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 3eoy_1_D DATA FIRST_RESID 294 DATA SEQUENCE PNLRYPIADV SGGIGMSPNY RFRQSMWIGI VSYSGSGLNW RVQVNSDIFI DATA SEQUENCE VDDYIHICLP AFDGFSIADG GDLSLNFVTG LLPPLLTGDT EPAFHNDVVT DATA SEQUENCE YGAQTVAIGL SSGGTPQYMS KNLWVEQWQD GVLRLRVEGG GSITHSNSKW DATA SEQUENCE PAMTVSYPRS FT 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 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P C 0.000 177.301 177.300 0.002 0.000 1.155 294 P CA 0.000 63.102 63.100 0.003 0.000 0.800 294 P CB 0.000 31.703 31.700 0.005 0.000 0.726 295 N N -0.547 118.153 118.700 0.001 0.000 2.336 295 N HA 0.158 4.898 4.740 -0.001 0.000 0.189 295 N C -0.078 175.430 175.510 -0.004 0.000 1.113 295 N CA 0.473 53.521 53.050 -0.002 0.000 0.858 295 N CB 0.375 38.859 38.487 -0.005 0.000 0.970 295 N HN 0.227 nan 8.380 nan 0.000 0.471 296 L N 1.347 122.569 121.223 -0.000 0.000 2.333 296 L HA 0.440 4.780 4.340 -0.001 0.000 0.280 296 L C -0.186 176.688 176.870 0.007 0.000 1.004 296 L CA -0.809 54.029 54.840 -0.003 0.000 0.820 296 L CB 1.562 43.620 42.059 -0.002 0.000 1.247 296 L HN -0.211 nan 8.230 nan 0.000 0.416 297 R N 2.674 123.170 120.500 -0.006 0.000 2.255 297 R HA 0.229 4.569 4.340 -0.001 0.000 0.326 297 R C -0.600 175.702 176.300 0.002 0.000 0.986 297 R CA -0.894 55.212 56.100 0.011 0.000 0.847 297 R CB 1.146 31.444 30.300 -0.005 0.000 1.111 297 R HN 0.394 nan 8.270 nan 0.000 0.452 298 Y N 5.697 125.949 120.300 -0.080 0.000 2.986 298 Y HA -0.093 4.457 4.550 -0.001 0.000 0.342 298 Y C -0.790 174.997 175.900 -0.189 0.000 1.275 298 Y CA -0.342 57.693 58.100 -0.109 0.000 1.527 298 Y CB 0.586 39.006 38.460 -0.067 0.000 1.296 298 Y HN 0.496 nan 8.280 nan 0.000 0.628 299 P HA 0.004 nan 4.420 nan 0.000 0.242 299 P C -0.148 176.814 177.300 -0.564 0.000 1.197 299 P CA 0.909 63.233 63.100 -1.292 0.000 0.765 299 P CB 0.108 30.788 31.700 -1.700 0.000 0.936 300 I N 0.384 120.755 120.570 -0.332 0.000 2.428 300 I HA 0.456 4.625 4.170 -0.001 0.000 0.289 300 I C 0.590 176.669 176.117 -0.063 0.000 1.019 300 I CA -0.375 60.821 61.300 -0.173 0.000 1.351 300 I CB 1.430 39.343 38.000 -0.145 0.000 1.412 300 I HN 0.022 nan 8.210 nan 0.000 0.513 301 A N 4.805 127.612 122.820 -0.022 0.000 2.506 301 A HA 0.391 4.711 4.320 -0.001 0.000 0.305 301 A C -1.556 176.037 177.584 0.015 0.000 1.166 301 A CA -0.636 51.413 52.037 0.021 0.000 0.638 301 A CB 1.034 20.079 19.000 0.076 0.000 1.336 301 A HN 0.584 nan 8.150 nan 0.000 0.493 302 D N -0.404 120.009 120.400 0.023 0.000 2.350 302 D HA 0.503 5.143 4.640 -0.001 0.000 0.249 302 D C -0.963 175.351 176.300 0.023 0.000 1.119 302 D CA 0.541 54.551 54.000 0.017 0.000 0.886 302 D CB 1.205 42.014 40.800 0.016 0.000 1.195 302 D HN 0.467 nan 8.370 nan 0.000 0.437 303 V N 2.993 122.917 119.914 0.018 0.000 2.711 303 V HA 0.218 4.338 4.120 -0.001 0.000 0.304 303 V C -0.344 175.760 176.094 0.016 0.000 1.097 303 V CA -0.324 61.990 62.300 0.022 0.000 0.906 303 V CB 1.694 33.532 31.823 0.024 0.000 1.015 303 V HN 0.959 nan 8.190 nan 0.000 0.427 304 S N 3.434 119.144 115.700 0.017 0.000 3.348 304 S HA -0.169 4.300 4.470 -0.001 0.000 0.366 304 S C 1.455 176.061 174.600 0.010 0.000 0.953 304 S CA 1.353 59.561 58.200 0.014 0.000 1.255 304 S CB -1.614 61.594 63.200 0.013 0.000 0.906 304 S HN 2.759 nan 8.310 nan 0.000 0.495 305 G N 0.298 109.104 108.800 0.010 0.000 2.609 305 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.235 305 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.235 305 G C 0.937 175.840 174.900 0.005 0.000 1.177 305 G CA 0.532 45.636 45.100 0.007 0.000 0.707 305 G HN 2.082 nan 8.290 nan 0.000 0.513 306 G N -0.403 108.400 108.800 0.005 0.000 2.535 306 G HA2 0.588 4.548 3.960 -0.001 0.000 0.303 306 G HA3 0.588 4.548 3.960 -0.001 0.000 0.303 306 G C 0.008 174.909 174.900 0.001 0.000 1.237 306 G CA -0.592 44.510 45.100 0.002 0.000 0.986 306 G HN 0.690 nan 8.290 nan 0.000 0.494 307 I N 1.523 122.091 120.570 -0.003 0.000 2.363 307 I HA 0.382 4.552 4.170 -0.001 0.000 0.292 307 I C 1.034 177.145 176.117 -0.010 0.000 1.075 307 I CA 0.235 61.530 61.300 -0.008 0.000 1.333 307 I CB 0.649 38.640 38.000 -0.014 0.000 1.415 307 I HN 0.547 nan 8.210 nan 0.000 0.502 308 G N 6.062 114.857 108.800 -0.008 0.000 3.243 308 G HA2 0.630 4.590 3.960 -0.001 0.000 0.248 308 G HA3 0.630 4.590 3.960 -0.001 0.000 0.248 308 G C -1.231 173.658 174.900 -0.019 0.000 1.267 308 G CA -0.720 44.376 45.100 -0.007 0.000 0.906 308 G HN 0.438 nan 8.290 nan 0.000 0.592 309 M N 1.360 120.958 119.600 -0.003 0.000 2.243 309 M HA 0.513 4.993 4.480 -0.001 0.000 0.324 309 M C 0.173 176.498 176.300 0.043 0.000 1.031 309 M CA -0.559 54.734 55.300 -0.011 0.000 0.949 309 M CB 1.758 34.368 32.600 0.018 0.000 1.615 309 M HN 0.525 nan 8.290 nan 0.000 0.430 310 S N 5.585 121.307 115.700 0.036 0.000 2.546 310 S HA 0.136 4.606 4.470 -0.001 0.000 0.290 310 S C -1.910 172.802 174.600 0.187 0.000 1.262 310 S CA -0.879 57.402 58.200 0.135 0.000 1.083 310 S CB 0.475 63.823 63.200 0.248 0.000 0.859 310 S HN 0.597 nan 8.310 nan 0.000 0.495 311 P HA -0.052 nan 4.420 nan 0.000 0.219 311 P C 0.534 177.939 177.300 0.175 0.000 1.146 311 P CA 1.170 64.361 63.100 0.153 0.000 0.808 311 P CB -0.033 31.740 31.700 0.123 0.000 0.779 312 N N -2.091 116.731 118.700 0.203 0.000 2.381 312 N HA -0.191 4.549 4.740 -0.001 0.000 0.182 312 N C 1.566 177.219 175.510 0.237 0.000 1.025 312 N CA 0.512 53.677 53.050 0.191 0.000 0.888 312 N CB -0.578 38.027 38.487 0.197 0.000 0.965 312 N HN 0.221 nan 8.380 nan 0.000 0.438 313 Y N 1.589 121.989 120.300 0.167 0.000 2.314 313 Y HA 0.102 4.652 4.550 -0.001 0.000 0.294 313 Y C 1.918 177.854 175.900 0.059 0.000 1.119 313 Y CA 1.016 59.157 58.100 0.068 0.000 