 0.000 0.334 388 Y C 0.998 176.856 175.900 -0.070 0.000 1.199 388 Y CA 0.378 58.544 58.100 0.111 0.000 1.425 388 Y CB 0.674 39.211 38.460 0.129 0.000 1.291 388 Y HN 0.235 nan 8.280 nan 0.000 0.562 389 K N 4.022 124.385 120.400 -0.062 0.000 2.185 389 K HA 0.646 4.972 4.320 0.011 0.000 0.269 389 K C -1.227 174.992 176.600 -0.636 0.000 0.987 389 K CA -0.343 55.569 56.287 -0.626 0.000 0.865 389 K CB 0.530 32.780 32.500 -0.416 0.000 1.090 389 K HN 0.781 nan 8.250 nan 0.000 0.450 390 M N 2.627 121.638 119.600 -0.980 0.000 2.683 390 M HA 0.475 4.961 4.480 0.011 0.000 0.274 390 M C -1.064 174.589 176.300 -1.079 0.000 1.272 390 M CA -0.907 53.764 55.300 -1.048 0.000 0.833 390 M CB 2.033 33.910 32.600 -1.205 0.000 1.708 390 M HN 0.906 nan 8.290 nan 0.000 0.463 391 C N -0.828 117.997 119.300 -0.792 0.000 3.284 391 C HA 0.851 5.317 4.460 0.011 0.000 0.348 391 C C -1.774 173.083 174.990 -0.221 0.000 1.448 391 C CA -1.107 57.651 59.018 -0.433 0.000 1.223 391 C CB 0.662 28.181 27.740 -0.368 0.000 1.588 391 C HN 0.955 nan 8.230 nan 0.000 0.451 392 L N 0.972 122.111 121.223 -0.140 0.000 2.303 392 L HA 0.793 5.140 4.340 0.011 0.000 0.266 392 L C -0.074 176.782 176.870 -0.024 0.000 1.011 392 L CA -0.644 54.198 54.840 0.004 0.000 0.818 392 L CB 1.554 43.688 42.059 0.126 0.000 1.326 392 L HN 0.863 nan 8.230 nan 0.000 0.435 393 R N 1.471 122.049 120.500 0.130 0.000 2.574 393 R HA 0.648 4.994 4.340 0.011 0.000 0.288 393 R C -1.828 174.631 176.300 0.265 0.000 1.004 393 R CA -0.485 55.623 56.100 0.013 0.000 0.895 393 R CB 2.252 32.389 30.300 -0.272 0.000 1.191 393 R HN 0.665 nan 8.270 nan 0.000 0.444 394 I N 3.440 124.140 120.570 0.217 0.000 2.608 394 I HA 0.397 4.574 4.170 0.011 0.000 0.295 394 I C -1.563 174.594 176.117 0.066 0.000 1.049 394 I CA -0.995 60.462 61.300 0.260 0.000 1.063 394 I CB 1.661 39.801 38.000 0.232 0.000 1.248 394 I HN 0.702 nan 8.210 nan 0.000 0.424 395 Y N 7.193 127.586 120.300 0.155 0.000 2.587 395 Y HA 0.330 4.887 4.550 0.012 0.000 0.328 395 Y C 0.862 176.817 175.900 0.092 0.000 0.980 395 Y CA -0.600 57.563 58.100 0.105 0.000 1.272 395 Y CB 1.150 39.695 38.460 0.142 0.000 1.094 395 Y HN 0.492 nan 8.280 nan 0.000 0.503 396 L N 1.664 122.969 121.223 0.136 0.000 2.651 396 L HA -0.195 4.151 4.340 0.011 0.000 0.236 396 L C 1.083 178.010 176.870 0.095 0.000 1.173 396 L CA 1.347 56.245 54.840 0.096 0.000 0.843 396 L CB -0.112 41.931 42.059 -0.028 0.000 0.964 396 L HN 0.605 nan 8.230 nan 0.000 0.454 397 N N -0.233 118.547 118.700 0.133 0.000 2.232 397 N HA 0.250 4.997 4.740 0.011 0.000 0.240 397 N C 0.020 175.609 175.510 0.133 0.000 1.307 397 N CA 0.580 53.691 53.050 0.102 0.000 0.859 397 N CB 0.899 39.420 38.487 0.057 0.000 1.260 397 N HN 0.177 nan 8.380 nan 0.000 0.501 398 G N 0.698 109.617 108.800 0.198 0.000 2.690 398 G HA2 -0.032 3.934 3.960 0.011 0.000 0.686 398 G HA3 -0.032 3.934 3.960 0.011 0.000 0.686 398 G C -1.387 173.540 174.900 0.044 0.000 1.277 398 G CA -0.339 44.854 45.100 0.155 0.000 0.799 398 G HN 0.450 nan 8.290 nan 0.000 0.613 399 D N -0.571 119.775 120.400 -0.089 0.000 2.753 399 D HA 0.729 5.375 4.640 0.011 0.000 0.224 399 D C 1.032 177.265 176.300 -0.110 0.000 1.213 399 D CA 1.559 55.365 54.000 -0.325 0.000 0.833 399 D CB 1.327 41.532 40.800 -0.991 0.000 1.607 399 D HN 2.048 nan 8.370 nan 0.000 0.463 400 G N 1.619 110.356 108.800 -0.105 0.000 2.622 400 G HA2 -0.415 3.551 3.960 0.011 0.000 0.307 400 G HA3 -0.415 3.551 3.960 0.011 0.000 0.307 400 G C 1.327 176.232 174.900 0.008 0.000 1.226 400 G CA 1.693 46.773 45.100 -0.033 0.000 0.997 400 G HN 1.161 nan 8.290 nan 0.000 0.551 401 T N -1.326 113.247 114.554 0.032 0.000 2.778 401 T HA 0.126 4.483 4.350 0.011 0.000 0.269 401 T C 2.242 176.995 174.700 0.088 0.000 1.050 401 T CA 2.012 64.142 62.100 0.050 0.000 1.137 401 T CB -0.507 68.390 68.868 0.048 0.000 0.860 401 T HN 1.830 nan 8.240 nan 0.000 0.468 402 G N 0.793 109.658 108.800 0.108 0.000 3.233 402 G HA2 0.414 4.380 