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 2a72_1_A DATA FIRST_RESID 318 DATA SEQUENCE SMKEPSQQRV KRWGFGMDEA LKDPVGREQF LKFLESEFSS ENLRFWLAVE DATA SEQUENCE DLKKRPIKEV PSRVQEIWQE FLAPGAPSAI NLDSKSYDKT THNVKEPGRY DATA SEQUENCE TFEDAQEHIY KLMKSDSYPR FIRSSAYQEL LQA 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 318 S HA 0.000 nan 4.470 nan 0.000 0.327 318 S C 0.000 174.612 174.600 0.021 0.000 1.055 318 S CA 0.000 58.211 58.200 0.018 0.000 1.107 318 S CB 0.000 63.210 63.200 0.017 0.000 0.593 319 M N 2.521 122.136 119.600 0.026 0.000 2.252 319 M HA 0.329 4.808 4.480 -0.001 0.000 0.333 319 M C 0.631 176.949 176.300 0.030 0.000 1.111 319 M CA 0.430 55.749 55.300 0.031 0.000 1.140 319 M CB 0.037 32.661 32.600 0.040 0.000 1.538 319 M HN 0.758 nan 8.290 nan 0.000 0.448 320 K N 1.655 122.073 120.400 0.030 0.000 2.109 320 K HA 0.649 4.969 4.320 -0.001 0.000 0.243 320 K C 0.109 176.729 176.600 0.033 0.000 1.006 320 K CA -0.097 56.206 56.287 0.026 0.000 0.917 320 K CB -0.011 32.500 32.500 0.019 0.000 1.081 320 K HN 0.770 nan 8.250 nan 0.000 0.468 321 E N 2.102 122.318 120.200 0.026 0.000 2.384 321 E HA 0.375 4.725 4.350 -0.001 0.000 0.266 321 E C -1.996 174.618 176.600 0.023 0.000 1.012 321 E CA -1.595 54.822 56.400 0.029 0.000 0.901 321 E CB -0.865 28.845 29.700 0.016 0.000 0.967 321 E HN 0.585 nan 8.360 nan 0.000 0.435 322 P HA 0.079 nan 4.420 nan 0.000 0.262 322 P C 0.084 177.350 177.300 -0.057 0.000 1.182 322 P CA 0.127 63.231 63.100 0.007 0.000 0.761 322 P CB 0.624 32.336 31.700 0.021 0.000 0.795 323 S N 1.838 117.498 115.700 -0.067 0.000 2.580 323 S HA -0.034 4.436 4.470 -0.001 0.000 0.266 323 S C 1.357 175.874 174.600 -0.137 0.000 1.354 323 S CA -0.274 57.877 58.200 -0.081 0.000 1.008 323 S CB 0.633 63.794 63.200 -0.066 0.000 0.898 323 S HN 0.608 nan 8.310 nan 0.000 0.555 324 Q N 0.162 119.894 119.800 -0.114 0.000 2.135 324 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 324 Q C 2.435 178.339 176.000 -0.159 0.000 0.981 324 Q CA 1.967 57.690 55.803 -0.134 0.000 0.856 324 Q CB -0.457 28.228 28.738 -0.088 0.000 0.902 324 Q HN 0.852 nan 8.270 nan 0.000 0.425 325 Q N 0.421 120.146 119.800 -0.125 0.000 2.096 325 Q HA -0.217 4.122 4.340 -0.001 0.000 0.204 325 Q C 2.048 177.941 176.000 -0.178 0.000 0.982 325 Q CA 2.039 57.771 55.803 -0.118 0.000 0.850 325 Q CB -0.323 28.363 28.738 -0.086 0.000 0.901 325 Q HN 0.599 nan 8.270 nan 0.000 0.422 326 R N -0.974 119.394 120.500 -0.219 0.000 2.066 326 R HA -0.081 4.259 4.340 -0.001 0.000 0.232 326 R C 2.333 178.180 176.300 -0.755 0.000 1.131 326 R CA 1.755 57.675 56.100 -0.301 0.000 0.955 326 R CB -0.463 29.726 30.300 -0.186 0.000 0.851 326 R HN 0.414 nan 8.270 nan 0.000 0.432 327 V N 1.389 120.786 119.914 -0.862 0.000 2.343 327 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 327 V C 2.164 177.832 176.094 -0.711 0.000 1.051 327 V CA 1.960 63.498 62.300 -1.269 0.000 1.036 327 V CB -0.442 30.938 31.823 -0.739 0.000 0.654 327 V HN 0.362 nan 8.190 nan 0.000 0.451 328 K N -0.179 120.012 120.400 -0.349 0.000 2.074 328 K HA -0.246 4.073 4.320 -0.001 0.000 0.209 328 K C 2.379 179.027 176.600 0.079 0.000 1.048 328 K CA 1.825 58.054 56.287 -0.097 0.000 0.926 328 K CB -0.286 32.212 32.500 -0.003 0.000 0.713 328 K HN 0.262 nan 8.250 nan 0.000 0.444 329 R N -0.042 120.451 120.500 -0.012 0.000 2.105 329 R HA -0.159 4.181 4.340 -0.001 0.000 0.239 329 R C 1.639 178.132 176.300 0.322 0.000 1.135 329 R CA 1.575 57.762 56.100 0.144 0.000 0.967 329 R CB -0.082 30.214 30.300 -0.008 0.000 0.861 329 R HN 0.308 nan 8.270 nan 0.000 0.442 330 W N -0.670 120.678 121.300 0.079 0.000 2.468 330 W HA 0.076 4.736 4.660 -0.000 0.000 0.262 330 W C 1.829 178.329 176.519 -0.031 0.000 1.241 330 W CA 0.914 58.260 57.345 0.000 0.000 1.232 330 W CB -1.051 28.378 29.460 -0.052 0.000 1.124 330 W HN 0.245 nan 8.180 nan 0.000 0.597 331 G N -1.318 107.594 108.800 0.186 0.000 2.920 331 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.208 331 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.208 331 G C 0.709 175.528 174.900 -0.134 0.000 1.159 331 G CA -0.147 44.937 45.100 -0.027 0.000 0.784 331 G HN 0.107 nan 8.290 nan 0.000 0.535 332 F N 1.152 121.098 119.950 -0.006 0.000 2.664 332 F HA 0.444 4.970 4.527 -0.001 0.000 0.301 332 F C 1.295 177.083 175.800 -0.019 0.000 1.126 332 F CA 0.372 58.364 58.000 -0.013 0.000 1.373 332 F CB 0.593 39.590 39.000 -0.005 0.000 1.042 332 F HN 0.216 nan 8.300 nan 0.000 0.535 333 G N -0.361 108.485 108.800 0.077 0.000 2.326 333 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.478 333 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.478 333 G C 0.214 175.091 174.900 -0.038 0.000 1.551 333 G CA -0.537 44.572 45.100 0.015 