1.179 313 Y CB 0.091 38.429 38.460 -0.203 0.000 1.025 313 Y HN -0.122 nan 8.280 nan 0.000 0.541 314 R N -1.079 119.383 120.500 -0.063 0.000 2.057 314 R HA -0.014 4.326 4.340 -0.001 0.000 0.229 314 R C -0.427 175.918 176.300 0.075 0.000 1.136 314 R CA 1.170 57.224 56.100 -0.077 0.000 0.952 314 R CB -0.262 30.081 30.300 0.071 0.000 0.848 314 R HN 0.243 nan 8.270 nan 0.000 0.430 315 F N 0.638 120.570 119.950 -0.030 0.000 2.573 315 F HA 0.419 4.945 4.527 -0.000 0.000 0.316 315 F C -1.148 174.682 175.800 0.051 0.000 1.148 315 F CA -1.267 56.741 58.000 0.012 0.000 0.940 315 F CB 1.587 40.598 39.000 0.018 0.000 1.214 315 F HN -0.267 nan 8.300 nan 0.000 0.448 316 R N 5.495 125.655 120.500 -0.566 0.000 2.510 316 R HA 0.326 4.666 4.340 -0.001 0.000 0.294 316 R C -1.707 174.229 176.300 -0.606 0.000 1.056 316 R CA -0.496 55.338 56.100 -0.443 0.000 0.918 316 R CB 1.623 31.812 30.300 -0.185 0.000 1.187 316 R HN 0.842 nan 8.270 nan 0.000 0.437 317 Q N 2.623 122.075 119.800 -0.580 0.000 2.274 317 Q HA 0.484 4.824 4.340 -0.001 0.000 0.260 317 Q C -1.279 174.580 176.000 -0.235 0.000 0.974 317 Q CA -0.276 55.291 55.803 -0.393 0.000 0.876 317 Q CB 2.115 30.733 28.738 -0.201 0.000 1.297 317 Q HN 0.653 nan 8.270 nan 0.000 0.446 318 S N 2.658 118.201 115.700 -0.263 0.000 3.121 318 S HA 0.745 5.215 4.470 -0.001 0.000 0.324 318 S C -1.553 172.955 174.600 -0.153 0.000 1.192 318 S CA -0.636 57.465 58.200 -0.164 0.000 0.937 318 S CB 1.400 64.525 63.200 -0.126 0.000 1.336 318 S HN 0.696 nan 8.310 nan 0.000 0.664 319 M N 0.779 120.349 119.600 -0.051 0.000 2.562 319 M HA 0.377 4.857 4.480 -0.001 0.000 0.281 319 M C -2.499 173.903 176.300 0.169 0.000 1.195 319 M CA -0.349 54.963 55.300 0.020 0.000 0.888 319 M CB 2.331 34.930 32.600 -0.002 0.000 1.731 319 M HN 0.771 nan 8.290 nan 0.000 0.493 320 W N 4.265 125.570 121.300 0.007 0.000 2.781 320 W HA 0.675 5.335 4.660 -0.001 0.000 0.333 320 W C -2.148 174.395 176.519 0.040 0.000 1.047 320 W CA -0.546 56.843 57.345 0.074 0.000 1.236 320 W CB 0.945 30.533 29.460 0.213 0.000 1.394 320 W HN 0.373 nan 8.180 nan 0.000 0.466 321 I N 7.358 127.594 120.570 -0.558 0.000 2.750 321 I HA 0.556 4.726 4.170 -0.001 0.000 0.279 321 I C 0.569 176.144 176.117 -0.903 0.000 1.206 321 I CA -0.130 60.799 61.300 -0.619 0.000 1.101 321 I CB 0.486 38.315 38.000 -0.284 0.000 1.431 321 I HN 0.521 nan 8.210 nan 0.000 0.551 322 G N 3.779 111.521 108.800 -1.764 0.000 3.217 322 G HA2 0.738 4.698 3.960 -0.001 0.000 0.213 322 G HA3 0.738 4.698 3.960 -0.001 0.000 0.213 322 G C -0.811 173.623 174.900 -0.775 0.000 1.294 322 G CA -0.462 43.933 45.100 -1.174 0.000 0.987 322 G HN 0.046 nan 8.290 nan 0.000 0.584 323 I N 1.202 121.623 120.570 -0.248 0.000 2.378 323 I HA 0.373 4.542 4.170 -0.001 0.000 0.291 323 I C -0.262 175.872 176.117 0.028 0.000 0.992 323 I CA -0.784 60.444 61.300 -0.121 0.000 1.154 323 I CB 1.115 39.077 38.000 -0.063 0.000 1.315 323 I HN -0.025 nan 8.210 nan 0.000 0.448 324 V N 5.696 125.573 119.914 -0.061 0.000 2.439 324 V HA 0.442 4.562 4.120 -0.001 0.000 0.282 324 V C 0.282 176.297 176.094 -0.131 0.000 1.039 324 V CA -0.234 62.011 62.300 -0.091 0.000 0.913 324 V CB 1.597 33.258 31.823 -0.270 0.000 0.983 324 V HN 0.840 nan 8.190 nan 0.000 0.460 325 S N 4.183 119.782 115.700 -0.167 0.000 2.605 325 S HA 0.541 5.010 4.470 -0.001 0.000 0.308 325 S C -0.994 173.406 174.600 -0.334 0.000 1.113 325 S CA -0.490 57.579 58.200 -0.219 0.000 1.049 325 S CB 1.185 64.294 63.200 -0.151 0.000 1.001 325 S HN 0.627 nan 8.310 nan 0.000 0.480 326 Y N 2.186 122.015 120.300 -0.785 0.000 2.316 326 Y HA 0.713 5.262 4.550 -0.000 0.000 0.324 326 Y C 0.300 175.884 175.900 -0.527 0.000 1.267 326 Y CA 0.051 57.667 58.100 -0.806 0.000 1.311 326 Y CB 1.186 38.743 38.460 -1.506 0.000 1.267 326 Y HN 0.691 nan 8.280 nan 0.000 0.516 327 S N 1.578 116.565 115.700 -1.188 0.000 2.586 327 S HA 0.647 5.117 4.470 -0.001 0.000 0.277 327 S C -1.105 173.044 174.600 -0.752 0.000 1.131 327 S CA 0.025 57.794 58.200 -0.719 0.000 0.848 327 S CB 0.749 63.715 63.200 -0.391 0.000 1.091 327 S HN 1.723 nan 8.310 nan 0.000 0.453 328 G N 1.088 109.658 108.800 -0.382 0.000 2.326 328 G HA2 0.461 4.420 3.960 -0.001 0.000 0.299 328 G HA3 0.461 4.420 3.960 -0.001 0.000 0.299 328 G C 0.044 174.908 174.900 -0.060 0.000 1.643 328 G CA 0.446 45.414 45.100 -0.220 0.000 0.916 328 G HN 2.057 nan 8.290 nan 0.000 0.700 329 S N -0.109 115.579 115.700 -0.021 0.000 3.698 329 S HA 0.150 4.620 4.470 -0.001 0.000 0.338 329 S C 2.639 177.258 174.600 0.032 0.000 1.089 329 S CA 2.311 60.525 58.200 0.024 0.000 0.991 329 S CB -1.194 62.045 63.200 0.065 0.000 0.909 329 S HN 3.123 nan 8.310 nan 0.000 0.485 330 G N -0.664 108.139 108.800 0.005 0.000 2.245 330 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.264 330 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.264 330 G C 0.097 175.023 174.900 0.044 0.000 0.985 330 G CA 0.405 45.514 45.100 0.015 0.000 0.625 330 G HN 1.070 nan 8.290 nan 0.000 0.536 331 L N 1.435 122.709 121.223 0.086 0.000 2.360 331 L HA 0.415 4.755 4.340 -0.001 0.000 0.276 331 L C -0.158 176.794 176.870 0.136 0.000 1.121 331 L CA -0.408 54.547 54.840 0.191 0.000 0.845 331 L CB 0.574 42.846 42.059 0.356 0.000 1.143 331 L HN 0.145 nan 8.230 nan 0.000 0.452 332 N N 4.962 123.774 118.700 0.188 0.000 2.260 332 N HA 0.576 5.315 4.740 -0.001 0.000 0.293 332 N C -1.468 174.221 175.510 0.298 0.000 1.058 332 N CA -0.475 52.630 53.050 0.091 0.000 0.824 332 N CB 2.763 41.270 38.487 0.034 0.000 1.551 332 N HN 0.627 nan 8.380 nan 0.000 0.475 333 W N 0.236 121.641 121.300 0.175 0.000 3.173 333 W HA 0.432 5.091 4.660 -0.001 0.000 0.313 333 W C -1.434 175.178 176.519 0.156 0.000 1.228 333 W CA -0.851 56.612 