3.960 0.011 0.000 0.227 402 G HA3 0.414 4.380 3.960 0.011 0.000 0.227 402 G C 0.674 175.641 174.900 0.112 0.000 1.175 402 G CA -0.231 44.982 45.100 0.188 0.000 0.781 402 G HN 0.904 nan 8.290 nan 0.000 0.542 403 R N 0.436 120.970 120.500 0.057 0.000 2.486 403 R HA 0.433 4.780 4.340 0.011 0.000 0.303 403 R C 1.662 177.978 176.300 0.027 0.000 0.958 403 R CA 0.712 56.833 56.100 0.036 0.000 1.077 403 R CB -1.094 29.215 30.300 0.016 0.000 0.921 403 R HN 1.480 nan 8.270 nan 0.000 0.406 404 G N 1.041 109.859 108.800 0.030 0.000 2.245 404 G HA2 -0.368 3.598 3.960 0.011 0.000 0.264 404 G HA3 -0.368 3.598 3.960 0.011 0.000 0.264 404 G C 1.267 176.152 174.900 -0.025 0.000 0.985 404 G CA 1.746 46.850 45.100 0.008 0.000 0.625 404 G HN 1.872 nan 8.290 nan 0.000 0.536 405 T N -4.482 110.042 114.554 -0.050 0.000 2.999 405 T HA 0.390 4.746 4.350 0.011 0.000 0.247 405 T C 0.802 175.312 174.700 -0.318 0.000 1.012 405 T CA 0.905 62.891 62.100 -0.190 0.000 1.048 405 T CB 0.498 69.214 68.868 -0.254 0.000 1.020 405 T HN 0.493 nan 8.240 nan 0.000 0.478 406 H N -0.007 119.086 119.070 0.038 0.000 2.834 406 H HA 0.611 5.174 4.556 0.010 0.000 0.369 406 H C -1.234 174.148 175.328 0.090 0.000 1.174 406 H CA -1.256 54.823 56.048 0.052 0.000 1.165 406 H CB 2.121 31.910 29.762 0.045 0.000 1.820 406 H HN 0.110 nan 8.280 nan 0.000 0.558 407 L N 1.606 123.000 121.223 0.285 0.000 2.260 407 L HA 0.247 4.594 4.340 0.011 0.000 0.289 407 L C -0.321 176.708 176.870 0.264 0.000 1.057 407 L CA 0.023 55.016 54.840 0.255 0.000 0.811 407 L CB 0.476 42.689 42.059 0.257 0.000 1.184 407 L HN 0.363 nan 8.230 nan 0.000 0.429 408 S N 6.276 122.127 115.700 0.252 0.000 2.480 408 S HA 0.592 5.068 4.470 0.011 0.000 0.286 408 S C -0.471 174.198 174.600 0.114 0.000 1.180 408 S CA -0.490 57.810 58.200 0.166 0.000 1.075 408 S CB 0.955 64.328 63.200 0.288 0.000 0.996 408 S HN 0.627 nan 8.310 nan 0.000 0.487 409 L N 3.943 124.998 121.223 -0.280 0.000 2.385 409 L HA 0.662 5.008 4.340 0.011 0.000 0.273 409 L C -1.738 174.827 176.870 -0.509 0.000 0.990 409 L CA -0.624 54.058 54.840 -0.262 0.000 0.821 409 L CB 1.017 42.742 42.059 -0.557 0.000 1.279 409 L HN 0.579 nan 8.230 nan 0.000 0.412 410 F N 2.989 123.036 119.950 0.162 0.000 2.593 410 F HA 0.448 4.981 4.527 0.010 0.000 0.320 410 F C -0.488 175.470 175.800 0.264 0.000 1.060 410 F CA -0.660 57.462 58.000 0.203 0.000 0.940 410 F CB 1.796 40.885 39.000 0.148 0.000 1.268 410 F HN 0.183 nan 8.300 nan 0.000 0.475 411 F N 2.118 122.276 119.950 0.346 0.000 2.436 411 F HA 0.768 5.301 4.527 0.011 0.000 0.340 411 F C -1.137 174.730 175.800 0.111 0.000 1.113 411 F CA -1.075 57.078 58.000 0.257 0.000 1.022 411 F CB 1.104 40.375 39.000 0.451 0.000 1.128 411 F HN 0.131 nan 8.300 nan 0.000 0.466 412 V N 6.640 126.127 119.914 -0.711 0.000 2.444 412 V HA 0.346 4.472 4.120 0.011 0.000 0.294 412 V C -0.705 174.828 176.094 -0.935 0.000 1.022 412 V CA -0.987 60.939 62.300 -0.622 0.000 0.850 412 V CB 1.432 33.088 31.823 -0.279 0.000 0.992 412 V HN 0.575 nan 8.190 nan 0.000 0.426 413 V N 6.582 126.063 119.914 -0.722 0.000 2.368 413 V HA 0.363 4.490 4.120 0.011 0.000 0.266 413 V C 0.374 176.257 176.094 -0.352 0.000 1.045 413 V CA 0.055 62.011 62.300 -0.573 0.000 0.899 413 V CB 0.774 32.387 31.823 -0.351 0.000 1.006 413 V HN 0.804 nan 8.190 nan 0.000 0.470 414 M N 3.561 122.956 119.600 -0.341 0.000 2.513 414 M HA 0.446 4.933 4.480 0.011 0.000 0.291 414 M C 0.248 176.465 176.300 -0.139 0.000 1.190 414 M CA -0.659 54.489 55.300 -0.254 0.000 0.960 414 M CB 1.022 33.438 32.600 -0.307 0.000 1.517 414 M HN 0.395 nan 8.290 nan 0.000 0.499 415 K N 0.838 121.163 120.400 -0.125 0.000 2.349 415 K HA 0.328 4.654 4.320 0.011 0.000 0.288 415 K C -0.353 176.242 176.600 -0.008 0.000 1.058 415 K CA -0.174 56.074 56.287 -0.065 0.000 0.953 415 K CB 0.388 32.839 32.500 -0.082 0.000 0.997 415 K HN 0.797 nan 8.250 nan 0.000 0.477 416 G N 3.946 112.794 108.800 0.080 0.000 2.434 416 G HA2 