0.000 0.946 333 G HN 0.063 nan 8.290 nan 0.000 0.671 334 M N 0.432 119.973 119.600 -0.098 0.000 2.202 334 M HA -0.062 4.418 4.480 -0.001 0.000 0.262 334 M C 1.852 178.075 176.300 -0.128 0.000 1.063 334 M CA 2.426 57.621 55.300 -0.176 0.000 1.097 334 M CB -0.179 32.315 32.600 -0.177 0.000 1.382 334 M HN 0.601 nan 8.290 nan 0.000 0.413 335 D N 0.373 120.735 120.400 -0.063 0.000 2.149 335 D HA -0.172 4.467 4.640 -0.001 0.000 0.198 335 D C 1.944 178.245 176.300 0.002 0.000 0.990 335 D CA 1.157 55.143 54.000 -0.023 0.000 0.839 335 D CB -0.330 40.479 40.800 0.015 0.000 0.948 335 D HN 0.428 nan 8.370 nan 0.000 0.460 336 E N 0.609 120.824 120.200 0.026 0.000 2.077 336 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 336 E C 2.081 178.713 176.600 0.054 0.000 0.989 336 E CA 0.854 57.303 56.400 0.080 0.000 0.800 336 E CB -0.277 29.517 29.700 0.156 0.000 0.746 336 E HN 0.246 nan 8.360 nan 0.000 0.452 337 A N 0.857 123.645 122.820 -0.053 0.000 1.929 337 A HA -0.064 4.256 4.320 -0.001 0.000 0.216 337 A C 2.348 179.783 177.584 -0.249 0.000 1.176 337 A CA 0.808 52.682 52.037 -0.272 0.000 0.628 337 A CB -0.511 18.268 19.000 -0.369 0.000 0.816 337 A HN 0.161 nan 8.150 nan 0.000 0.444 338 L N -0.175 120.981 121.223 -0.112 0.000 2.179 338 L HA -0.129 4.211 4.340 -0.001 0.000 0.208 338 L C 2.570 179.449 176.870 0.015 0.000 1.096 338 L CA 1.606 56.430 54.840 -0.028 0.000 0.779 338 L CB -0.298 41.735 42.059 -0.043 0.000 0.922 338 L HN 0.575 nan 8.230 nan 0.000 0.443 339 K N -0.855 119.557 120.400 0.019 0.000 2.366 339 K HA -0.071 4.248 4.320 -0.001 0.000 0.198 339 K C 0.440 177.059 176.600 0.033 0.000 1.044 339 K CA 0.442 56.757 56.287 0.046 0.000 0.973 339 K CB -0.043 32.491 32.500 0.056 0.000 0.767 339 K HN 0.024 nan 8.250 nan 0.000 0.475 340 D N 2.664 123.064 120.400 0.001 0.000 2.316 340 D HA 0.101 4.740 4.640 -0.001 0.000 0.245 340 D C -1.596 174.672 176.300 -0.054 0.000 1.171 340 D CA -2.560 51.452 54.000 0.021 0.000 0.856 340 D CB 1.774 42.649 40.800 0.126 0.000 1.090 340 D HN -0.020 nan 8.370 nan 0.000 0.476 341 P HA -0.111 nan 4.420 nan 0.000 0.221 341 P C 1.455 178.732 177.300 -0.038 0.000 1.150 341 P CA 0.366 63.460 63.100 -0.011 0.000 0.800 341 P CB 0.576 32.288 31.700 0.020 0.000 0.787 342 V N 0.451 120.356 119.914 -0.015 0.000 2.488 342 V HA -0.063 4.057 4.120 -0.001 0.000 0.246 342 V C 2.870 178.777 176.094 -0.313 0.000 1.046 342 V CA 2.213 64.507 62.300 -0.010 0.000 1.053 342 V CB -1.783 30.151 31.823 0.185 0.000 0.679 342 V HN 0.145 nan 8.190 nan 0.000 0.458 343 G N -0.120 108.238 108.800 -0.736 0.000 2.421 343 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.216 343 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.216 343 G C 1.712 176.201 174.900 -0.685 0.000 1.171 343 G CA 0.991 45.106 45.100 -1.642 0.000 0.775 343 G HN 0.413 nan 8.290 nan 0.000 0.543 344 R N 0.478 120.780 120.500 -0.331 0.000 2.091 344 R HA -0.078 4.262 4.340 -0.001 0.000 0.238 344 R C 2.481 178.754 176.300 -0.046 0.000 1.136 344 R CA 1.752 57.803 56.100 -0.081 0.000 0.959 344 R CB -0.297 29.990 30.300 -0.022 0.000 0.856 344 R HN 0.481 nan 8.270 nan 0.000 0.437 345 E N -0.270 119.884 120.200 -0.077 0.000 2.058 345 E HA -0.221 4.129 4.350 -0.001 0.000 0.194 345 E C 2.224 178.818 176.600 -0.010 0.000 0.997 345 E CA 1.150 57.531 56.400 -0.032 0.000 0.801 345 E CB 0.044 29.733 29.700 -0.018 0.000 0.746 345 E HN 0.350 nan 8.360 nan 0.000 0.450 346 Q N -0.157 119.613 119.800 -0.050 0.000 2.079 346 Q HA -0.147 4.193 4.340 -0.001 0.000 0.200 346 Q C 2.059 178.144 176.000 0.143 0.000 0.974 346 Q CA 0.869 56.691 55.803 0.031 0.000 0.840 346 Q CB -0.418 28.323 28.738 0.004 0.000 0.898 346 Q HN 0.270 nan 8.270 nan 0.000 0.430 347 F N 1.490 121.381 119.950 -0.097 0.000 2.075 347 F HA -0.197 4.330 4.527 -0.001 0.000 0.297 347 F C 2.050 177.893 175.800 0.071 0.000 1.113 347 F CA 0.907 58.896 58.000 -0.018 0.000 1.218 347 F CB -0.755 38.173 39.000 -0.119 0.000 0.984 347 F HN 0.097 nan 8.300 nan 0.000 0.472 348 L N 1.005 122.219 121.223 -0.015 0.000 2.046 348 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 348 L C 2.501 179.345 176.870 -0.043 0.000 1.077 348 L CA 2.168 56.938 54.840 -0.116 0.000 0.747 348 L CB -1.128 40.880 42.059 -0.084 0.000 0.896 348 L HN 0.204 nan 8.230 nan 0.000 0.432 349 K N -1.345 119.069 120.400 0.023 0.000 2.032 349 K HA -0.274 4.045 4.320 -0.001 0.000 0.209 349 K C 2.221 178.838 176.600 0.028 0.000 1.048 349 K CA 1.977 58.275 56.287 0.018 0.000 0.927 349 K CB -0.492 32.039 32.500 0.053 0.000 0.712 349 K HN 0.335 nan 8.250 nan 0.000 0.441 350 F N 1.630 121.583 119.950 0.004 0.000 2.095 350 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 350 F C 1.591 177.382 175.800 -0.015 0.000 