57.345 0.197 0.000 1.185 333 W CB 0.859 30.541 29.460 0.371 0.000 1.390 333 W HN 0.506 nan 8.180 nan 0.000 0.568 334 R N 0.891 121.672 120.500 0.468 0.000 2.836 334 R HA 0.901 5.241 4.340 -0.001 0.000 0.269 334 R C -1.077 175.399 176.300 0.293 0.000 1.010 334 R CA -0.966 55.287 56.100 0.255 0.000 0.930 334 R CB 2.197 32.556 30.300 0.098 0.000 1.218 334 R HN 0.776 nan 8.270 nan 0.000 0.473 335 V N -2.664 117.327 119.914 0.128 0.000 3.120 335 V HA 0.430 4.549 4.120 -0.001 0.000 0.303 335 V C -0.935 175.104 176.094 -0.091 0.000 1.238 335 V CA -1.092 61.238 62.300 0.049 0.000 1.008 335 V CB 1.917 33.778 31.823 0.063 0.000 1.064 335 V HN 0.916 nan 8.190 nan 0.000 0.434 336 Q N 0.973 120.708 119.800 -0.108 0.000 2.260 336 Q HA 0.746 5.086 4.340 -0.001 0.000 0.238 336 Q C -1.402 174.450 176.000 -0.246 0.000 0.948 336 Q CA -0.450 55.233 55.803 -0.200 0.000 0.895 336 Q CB 1.993 30.630 28.738 -0.170 0.000 1.218 336 Q HN 1.287 nan 8.270 nan 0.000 0.470 337 V N 3.364 123.062 119.914 -0.361 0.000 2.653 337 V HA 0.329 4.448 4.120 -0.001 0.000 0.298 337 V C -1.917 173.975 176.094 -0.337 0.000 1.097 337 V CA -0.679 61.415 62.300 -0.343 0.000 0.908 337 V CB 1.988 33.545 31.823 -0.444 0.000 1.024 337 V HN 0.847 nan 8.190 nan 0.000 0.435 338 N N 4.179 122.776 118.700 -0.172 0.000 2.462 338 N HA 0.643 5.382 4.740 -0.001 0.000 0.242 338 N C -0.576 174.929 175.510 -0.007 0.000 1.010 338 N CA -0.026 52.955 53.050 -0.115 0.000 0.939 338 N CB 1.527 39.973 38.487 -0.068 0.000 1.127 338 N HN 0.878 nan 8.380 nan 0.000 0.509 339 S N 0.824 116.560 115.700 0.061 0.000 2.542 339 S HA 0.477 4.947 4.470 -0.001 0.000 0.293 339 S C -0.752 173.914 174.600 0.110 0.000 1.089 339 S CA -1.084 57.207 58.200 0.151 0.000 0.961 339 S CB 1.942 65.320 63.200 0.297 0.000 1.062 339 S HN 0.221 nan 8.310 nan 0.000 0.483 340 D N 0.961 121.382 120.400 0.034 0.000 2.344 340 D HA 0.462 5.102 4.640 -0.001 0.000 0.244 340 D C -0.412 175.725 176.300 -0.273 0.000 1.134 340 D CA 0.037 53.929 54.000 -0.180 0.000 0.930 340 D CB 0.935 41.572 40.800 -0.271 0.000 1.175 340 D HN 0.556 nan 8.370 nan 0.000 0.437 341 I N 1.735 121.997 120.570 -0.513 0.000 2.512 341 I HA 0.239 4.409 4.170 -0.001 0.000 0.287 341 I C -1.073 174.695 176.117 -0.582 0.000 1.069 341 I CA -0.649 60.420 61.300 -0.385 0.000 1.056 341 I CB 1.199 39.088 38.000 -0.185 0.000 1.229 341 I HN 0.074 nan 8.210 nan 0.000 0.429 342 F N 6.448 126.419 119.950 0.034 0.000 2.495 342 F HA 0.586 5.112 4.527 -0.000 0.000 0.327 342 F C 0.018 175.817 175.800 -0.002 0.000 1.103 342 F CA -0.702 57.300 58.000 0.003 0.000 0.949 342 F CB 1.666 40.772 39.000 0.176 0.000 1.142 342 F HN 0.137 nan 8.300 nan 0.000 0.457 343 I N 4.131 124.734 120.570 0.056 0.000 2.382 343 I HA 0.420 4.590 4.170 -0.001 0.000 0.285 343 I C -1.140 174.998 176.117 0.035 0.000 1.007 343 I CA -0.756 60.535 61.300 -0.015 0.000 1.142 343 I CB 1.418 39.352 38.000 -0.109 0.000 1.289 343 I HN 0.217 nan 8.210 nan 0.000 0.453 344 V N 5.948 125.930 119.914 0.113 0.000 2.378 344 V HA 0.372 4.492 4.120 -0.001 0.000 0.288 344 V C 0.158 176.216 176.094 -0.059 0.000 1.016 344 V CA -0.486 61.862 62.300 0.081 0.000 0.840 344 V CB 1.025 32.959 31.823 0.186 0.000 0.994 344 V HN 0.829 nan 8.190 nan 0.000 0.431 345 D N 3.016 123.180 120.400 -0.393 0.000 3.845 345 D HA -0.237 4.403 4.640 -0.001 0.000 0.144 345 D C 0.454 176.569 176.300 -0.307 0.000 0.889 345 D CA 1.739 55.287 54.000 -0.753 0.000 1.096 345 D CB -0.280 40.394 40.800 -0.211 0.000 0.515 345 D HN 0.697 nan 8.370 nan 0.000 0.525 346 D N 0.298 120.725 120.400 0.045 0.000 2.358 346 D HA 0.131 4.770 4.640 -0.001 0.000 0.224 346 D C -0.069 176.124 176.300 -0.178 0.000 1.123 346 D CA 0.254 54.262 54.000 0.014 0.000 0.833 346 D CB 0.049 40.870 40.800 0.036 0.000 0.946 346 D HN 0.245 nan 8.370 nan 0.000 0.505 347 Y N 0.151 120.344 120.300 -0.178 0.000 2.528 347 Y HA 0.509 5.059 4.550 -0.000 0.000 0.335 347 Y C 0.093 175.710 175.900 -0.473 0.000 1.093 347 Y CA -1.131 56.776 58.100 -0.321 0.000 1.134 347 Y CB 2.425 40.732 38.460 -0.254 0.000 1.253 347 Y HN -0.211 nan 8.280 nan 0.000 0.478 348 I N 1.995 122.213 120.570 -0.586 0.000 2.533 348 I HA 0.400 4.570 4.170 -0.001 0.000 0.290 348 I C -1.539 174.183 176.117 -0.658 0.000 1.056 348 I CA -0.513 60.434 61.300 -0.589 0.000 1.057 348 I CB 1.123 38.715 38.000 -0.680 0.000 1.240 348 I HN 0.636 nan 8.210 nan 0.000 0.423 349 H N 7.883 126.942 119.070 -0.019 0.000 2.489 349 H HA 0.510 5.066 4.556 -0.000 0.000 0.343 349 H C -0.920 174.476 175.328 0.114 0.000 1.086 349 H CA -0.557 55.561 56.048 0.116 0.000 1.198 349 H CB 2.258 32.172 29.762 0.254 0.000 1.490 349 H HN 0.486 nan 8.280 nan 0.000 0.504 350 I N 3.003 123.726 120.570 0.255 0.000 2.390 350 I HA 0.141 4.311 4.170 -0.001 0.000 0.283 350 I C -0.073 176.217 176.117 0.289 0.000 1.016 350 I CA -0.551 60.887 61.300 0.230 0.000 1.151 350 I CB 0.940 39.095 38.000 0.257 0.000 1.293 350 I HN 0.429 nan 8.210 nan 0.000 0.458 351 C N 7.331 126.793 119.300 0.270 0.000 2.145 351 C HA 0.353 4.813 4.460 -0.001 0.000 0.374 351 C C 0.741 175.889 174.990 0.264 0.000 1.035 351 C CA -0.815 58.374 59.018 0.285 0.000 1.431 351 C CB -1.667 26.267 27.740 0.322 0.000 1.789 351 C HN 0.558 nan 8.230 nan 0.000 0.483 352 L N 6.264 127.663 121.223 0.293 0.000 2.410 352 L HA 0.258 4.598 4.340 -0.001 0.000 0.273 352 L C -1.361 175.701 176.870 0.319 0.000 1.144 352 L CA -0.811 54.210 54.840 0.302 0.000 0.863 352 L CB 0.496 42.770 42.059 0.358 0.000 1.140 352 L HN 0.356 nan 8.230 nan 0.000 0.463 353 P HA 0.201 nan 4.420 nan 0.000 0.302 353 P C -0.752 176.798 177.300 0.418 0.000 1.307 353 P CA -0.604 62.657 63.100 0.269 0.000 0.754 353 P CB 0.767 32.575 31.700 0.181 0.000 1.298 354 A N -0.499 122.512 122.820 0.318 0.000 2.483 354 A HA 0.477 4.796 4.320 -0.001 0.000 0.238 354 A C -0.031 177.863 177.584 0.518 0.000 1.070 354 A CA 0.374 52.601 52.037 0.317 0.000 0.770 354 A CB -0.921 18.186 19.000 0.177 0.000 1.008 354 A HN 0.459 nan 8.150 nan 0.000 0.497 355 F N -0.918 119.108 119.950 0.127 0.000 3.231 355 F HA 0.860 5.387 4.527 -0.001 0.000 0.338 355 F C -0.644 175.206 175.800 0.083 0.000 1.331 355 F CA -1.704 56.323 58.000 0.046 0.000 1.035 355 F CB 0.441 39.412 39.000 -0.049 0.000 1.578 355 F HN 0.370 nan 8.300 nan 0.000 0.500 356 D N -1.598 118.949 120.400 0.244 0.000 2.787 356 D HA 0.545 5.184 4.640 -0.001 0.000 0.215 356 D C -0.621 175.571 176.300 -0.180 0.000 1.246 356 D CA -0.007 54.017 54.000 0.040 0.000 0.798 356 D CB 2.252 43.017 40.800 -0.059 0.000 1.649 356 D HN 0.981 nan 8.370 nan 0.000 0.507 357 G N -0.037 108.545 108.800 -0.364 0.000 2.870 357 G HA2 0.663 4.623 3.960 -0.001 0.000 0.299 357 G HA3 0.663 4.623 3.960 -0.001 0.000 0.299 357 G C -1.186 172.945 174.900 -1.282 0.000 1.324 357 G CA -0.515 43.898 45.100 -1.145 0.000 0.808 357 G HN 0.223 nan 8.290 nan 0.000 0.535 358 F N 0.103 119.220 119.950 -1.389 0.000 2.590 358 F HA 0.609 5.136 4.527 -0.000 0.000 0.379 358 F C 1.319 176.951 175.800 -0.280 0.000 1.154 358 F CA -0.573 57.000 58.000 -0.712 0.000 1.136 358 F CB 0.275 38.873 39.000 -0.670 0.000 1.601 358 F HN 0.294 nan 8.300 nan 0.000 0.504 359 S N 1.278 117.030 115.700 0.087 0.000 2.553 359 S HA 0.269 4.738 4.470 -0.001 0.000 0.293 359 S C -0.413 174.434 174.600 0.413 0.000 1.296 359 S CA -0.003 58.182 58.200 -0.025 0.000 1.046 359 S CB -0.524 62.619 63.200 -0.095 0.000 0.810 359 S HN 0.481 nan 8.310 nan 0.000 0.505 360 I N -1.556 119.278 120.570 0.439 0.000 2.722 360 I HA 0.847 5.017 4.170 -0.001 0.000 0.295 360 I C -0.253 176.130 176.117 0.444 0.000 1.161 360 I CA -1.356 60.194 61.300 0.417 0.000 1.032 360 I CB 1.741 39.746 38.000 0.008 0.000 1.244 360 I HN 0.606 nan 8.210 nan 0.000 0.421 361 A N 3.573 126.704 122.820 0.518 0.000 2.272 361 A HA 0.276 4.596 4.320 -0.001 0.000 0.275 361 A C 0.600 178.335 177.584 0.250 0.000 1.096 361 A CA 0.152 52.378 52.037 0.314 0.000 0.822 361 A CB 0.450 19.587 19.000 0.229 0.000 1.088 361 A HN 0.944 nan 8.150 nan 0.000 0.495 362 D N -0.315 120.180 120.400 0.159 0.000 2.117 362 D HA 0.054 4.694 4.640 -0.001 0.000 0.197 362 D C 0.933 177.300 176.300 0.112 0.000 0.987 362 D CA 1.971 56.037 54.000 0.110 0.000 0.829 362 D CB -0.028 40.820 40.800 0.080 0.000 0.961 362 D HN 0.662 nan 8.370 nan 0.000 0.460 363 G N -1.376 107.489 108.800 0.108 0.000 2.487 363 G HA2 0.610 4.570 3.960 -0.001 0.000 0.314 363 G HA3 0.610 4.570 3.960 -0.001 0.000 0.314 363 G C -0.331 174.607 174.900 0.064 0.000 1.267 363 G CA -0.142 45.005 45.100 0.077 0.000 0.937 363 G HN 0.294 nan 8.290 nan 0.000 0.481 364 G N 0.638 109.468 108.800 0.050 0.000 2.682 364 G HA2 0.636 4.596 3.960 -0.001 0.000 0.290 364 G HA3 0.636 4.596 3.960 -0.001 0.000 0.290 364 G C -1.828 172.986 174.900 -0.143 0.000 1.425 364 G CA -0.711 44.328 45.100 -0.102 0.000 0.807 364 G HN 0.422 nan 8.290 nan 0.000 0.482 365 D N 0.186 120.392 120.400 -0.322 0.000 2.502 365 D HA 0.405 5.044 4.640 -0.001 0.000 0.249 365 D C -1.075 175.100 176.300 -0.208 0.000 1.092 365 D CA -0.308 53.560 54.000 -0.219 0.000 0.839 365 D CB 2.918 43.591 40.800 -0.211 0.000 1.264 365 D HN 0.126 nan 8.370 nan 0.000 0.511 366 L N 1.796 122.982 121.223 -0.062 0.000 2.280 366 L HA 0.292 4.631 4.340 -0.001 0.000 0.287 366 L C -0.558 176.252 176.870 -0.100 0.000 1.023 366 L CA -0.176 54.639 54.840 -0.042 0.000 0.819 366 L CB 1.320 43.419 42.059 0.067 0.000 1.212 366 L HN 0.174 nan 8.230 nan 0.000 0.420 367 S N 5.718 121.328 115.700 -0.151 0.000 2.478 367 S HA 0.609 5.079 4.470 -0.001 0.000 0.312 367 S C -0.518 173.965 174.600 -0.196 0.000 1.094 367 S CA -0.633 57.466 58.200 -0.169 0.000 1.081 367 S CB 1.103 64.197 63.200 -0.177 0.000 1.007 367 S HN 0.412 nan 8.310 nan 0.000 0.475 368 L N 3.364 124.403 121.223 -0.307 0.000 2.265 368 L HA 0.415 4.754 4.340 -0.001 0.000 0.288 368 L C 0.183 176.647 176.870 -0.678 0.000 1.058 368 L CA -0.685 53.823 54.840 -0.553 0.000 0.809 368 L CB 0.354 41.752 42.059 -1.101 0.000 1.179 368 L HN 0.543 nan 8.230 nan 0.000 0.429 369 N N 2.581 121.110 118.700 -0.284 0.000 2.521 369 N HA 0.174 4.914 4.740 -0.001 0.000 0.236 369 N C 0.137 175.583 175.510 -0.107 0.000 1.067 369 N CA -0.216 52.727 53.050 -0.179 0.000 0.939 369 N CB 0.355 38.837 38.487 -0.008 0.000 1.201 369 N HN 0.306 nan 8.380 nan 0.000 0.511 370 F N 2.121 122.041 119.950 -0.051 0.000 2.773 370 F HA 0.090 4.617 4.527 -0.001 0.000 0.304 370 F C 1.792 177.651 175.800 0.099 0.000 1.129 370 F CA -0.093 57.885 58.000 -0.037 0.000 1.378 370 F CB -0.052 38.882 39.000 -0.110 0.000 1.095 370 F HN 0.354 nan 8.300 nan 0.000 0.565 371 V N -0.788 119.245 119.914 0.198 0.000 2.720 371 V HA -0.139 3.981 4.120 -0.001 0.000 0.256 371 V C 0.956 177.153 176.094 0.172 0.000 1.082 371 V CA 1.637 64.023 62.300 0.143 0.000 1.101 371 V CB -1.375 30.481 31.823 0.056 0.000 0.693 371 V HN 0.448 nan 8.190 nan 0.000 0.479 372 T N -3.544 111.155 114.554 0.242 0.000 2.923 372 T HA 0.636 4.985 4.350 -0.001 0.000 0.311 372 T C 0.357 175.245 174.700 0.314 0.000 1.183 372 T CA 0.203 62.430 62.100 0.211 0.000 1.020 372 T CB 2.001 70.934 68.868 0.107 0.000 1.165 372 T HN 0.705 nan 8.240 nan 0.000 0.482 373 G N 1.034 109.958 108.800 0.206 0.000 2.255 373 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.196 373 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.196 373 G C -0.098 174.969 174.900 0.278 0.000 0.998 373 G CA -0.294 44.866 45.100 0.100 0.000 0.656 373 G HN 0.898 nan 8.290 nan 0.000 0.490 