0.322 4.288 3.960 0.011 0.000 0.330 416 G HA3 0.322 4.288 3.960 0.011 0.000 0.330 416 G C -2.113 172.868 174.900 0.134 0.000 1.155 416 G CA -1.624 43.560 45.100 0.140 0.000 0.917 416 G HN 0.509 nan 8.290 nan 0.000 0.493 417 P HA 0.014 nan 4.420 nan 0.000 0.233 417 P C 0.869 178.238 177.300 0.115 0.000 1.167 417 P CA 0.655 63.824 63.100 0.114 0.000 0.770 417 P CB 0.403 32.176 31.700 0.121 0.000 0.837 418 N N -0.996 117.791 118.700 0.145 0.000 2.204 418 N HA 0.022 4.769 4.740 0.011 0.000 0.219 418 N C 0.432 176.023 175.510 0.135 0.000 1.151 418 N CA 0.035 53.157 53.050 0.120 0.000 0.867 418 N CB 0.151 38.719 38.487 0.135 0.000 1.043 418 N HN 0.047 nan 8.380 nan 0.000 0.516 419 D N 2.000 122.523 120.400 0.205 0.000 2.172 419 D HA -0.165 4.482 4.640 0.011 0.000 0.196 419 D C 1.822 178.352 176.300 0.382 0.000 0.999 419 D CA 0.982 55.217 54.000 0.391 0.000 0.856 419 D CB -0.049 40.946 40.800 0.326 0.000 0.934 419 D HN 0.266 nan 8.370 nan 0.000 0.453 420 A N 0.234 123.174 122.820 0.199 0.000 2.076 420 A HA -0.111 4.216 4.320 0.011 0.000 0.220 420 A C 2.214 179.880 177.584 0.136 0.000 1.160 420 A CA 0.851 52.981 52.037 0.155 0.000 0.653 420 A CB -0.502 18.546 19.000 0.080 0.000 0.801 420 A HN 0.275 nan 8.150 nan 0.000 0.455 421 L N -1.125 120.158 121.223 0.099 0.000 2.585 421 L HA 0.181 4.528 4.340 0.011 0.000 0.226 421 L C -0.343 176.518 176.870 -0.015 0.000 1.113 421 L CA -0.412 54.448 54.840 0.034 0.000 0.876 421 L CB -0.083 41.975 42.059 -0.001 0.000 1.072 421 L HN 0.182 nan 8.230 nan 0.000 0.468 422 L N 0.280 121.485 121.223 -0.030 0.000 2.360 422 L HA 0.480 4.826 4.340 0.011 0.000 0.271 422 L C 0.834 177.507 176.870 -0.329 0.000 1.057 422 L CA 0.052 54.708 54.840 -0.307 0.000 0.803 422 L CB 0.607 42.222 42.059 -0.740 0.000 1.207 422 L HN -0.006 nan 8.230 nan 0.000 0.445 423 R N 0.922 121.219 120.500 -0.338 0.000 2.390 423 R HA 0.519 4.866 4.340 0.011 0.000 0.291 423 R C -1.334 174.753 176.300 -0.355 0.000 1.070 423 R CA -0.313 55.677 56.100 -0.182 0.000 1.014 423 R CB -0.180 30.081 30.300 -0.065 0.000 1.007 423 R HN 0.638 nan 8.270 nan 0.000 0.466 424 W N 1.817 123.226 121.300 0.180 0.000 2.882 424 W HA 0.595 5.260 4.660 0.009 0.000 0.345 424 W C -1.523 175.079 176.519 0.139 0.000 1.125 424 W CA -1.751 55.717 57.345 0.205 0.000 1.167 424 W CB 1.411 30.986 29.460 0.192 0.000 1.431 424 W HN 0.665 nan 8.180 nan 0.000 0.543 425 P HA 0.161 nan 4.420 nan 0.000 0.274 425 P C -0.888 176.650 177.300 0.396 0.000 1.256 425 P CA -0.337 63.085 63.100 0.537 0.000 0.795 425 P CB 0.754 32.687 31.700 0.388 0.000 1.038 426 F N 1.749 121.941 119.950 0.404 0.000 2.578 426 F HA 0.105 4.638 4.527 0.011 0.000 0.376 426 F C 0.651 176.442 175.800 -0.016 0.000 1.085 426 F CA 0.414 58.444 58.000 0.049 0.000 1.260 426 F CB -0.032 39.144 39.000 0.293 0.000 1.095 426 F HN 0.320 nan 8.300 nan 0.000 0.573 427 N N 3.895 122.097 118.700 -0.829 0.000 2.620 427 N HA 0.111 4.857 4.740 0.011 0.000 0.277 427 N C -1.767 173.350 175.510 -0.655 0.000 1.726 427 N CA -0.336 52.369 53.050 -0.574 0.000 0.840 427 N CB 0.114 38.434 38.487 -0.278 0.000 1.379 427 N HN 0.475 nan 8.380 nan 0.000 0.506 428 Q N 0.341 119.552 119.800 -0.980 0.000 2.309 428 Q HA 0.285 4.631 4.340 0.011 0.000 0.264 428 Q C -0.455 175.316 176.000 -0.382 0.000 1.008 428 Q CA -0.572 54.863 55.803 -0.612 0.000 0.853 428 Q CB 2.238 30.595 28.738 -0.635 0.000 1.314 428 Q HN 0.283 nan 8.270 nan 0.000 0.448 429 K N 0.921 121.163 120.400 -0.265 0.000 2.401 429 K HA 0.300 4.626 4.320 0.011 0.000 0.278 429 K C -0.900 175.501 176.600 -0.331 0.000 1.018 429 K CA -0.150 55.986 56.287 -0.253 0.000 0.981 429 K CB 0.570 32.965 32.500 -0.176 0.000 0.933 429 K HN 0.314 nan 8.250 nan 0.000 0.477 430 V N 3.600 123.163 119.914 -0.584 0.000 2.487 430 V HA 0.266 4.392 4.120 0.011 0.000 0.298 430 V C -0.588 175.137 176.094 -0.614 0.000 1.028 430 V CA -0.816 61.062 62.300 -0.703 0.000 0.860 430 V CB 1.951 33.056 31.823 -1.198 0.000 