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 2oj5_1_B DATA FIRST_RESID 293 DATA SEQUENCE SPNLRYPIAD VSGGIGMSPN YRFRQSMWIG IVSYSGSGLN WRVQVNSDIF DATA SEQUENCE IVDDYIHICL PAFDGFSIAD GGDLSLNFVT GLLPPLLTGD TEPAFHNDVV DATA SEQUENCE TYGAQTVAIG LSSGGTPQYM SKNLWVEQWQ DGVLRLRVEG GGSITHSNSK DATA SEQUENCE WPAMTVSYPR SFT 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 293 S HA 0.000 nan 4.470 nan 0.000 0.327 293 S C 0.000 174.605 174.600 0.009 0.000 1.055 293 S CA 0.000 58.204 58.200 0.007 0.000 1.107 293 S CB 0.000 63.205 63.200 0.009 0.000 0.593 294 P HA -0.039 nan 4.420 nan 0.000 0.221 294 P C 1.272 178.576 177.300 0.006 0.000 1.150 294 P CA 0.784 63.888 63.100 0.007 0.000 0.800 294 P CB -0.029 31.674 31.700 0.005 0.000 0.787 295 N N -0.213 118.489 118.700 0.003 0.000 2.571 295 N HA -0.059 4.912 4.740 0.386 0.000 0.189 295 N C 0.206 175.715 175.510 -0.002 0.000 1.154 295 N CA 0.543 53.593 53.050 0.000 0.000 0.907 295 N CB -0.576 37.909 38.487 -0.002 0.000 0.977 295 N HN 0.220 nan 8.380 nan 0.000 0.449 296 L N 0.604 121.828 121.223 0.001 0.000 2.331 296 L HA 0.498 5.069 4.340 0.386 0.000 0.275 296 L C 0.131 177.006 176.870 0.008 0.000 1.022 296 L CA -0.854 53.985 54.840 -0.003 0.000 0.812 296 L CB 1.509 43.567 42.059 -0.002 0.000 1.257 296 L HN -0.106 nan 8.230 nan 0.000 0.435 297 R N 2.132 122.631 120.500 -0.002 0.000 2.483 297 R HA 0.229 4.801 4.340 0.386 0.000 0.303 297 R C -1.026 175.282 176.300 0.013 0.000 0.987 297 R CA -0.906 55.206 56.100 0.021 0.000 0.881 297 R CB 1.741 32.047 30.300 0.009 0.000 1.177 297 R HN 0.466 nan 8.270 nan 0.000 0.451 298 Y N 5.666 125.932 120.300 -0.056 0.000 2.969 298 Y HA -0.069 4.480 4.550 -0.002 0.000 0.339 298 Y C -0.872 174.941 175.900 -0.146 0.000 1.272 298 Y CA -0.242 57.810 58.100 -0.080 0.000 1.577 298 Y CB 0.665 39.102 38.460 -0.038 0.000 1.234 298 Y HN 0.462 nan 8.280 nan 0.000 0.590 299 P HA 0.065 nan 4.420 nan 0.000 0.257 299 P C -0.444 176.488 177.300 -0.613 0.000 1.281 299 P CA 0.364 62.668 63.100 -1.327 0.000 0.826 299 P CB 0.099 30.779 31.700 -1.700 0.000 1.237 300 I N 1.194 121.550 120.570 -0.355 0.000 2.529 300 I HA 0.431 4.833 4.170 0.386 0.000 0.284 300 I C 0.738 176.799 176.117 -0.093 0.000 1.082 300 I CA -0.869 60.316 61.300 -0.190 0.000 1.406 300 I CB 0.338 38.257 38.000 -0.136 0.000 1.405 300 I HN -0.013 nan 8.210 nan 0.000 0.548 301 A N 5.303 128.090 122.820 -0.055 0.000 2.612 301 A HA 0.345 4.896 4.320 0.386 0.000 0.293 301 A C -0.838 176.748 177.584 0.002 0.000 1.075 301 A CA -0.736 51.300 52.037 -0.001 0.000 0.680 301 A CB 1.353 20.373 19.000 0.034 0.000 1.279 301 A HN 0.658 nan 8.150 nan 0.000 0.411 302 D N 1.222 121.631 120.400 0.015 0.000 2.382 302 D HA 0.330 5.202 4.640 0.386 0.000 0.259 302 D C -0.926 175.384 176.300 0.017 0.000 1.224 302 D CA 0.673 54.681 54.000 0.013 0.000 0.894 302 D CB 0.787 41.596 40.800 0.015 0.000 1.127 302 D HN 0.170 nan 8.370 nan 0.000 0.487 303 V N 3.713 123.634 119.914 0.012 0.000 2.407 303 V HA 0.072 4.424 4.120 0.386 0.000 0.291 303 V C 0.537 176.638 176.094 0.013 0.000 1.018 303 V CA -0.504 61.806 62.300 0.015 0.000 0.842 303 V CB 1.297 33.128 31.823 0.014 0.000 0.996 303 V HN 0.806 nan 8.190 nan 0.000 0.426 304 S N 3.016 118.725 115.700 0.015 0.000 3.427 304 S HA -0.200 4.502 4.470 0.386 0.000 0.373 304 S C 1.270 175.876 174.600 0.009 0.000 0.973 304 S CA 1.231 59.438 58.200 0.012 0.000 1.218 304 S CB -1.706 61.501 63.200 0.011 0.000 0.912 304 S HN 2.686 nan 8.310 nan 0.000 0.483 305 G N -1.684 107.122 108.800 0.009 0.000 2.176 305 G HA2 0.113 4.304 3.960 0.386 0.000 0.253 305 G HA3 0.113 4.304 3.960 0.386 0.000 0.253 305 G C 0.792 175.694 174.900 0.004 0.000 0.979 305 G CA 0.425 45.529 45.100 0.007 0.000 0.641 305 G HN 2.034 nan 8.290 nan 0.000 0.530 306 G N -1.064 107.738 108.800 0.003 0.000 3.211 306 G HA2 0.701 4.893 3.960 0.386 0.000 0.262 306 G HA3 0.701 4.893 3.960 0.386 0.000 0.262 306 G C -0.504 174.395 174.900 -0.002 0.000 1.352 306 G CA -0.940 44.160 45.100 0.000 0.000 1.004 306 G HN 0.600 nan 8.290 nan 0.000 0.559 307 I N 1.246 121.812 120.570 -0.007 0.000 2.312 307 I HA 0.546 4.947 4.170 0.386 0.000 0.290 307 I C 0.783 176.890 176.117 -0.017 0.000 1.008 307 I CA -0.217 61.075 61.300 -0.013 0.000 1.226 307 I CB 1.223 39.213 38.000 -0.018 0.000 1.371 307 I HN 0.607 nan 8.210 nan 0.000 0.468 308 G N 5.745 114.533 108.800 -0.020 0.000 3.166 308 G HA2 0.629 4.821 3.960 0.386 0.000 0.267 308 G HA3 0.629 4.821 3.960 0.386 0.000 0.267 308 G C -1.324 173.550 174.900 -0.043 0.000 1.256 308 G CA -0.726 44.361 45.100 -0.021 0.000 0.859 308 G HN 0.460 nan 8.290 nan 0.000 0.590 309 M N 1.380 120.961 119.600 -0.031 0.000 2.227 309 M HA 0.523 5.235 4.480 0.386 0.000 0.335 309 M C 0.284 176.578 176.300 -0.010 0.000 1.053 309 M CA -0.528 54.739 55.300 -0.055 0.000 0.973 309 M CB 1.653 34.248 32.600 -0.008 0.000 1.623 309 M HN 0.524 nan 8.290 nan 0.000 0.434 310 S N 5.763 121.432 115.700 -0.052 0.000 2.596 310 S HA 0.102 4.804 4.470 0.386 0.000 0.298 310 S C -1.842 172.833 174.600 0.126 0.000 1.255 310 S CA -0.860 57.367 