374 L N 0.551 122.008 121.223 0.390 0.000 2.464 374 L HA 0.613 4.953 4.340 -0.001 0.000 0.264 374 L C 0.312 177.264 176.870 0.138 0.000 1.199 374 L CA -0.563 54.450 54.840 0.288 0.000 0.818 374 L CB 0.900 43.079 42.059 0.201 0.000 1.102 374 L HN 0.124 nan 8.230 nan 0.000 0.473 375 L N 4.510 125.785 121.223 0.087 0.000 2.319 375 L HA 0.470 4.809 4.340 -0.001 0.000 0.281 375 L C -1.954 174.925 176.870 0.015 0.000 1.005 375 L CA -1.491 53.372 54.840 0.039 0.000 0.828 375 L CB 1.537 43.610 42.059 0.023 0.000 1.227 375 L HN 0.335 nan 8.230 nan 0.000 0.415 376 P HA 0.040 nan 4.420 nan 0.000 0.270 376 P C -2.246 175.045 177.300 -0.015 0.000 1.221 376 P CA -0.763 62.335 63.100 -0.003 0.000 0.788 376 P CB -0.245 31.456 31.700 0.001 0.000 0.904 377 P HA 0.154 nan 4.420 nan 0.000 0.261 377 P C -0.033 177.248 177.300 -0.032 0.000 1.650 377 P CA 0.354 63.438 63.100 -0.025 0.000 0.846 377 P CB -0.181 31.500 31.700 -0.031 0.000 1.758 378 L N 0.154 121.362 121.223 -0.025 0.000 2.400 378 L HA 0.516 4.856 4.340 -0.001 0.000 0.264 378 L C 0.540 177.404 176.870 -0.009 0.000 1.061 378 L CA -1.153 53.668 54.840 -0.031 0.000 0.799 378 L CB 1.006 43.040 42.059 -0.041 0.000 1.240 378 L HN -0.060 nan 8.230 nan 0.000 0.461 379 L N -0.507 120.706 121.223 -0.017 0.000 2.409 379 L HA 0.339 4.678 4.340 -0.001 0.000 0.262 379 L C 0.825 177.710 176.870 0.025 0.000 0.992 379 L CA -0.590 54.258 54.840 0.013 0.000 0.817 379 L CB 2.018 44.081 42.059 0.007 0.000 1.350 379 L HN 0.520 nan 8.230 nan 0.000 0.411 380 T N 0.512 115.120 114.554 0.090 0.000 2.803 380 T HA -0.136 4.213 4.350 -0.001 0.000 0.269 380 T C 1.734 176.551 174.700 0.194 0.000 1.052 380 T CA 1.777 63.979 62.100 0.169 0.000 1.136 380 T CB -0.134 68.868 68.868 0.223 0.000 0.864 380 T HN 0.932 nan 8.240 nan 0.000 0.467 381 G N 1.428 110.302 108.800 0.124 0.000 2.448 381 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.219 381 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.219 381 G C 1.242 176.090 174.900 -0.086 0.000 1.127 381 G CA 0.623 45.766 45.100 0.072 0.000 0.766 381 G HN 0.409 nan 8.290 nan 0.000 0.552 382 D N 0.212 120.554 120.400 -0.097 0.000 2.348 382 D HA -0.073 4.566 4.640 -0.001 0.000 0.216 382 D C 2.587 178.712 176.300 -0.292 0.000 0.970 382 D CA 1.449 55.345 54.000 -0.173 0.000 0.889 382 D CB -0.023 40.691 40.800 -0.143 0.000 0.912 382 D HN 0.511 nan 8.370 nan 0.000 0.524 383 T N -2.084 112.276 114.554 -0.324 0.000 3.107 383 T HA 0.016 4.366 4.350 -0.001 0.000 0.249 383 T C 0.668 174.924 174.700 -0.741 0.000 1.096 383 T CA -0.378 61.451 62.100 -0.451 0.000 1.012 383 T CB 0.207 68.796 68.868 -0.466 0.000 0.977 383 T HN 0.016 nan 8.240 nan 0.000 0.527 384 E N 2.728 122.334 120.200 -0.990 0.000 2.324 384 E HA 0.223 4.573 4.350 -0.001 0.000 0.271 384 E C -2.558 173.539 176.600 -0.838 0.000 1.028 384 E CA -2.353 53.133 56.400 -1.523 0.000 0.890 384 E CB 0.652 29.672 29.700 -1.133 0.000 1.004 384 E HN 0.205 nan 8.360 nan 0.000 0.431 385 P HA 0.005 nan 4.420 nan 0.000 0.272 385 P C -0.261 176.515 177.300 -0.874 0.000 1.230 385 P CA 0.094 62.703 63.100 -0.818 0.000 0.788 385 P CB 0.884 31.697 31.700 -1.479 0.000 0.949 386 A N 2.197 124.514 122.820 -0.837 0.000 1.972 386 A HA -0.151 4.169 4.320 -0.001 0.000 0.219 386 A C 1.245 178.344 177.584 -0.809 0.000 1.169 386 A CA 1.470 53.087 52.037 -0.699 0.000 0.635 386 A CB -1.461 17.269 19.000 -0.448 0.000 0.810 386 A HN 0.665 nan 8.150 nan 0.000 0.446 387 F N -1.502 118.158 119.950 -0.482 0.000 2.757 387 F HA 0.327 4.853 4.527 -0.001 0.000 0.292 387 F C 0.875 176.481 175.800 -0.323 0.000 1.204 387 F CA -0.919 56.849 58.000 -0.387 0.000 1.417 387 F CB -1.357 37.528 39.000 -0.192 0.000 1.001 387 F HN 0.276 nan 8.300 nan 0.000 0.508 388 H N 1.132 120.142 119.070 -0.099 0.000 1.452 388 H HA -0.335 4.221 4.556 -0.000 0.000 0.090 388 H C 1.032 176.448 175.328 0.146 0.000 1.026 388 H CA 1.802 57.827 56.048 -0.040 0.000 1.901 388 H CB -1.376 28.396 29.762 0.016 0.000 2.257 388 H HN 0.556 nan 8.280 nan 0.000 0.961 389 N N 3.118 122.048 118.700 0.383 0.000 2.275 389 N HA 0.024 4.764 4.740 -0.001 0.000 0.236 389 N C -0.697 174.972 175.510 0.265 0.000 1.154 389 N CA -0.094 53.169 53.050 0.354 0.000 0.866 389 N CB 0.493 39.165 38.487 0.309 0.000 1.093 389 N HN 0.265 nan 8.380 nan 0.000 0.515 390 D N 0.849 121.411 120.400 0.271 0.000 2.361 390 D HA 0.067 4.707 4.640 -0.001 0.000 0.239 390 D C 0.129 176.487 176.300 0.098 0.000 1.200 390 D CA -0.008 54.079 54.000 0.144 0.000 0.915 390 D CB 2.066 42.917 40.800 0.084 0.000 1.170 390 D HN -0.154 nan 8.370 nan 0.000 0.444 391 V N 1.469 121.404 119.914 0.035 0.000 2.465 391 V HA 0.303 4.423 4.120 -0.001 0.000 0.279 391 V C 0.754 176.812 176.094 -0.061 0.000 1.045 391 V CA -0.250 62.067 62.300 0.028 0.000 0.938 391 V CB 1.232 33.081 31.823 0.043 0.000 0.986 391 V HN 0.420 nan 8.190 nan 0.000 0.467 392 V N 2.756 122.629 119.914 -0.068 0.000 3.119 392 V HA 0.748 4.868 4.120 -0.001 0.000 0.309 392 V C -0.088 175.987 176.094 -0.031 0.000 1.304 392 V CA -0.509 61.694 62.300 -0.161 0.000 1.057 392 V CB 2.290 33.835 31.823 -0.464 0.000 1.150 392 V HN 0.651 nan 8.190 nan 0.000 0.474 393 T N 0.435 114.906 114.554 -0.138 0.000 3.884 393 T HA 0.290 4.639 4.350 -0.001 0.000 0.284 393 T C -0.798 173.803 174.700 -0.166 0.000 0.961 393 T CA 0.068 61.919 62.100 -0.416 0.000 1.071 393 T CB -0.683 67.754 68.868 -0.718 0.000 1.121 393 T HN 0.710 nan 8.240 nan 0.000 0.496 394 Y N 1.703 121.996 120.300 -0.011 0.000 2.336 394 Y HA 0.427 4.976 4.550 -0.001 0.000 0.331 394 Y C 1.286 177.323 175.900 0.227 0.000 1.211 394 Y CA 0.946 59.100 58.100 0.089 0.000 1.346 394 Y CB 0.481 39.026 38.460 0.142 0.000 1.271 394 Y HN 0.506 nan 8.280 nan 