0.991 430 V HN 0.880 nan 8.190 nan 0.000 0.427 431 T N 6.445 120.820 114.554 -0.299 0.000 2.797 431 T HA 0.689 5.046 4.350 0.011 0.000 0.279 431 T C -0.473 174.195 174.700 -0.053 0.000 0.991 431 T CA -0.311 61.699 62.100 -0.150 0.000 0.979 431 T CB 0.969 69.798 68.868 -0.065 0.000 0.943 431 T HN 0.351 nan 8.240 nan 0.000 0.444 432 L N 4.005 125.249 121.223 0.036 0.000 2.346 432 L HA 0.687 5.033 4.340 0.011 0.000 0.276 432 L C -0.325 176.699 176.870 0.257 0.000 1.006 432 L CA -0.731 54.163 54.840 0.090 0.000 0.817 432 L CB 1.577 43.633 42.059 -0.005 0.000 1.272 432 L HN 0.453 nan 8.230 nan 0.000 0.421 433 M N 4.262 123.987 119.600 0.207 0.000 2.501 433 M HA 0.441 4.928 4.480 0.011 0.000 0.293 433 M C -1.394 175.082 176.300 0.294 0.000 1.192 433 M CA -0.705 54.774 55.300 0.299 0.000 0.886 433 M CB 3.104 35.767 32.600 0.104 0.000 1.710 433 M HN 0.310 nan 8.290 nan 0.000 0.457 434 L N 3.884 125.347 121.223 0.400 0.000 2.337 434 L HA 0.530 4.877 4.340 0.011 0.000 0.269 434 L C -1.293 175.798 176.870 0.369 0.000 1.018 434 L CA -0.235 54.826 54.840 0.368 0.000 0.876 434 L CB 0.635 42.954 42.059 0.434 0.000 1.236 434 L HN 0.637 nan 8.230 nan 0.000 0.436 435 L N 3.072 124.423 121.223 0.214 0.000 2.490 435 L HA 0.149 4.495 4.340 0.011 0.000 0.274 435 L C 0.136 177.164 176.870 0.263 0.000 1.201 435 L CA -0.014 54.914 54.840 0.146 0.000 0.869 435 L CB 0.267 42.299 42.059 -0.045 0.000 1.123 435 L HN 0.628 nan 8.230 nan 0.000 0.484 436 D N 2.373 122.985 120.400 0.355 0.000 2.313 436 D HA 0.075 4.721 4.640 0.011 0.000 0.239 436 D C 0.365 176.602 176.300 -0.105 0.000 1.142 436 D CA -0.208 53.647 54.000 -0.243 0.000 0.847 436 D CB 0.954 41.482 40.800 -0.453 0.000 1.082 436 D HN 0.423 nan 8.370 nan 0.000 0.480 437 Q N 2.735 122.457 119.800 -0.131 0.000 2.362 437 Q HA 0.057 4.403 4.340 0.011 0.000 0.215 437 Q C -0.115 175.825 176.000 -0.099 0.000 0.944 437 Q CA 0.222 55.978 55.803 -0.078 0.000 0.964 437 Q CB 0.022 28.745 28.738 -0.024 0.000 0.998 437 Q HN 0.396 nan 8.270 nan 0.000 0.488 438 N N -0.285 118.332 118.700 -0.138 0.000 2.167 438 N HA 0.061 4.807 4.740 0.011 0.000 0.234 438 N C -0.704 174.715 175.510 -0.152 0.000 1.312 438 N CA -0.128 52.843 53.050 -0.132 0.000 0.861 438 N CB 0.666 39.067 38.487 -0.144 0.000 1.217 438 N HN 0.044 nan 8.380 nan 0.000 0.504 439 N N -0.033 118.569 118.700 -0.164 0.000 2.644 439 N HA -0.301 4.445 4.740 0.011 0.000 0.248 439 N C 1.224 176.551 175.510 -0.305 0.000 1.150 439 N CA 1.272 54.188 53.050 -0.222 0.000 0.727 439 N CB -0.538 37.893 38.487 -0.093 0.000 1.091 439 N HN 0.600 nan 8.380 nan 0.000 0.556 440 R N 0.262 120.576 120.500 -0.310 0.000 2.036 440 R HA 0.334 4.681 4.340 0.011 0.000 0.216 440 R C 1.314 177.443 176.300 -0.284 0.000 1.241 440 R CA 1.697 57.653 56.100 -0.240 0.000 0.964 440 R CB -0.995 29.199 30.300 -0.178 0.000 0.828 440 R HN 0.476 nan 8.270 nan 0.000 0.468 441 E N 2.395 122.435 120.200 -0.266 0.000 2.255 441 E HA 0.480 4.837 4.350 0.011 0.000 0.245 441 E C -0.943 175.610 176.600 -0.080 0.000 0.909 441 E CA -0.762 55.543 56.400 -0.159 0.000 0.747 441 E CB -0.123 29.555 29.700 -0.036 0.000 1.215 441 E HN 0.609 nan 8.360 nan 0.000 0.424 442 H N 0.086 119.184 119.070 0.047 0.000 2.679 442 H HA 0.327 4.889 4.556 0.011 0.000 0.369 442 H C 0.189 175.624 175.328 0.178 0.000 1.178 442 H CA -0.524 55.602 56.048 0.131 0.000 1.419 442 H CB 1.622 31.437 29.762 0.088 0.000 1.458 442 H HN 0.336 nan 8.280 nan 0.000 0.605 443 V N 4.190 124.330 119.914 0.376 0.000 2.348 443 V HA 0.218 4.344 4.120 0.011 0.000 0.270 443 V C 0.529 176.677 176.094 0.090 0.000 1.037 443 V CA -0.229 62.125 62.300 0.091 0.000 0.872 443 V CB 0.497 32.259 31.823 -0.102 0.000 1.002 443 V HN 0.504 nan 8.190 nan 0.000 0.464 444 I N 3.878 124.462 120.570 0.023 0.000 2.730 444 I HA 0.790 4.966 4.170 0.011 0.000 0.298 444 I C -1.568 174.576 176.117 0.045 0.000 1.089 444 I CA -0.249 61.114 61.300 0.104 0.000 1.041 444 I CB 2.457 40.524 