1.104 350 F CA 1.527 59.541 58.000 0.024 0.000 1.232 350 F CB -0.285 38.776 39.000 0.100 0.000 0.987 350 F HN -0.023 nan 8.300 nan 0.000 0.475 351 L N 0.071 121.147 121.223 -0.245 0.000 2.141 351 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 351 L C 2.382 179.039 176.870 -0.354 0.000 1.094 351 L CA 1.472 56.091 54.840 -0.368 0.000 0.763 351 L CB -0.801 41.138 42.059 -0.200 0.000 0.908 351 L HN 0.200 nan 8.230 nan 0.000 0.437 352 E N 0.015 120.041 120.200 -0.288 0.000 2.106 352 E HA -0.181 4.168 4.350 -0.001 0.000 0.192 352 E C 2.323 178.627 176.600 -0.495 0.000 0.984 352 E CA 1.463 57.665 56.400 -0.331 0.000 0.806 352 E CB -0.067 29.496 29.700 -0.228 0.000 0.750 352 E HN 0.540 nan 8.360 nan 0.000 0.458 353 S N 0.934 116.391 115.700 -0.405 0.000 2.419 353 S HA -0.133 4.336 4.470 -0.001 0.000 0.233 353 S C 1.455 175.825 174.600 -0.382 0.000 1.016 353 S CA 0.886 58.862 58.200 -0.373 0.000 0.974 353 S CB -0.097 62.977 63.200 -0.210 0.000 0.786 353 S HN 0.220 nan 8.310 nan 0.000 0.492 354 E N 0.086 120.043 120.200 -0.406 0.000 2.499 354 E HA 0.281 4.631 4.350 -0.001 0.000 0.199 354 E C -0.755 175.858 176.600 0.023 0.000 1.016 354 E CA -0.475 55.821 56.400 -0.173 0.000 0.933 354 E CB -0.115 29.402 29.700 -0.306 0.000 1.050 354 E HN 0.512 nan 8.360 nan 0.000 0.462 355 F N 1.202 121.069 119.950 -0.138 0.000 3.093 355 F HA -0.245 4.282 4.527 -0.001 0.000 0.287 355 F C 0.758 176.508 175.800 -0.084 0.000 0.882 355 F CA 1.039 58.983 58.000 -0.092 0.000 1.063 355 F CB -2.289 36.670 39.000 -0.068 0.000 1.097 355 F HN 0.070 nan 8.300 nan 0.000 0.604 356 S N -2.269 113.410 115.700 -0.036 0.000 2.751 356 S HA 0.358 4.827 4.470 -0.001 0.000 0.247 356 S C 0.920 175.492 174.600 -0.048 0.000 1.103 356 S CA 0.146 58.335 58.200 -0.019 0.000 1.090 356 S CB 0.447 63.636 63.200 -0.020 0.000 0.928 356 S HN 0.378 nan 8.310 nan 0.000 0.502 357 S N 1.062 116.731 115.700 -0.052 0.000 2.556 357 S HA 0.017 4.487 4.470 -0.001 0.000 0.216 357 S C 1.702 176.315 174.600 0.021 0.000 0.970 357 S CA 0.130 58.292 58.200 -0.064 0.000 0.912 357 S CB -0.294 62.851 63.200 -0.092 0.000 0.790 357 S HN 0.634 nan 8.310 nan 0.000 0.504 358 E N 2.801 123.048 120.200 0.079 0.000 2.085 358 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 358 E C 1.099 177.793 176.600 0.157 0.000 0.994 358 E CA 1.276 57.796 56.400 0.200 0.000 0.801 358 E CB -0.879 28.935 29.700 0.191 0.000 0.743 358 E HN 0.446 nan 8.360 nan 0.000 0.453 359 N N 0.994 119.736 118.700 0.070 0.000 2.084 359 N HA -0.118 4.621 4.740 -0.001 0.000 0.190 359 N C 1.876 177.442 175.510 0.093 0.000 1.030 359 N CA 1.011 54.100 53.050 0.065 0.000 0.849 359 N CB -0.511 37.997 38.487 0.034 0.000 1.012 359 N HN 0.165 nan 8.380 nan 0.000 0.423 360 L N 1.433 122.654 121.223 -0.003 0.000 2.093 360 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 360 L C 2.028 178.938 176.870 0.066 0.000 1.085 360 L CA 1.458 56.280 54.840 -0.029 0.000 0.755 360 L CB -0.304 41.581 42.059 -0.290 0.000 0.904 360 L HN 0.053 nan 8.230 nan 0.000 0.435 361 R N -1.554 118.983 120.500 0.061 0.000 2.096 361 R HA -0.197 4.143 4.340 -0.001 0.000 0.235 361 R C 2.250 178.493 176.300 -0.095 0.000 1.127 361 R CA 1.757 57.927 56.100 0.118 0.000 0.968 361 R CB -0.689 29.794 30.300 0.305 0.000 0.861 361 R HN 0.387 nan 8.270 nan 0.000 0.440 362 F N 0.201 119.770 119.950 -0.634 0.000 2.102 362 F HA -0.230 4.297 4.527 -0.000 0.000 0.298 362 F C 2.148 177.707 175.800 -0.402 0.000 1.105 362 F CA 1.310 58.639 58.000 -1.119 0.000 1.239 362 F CB -0.564 37.891 39.000 -0.908 0.000 0.991 362 F HN 0.035 nan 8.300 nan 0.000 0.474 363 W N 1.149 122.269 121.300 -0.300 0.000 2.335 363 W HA -0.237 4.423 4.660 0.000 0.000 0.311 363 W C 2.019 178.371 176.519 -0.280 0.000 1.213 363 W CA 2.520 59.699 57.345 -0.277 0.000 1.274 363 W CB -0.430 28.981 29.460 -0.081 0.000 1.148 363 W HN 0.077 nan 8.180 nan 0.000 0.498 364 L N 0.125 121.359 121.223 0.018 0.000 2.093 364 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 364 L C 2.710 179.440 176.870 -0.232 0.000 1.085 364 L CA 1.226 56.020 54.840 -0.076 0.000 0.755 364 L CB -1.384 40.723 42.059 0.079 0.000 0.904 364 L HN 0.071 nan 8.230 nan 0.000 0.435 365 A N -0.285 122.389 122.820 -0.244 0.000 1.933 365 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 365 A C 2.316 179.699 177.584 -0.334 0.000 1.175 365 A CA 1.733 53.647 52.037 -0.205 0.000 0.628 365 A CB -0.722 18.220 19.000 -0.096 0.000 0.814 365 A HN 0.205 nan 8.150 nan 0.000 0.444 366 V N 0.105 119.676 119.914 -0.572 0.000 2.453 366 V HA -0.154 3.965 4.120 -0.001 0.000 0.247 366 V C 2.473 178.274 176.094 -0.488 0.000 1.048 366 V CA 1.793 63.756 62.300 -0.561 0.000 1.049 366 V CB -0.640 30.726 31.823 -0.761 0.000 