58.200 0.045 0.000 1.083 310 S CB 0.444 63.677 63.200 0.055 0.000 0.837 310 S HN 0.606 nan 8.310 nan 0.000 0.499 311 P HA -0.113 nan 4.420 nan 0.000 0.217 311 P C 1.257 178.663 177.300 0.177 0.000 1.148 311 P CA 1.072 64.256 63.100 0.140 0.000 0.828 311 P CB 0.027 31.796 31.700 0.116 0.000 0.783 312 N N -1.437 117.384 118.700 0.202 0.000 2.166 312 N HA -0.230 4.741 4.740 0.386 0.000 0.186 312 N C 1.739 177.403 175.510 0.257 0.000 1.019 312 N CA 1.001 54.178 53.050 0.212 0.000 0.856 312 N CB -0.821 37.807 38.487 0.234 0.000 0.993 312 N HN 0.058 nan 8.380 nan 0.000 0.426 313 Y N 0.941 121.334 120.300 0.156 0.000 2.200 313 Y HA -0.005 4.775 4.550 0.384 0.000 0.290 313 Y C 2.007 177.941 175.900 0.056 0.000 1.137 313 Y CA 1.508 59.641 58.100 0.055 0.000 1.163 313 Y CB -0.124 38.190 38.460 -0.243 0.000 0.988 313 Y HN 0.031 nan 8.280 nan 0.000 0.518 314 R N -1.368 119.159 120.500 0.046 0.000 2.090 314 R HA -0.005 4.567 4.340 0.386 0.000 0.228 314 R C -0.527 175.840 176.300 0.112 0.000 1.110 314 R CA 1.129 57.226 56.100 -0.005 0.000 0.973 314 R CB -0.107 30.255 30.300 0.103 0.000 0.869 314 R HN 0.277 nan 8.270 nan 0.000 0.440 315 F N 0.200 120.145 119.950 -0.008 0.000 2.623 315 F HA 0.405 5.163 4.527 0.385 0.000 0.323 315 F C -1.405 174.437 175.800 0.070 0.000 1.158 315 F CA -0.976 57.044 58.000 0.033 0.000 1.030 315 F CB 1.430 40.452 39.000 0.037 0.000 1.280 315 F HN -0.325 nan 8.300 nan 0.000 0.474 316 R N 4.831 124.934 120.500 -0.662 0.000 2.564 316 R HA 0.390 4.962 4.340 0.386 0.000 0.284 316 R C -1.762 174.101 176.300 -0.728 0.000 1.031 316 R CA -0.674 55.101 56.100 -0.541 0.000 0.904 316 R CB 2.390 32.554 30.300 -0.227 0.000 1.199 316 R HN 0.881 nan 8.270 nan 0.000 0.443 317 Q N 2.088 121.557 119.800 -0.553 0.000 2.342 317 Q HA 0.516 5.088 4.340 0.386 0.000 0.267 317 Q C -1.407 174.424 176.000 -0.281 0.000 1.038 317 Q CA -0.326 55.227 55.803 -0.417 0.000 0.832 317 Q CB 2.213 30.846 28.738 -0.176 0.000 1.323 317 Q HN 0.592 nan 8.270 nan 0.000 0.448 318 S N 2.745 118.252 115.700 -0.322 0.000 2.880 318 S HA 0.764 5.466 4.470 0.386 0.000 0.308 318 S C -1.699 172.793 174.600 -0.180 0.000 1.195 318 S CA -0.751 57.331 58.200 -0.196 0.000 0.866 318 S CB 1.495 64.598 63.200 -0.161 0.000 1.254 318 S HN 0.724 nan 8.310 nan 0.000 0.571 319 M N 1.292 120.850 119.600 -0.070 0.000 2.465 319 M HA 0.475 5.187 4.480 0.386 0.000 0.284 319 M C -2.585 173.802 176.300 0.145 0.000 1.212 319 M CA -0.455 54.848 55.300 0.005 0.000 0.910 319 M CB 2.014 34.610 32.600 -0.007 0.000 1.725 319 