38.000 0.112 0.000 1.235 444 I HN 0.647 nan 8.210 nan 0.000 0.423 445 D N 4.385 124.885 120.400 0.166 0.000 2.622 445 D HA 0.821 5.467 4.640 0.011 0.000 0.255 445 D C -1.773 174.605 176.300 0.132 0.000 1.246 445 D CA -0.077 54.008 54.000 0.142 0.000 0.795 445 D CB 2.454 43.374 40.800 0.199 0.000 1.369 445 D HN 0.877 nan 8.370 nan 0.000 0.425 446 A N 0.333 123.205 122.820 0.086 0.000 2.583 446 A HA 0.927 5.254 4.320 0.011 0.000 0.289 446 A C -1.698 175.931 177.584 0.074 0.000 1.151 446 A CA -0.584 51.433 52.037 -0.033 0.000 0.695 446 A CB 1.179 20.138 19.000 -0.068 0.000 1.290 446 A HN 0.872 nan 8.150 nan 0.000 0.419 447 F N -2.058 117.882 119.950 -0.017 0.000 2.799 447 F HA 0.762 5.295 4.527 0.010 0.000 0.316 447 F C -1.223 174.524 175.800 -0.089 0.000 1.155 447 F CA -1.054 56.925 58.000 -0.034 0.000 0.916 447 F CB 0.893 39.892 39.000 -0.001 0.000 1.294 447 F HN 0.600 nan 8.300 nan 0.000 0.447 448 R N 1.359 122.041 120.500 0.303 0.000 2.494 448 R HA 0.591 4.937 4.340 0.011 0.000 0.305 448 R C -2.785 173.537 176.300 0.036 0.000 0.959 448 R CA -1.808 54.346 56.100 0.091 0.000 0.864 448 R CB 1.867 32.153 30.300 -0.023 0.000 1.159 448 R HN 0.390 nan 8.270 nan 0.000 0.446 449 P HA -0.122 nan 4.420 nan 0.000 0.264 449 P C -0.662 176.352 177.300 -0.477 0.000 1.179 449 P CA 0.207 62.810 63.100 -0.828 0.000 0.763 449 P CB 0.456 31.463 31.700 -1.155 0.000 0.806 450 D N 2.566 122.745 120.400 -0.368 0.000 2.517 450 D HA 0.022 4.668 4.640 0.011 0.000 0.220 450 D C 1.002 177.340 176.300 0.063 0.000 1.158 450 D CA -0.102 53.875 54.000 -0.039 0.000 0.992 450 D CB -0.347 40.508 40.800 0.092 0.000 1.058 450 D HN -0.064 nan 8.370 nan 0.000 0.516 451 V N 2.759 122.674 119.914 0.002 0.000 2.592 451 V HA -0.341 3.785 4.120 0.011 0.000 0.262 451 V C 2.387 178.564 176.094 0.139 0.000 1.108 451 V CA 2.484 64.832 62.300 0.080 0.000 1.121 451 V CB -1.192 30.652 31.823 0.035 0.000 0.689 451 V HN 0.779 nan 8.190 nan 0.000 0.479 452 T N -4.330 110.295 114.554 0.118 0.000 3.065 452 T HA 0.089 4.446 4.350 0.011 0.000 0.252 452 T C 1.011 175.790 174.700 0.131 0.000 1.099 452 T CA 0.690 62.856 62.100 0.109 0.000 1.063 452 T CB 0.144 69.056 68.868 0.072 0.000 0.948 452 T HN 0.353 nan 8.240 nan 0.000 0.506 453 S N 1.728 117.543 115.700 0.191 0.000 2.576 453 S HA 0.272 4.748 4.470 0.011 0.000 0.276 453 S C 1.627 176.331 174.600 0.173 0.000 1.339 453 S CA -0.035 58.279 58.200 0.191 0.000 1.039 453 S CB 0.814 64.185 63.200 0.284 0.000 0.902 453 S HN 0.570 nan 8.310 nan 0.000 0.516 454 S N 3.081 118.825 115.700 0.075 0.000 2.481 454 S HA -0.038 4.439 4.470 0.011 0.000 0.231 454 S C 1.773 176.352 174.600 -0.036 0.000 0.996 454 S CA 0.916 59.132 58.200 0.028 0.000 0.942 454 S CB -0.414 62.780 63.200 -0.011 0.000 0.768 454 S HN 0.600 nan 8.310 nan 0.000 0.520 455 S N 1.102 116.732 115.700 -0.118 0.000 2.440 455 S HA 0.075 4.551 4.470 0.011 0.000 0.238 455 S C 0.455 174.698 174.600 -0.595 0.000 1.010 455 S CA 1.066 59.016 58.200 -0.416 0.000 0.972 455 S CB -0.414 62.406 63.200 -0.634 0.000 0.774 455 S HN 0.730 nan 8.310 nan 0.000 0.501 456 F N 0.714 120.768 119.950 0.172 0.000 2.698 456 F HA 0.363 4.897 4.527 0.011 0.000 0.304 456 F C 0.656 176.661 175.800 0.341 0.000 1.108 456 F CA -0.595 57.590 58.000 0.307 0.000 1.263 456 F CB 0.242 39.469 39.000 0.379 0.000 1.013 456 F HN -0.064 nan 8.300 nan 0.000 0.532 457 Q N 0.925 120.873 119.800 0.246 0.000 2.260 457 Q HA 0.243 4.590 4.340 0.011 0.000 0.238 457 Q C 0.338 176.246 176.000 -0.154 0.000 0.948 457 Q CA -0.733 55.156 55.803 0.142 0.000 0.895 457 Q CB 0.992 29.755 28.738 0.041 0.000 1.218 457 Q HN 0.272 nan 8.270 nan 0.000 0.470 458 R N 1.910 122.098 120.500 -0.520 0.000 2.504 458 R HA 0.033 4.379 4.340 0.011 0.000 0.291 458 R C -2.083 173.804 176.300 -0.689 0.000 0.974 458 R CA -0.835 54.432 56.100 -1.388 0.000 1.077 458 R CB -0.158 29.305 30.300 -1.396 0.000 0.926 458 R HN 0.252 nan 8.270 nan 0.000 0.407 459 P HA -0.074 