0.000 0.538 395 G N 3.442 111.928 108.800 -0.523 0.000 2.258 395 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.274 395 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.274 395 G C 0.186 175.165 174.900 0.132 0.000 1.021 395 G CA 0.141 45.173 45.100 -0.113 0.000 0.798 395 G HN 1.238 nan 8.290 nan 0.000 0.507 396 A N -0.257 122.632 122.820 0.116 0.000 2.548 396 A HA 0.525 4.845 4.320 -0.001 0.000 0.247 396 A C 0.677 178.368 177.584 0.177 0.000 1.067 396 A CA 1.351 53.536 52.037 0.246 0.000 0.757 396 A CB 0.127 19.178 19.000 0.085 0.000 0.996 396 A HN 1.589 nan 8.150 nan 0.000 0.504 397 Q N 0.863 120.799 119.800 0.226 0.000 2.511 397 Q HA 0.641 4.981 4.340 -0.001 0.000 0.289 397 Q C -1.074 175.020 176.000 0.156 0.000 1.021 397 Q CA -0.896 55.002 55.803 0.159 0.000 0.785 397 Q CB 1.192 30.021 28.738 0.152 0.000 1.472 397 Q HN 0.400 nan 8.270 nan 0.000 0.411 398 T N 1.041 115.661 114.554 0.111 0.000 2.837 398 T HA 0.520 4.870 4.350 -0.001 0.000 0.285 398 T C -1.200 173.546 174.700 0.078 0.000 0.984 398 T CA -0.514 61.640 62.100 0.089 0.000 1.049 398 T CB 1.280 70.185 68.868 0.062 0.000 0.947 398 T HN 0.408 nan 8.240 nan 0.000 0.472 399 V N 2.701 122.651 119.914 0.061 0.000 2.612 399 V HA 0.736 4.856 4.120 -0.001 0.000 0.301 399 V C -0.747 175.345 176.094 -0.004 0.000 1.059 399 V CA -0.810 61.518 62.300 0.047 0.000 0.886 399 V CB 1.400 33.274 31.823 0.085 0.000 1.007 399 V HN 1.076 nan 8.190 nan 0.000 0.426 400 A N 7.895 130.713 122.820 -0.002 0.000 2.320 400 A HA 0.813 5.133 4.320 -0.001 0.000 0.287 400 A C -0.463 177.116 177.584 -0.009 0.000 1.181 400 A CA -0.298 51.742 52.037 0.005 0.000 0.831 400 A CB 0.205 19.222 19.000 0.029 0.000 1.102 400 A HN 0.836 nan 8.150 nan 0.000 0.513 401 I N 2.312 122.810 120.570 -0.120 0.000 2.465 401 I HA 0.418 4.587 4.170 -0.001 0.000 0.291 401 I C 0.824 176.690 176.117 -0.419 0.000 1.014 401 I CA -0.584 60.508 61.300 -0.347 0.000 1.093 401 I CB 2.186 39.756 38.000 -0.717 0.000 1.267 401 I HN 0.720 nan 8.210 nan 0.000 0.431 402 G N 7.094 115.509 108.800 -0.641 0.000 2.339 402 G HA2 0.602 4.561 3.960 -0.001 0.000 0.287 402 G HA3 0.602 4.561 3.960 -0.001 0.000 0.287 402 G C -0.678 173.834 174.900 -0.648 0.000 1.163 402 G CA -0.381 44.035 45.100 -1.140 0.000 0.872 402 G HN 0.439 nan 8.290 nan 0.000 0.464 403 L N 2.485 123.378 121.223 -0.551 0.000 2.333 403 L HA 0.648 4.988 4.340 -0.001 0.000 0.280 403 L C 0.302 177.029 176.870 -0.239 0.000 1.004 403 L CA -0.683 53.921 54.840 -0.393 0.000 0.820 403 L CB 1.955 43.676 42.059 -0.565 0.000 1.247 403 L HN 0.701 nan 8.230 nan 0.000 0.416 404 S N 0.436 116.069 115.700 -0.113 0.000 2.651 404 S HA 0.546 5.016 4.470 -0.001 0.000 0.279 404 S C -0.314 174.291 174.600 0.008 0.000 1.148 404 S CA -0.692 57.470 58.200 -0.063 0.000 0.837 404 S CB 2.072 65.218 63.200 -0.090 0.000 1.138 404 S HN 0.376 nan 8.310 nan 0.000 0.478 405 S N 0.322 116.023 115.700 0.003 0.000 2.525 405 S HA 0.621 5.090 4.470 -0.001 0.000 0.242 405 S C 1.103 175.703 174.600 0.001 0.000 1.164 405 S CA -0.125 58.083 58.200 0.013 0.000 1.154 405 S CB -0.053 63.156 63.200 0.015 0.000 0.875 405 S HN 1.691 nan 8.310 nan 0.000 0.482 406 G N 1.338 110.134 108.800 -0.007 0.000 2.611 406 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.208 406 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.208 406 G C 0.734 175.625 174.900 -0.015 0.000 1.201 406 G CA -0.063 45.032 45.100 -0.008 0.000 0.739 406 G HN 0.759 nan 8.290 nan 0.000 0.528 407 G N 0.076 108.867 108.800 -0.014 0.000 2.913 407 G HA2 0.380 4.340 3.960 -0.001 0.000 0.145 407 G HA3 0.380 4.340 3.960 -0.001 0.000 0.145 407 G C 0.701 175.587 174.900 -0.023 0.000 1.801 407 G CA 1.471 46.563 45.100 -0.014 0.000 1.033 407 G HN 1.315 nan 8.290 nan 0.000 0.495 408 T N 1.699 116.240 114.554 -0.021 0.000 2.851 408 T HA 0.485 4.835 4.350 -0.001 0.000 0.298 408 T C -2.360 172.306 174.700 -0.057 0.000 0.977 408 T CA -1.126 60.960 62.100 -0.024 0.000 1.126 408 T CB 0.843 69.707 68.868 -0.007 0.000 0.916 408 T HN 0.103 nan 8.240 nan 0.000 0.529 409 P HA 0.304 nan 4.420 nan 0.000 0.279 409 P C -1.178 175.992 177.300 -0.217 0.000 1.239 409 P CA -0.421 62.547 63.100 -0.221 0.000 0.789 409 P CB 0.524 32.023 31.700 -0.335 0.000 0.933 410 Q N 2.369 121.999 119.800 -0.283 0.000 2.333 410 Q HA 0.324 4.664 4.340 -0.001 0.000 0.268 410 Q C -1.287 174.538 176.000 -0.292 0.000 1.007 410 Q CA -0.701 55.003 55.803 -0.165 0.000 0.810 410 Q CB 0.598 29.271 28.738 -0.108 0.000 1.264 410 Q HN 0.361 nan 8.270 nan 0.000 0.452 411 Y N 2.924 123.162 120.300 -0.104 0.000 2.335 411 Y HA 0.256 4.805 4.550 -0.000 0.000 0.331 411 Y C 0.201 176.028 175.900 -0.123 0.000 1.094 411 Y CA -0.320 57.705 58.100 -0.125 0.000 1.253 411 Y CB 0.813 39.211 38.460 -0.103 0.000 1.203 411 Y HN 0.429 nan 8.280 nan 0.000 0.508 412 M N 2.075 121.646 119.600 -0.049 0.000 2.268 412 M HA 0.278 4.758 4.480 -0.001 0.000 0.344 412 M C -0.350 175.923 176.300 -0.046 0.000 1.106 412 M CA -0.808 54.449 55.300 -0.072 0.000 1.010 412 M CB 1.584 34.093 32.600 -0.151 0.000 1.649 412 M HN 0.444 nan 8.290 nan 0.000 0.443 413 S N 3.676 119.363 115.700 -0.021 0.000 2.400 413 S HA 0.362 4.832 4.470 -0.001 0.000 0.295 413 S C 0.085 174.679 174.600 -0.011 0.000 1.113 413 S CA -0.587 57.608 58.200 -0.009 0.000 1.064 413 S CB 0.369 63.572 63.200 0.006 0.000 0.990 413 S HN 0.394 nan 8.310 nan 0.000 0.502 414 K N 2.519 122.905 120.400 -0.022 0.000 2.166 414 K HA 0.332 4.651 4.320 -0.001 0.000 0.245 414 K C -0.224 176.403 176.600 0.045 0.000 0.967 414 K CA -0.744 55.539 56.287 -0.007 0.000 0.863 414 K CB 1.501 33.964 32.500 -0.061 0.000 1.107 414 K HN 0.489 nan 8.250 nan 0.000 0.436 415 N N 2.059 120.809 118.700 0.083 0.000 