0.672 366 V HN 0.490 nan 8.190 nan 0.000 0.457 367 E N 0.309 120.140 120.200 -0.614 0.000 2.077 367 E HA -0.274 4.076 4.350 -0.001 0.000 0.193 367 E C 1.964 178.385 176.600 -0.298 0.000 0.989 367 E CA 1.834 57.918 56.400 -0.527 0.000 0.800 367 E CB -0.365 28.926 29.700 -0.681 0.000 0.746 367 E HN 0.762 nan 8.360 nan 0.000 0.452 368 D N 0.299 120.554 120.400 -0.241 0.000 2.123 368 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 368 D C 2.094 178.318 176.300 -0.126 0.000 0.992 368 D CA 0.768 54.681 54.000 -0.145 0.000 0.833 368 D CB -0.073 40.664 40.800 -0.104 0.000 0.954 368 D HN 0.036 nan 8.370 nan 0.000 0.455 369 L N 1.046 122.181 121.223 -0.147 0.000 2.043 369 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 369 L C 1.848 178.653 176.870 -0.109 0.000 1.075 369 L CA 1.884 56.654 54.840 -0.116 0.000 0.752 369 L CB -0.479 41.502 42.059 -0.130 0.000 0.891 369 L HN -0.021 nan 8.230 nan 0.000 0.432 370 K N -0.652 119.664 120.400 -0.141 0.000 2.360 370 K HA -0.130 4.189 4.320 -0.001 0.000 0.201 370 K C 1.706 178.252 176.600 -0.089 0.000 1.046 370 K CA 1.175 57.391 56.287 -0.118 0.000 0.945 370 K CB -0.053 32.360 32.500 -0.144 0.000 0.750 370 K HN 0.439 nan 8.250 nan 0.000 0.464 371 K N 0.066 120.414 120.400 -0.087 0.000 2.379 371 K HA 0.084 4.404 4.320 -0.001 0.000 0.194 371 K C 0.508 177.078 176.600 -0.049 0.000 1.031 371 K CA -0.061 56.188 56.287 -0.063 0.000 1.037 371 K CB 0.351 32.815 32.500 -0.061 0.000 0.824 371 K HN -0.058 nan 8.250 nan 0.000 0.516 372 R N 1.976 122.446 120.500 -0.051 0.000 2.679 372 R HA 0.179 4.518 4.340 -0.001 0.000 0.269 372 R C -2.365 173.916 176.300 -0.031 0.000 1.076 372 R CA -1.997 54.080 56.100 -0.037 0.000 1.160 372 R CB -0.613 29.666 30.300 -0.035 0.000 1.054 372 R HN -0.029 nan 8.270 nan 0.000 0.507 373 P HA 0.043 nan 4.420 nan 0.000 0.269 373 P C 0.954 178.241 177.300 -0.022 0.000 1.209 373 P CA -0.285 62.803 63.100 -0.021 0.000 0.776 373 P CB 0.469 32.160 31.700 -0.016 0.000 0.876 374 I N 2.702 123.259 120.570 -0.022 0.000 2.208 374 I HA -0.275 3.894 4.170 -0.001 0.000 0.245 374 I C 2.087 178.193 176.117 -0.019 0.000 1.097 374 I CA 1.810 63.096 61.300 -0.023 0.000 1.363 374 I CB -0.262 37.724 38.000 -0.023 0.000 1.051 374 I HN 0.076 nan 8.210 nan 0.000 0.413 375 K N -0.397 119.993 120.400 -0.016 0.000 2.211 375 K HA -0.204 4.115 4.320 -0.001 0.000 0.204 375 K C 2.010 178.603 176.600 -0.011 0.000 1.047 375 K CA 1.490 57.770 56.287 -0.013 0.000 0.935 375 K CB -0.637 31.857 32.500 -0.010 0.000 0.728 375 K HN 0.620 nan 8.250 nan 0.000 0.452 376 E N -0.086 120.107 120.200 -0.012 0.000 2.435 376 E HA -0.037 4.312 4.350 -0.001 0.000 0.195 376 E C 1.715 178.310 176.600 -0.010 0.000 1.029 376 E CA 0.254 56.648 56.400 -0.009 0.000 0.865 376 E CB 0.145 29.839 29.700 -0.010 0.000 0.833 376 E HN 0.171 nan 8.360 nan 0.000 0.510 377 V N 1.679 121.584 119.914 -0.015 0.000 2.295 377 V HA -0.189 3.930 4.120 -0.001 0.000 0.246 377 V C -0.864 175.224 176.094 -0.010 0.000 1.049 377 V CA 1.964 64.253 62.300 -0.017 0.000 1.024 377 V CB -1.198 30.609 31.823 -0.026 0.000 0.648 377 V HN 0.273 nan 8.190 nan 0.000 0.447 378 P HA -0.159 nan 4.420 nan 0.000 0.214 378 P C 2.150 179.453 177.300 0.006 0.000 1.163 378 P CA 2.321 65.416 63.100 -0.008 0.000 0.883 378 P CB -0.240 31.453 31.700 -0.011 0.000 0.788 379 S N -1.084 114.621 115.700 0.008 0.000 2.368 379 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 379 S C 2.091 176.710 174.600 0.032 0.000 1.030 379 S CA 0.953 59.165 58.200 0.020 0.000 0.999 379 S CB -1.183 62.025 63.200 0.014 0.000 0.844 379 S HN -0.087 nan 8.310 nan 0.000 0.459 380 R N 0.693 121.206 120.500 0.023 0.000 2.075 380 R HA 0.123 4.463 4.340 -0.001 0.000 0.232 380 R C 2.598 178.930 176.300 0.053 0.000 1.126 380 R CA 1.108 57.226 56.100 0.030 0.000 0.963 380 R CB -1.872 28.433 30.300 0.007 0.000 0.858 380 R HN 0.529 nan 8.270 nan 0.000 0.435 381 V N 1.399 121.338 119.914 0.043 0.000 2.282 381 V HA -0.304 3.815 4.120 -0.001 0.000 0.249 381 V C 2.694 178.866 176.094 0.131 0.000 1.057 381 V CA 1.938 64.279 62.300 0.067 0.000 1.032 381 V CB -0.530 31.308 31.823 0.025 0.000 0.645 381 V HN 0.409 nan 8.190 nan 0.000 0.447 382 Q N -0.350 119.512 119.800 0.103 0.000 2.124 382 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 382 Q C 2.210 178.329 176.000 0.199 0.000 0.977 382 Q CA 1.579 57.472 55.803 0.149 0.000 0.850 382 Q CB -0.328 28.462 28.738 0.087 0.000 0.901 382 Q HN 0.737 nan 8.270 nan 0.000 0.429 383 E N 0.203 120.486 120.200 0.137 0.000 2.072 383 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 383 E C 2.088 178.785 176.600 0.162 0.000 0.985 383 E CA 0.699 57.170 56.400 0.118 0.000 0.801 383 E CB -0.105 29.641 29.700 0.076 0.000 0.750 