nan 4.420 nan 0.000 0.266 459 P C -0.215 176.935 177.300 -0.249 0.000 1.195 459 P CA -0.134 62.776 63.100 -0.316 0.000 0.768 459 P CB 0.981 32.537 31.700 -0.240 0.000 0.838 460 V N 2.071 121.877 119.914 -0.180 0.000 3.212 460 V HA 0.056 4.183 4.120 0.011 0.000 0.244 460 V C 0.971 176.997 176.094 -0.112 0.000 1.151 460 V CA 1.134 63.352 62.300 -0.136 0.000 1.119 460 V CB -0.507 31.249 31.823 -0.112 0.000 0.838 460 V HN 0.504 nan 8.190 nan 0.000 0.470 461 N N 0.186 118.816 118.700 -0.117 0.000 2.752 461 N HA 0.125 4.871 4.740 0.011 0.000 0.316 461 N C 0.655 176.093 175.510 -0.119 0.000 1.343 461 N CA -0.129 52.857 53.050 -0.106 0.000 0.875 461 N CB 0.403 38.829 38.487 -0.102 0.000 1.120 461 N HN 0.013 nan 8.380 nan 0.000 0.562 462 D N -0.373 119.951 120.400 -0.127 0.000 2.183 462 D HA 0.108 4.754 4.640 0.011 0.000 0.205 462 D C -0.274 175.918 176.300 -0.180 0.000 0.962 462 D CA 1.319 55.231 54.000 -0.147 0.000 0.849 462 D CB 0.433 41.135 40.800 -0.162 0.000 0.978 462 D HN 0.292 nan 8.370 nan 0.000 0.488 463 M N -0.183 119.309 119.600 -0.179 0.000 2.531 463 M HA 0.307 4.793 4.480 0.011 0.000 0.286 463 M C -0.630 175.574 176.300 -0.160 0.000 1.232 463 M CA -0.978 54.207 55.300 -0.192 0.000 0.877 463 M CB 2.327 34.804 32.600 -0.206 0.000 1.726 463 M HN -0.299 nan 8.290 nan 0.000 0.463 464 N N 0.878 119.470 118.700 -0.181 0.000 2.418 464 N HA 0.488 5.235 4.740 0.011 0.000 0.283 464 N C -0.560 174.862 175.510 -0.148 0.000 1.267 464 N CA -0.406 52.541 53.050 -0.171 0.000 0.975 464 N CB 0.670 39.028 38.487 -0.215 0.000 1.167 464 N HN 0.487 nan 8.380 nan 0.000 0.581 465 I N 1.008 121.492 120.570 -0.144 0.000 2.648 465 I HA 0.062 4.239 4.170 0.011 0.000 0.284 465 I C 0.959 176.988 176.117 -0.146 0.000 1.153 465 I CA -0.495 60.731 61.300 -0.122 0.000 1.426 465 I CB -0.413 37.522 38.000 -0.108 0.000 1.381 465 I HN 0.405 nan 8.210 nan 0.000 0.571 466 A N 5.324 128.073 122.820 -0.118 0.000 2.388 466 A HA 0.434 4.760 4.320 0.011 0.000 0.257 466 A C 0.286 177.892 177.584 0.036 0.000 1.095 466 A CA -0.119 51.884 52.037 -0.057 0.000 0.791 466 A CB 0.539 19.498 19.000 -0.069 0.000 1.029 466 A HN 0.714 nan 8.150 nan 0.000 0.489 467 S N 0.487 116.323 115.700 0.227 0.000 2.547 467 S HA 0.805 5.281 4.470 0.011 0.000 0.281 467 S C 0.115 174.942 174.600 0.379 0.000 1.118 467 S CA 0.350 58.730 58.200 0.300 0.000 0.947 467 S CB 1.318 64.576 63.200 0.096 0.000 1.053 467 S HN 2.072 nan 8.310 nan 0.000 0.482 468 G N 1.799 110.730 108.800 0.218 0.000 2.623 468 G HA2 0.224 4.190 3.960 0.011 0.000 0.085 468 G HA3 0.224 4.190 3.960 0.011 0.000 0.085 468 G C -1.371 173.412 174.900 -0.194 0.000 1.116 468 G CA 0.129 45.201 45.100 -0.047 0.000 1.200 468 G HN 0.877 nan 8.290 nan 0.000 0.556 469 C N 3.192 122.284 119.300 -0.347 0.000 2.357 469 C HA 0.482 4.949 4.460 0.011 0.000 0.300 469 C C -0.763 174.028 174.990 -0.332 0.000 1.074 469 C CA -0.745 58.167 59.018 -0.176 0.000 1.566 469 C CB 1.026 28.872 27.740 0.177 0.000 1.791 469 C HN 0.551 nan 8.230 nan 0.000 0.415 470 P HA -0.086 nan 4.420 nan 0.000 0.220 470 P C 0.429 177.715 177.300 -0.022 0.000 1.148 470 P CA 1.271 64.327 63.100 -0.073 0.000 0.803 470 P CB 0.377 32.136 31.700 0.099 0.000 0.782 471 L N -1.516 119.648 121.223 -0.098 0.000 3.108 471 L HA 0.278 4.624 4.340 0.011 0.000 0.251 471 L C 1.608 178.288 176.870 -0.317 0.000 1.315 471 L CA -0.583 54.059 54.840 -0.331 0.000 1.048 471 L CB -0.546 41.278 42.059 -0.391 0.000 1.432 471 L HN -0.204 nan 8.230 nan 0.000 0.543 472 F N 0.765 120.585 119.950 -0.216 0.000 2.075 472 F HA -0.119 4.414 4.527 0.011 0.000 0.297 472 F C 0.979 176.721 175.800 -0.098 0.000 1.113 472 F CA 0.859 58.780 58.000 -0.131 0.000 1.218 472 F CB 0.270 39.224 39.000 -0.077 0.000 0.984 472 F HN 0.285 nan 8.300 nan 0.000 0.472 473 C N 0.906 120.214 119.300 0.015 0.000 2.701 473 C HA 0.484 4.950 4.460 0.011 0.000 0.336 473 C C -2.722 172.429 174.990 0.268 0.000 1.123 473 C CA -1.868 57.142 