2.438 415 N HA 0.392 5.132 4.740 -0.001 0.000 0.282 415 N C -1.476 174.092 175.510 0.096 0.000 1.037 415 N CA -0.412 52.739 53.050 0.169 0.000 0.942 415 N CB 0.813 39.478 38.487 0.296 0.000 1.136 415 N HN 0.384 nan 8.380 nan 0.000 0.481 416 L N 3.863 125.177 121.223 0.152 0.000 2.434 416 L HA 0.746 5.086 4.340 -0.001 0.000 0.260 416 L C -1.947 175.051 176.870 0.214 0.000 0.983 416 L CA -0.580 54.264 54.840 0.006 0.000 0.820 416 L CB 1.279 43.386 42.059 0.081 0.000 1.361 416 L HN 0.830 nan 8.230 nan 0.000 0.410 417 W N 2.496 123.878 121.300 0.138 0.000 3.066 417 W HA 0.623 5.282 4.660 -0.001 0.000 0.330 417 W C -2.148 174.465 176.519 0.157 0.000 1.253 417 W CA -1.178 56.250 57.345 0.139 0.000 1.187 417 W CB 0.315 29.832 29.460 0.095 0.000 1.434 417 W HN 0.248 nan 8.180 nan 0.000 0.572 418 V N 2.420 122.623 119.914 0.483 0.000 2.446 418 V HA 0.026 4.145 4.120 -0.001 0.000 0.276 418 V C 0.817 177.175 176.094 0.440 0.000 1.030 418 V CA 0.874 63.386 62.300 0.353 0.000 1.033 418 V CB 0.767 32.805 31.823 0.358 0.000 0.993 418 V HN 0.848 nan 8.190 nan 0.000 0.477 419 E N 4.116 124.479 120.200 0.273 0.000 2.132 419 E HA 0.118 4.467 4.350 -0.001 0.000 0.193 419 E C 0.690 177.412 176.600 0.203 0.000 0.951 419 E CA 0.270 56.851 56.400 0.302 0.000 0.843 419 E CB 0.482 30.293 29.700 0.185 0.000 0.807 419 E HN 0.749 nan 8.360 nan 0.000 0.467 420 Q N -0.846 119.053 119.800 0.165 0.000 2.545 420 Q HA 0.203 4.542 4.340 -0.001 0.000 0.273 420 Q C -2.253 173.861 176.000 0.189 0.000 0.975 420 Q CA -0.719 55.195 55.803 0.185 0.000 0.876 420 Q CB 0.952 29.764 28.738 0.123 0.000 1.472 420 Q HN 0.247 nan 8.270 nan 0.000 0.389 421 W N 4.085 125.405 121.300 0.033 0.000 2.411 421 W HA 0.518 5.178 4.660 -0.001 0.000 0.317 421 W C -1.347 175.181 176.519 0.015 0.000 1.030 421 W CA -0.246 57.093 57.345 -0.009 0.000 1.239 421 W CB 1.434 30.852 29.460 -0.069 0.000 1.304 421 W HN 0.620 nan 8.180 nan 0.000 0.437 422 Q N 5.085 124.588 119.800 -0.495 0.000 2.271 422 Q HA 0.204 4.544 4.340 -0.001 0.000 0.268 422 Q C -0.790 174.781 176.000 -0.714 0.000 1.021 422 Q CA -0.462 55.073 55.803 -0.446 0.000 0.802 422 Q CB 1.398 30.031 28.738 -0.175 0.000 1.282 422 Q HN 0.549 nan 8.270 nan 0.000 0.431 423 D N 3.213 123.203 120.400 -0.684 0.000 2.699 423 D HA -0.189 4.451 4.640 -0.001 0.000 0.239 423 D C 0.651 176.596 176.300 -0.590 0.000 1.136 423 D CA 2.048 55.762 54.000 -0.477 0.000 0.668 423 D CB -1.156 39.492 40.800 -0.252 0.000 1.060 423 D HN 1.076 nan 8.370 nan 0.000 0.429 424 G N -2.121 106.017 108.800 -1.103 0.000 2.168 424 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.263 424 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.263 424 G C 0.347 174.978 174.900 -0.448 0.000 0.977 424 G CA 0.320 45.144 45.100 -0.461 0.000 0.659 424 G HN 0.768 nan 8.290 nan 0.000 0.533 425 V N 1.352 120.804 119.914 -0.769 0.000 2.350 425 V HA 0.608 4.727 4.120 -0.001 0.000 0.285 425 V C 0.190 175.992 176.094 -0.486 0.000 1.014 425 V CA -0.862 61.145 62.300 -0.488 0.000 0.831 425 V CB 1.522 33.139 31.823 -0.343 0.000 1.000 425 V HN 0.424 nan 8.190 nan 0.000 0.433 426 L N 6.199 127.275 121.223 -0.246 0.000 2.281 426 L HA 0.516 4.856 4.340 -0.001 0.000 0.285 426 L C 0.116 176.938 176.870 -0.080 0.000 1.074 426 L CA 0.250 55.093 54.840 0.006 0.000 0.817 426 L CB 0.661 42.897 42.059 0.294 0.000 1.168 426 L HN 0.673 nan 8.230 nan 0.000 0.434 427 R N 6.009 126.485 120.500 -0.040 0.000 2.343 427 R HA 0.587 4.927 4.340 -0.001 0.000 0.320 427 R C -1.571 174.715 176.300 -0.024 0.000 0.956 427 R CA -0.637 55.428 56.100 -0.059 0.000 0.836 427 R CB 0.719 30.976 30.300 -0.073 0.000 1.151 427 R HN 0.762 nan 8.270 nan 0.000 0.450 428 L N 3.849 125.046 121.223 -0.043 0.000 2.317 428 L HA 0.555 4.895 4.340 -0.001 0.000 0.281 428 L C 0.083 176.842 176.870 -0.184 0.000 1.024 428 L CA -1.196 53.604 54.840 -0.068 0.000 0.810 428 L CB 1.466 43.532 42.059 0.012 0.000 1.240 428 L HN 0.435 nan 8.230 nan 0.000 0.427 429 R N 1.934 122.165 120.500 -0.450 0.000 2.357 429 R HA 0.553 4.893 4.340 -0.001 0.000 0.296 429 R C -1.268 174.668 176.300 -0.606 0.000 1.052 429 R CA -0.292 55.459 56.100 -0.581 0.000 0.988 429 R CB 1.225 30.998 30.300 -0.878 0.000 1.025 429 R HN 0.429 nan 8.270 nan 0.000 0.469 430 V N 5.876 125.625 119.914 -0.275 0.000 2.398 430 V HA 0.369 4.489 4.120 -0.001 0.000 0.282 430 V C -0.628 175.441 176.094 -0.040 0.000 1.014 430 V CA -0.547 61.690 62.300 -0.106 0.000 0.838 430 V CB 0.850 32.777 31.823 0.173 0.000 1.018 430 V HN 0.972 nan 8.190 nan 0.000 0.432 431 E N 3.268 123.420 120.200 -0.079 0.000 2.460 431 E HA 0.869 5.219 4.350 -0.001 0.000 0.277 431 E C 0.094 176.729 176.600 0.058 0.000 1.010 431 E CA -0.549 55.862 56.400 0.019 0.000 0.838 431 E CB 2.206 31.929 29.700 0.038 0.000 1.448 431 E HN 1.108 nan 8.360 nan 0.000 0.462 432 G N -1.257 107.585 108.800 0.070 0.000 2.796 432 G HA2 0.187 4.147 3.960 -0.001 0.000 0.571 432 G HA3 0.187 4.147 3.960 -0.001 0.000 0.571 432 G C 0.796 175.717 174.900 0.035 0.000 1.370 432 G CA 0.539 45.681 45.100 0.069 0.000 0.856 432 G HN 1.853 nan 8.290 nan 0.000 0.538 433 G N -1.375 107.444 108.800 0.031 0.000 2.234 433 G HA2 0.413 4.373 3.960 -0.001 0.000 0.260 433 G HA3 0.413 4.373 3.960 -0.001 0.000 0.260 433 G C 1.781 176.679 174.900 -0.004 0.000 0.987 433 G CA 0.929 46.034 45.100 0.008 0.000 0.625 433 G HN 3.313 nan 8.290 nan 0.000 0.532 434 G N -1.509 107.294 108.800 0.006 0.000 2.877 434 G HA2 0.273 4.232 3.960 -0.001 0.000 0.279 434 G HA3 0.273 4.232 3.960 -0.001 0.000 0.279 434 G C -0.001 174.886 174.900 -0.023 0.000 1.431 434 G CA 0.494 45.596 45.100 0.003 0.000 0.883 434 G HN 1.756 nan 8.290 nan 0.000 0.547 435 S N -1.190 114.499 115.700 -0.019 0.000 