383 E HN 0.312 nan 8.360 nan 0.000 0.452 384 I N 0.710 121.410 120.570 0.216 0.000 2.315 384 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 384 I C 2.378 178.744 176.117 0.415 0.000 1.117 384 I CA 0.855 62.357 61.300 0.337 0.000 1.404 384 I CB -0.328 37.832 38.000 0.268 0.000 1.071 384 I HN 0.364 nan 8.210 nan 0.000 0.419 385 W N 1.993 123.400 121.300 0.178 0.000 2.354 385 W HA -0.243 4.416 4.660 -0.002 0.000 0.315 385 W C 2.372 178.958 176.519 0.111 0.000 1.206 385 W CA 1.393 58.826 57.345 0.147 0.000 1.290 385 W CB -0.246 29.263 29.460 0.081 0.000 1.152 385 W HN 0.176 nan 8.180 nan 0.000 0.489 386 Q N 0.582 120.449 119.800 0.112 0.000 2.112 386 Q HA -0.264 4.075 4.340 -0.001 0.000 0.206 386 Q C 1.852 177.763 176.000 -0.148 0.000 0.987 386 Q CA 2.294 58.073 55.803 -0.041 0.000 0.858 386 Q CB -0.851 27.919 28.738 0.054 0.000 0.905 386 Q HN 0.396 nan 8.270 nan 0.000 0.420 387 E N -0.747 119.369 120.200 -0.140 0.000 2.158 387 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 387 E C 0.955 177.196 176.600 -0.598 0.000 0.982 387 E CA 0.845 57.011 56.400 -0.389 0.000 0.823 387 E CB 0.065 29.470 29.700 -0.491 0.000 0.766 387 E HN 0.304 nan 8.360 nan 0.000 0.468 388 F N -1.761 118.157 119.950 -0.055 0.000 2.752 388 F HA 0.353 4.879 4.527 -0.002 0.000 0.310 388 F C 1.407 177.067 175.800 -0.233 0.000 1.097 388 F CA -0.003 57.950 58.000 -0.078 0.000 1.238 388 F CB 0.701 39.752 39.000 0.085 0.000 1.061 388 F HN -0.065 nan 8.300 nan 0.000 0.591 389 L N -1.552 119.504 121.223 -0.278 0.000 2.966 389 L HA 0.471 4.810 4.340 -0.001 0.000 0.262 389 L C 1.149 177.382 176.870 -1.062 0.000 1.068 389 L CA -0.031 54.457 54.840 -0.586 0.000 1.004 389 L CB -0.088 41.642 42.059 -0.549 0.000 1.629 389 L HN -0.087 nan 8.230 nan 0.000 0.542 390 A N 1.236 123.278 122.820 -1.296 0.000 2.429 390 A HA 0.325 4.644 4.320 -0.001 0.000 0.242 390 A C -2.198 175.175 177.584 -0.352 0.000 1.088 390 A CA -0.645 50.852 52.037 -0.901 0.000 0.784 390 A CB -0.810 17.880 19.000 -0.516 0.000 1.038 390 A HN -0.054 nan 8.150 nan 0.000 0.501 391 P HA 0.197 nan 4.420 nan 0.000 0.265 391 P C 0.905 178.150 177.300 -0.092 0.000 1.187 391 P CA 1.882 64.942 63.100 -0.066 0.000 0.766 391 P CB 0.286 31.991 31.700 0.009 0.000 0.820 392 G N 1.722 110.469 108.800 -0.087 0.000 2.203 392 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.263 392 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.263 392 G C 0.473 175.310 174.900 -0.105 0.000 1.012 392 G CA 0.036 45.088 45.100 -0.080 0.000 0.749 392 G HN 0.865 nan 8.290 nan 0.000 0.512 393 A N 0.586 123.318 122.820 -0.147 0.000 2.520 393 A HA 0.570 4.890 4.320 -0.001 0.000 0.245 393 A C 0.315 177.805 177.584 -0.156 0.000 1.072 393 A CA -0.085 51.844 52.037 -0.179 0.000 0.761 393 A CB 0.508 19.366 19.000 -0.236 0.000 1.004 393 A HN 0.227 nan 8.150 nan 0.000 0.499 394 P HA -0.054 nan 4.420 nan 0.000 0.218 394 P C 0.514 177.727 177.300 -0.145 0.000 1.149 394 P CA 1.129 64.147 63.100 -0.137 0.000 0.817 394 P CB 0.246 31.864 31.700 -0.137 0.000 0.785 395 S N -0.336 115.224 115.700 -0.234 0.000 2.449 395 S HA 0.489 4.959 4.470 -0.001 0.000 0.237 395 S C 0.497 175.073 174.600 -0.040 0.000 1.214 395 S CA -0.573 57.519 58.200 -0.180 0.000 1.226 395 S CB -0.153 62.796 63.200 -0.419 0.000 0.904 395 S HN 0.224 nan 8.310 nan 0.000 0.490 396 A N 2.361 125.148 122.820 -0.054 0.000 2.546 396 A HA 0.447 4.767 4.320 -0.001 0.000 0.243 396 A C 0.438 178.029 177.584 0.012 0.000 1.063 396 A CA -0.161 51.853 52.037 -0.038 0.000 0.757 396 A CB -0.351 18.601 19.000 -0.079 0.000 0.991 396 A HN 0.772 nan 8.150 nan 0.000 0.503 397 I N -0.369 120.194 120.570 -0.011 0.000 2.863 397 I HA 0.620 4.789 4.170 -0.001 0.000 0.311 397 I C -0.244 175.810 176.117 -0.105 0.000 1.026 397 I CA -1.107 60.154 61.300 -0.065 0.000 1.077 397 I CB 2.084 39.976 38.000 -0.181 0.000 1.262 397 I HN 0.572 nan 8.210 nan 0.000 0.461 398 N N 2.780 121.423 118.700 -0.096 0.000 2.408 398 N HA 0.648 5.388 4.740 -0.001 0.000 0.280 398 N C -1.400 174.060 175.510 -0.083 0.000 1.002 398 N CA -0.528 52.468 53.050 -0.090 0.000 0.907 398 N CB 1.316 39.764 38.487 -0.064 0.000 1.161 398 N HN 0.521 nan 8.380 nan 0.000 0.488 399 L N 1.504 122.689 121.223 -0.063 0.000 2.341 399 L HA 0.455 4.794 4.340 -0.001 0.000 0.267 399 L C -0.148 176.723 176.870 0.002 0.000 1.009 399 L CA -1.268 53.566 54.840 -0.010 0.000 0.819 399 L CB 1.601 43.698 42.059 0.064 0.000 1.323 399 L HN 0.623 nan 8.230 nan 0.000 0.425 400 D N 0.352 120.767 120.400 0.024 0.000 2.400 400 D HA -0.007 4.633 4.640 -0.001 0.000 0.238 400 D C 0.621 176.958 176.300 0.061 0.000 1.157 400 D CA -0.229 53.788 54.000 0.028 0.000 0.889 400 D CB 1.357 42.176 40.800 0.033 0.000 1.199 400 D HN 