59.018 -0.013 0.000 1.326 473 C CB 1.113 28.847 27.740 -0.010 0.000 1.833 473 C HN 0.063 nan 8.230 nan 0.000 0.473 474 P HA 0.110 nan 4.420 nan 0.000 0.271 474 P C 0.852 178.164 177.300 0.021 0.000 1.233 474 P CA 0.208 63.394 63.100 0.142 0.000 0.764 474 P CB 0.798 32.533 31.700 0.058 0.000 0.825 475 V N 3.135 123.044 119.914 -0.009 0.000 2.313 475 V HA -0.356 3.770 4.120 0.011 0.000 0.253 475 V C 2.311 178.416 176.094 0.018 0.000 1.070 475 V CA 2.900 65.213 62.300 0.021 0.000 1.057 475 V CB -1.466 30.357 31.823 -0.000 0.000 0.653 475 V HN 0.684 nan 8.190 nan 0.000 0.450 476 S N -0.124 115.568 115.700 -0.012 0.000 2.368 476 S HA -0.326 4.150 4.470 0.011 0.000 0.225 476 S C 1.976 176.581 174.600 0.009 0.000 1.030 476 S CA 1.868 60.069 58.200 0.001 0.000 0.999 476 S CB -0.504 62.688 63.200 -0.014 0.000 0.844 476 S HN 0.648 nan 8.310 nan 0.000 0.459 477 K N 1.618 122.008 120.400 -0.018 0.000 2.034 477 K HA -0.225 4.101 4.320 0.011 0.000 0.214 477 K C 2.015 178.592 176.600 -0.039 0.000 1.051 477 K CA 1.921 58.183 56.287 -0.041 0.000 0.931 477 K CB -0.545 31.882 32.500 -0.122 0.000 0.715 477 K HN 0.763 nan 8.250 nan 0.000 0.446 478 M N -0.604 118.948 119.600 -0.081 0.000 2.843 478 M HA 0.120 4.606 4.480 0.011 0.000 0.226 478 M C 1.741 178.099 176.300 0.096 0.000 1.314 478 M CA 1.381 56.670 55.300 -0.018 0.000 1.352 478 M CB -1.213 31.381 32.600 -0.009 0.000 0.896 478 M HN 0.215 nan 8.290 nan 0.000 0.704 479 E N 0.215 120.519 120.200 0.172 0.000 3.022 479 E HA -0.373 3.983 4.350 0.011 0.000 0.210 479 E C 1.991 178.672 176.600 0.136 0.000 0.881 479 E CA 4.503 61.036 56.400 0.221 0.000 1.524 479 E CB -2.226 27.586 29.700 0.187 0.000 1.544 479 E HN 1.252 nan 8.360 nan 0.000 0.432 480 A N -0.803 122.075 122.820 0.096 0.000 2.262 480 A HA -0.125 4.202 4.320 0.011 0.000 0.280 480 A C 2.382 180.011 177.584 0.074 0.000 3.215 480 A CA 5.009 57.089 52.037 0.072 0.000 1.023 480 A CB -1.545 17.491 19.000 0.060 0.000 0.585 480 A HN 2.277 nan 8.150 nan 0.000 0.462 481 K N -3.521 116.927 120.400 0.080 0.000 2.938 481 K HA 0.418 4.745 4.320 0.011 0.000 0.266 481 K C 0.736 177.385 176.600 0.081 0.000 2.385 481 K CA 1.198 57.525 56.287 0.068 0.000 1.352 481 K CB -0.815 31.713 32.500 0.047 0.000 2.647 481 K HN 1.132 nan 8.250 nan 0.000 0.385 482 N N -0.195 118.552 118.700 0.077 0.000 1.147 482 N HA -0.204 4.542 4.740 0.011 0.000 0.110 482 N C 0.670 176.181 175.510 0.001 0.000 0.748 482 N CA 2.625 55.719 53.050 0.074 0.000 0.836 482 N CB -1.239 37.387 38.487 0.231 0.000 1.055 482 N HN 0.613 nan 8.380 nan 0.000 0.639 483 S N -2.844 112.802 115.700 -0.089 0.000 2.817 483 S HA 0.289 4.766 4.470 0.011 0.000 0.262 483 S C 0.493 174.975 174.600 -0.196 0.000 1.051 483 S CA -0.387 57.718 58.200 -0.158 0.000 1.185 483 S CB 0.201 63.269 63.200 -0.220 0.000 1.152 483 S HN 0.438 nan 8.310 nan 0.000 0.653 484 Y N 1.662 121.952 120.300 -0.018 0.000 2.242 484 Y HA 0.080 4.636 4.550 0.010 0.000 0.291 484 Y C 1.007 176.838 175.900 -0.116 0.000 1.137 484 Y CA 0.580 58.659 58.100 -0.035 0.000 1.181 484 Y CB 0.029 38.465 38.460 -0.040 0.000 0.989 484 Y HN 0.036 nan 8.280 nan 0.000 0.527 485 V N 1.522 121.433 119.914 -0.004 0.000 2.370 485 V HA 0.469 4.595 4.120 0.011 0.000 0.283 485 V C -0.306 175.760 176.094 -0.047 0.000 1.023 485 V CA -0.921 61.288 62.300 -0.151 0.000 0.857 485 V CB 1.497 33.184 31.823 -0.226 0.000 0.985 485 V HN 0.100 nan 8.190 nan 0.000 0.443 486 R N 2.783 123.261 120.500 -0.036 0.000 2.626 486 R HA 0.338 4.684 4.340 0.011 0.000 0.274 486 R C -0.888 175.420 176.300 0.012 0.000 1.031 486 R CA -0.576 55.527 56.100 0.005 0.000 0.898 486 R CB 1.535 31.848 30.300 0.021 0.000 1.222 486 R HN 0.792 nan 8.270 nan 0.000 0.455 487 D N 2.916 123.329 120.400 0.022 0.000 2.706 487 D HA -0.224 4.422 4.640 0.011 0.000 0.230 487 D C -0.624 175.688 176.300 0.019 0.000 1.184 487 D CA 1.921 55.936 54.000 0.024 0.000 0.628 487 D CB -0.646 40.171 40.800 0.029 0.000 1.019 487 