2.880 435 S HA 0.846 5.316 4.470 -0.001 0.000 0.308 435 S C 0.113 174.695 174.600 -0.029 0.000 1.195 435 S CA -0.088 58.081 58.200 -0.052 0.000 0.866 435 S CB 1.561 64.746 63.200 -0.026 0.000 1.254 435 S HN 1.747 nan 8.310 nan 0.000 0.571 436 I N -0.849 119.703 120.570 -0.030 0.000 3.600 436 I HA 0.659 4.829 4.170 -0.001 0.000 0.302 436 I C -1.179 175.010 176.117 0.119 0.000 1.175 436 I CA -0.790 60.520 61.300 0.017 0.000 1.059 436 I CB 1.067 39.058 38.000 -0.016 0.000 1.359 436 I HN 0.663 nan 8.210 nan 0.000 0.468 437 T N 2.085 116.713 114.554 0.123 0.000 2.829 437 T HA 0.744 5.094 4.350 -0.001 0.000 0.282 437 T C -0.329 174.504 174.700 0.223 0.000 0.990 437 T CA -0.316 61.884 62.100 0.166 0.000 1.028 437 T CB 0.684 69.595 68.868 0.073 0.000 0.951 437 T HN 0.971 nan 8.240 nan 0.000 0.460 438 H N -0.268 118.799 119.070 -0.006 0.000 2.967 438 H HA 0.544 5.099 4.556 -0.000 0.000 0.318 438 H C -0.321 175.011 175.328 0.008 0.000 1.375 438 H CA -0.785 55.252 56.048 -0.018 0.000 1.132 438 H CB 0.779 30.510 29.762 -0.051 0.000 1.848 438 H HN 0.578 nan 8.280 nan 0.000 0.524 439 S N -0.020 115.643 115.700 -0.062 0.000 2.628 439 S HA 0.252 4.722 4.470 -0.001 0.000 0.246 439 S C -0.021 174.592 174.600 0.021 0.000 1.062 439 S CA -0.345 57.810 58.200 -0.074 0.000 1.028 439 S CB 0.379 63.573 63.200 -0.010 0.000 0.985 439 S HN 0.545 nan 8.310 nan 0.000 0.551 440 N N 2.015 120.741 118.700 0.044 0.000 2.240 440 N HA 0.595 5.335 4.740 -0.001 0.000 0.302 440 N C -1.532 173.977 175.510 -0.002 0.000 1.106 440 N CA -0.211 52.821 53.050 -0.030 0.000 0.778 440 N CB 2.250 40.694 38.487 -0.071 0.000 1.431 440 N HN 0.409 nan 8.380 nan 0.000 0.479 441 S N -0.562 115.069 115.700 -0.115 0.000 2.614 441 S HA 0.413 4.883 4.470 -0.001 0.000 0.288 441 S C -0.797 173.723 174.600 -0.134 0.000 1.137 441 S CA -0.935 57.177 58.200 -0.146 0.000 0.992 441 S CB 2.199 65.363 63.200 -0.060 0.000 1.026 441 S HN 0.489 nan 8.310 nan 0.000 0.486 442 K N 2.824 123.079 120.400 -0.242 0.000 2.240 442 K HA 0.454 4.774 4.320 -0.001 0.000 0.271 442 K C -1.590 174.892 176.600 -0.197 0.000 1.018 442 K CA -0.543 55.674 56.287 -0.117 0.000 0.874 442 K CB 0.635 33.063 32.500 -0.120 0.000 1.098 442 K HN 0.699 nan 8.250 nan 0.000 0.458 443 W N 5.433 126.532 121.300 -0.336 0.000 2.512 443 W HA 0.368 5.027 4.660 -0.001 0.000 0.335 443 W C -1.982 174.327 176.519 -0.351 0.000 1.088 443 W CA -2.029 55.023 57.345 -0.487 0.000 1.236 443 W CB 0.689 29.430 29.460 -1.198 0.000 1.307 443 W HN 0.479 nan 8.180 nan 0.000 0.567 444 P HA 0.411 nan 4.420 nan 0.000 0.281 444 P C -0.927 176.451 177.300 0.131 0.000 1.281 444 P CA -0.489 62.651 63.100 0.067 0.000 0.811 444 P CB 0.962 32.701 31.700 0.064 0.000 1.154 445 A N 1.732 124.650 122.820 0.163 0.000 2.409 445 A HA 0.524 4.844 4.320 -0.001 0.000 0.262 445 A C 0.242 177.963 177.584 0.228 0.000 1.113 445 A CA -0.070 52.104 52.037 0.228 0.000 0.790 445 A CB -0.636 18.475 19.000 0.185 0.000 1.046 445 A HN 0.486 nan 8.150 nan 0.000 0.496 446 M N 1.682 121.458 119.600 0.294 0.000 2.457 446 M HA 0.379 4.859 4.480 -0.001 0.000 0.300 446 M C -0.691 175.779 176.300 0.284 0.000 1.141 446 M CA -0.189 55.276 55.300 0.275 0.000 0.901 446 M CB 2.692 35.481 32.600 0.315 0.000 1.687 446 M HN 0.522 nan 8.290 nan 0.000 0.449 447 T N 2.252 116.961 114.554 0.260 0.000 2.770 447 T HA 0.588 4.937 4.350 -0.001 0.000 0.283 447 T C -0.585 174.302 174.700 0.311 0.000 0.988 447 T CA -0.546 61.724 62.100 0.284 0.000 0.957 447 T CB 1.231 70.251 68.868 0.254 0.000 0.930 447 T HN 0.394 nan 8.240 nan 0.000 0.443 448 V N 3.612 123.730 119.914 0.341 0.000 2.435 448 V HA 0.661 4.780 4.120 -0.001 0.000 0.290 448 V C -0.035 176.303 176.094 0.407 0.000 1.030 448 V CA -0.513 62.014 62.300 0.379 0.000 0.881 448 V CB 1.813 33.862 31.823 0.376 0.000 0.983 448 V HN 1.000 nan 8.190 nan 0.000 0.445 449 S N 3.458 119.440 115.700 0.471 0.000 2.667 449 S HA 0.991 5.461 4.470 -0.001 0.000 0.292 449 S C -1.261 173.678 174.600 0.566 0.000 1.126 449 S CA -0.768 57.644 58.200 0.353 0.000 0.881 449 S CB 2.214 65.665 63.200 0.417 0.000 1.132 449 S HN 0.930 nan 8.310 nan 0.000 0.492 450 Y N -3.356 116.978 120.300 0.058 0.000 2.755 450 Y HA 0.449 4.999 4.550 -0.000 0.000 0.368 450 Y C -3.755 171.839 175.900 -0.511 0.000 1.177 450 Y CA -1.933 55.974 58.100 -0.321 0.000 1.290 450 Y CB -0.467 37.756 38.460 -0.395 0.000 1.415 450 Y HN 0.385 nan 8.280 nan 0.000 0.501 451 P HA 0.096 nan 4.420 nan 0.000 0.264 451 P C -0.726 176.255 177.300 -0.532 0.000 1.183 451 P CA 0.210 62.931 63.100 -0.631 0.000 0.763 451 P CB 0.508 31.922 31.700 -0.476 0.000 0.807 452 R N 2.377 122.598 120.500 -0.465 0.000 2.474 452 R HA 0.437 4.777 4.340 -0.001 0.000 0.295 452 R C -0.177 175.961 176.300 -0.270 0.000 0.980 452 R CA -0.583 55.276 56.100 -0.401 0.000 0.934 452 R CB 0.788 30.873 30.300 -0.359 0.000 1.101 452 R HN 0.373 nan 8.270 nan 0.000 0.469 453 S N 4.601 120.103 115.700 -0.331 0.000 2.505 453 S HA 0.241 4.711 4.470 -0.001 0.000 0.276 453 S C -0.125 174.422 174.600 -0.089 0.000 1.274 453 S CA -0.605 57.418 58.200 -0.296 0.000 1.053 453 S CB 0.052 63.067 63.200 -0.308 0.000 0.919 453 S HN 0.492 nan 8.310 nan 0.000 0.490 454 F N 2.787 122.686 119.950 -0.084 0.000 3.168 454 F HA 0.883 5.410 4.527 -0.000 0.000 0.237 454 F C 0.226 176.030 175.800 0.005 0.000 1.560 454 F CA -0.134 57.852 58.000 -0.025 0.000 0.948 454 F CB 0.335 39.330 39.000 -0.009 0.000 1.885 454 F HN 0.731 nan 8.300 nan 0.000 0.360 455 T N 0.000 115.109 114.554 0.925 0.000 3.816 455 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 455 T CA 0.000 62.414 62.100 0.524 0.000 1.349 455 T CB 0.000 68.984 68.868 0.194 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658