0.448 nan 8.370 nan 0.000 0.436 401 S N 1.095 116.821 115.700 0.044 0.000 2.368 401 S HA -0.262 4.208 4.470 -0.001 0.000 0.226 401 S C 1.867 176.528 174.600 0.102 0.000 1.044 401 S CA 1.826 60.069 58.200 0.072 0.000 1.062 401 S CB -0.362 62.859 63.200 0.035 0.000 0.931 401 S HN 0.623 nan 8.310 nan 0.000 0.440 402 K N 1.278 121.718 120.400 0.066 0.000 2.020 402 K HA -0.078 4.242 4.320 -0.001 0.000 0.212 402 K C 2.567 179.203 176.600 0.059 0.000 1.050 402 K CA 1.775 58.093 56.287 0.053 0.000 0.929 402 K CB -1.116 31.410 32.500 0.045 0.000 0.714 402 K HN 0.469 nan 8.250 nan 0.000 0.443 403 S N -0.866 114.880 115.700 0.076 0.000 2.356 403 S HA -0.115 4.354 4.470 -0.001 0.000 0.223 403 S C 1.608 176.263 174.600 0.091 0.000 1.032 403 S CA 1.758 60.006 58.200 0.081 0.000 1.005 403 S CB -0.571 62.684 63.200 0.092 0.000 0.867 403 S HN 0.633 nan 8.310 nan 0.000 0.449 404 Y N 2.482 122.789 120.300 0.012 0.000 2.181 404 Y HA -0.184 4.365 4.550 -0.001 0.000 0.288 404 Y C 1.841 177.741 175.900 -0.000 0.000 1.146 404 Y CA 1.740 59.856 58.100 0.027 0.000 1.164 404 Y CB -0.427 38.039 38.460 0.011 0.000 0.982 404 Y HN 0.169 nan 8.280 nan 0.000 0.515 405 D N 0.162 120.559 120.400 -0.005 0.000 2.097 405 D HA -0.176 4.464 4.640 -0.001 0.000 0.195 405 D C 2.042 178.176 176.300 -0.278 0.000 0.989 405 D CA 1.653 55.545 54.000 -0.180 0.000 0.827 405 D CB -0.249 40.498 40.800 -0.089 0.000 0.966 405 D HN 0.345 nan 8.370 nan 0.000 0.456 406 K N -0.119 120.205 120.400 -0.127 0.000 2.097 406 K HA -0.077 4.242 4.320 -0.001 0.000 0.206 406 K C 2.118 178.651 176.600 -0.112 0.000 1.049 406 K CA 1.310 57.545 56.287 -0.087 0.000 0.933 406 K CB -0.148 32.339 32.500 -0.022 0.000 0.717 406 K HN 0.121 nan 8.250 nan 0.000 0.442 407 T N 0.601 115.081 114.554 -0.122 0.000 2.737 407 T HA -0.135 4.214 4.350 -0.001 0.000 0.265 407 T C 2.094 176.653 174.700 -0.233 0.000 1.038 407 T CA 1.952 63.998 62.100 -0.090 0.000 1.144 407 T CB -0.532 68.349 68.868 0.023 0.000 0.866 407 T HN 0.468 nan 8.240 nan 0.000 0.434 408 T N 0.494 114.797 114.554 -0.419 0.000 2.684 408 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 408 T C 1.699 176.151 174.700 -0.413 0.000 1.036 408 T CA 1.575 63.323 62.100 -0.585 0.000 1.148 408 T CB -0.866 67.646 68.868 -0.592 0.000 0.863 408 T HN 0.562 nan 8.240 nan 0.000 0.436 409 H N 1.362 120.222 119.070 -0.349 0.000 2.352 409 H HA -0.024 4.531 4.556 -0.001 0.000 0.299 409 H C 2.453 177.679 175.328 -0.170 0.000 1.097 409 H CA 1.154 57.010 56.048 -0.320 0.000 1.311 409 H CB -0.008 29.355 29.762 -0.664 0.000 1.377 409 H HN 0.286 nan 8.280 nan 0.000 0.504 410 N N 0.024 118.702 118.700 -0.037 0.000 2.188 410 N HA -0.118 4.622 4.740 -0.001 0.000 0.184 410 N C 1.971 177.422 175.510 -0.099 0.000 1.018 410 N CA 0.740 53.773 53.050 -0.028 0.000 0.858 410 N CB -0.318 38.151 38.487 -0.030 0.000 0.989 410 N HN 0.135 nan 8.380 nan 0.000 0.426 411 V N 1.422 121.197 119.914 -0.232 0.000 2.323 411 V HA -0.107 4.013 4.120 -0.001 0.000 0.244 411 V C 2.029 177.931 176.094 -0.320 0.000 1.041 411 V CA 1.354 63.443 62.300 -0.351 0.000 1.025 411 V CB -0.176 31.201 31.823 -0.743 0.000 0.656 411 V HN 0.223 nan 8.190 nan 0.000 0.451 412 K N -0.042 120.175 120.400 -0.305 0.000 2.314 412 K HA 0.102 4.422 4.320 -0.001 0.000 0.198 412 K C 0.536 177.095 176.600 -0.067 0.000 1.045 412 K CA 0.523 56.694 56.287 -0.194 0.000 0.988 412 K CB 0.224 32.615 32.500 -0.181 0.000 0.783 412 K HN 0.418 nan 8.250 nan 0.000 0.484 413 E N 0.889 121.082 120.200 -0.011 0.000 3.898 413 E HA 0.238 4.588 4.350 -0.001 0.000 0.219 413 E C -2.699 173.917 176.600 0.026 0.000 1.207 413 E CA -1.927 54.497 56.400 0.040 0.000 1.240 413 E CB 1.153 30.947 29.700 0.156 0.000 1.239 413 E HN -0.017 nan 8.360 nan 0.000 0.422 414 P HA 0.042 nan 4.420 nan 0.000 0.264 414 P C 1.106 178.387 177.300 -0.031 0.000 1.193 414 P CA 1.035 64.120 63.100 -0.025 0.000 0.763 414 P CB 0.744 32.422 31.700 -0.038 0.000 0.810 415 G N 3.256 112.033 108.800 -0.038 0.000 2.320 415 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.242 415 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.242 415 G C 1.415 176.257 174.900 -0.098 0.000 1.033 415 G CA 0.390 45.448 45.100 -0.070 0.000 0.620 415 G HN 0.578 nan 8.290 nan 0.000 0.517 416 R N -0.314 120.120 120.500 -0.111 0.000 2.115 416 R HA 0.067 4.406 4.340 -0.001 0.000 0.230 416 R C 1.414 177.411 176.300 -0.506 0.000 1.111 416 R CA 1.589 57.510 56.100 -0.298 0.000 0.976 416 R CB -0.192 29.882 30.300 -0.378 0.000 0.870 416 R HN 0.540 nan 8.270 nan 0.000 0.445 417 Y N -0.535 119.704 120.300 -0.101 0.000 2.658 417 Y HA 0.184 4.733 4.550 -0.001 0.000 0.276 417 Y C 1.558 177.386 175.900 -0.120 0.000 1.167 417 Y CA -0.154 57.887 58.100 -0.098 