D HN 0.854 nan 8.370 nan 0.000 0.415 488 D N -1.458 118.963 120.400 0.033 0.000 2.697 488 D HA -0.179 4.468 4.640 0.011 0.000 0.235 488 D C -0.551 175.768 176.300 0.032 0.000 1.167 488 D CA 1.440 55.480 54.000 0.067 0.000 0.656 488 D CB -0.735 40.105 40.800 0.067 0.000 1.025 488 D HN 0.675 nan 8.370 nan 0.000 0.419 489 A N -0.149 122.633 122.820 -0.063 0.000 2.612 489 A HA 0.769 5.095 4.320 0.011 0.000 0.293 489 A C -0.614 176.769 177.584 -0.336 0.000 1.075 489 A CA -0.445 51.473 52.037 -0.198 0.000 0.680 489 A CB 1.267 20.121 19.000 -0.243 0.000 1.279 489 A HN 0.700 nan 8.150 nan 0.000 0.411 490 I N -2.589 117.692 120.570 -0.481 0.000 2.994 490 I HA 0.907 5.083 4.170 0.011 0.000 0.306 490 I C -1.707 174.100 176.117 -0.517 0.000 1.195 490 I CA -1.016 60.045 61.300 -0.399 0.000 1.001 490 I CB 2.187 39.913 38.000 -0.455 0.000 1.244 490 I HN 0.420 nan 8.210 nan 0.000 0.437 491 F N 4.189 124.064 119.950 -0.125 0.000 2.520 491 F HA 0.643 5.176 4.527 0.010 0.000 0.322 491 F C -0.305 175.461 175.800 -0.056 0.000 1.103 491 F CA -0.796 57.142 58.000 -0.102 0.000 0.926 491 F CB 1.962 40.914 39.000 -0.080 0.000 1.154 491 F HN 0.168 nan 8.300 nan 0.000 0.453 492 I N 2.960 123.606 120.570 0.125 0.000 2.406 492 I HA 0.355 4.531 4.170 0.011 0.000 0.290 492 I C -0.452 175.764 176.117 0.165 0.000 0.999 492 I CA -0.845 60.547 61.300 0.153 0.000 1.124 492 I CB 1.785 39.914 38.000 0.215 0.000 1.289 492 I HN 0.579 nan 8.210 nan 0.000 0.441 493 K N 4.657 125.124 120.400 0.112 0.000 2.270 493 K HA 0.829 5.155 4.320 0.011 0.000 0.255 493 K C -1.177 175.471 176.600 0.079 0.000 0.936 493 K CA -0.488 55.833 56.287 0.057 0.000 0.809 493 K CB 2.212 34.705 32.500 -0.013 0.000 1.131 493 K HN 0.762 nan 8.250 nan 0.000 0.427 494 A N 5.025 127.889 122.820 0.073 0.000 2.356 494 A HA 0.650 4.976 4.320 0.011 0.000 0.310 494 A C -1.047 176.576 177.584 0.064 0.000 1.075 494 A CA -0.813 51.285 52.037 0.101 0.000 0.746 494 A CB 0.623 19.754 19.000 0.218 0.000 1.221 494 A HN 0.730 nan 8.150 nan 0.000 0.443 495 I N 2.873 123.478 120.570 0.060 0.000 2.439 495 I HA 0.297 4.474 4.170 0.011 0.000 0.285 495 I C -0.829 175.317 176.117 0.049 0.000 1.021 495 I CA -0.811 60.524 61.300 0.058 0.000 1.091 495 I CB 2.039 40.050 38.000 0.018 0.000 1.242 495 I HN 0.314 nan 8.210 nan 0.000 0.439 496 V N 5.223 125.219 119.914 0.137 0.000 2.383 496 V HA 0.136 4.262 4.120 0.011 0.000 0.275 496 V C 0.331 176.458 176.094 0.054 0.000 1.036 496 V CA -0.523 61.839 62.300 0.102 0.000 0.889 496 V CB 1.389 33.373 31.823 0.268 0.000 0.985 496 V HN 0.678 nan 8.190 nan 0.000 0.459 497 D N 4.136 124.517 120.400 -0.031 0.000 2.425 497 D HA 0.076 4.723 4.640 0.011 0.000 0.247 497 D C 0.659 176.947 176.300 -0.021 0.000 1.147 497 D CA 0.008 53.987 54.000 -0.035 0.000 0.879 497 D CB 1.332 42.084 40.800 -0.080 0.000 1.179 497 D HN 0.489 nan 8.370 nan 0.000 0.456 498 L N 2.904 124.133 121.223 0.010 0.000 2.607 498 L HA 0.054 4.400 4.340 0.011 0.000 0.228 498 L C 1.000 177.870 176.870 0.001 0.000 1.123 498 L CA -0.066 54.791 54.840 0.027 0.000 0.890 498 L CB -0.066 42.031 42.059 0.062 0.000 1.103 498 L HN 0.298 nan 8.230 nan 0.000 0.468 499 T N 0.945 115.484 114.554 -0.026 0.000 2.866 499 T HA 0.205 4.561 4.350 0.011 0.000 0.293 499 T C 1.255 175.932 174.700 -0.039 0.000 1.005 499 T CA 1.274 63.355 62.100 -0.031 0.000 1.162 499 T CB 0.820 69.662 68.868 -0.044 0.000 0.968 499 T HN 0.648 nan 8.240 nan 0.000 0.530 500 G N 2.562 111.348 108.800 -0.023 0.000 2.258 500 G HA2 -0.203 3.763 3.960 0.011 0.000 0.233 500 G HA3 -0.203 3.763 3.960 0.011 0.000 0.233 500 G C 0.128 175.026 174.900 -0.005 0.000 1.006 500 G CA -0.074 45.013 45.100 -0.023 0.000 0.620 500 G HN 0.646 nan 8.290 nan 0.000 0.511 501 L N 0.000 121.230 121.223 0.012 0.000 2.949 501 L HA 0.000 4.346 4.340 0.011 0.000 0.249 501 L CA 0.000 54.864 54.840 0.040 0.000 0.813 501 L CB 0.000 42.110 42.059 0.085 0.000 0.961 501 L HN 0.000 nan 8.230 nan 0.000 0.502