0.000 1.230 417 Y CB 0.615 39.000 38.460 -0.125 0.000 1.144 417 Y HN -0.014 nan 8.280 nan 0.000 0.529 418 T N -0.045 114.419 114.554 -0.151 0.000 2.721 418 T HA -0.236 4.113 4.350 -0.001 0.000 0.268 418 T C 0.893 175.301 174.700 -0.486 0.000 1.038 418 T CA 1.819 63.680 62.100 -0.398 0.000 1.145 418 T CB -0.349 68.086 68.868 -0.722 0.000 0.858 418 T HN 0.302 nan 8.240 nan 0.000 0.459 419 F N 0.635 120.583 119.950 -0.003 0.000 2.641 419 F HA 0.358 4.884 4.527 -0.001 0.000 0.302 419 F C 1.818 177.637 175.800 0.032 0.000 1.098 419 F CA -0.895 57.108 58.000 0.006 0.000 1.318 419 F CB -0.295 38.697 39.000 -0.014 0.000 1.035 419 F HN 0.164 nan 8.300 nan 0.000 0.551 420 E N 1.188 121.483 120.200 0.158 0.000 2.033 420 E HA -0.261 4.088 4.350 -0.001 0.000 0.199 420 E C 1.192 177.869 176.600 0.129 0.000 1.011 420 E CA 2.259 58.754 56.400 0.158 0.000 0.815 420 E CB 0.050 29.848 29.700 0.163 0.000 0.755 420 E HN 0.280 nan 8.360 nan 0.000 0.451 421 D N -0.229 120.235 120.400 0.106 0.000 2.178 421 D HA -0.087 4.553 4.640 -0.001 0.000 0.202 421 D C 1.690 178.071 176.300 0.134 0.000 0.974 421 D CA 1.276 55.338 54.000 0.102 0.000 0.841 421 D CB -0.234 40.607 40.800 0.069 0.000 0.953 421 D HN 0.322 nan 8.370 nan 0.000 0.478 422 A N 0.407 123.316 122.820 0.148 0.000 1.898 422 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 422 A C 2.098 179.800 177.584 0.198 0.000 1.181 422 A CA 1.427 53.568 52.037 0.174 0.000 0.620 422 A CB -0.639 18.481 19.000 0.201 0.000 0.819 422 A HN 0.203 nan 8.150 nan 0.000 0.442 423 Q N -0.720 119.185 119.800 0.175 0.000 2.124 423 Q HA -0.257 4.082 4.340 -0.001 0.000 0.202 423 Q C 2.017 178.108 176.000 0.152 0.000 0.977 423 Q CA 1.936 57.821 55.803 0.138 0.000 0.850 423 Q CB -0.098 28.701 28.738 0.102 0.000 0.901 423 Q HN 0.682 nan 8.270 nan 0.000 0.429 424 E N -0.348 119.942 120.200 0.150 0.000 2.072 424 E HA -0.238 4.111 4.350 -0.001 0.000 0.191 424 E C 1.709 178.431 176.600 0.202 0.000 0.985 424 E CA 1.860 58.357 56.400 0.161 0.000 0.801 424 E CB -0.375 29.400 29.700 0.124 0.000 0.750 424 E HN 0.524 nan 8.360 nan 0.000 0.452 425 H N -0.205 118.929 119.070 0.107 0.000 2.319 425 H HA -0.118 4.437 4.556 -0.001 0.000 0.297 425 H C 1.762 177.142 175.328 0.086 0.000 1.097 425 H CA 2.375 58.475 56.048 0.087 0.000 1.285 425 H CB -0.164 29.640 29.762 0.070 0.000 1.368 425 H HN 0.202 nan 8.280 nan 0.000 0.495 426 I N -0.151 120.485 120.570 0.110 0.000 2.252 426 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 426 I C 2.127 178.264 176.117 0.033 0.000 1.102 426 I CA 1.197 62.522 61.300 0.041 0.000 1.385 426 I CB -1.393 36.668 38.000 0.102 0.000 1.064 426 I HN 0.365 nan 8.210 nan 0.000 0.414 427 Y N 2.409 122.693 120.300 -0.026 0.000 2.114 427 Y HA -0.299 4.250 4.550 -0.001 0.000 0.282 427 Y C 2.600 178.467 175.900 -0.055 0.000 1.165 427 Y CA 2.017 60.096 58.100 -0.035 0.000 1.148 427 Y CB -0.228 38.222 38.460 -0.016 0.000 0.972 427 Y HN 0.068 nan 8.280 nan 0.000 0.504 428 K N -0.718 119.641 120.400 -0.068 0.000 2.103 428 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 428 K C 1.960 178.447 176.600 -0.188 0.000 1.052 428 K CA 1.151 57.345 56.287 -0.155 0.000 0.945 428 K CB -0.369 32.104 32.500 -0.045 0.000 0.722 428 K HN 0.268 nan 8.250 nan 0.000 0.443 429 L N 1.288 122.384 121.223 -0.212 0.000 2.046 429 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 429 L C 2.143 178.943 176.870 -0.116 0.000 1.077 429 L CA 1.635 56.366 54.840 -0.183 0.000 0.747 429 L CB -0.239 41.682 42.059 -0.229 0.000 0.896 429 L HN 0.186 nan 8.230 nan 0.000 0.432 430 M N -1.288 118.240 119.600 -0.120 0.000 2.159 430 M HA -0.245 4.234 4.480 -0.001 0.000 0.263 430 M C 2.138 178.399 176.300 -0.066 0.000 1.063 430 M CA 1.522 56.775 55.300 -0.078 0.000 1.110 430 M CB -0.389 32.161 32.600 -0.083 0.000 1.374 430 M HN 0.148 nan 8.290 nan 0.000 0.411 431 K N 0.165 120.457 120.400 -0.180 0.000 2.152 431 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 431 K C 1.960 178.552 176.600 -0.013 0.000 1.048 431 K CA 1.829 58.038 56.287 -0.131 0.000 0.933 431 K CB -0.185 32.167 32.500 -0.245 0.000 0.721 431 K HN 0.410 nan 8.250 nan 0.000 0.447 432 S N -0.794 114.885 115.700 -0.036 0.000 2.511 432 S HA 0.010 4.480 4.470 -0.001 0.000 0.214 432 S C 0.929 175.527 174.600 -0.004 0.000 0.997 432 S CA 0.339 58.530 58.200 -0.015 0.000 0.908 432 S CB 0.426 63.607 63.200 -0.031 0.000 0.803 432 S HN 0.210 nan 8.310 nan 0.000 0.504 433 D N 1.123 121.523 120.400 0.001 0.000 3.000 433 D HA 0.276 4.915 4.640 -0.001 0.000 0.190 433 D C 1.775 178.088 176.300 0.021 0.000 1.503 433 D CA 0.761 54.762 54.000 0.003 0.000 1.496 433 D CB -0.259 40.537 40.800 -0.007 0.000 1.163 433 D HN 0.119 nan 8.370 nan 0.000 0.231 434 S N -0.535 115.182 115.700 0.028 0.000 2.374 434 S HA -0.164 4.305 4.470 -0.001 0.000 0.227 434 S C 1.844 176.504 174.600 0.100 0.000 1.037 434 S CA 1.488 59.716 58.200 0.048 0.000 1.024 434 S CB -0.585 62.634 63.200 0.032 0.000 0.861 434 S HN 0.434 nan 8.310 nan 0.000 0.456 435 Y N 3.308 123.601 120.300 -0.011 0.000 2.133 435 Y HA -0.026 4.524 4.550 -0.001 0.000 0.287 435 Y C -1.106 174.809 175.900 0.026 0.000 1.134 435 Y CA 1.000 59.111 58.100 0.019 0.000 1.133 435 Y CB -1.496 36.943 38.460 -0.036 0.000 0.987 435 Y HN 0.201 nan 8.280 nan 0.000 0.502 436 P HA -0.200 nan 4.420 nan 0.000 0.216 436 P C 1.337 178.525 177.300 -0.186 0.000 1.150 436 P CA 2.328 65.278 63.100 -0.249 0.000 0.837 436 P CB -0.177 31.470 31.700 -0.089 0.000 0.786 437 R N -1.283 119.171 120.500 -0.077 0.000 2.105 437 R HA -0.171 4.168 4.340 -0.001 0.000 0.239 437 R C 2.142 178.436 176.300 -0.009 0.000 1.135 437 R CA 1.302 57.383 56.100 -0.031 0.000 0.967 437 R CB -1.086 29.221 30.300 0.012 0.000 0.861 437 R HN 0.056 nan 8.270 nan 0.000 0.442 438 F N 0.846 120.696 119.950 -0.167 0.000 2.102 438 F HA -0.145 4.381 4.527 -0.001 0.000 0.298 438 F C 1.730 177.390 175.800 -0.233 0.000 1.105 438 F CA 1.248 59.148 58.000 -0.166 0.000 1.239 438 F CB -0.280 38.624 39.000 -0.160 0.000 0.991 438 F HN -0.036 nan 8.300 nan 0.000 0.474 439 I N 1.589 121.737 120.570 -0.703 0.000 2.286 439 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 439 I C 2.426 178.349 176.117 -0.324 0.000 1.115 439 I CA 1.681 62.492 61.300 -0.814 0.000 1.392 439 I CB -1.491 36.040 38.000 -0.781 0.000 1.065 439 I HN 0.307 nan 8.210 nan 0.000 0.418 440 R N 1.442 121.808 120.500 -0.223 0.000 2.299 440 R HA 0.041 4.380 4.340 -0.001 0.000 0.197 440 R C 1.053 177.314 176.300 -0.066 0.000 0.971 440 R CA 0.202 56.239 56.100 -0.105 0.000 1.030 440 R CB -0.385 29.865 30.300 -0.083 0.000 0.932 440 R HN 0.374 nan 8.270 nan 0.000 0.477 441 S N -0.078 115.577 115.700 -0.074 0.000 2.584 441 S HA 0.080 4.550 4.470 -0.001 0.000 0.270 441 S C 0.871 175.465 174.600 -0.011 0.000 1.346 441 S CA -0.307 57.882 58.200 -0.018 0.000 1.018 441 S CB 1.761 64.983 63.200 0.036 0.000 0.899 441 S HN 0.211 nan 8.310 nan 0.000 0.542 442 S N 1.986 117.686 115.700 0.001 0.000 2.383 442 S HA -0.104 4.366 4.470 -0.001 0.000 0.229 442 S C 2.309 176.911 174.600 0.003 0.000 1.030 442 S CA 1.177 59.374 58.200 -0.005 0.000 1.002 442 S CB -1.131 62.069 63.200 0.001 0.000 0.829 442 S HN 0.923 nan 8.310 nan 0.000 0.467 443 A N 0.646 123.492 122.820 0.043 0.000 1.873 443 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 443 A C 2.003 179.627 177.584 0.066 0.000 1.193 443 A CA 2.032 54.119 52.037 0.084 0.000 0.629 443 A CB -1.074 18.031 19.000 0.175 0.000 0.826 443 A HN 0.597 nan 8.150 nan 0.000 0.447 444 Y N 0.112 120.321 120.300 -0.151 0.000 2.184 444 Y HA -0.151 4.399 4.550 -0.001 0.000 0.290 444 Y C 2.620 178.416 175.900 -0.174 0.000 1.129 444 Y CA 2.013 59.947 58.100 -0.276 0.000 1.144 444 Y CB -0.251 37.799 38.460 -0.683 0.000 0.995 444 Y HN 0.319 nan 8.280 nan 0.000 0.513 445 Q N 0.533 120.226 119.800 -0.178 0.000 2.170 445 Q HA -0.196 4.144 4.340 -0.001 0.000 0.203 445 Q C 2.044 177.927 176.000 -0.195 0.000 0.976 445 Q CA 1.803 57.480 55.803 -0.210 0.000 0.858 445 Q CB -0.280 28.404 28.738 -0.090 0.000 0.907 445 Q HN 0.681 nan 8.270 nan 0.000 0.433 446 E N 0.464 120.585 120.200 -0.131 0.000 2.077 446 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 446 E C 2.228 178.755 176.600 -0.123 0.000 0.989 446 E CA 0.492 56.834 56.400 -0.097 0.000 0.800 446 E CB -0.077 29.593 29.700 -0.049 0.000 0.746 446 E HN 0.246 nan 8.360 nan 0.000 0.452 447 L N 0.777 121.906 121.223 -0.156 0.000 1.971 447 L HA -0.281 4.058 4.340 -0.001 0.000 0.215 447 L C 2.538 179.283 176.870 -0.209 0.000 1.072 447 L CA 1.231 55.974 54.840 -0.163 0.000 0.758 447 L CB -0.511 41.442 42.059 -0.177 0.000 0.889 447 L HN 0.223 nan 8.230 nan 0.000 0.433 448 L N -0.950 120.063 121.223 -0.349 0.000 1.956 448 L HA -0.355 3.984 4.340 -0.001 0.000 0.216 448 L C 2.945 179.717 176.870 -0.163 0.000 1.073 448 L CA 1.774 56.441 54.840 -0.289 0.000 0.762 448 L CB -0.873 40.966 42.059 -0.367 0.000 0.889 448 L HN 0.239 nan 8.230 nan 0.000 0.433 449 Q N -1.116 118.599 119.800 -0.142 0.000 2.077 449 Q HA -0.051 4.288 4.340 -0.001 0.000 0.206 449 Q C 0.638 176.595 176.000 -0.071 0.000 0.989 449 Q CA 1.333 57.082 55.803 -0.090 0.000 0.853 449 Q CB -0.497 28.195 28.738 -0.077 0.000 0.907 449 Q HN 0.722 nan 8.270 nan 0.000 0.418 450 A N 0.000 122.776 122.820 -0.073 0.000 2.254 450 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 450 A CA 0.000 52.006 52.037 -0.051 0.000 0.836 450 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486