M HN 0.764 nan 8.290 nan 0.000 0.477 320 W N 6.582 127.879 121.300 -0.005 0.000 2.554 320 W HA 0.647 5.539 4.660 0.386 0.000 0.324 320 W C -2.140 174.414 176.519 0.058 0.000 1.018 320 W CA -0.689 56.692 57.345 0.060 0.000 1.243 320 W CB 0.846 30.405 29.460 0.165 0.000 1.345 320 W HN 0.447 nan 8.180 nan 0.000 0.441 321 I N 7.973 128.349 120.570 -0.323 0.000 2.330 321 I HA 0.707 5.109 4.170 0.386 0.000 0.286 321 I C 0.707 176.359 176.117 -0.775 0.000 1.025 321 I CA -0.317 60.700 61.300 -0.472 0.000 1.197 321 I CB 0.312 38.186 38.000 -0.210 0.000 1.358 321 I HN 0.600 nan 8.210 nan 0.000 0.467 322 G N 6.642 114.722 108.800 -1.200 0.000 2.554 322 G HA2 0.536 4.727 3.960 0.386 0.000 0.306 322 G HA3 0.536 4.727 3.960 0.386 0.000 0.306 322 G C -1.477 172.923 174.900 -0.834 0.000 1.320 322 G CA -0.532 43.900 45.100 -1.113 0.000 0.800 322 G HN 0.167 nan 8.290 nan 0.000 0.481 323 I N 1.333 121.712 120.570 -0.317 0.000 2.339 323 I HA 0.405 4.807 4.170 0.386 0.000 0.290 323 I C 0.012 176.132 176.117 0.005 0.000 0.994 323 I CA -0.819 60.393 61.300 -0.147 0.000 1.191 323 I CB 1.057 39.021 38.000 -0.060 0.000 1.343 323 I HN 0.106 nan 8.210 nan 0.000 0.458 324 V N 5.931 125.775 119.914 -0.117 0.000 2.407 324 V HA 0.434 4.786 4.120 0.386 0.000 0.278 324 V C 0.378 176.359 176.094 -0.189 0.000 1.037 324 V CA -0.417 61.790 62.300 -0.154 0.000 0.900 324 V CB 1.455 33.034 31.823 -0.406 0.000 0.983 324 V HN 0.903 nan 8.190 nan 0.000 0.459 325 S N 4.611 120.188 115.700 -0.205 0.000 2.561 325 S HA 0.661 5.362 4.470 0.386 0.000 0.303 325 S C -1.157 173.204 174.600 -0.398 0.000 1.110 325 S CA -0.707 57.346 58.200 -0.244 0.000 1.034 325 S CB 1.268 64.368 63.200 -0.166 0.000 1.010 325 S HN 0.611 nan 8.310 nan 0.000 0.482 326 Y N 2.423 122.211 120.300 -0.853 0.000 2.323 326 Y HA 0.664 5.446 4.550 0.386 0.000 0.331 326 Y C -0.117 175.408 175.900 -0.625 0.000 1.092 326 Y CA -0.113 57.421 58.100 -0.942 0.000 1.150 326 Y CB 1.656 39.036 38.460 -1.799 0.000 1.200 326 Y HN 0.869 nan 8.280 nan 0.000 0.472 327 S N 3.786 118.825 115.700 -1.103 0.000 2.619 327 S HA 0.794 5.496 4.470 0.386 0.000 0.280 327 S C -1.016 173.094 174.600 -0.817 0.000 1.150 327 S CA -0.028 57.747 58.200 -0.708 0.000 0.978 327 S CB 0.752 63.716 63.200 -0.394 0.000 1.041 327 S HN 1.245 nan 8.310 nan 0.000 0.485 328 G N 1.638 110.183 108.800 -0.424 0.000 2.728 328 G HA2 0.486 4.678 3.960 0.386 0.000 0.294 328 G HA3 0.486 4.678 3.960 0.386 0.000 0.294 328 G C -0.239 174.675 174.900 0.024 0.000 1.398 328 G CA -0.263 44.732 45.100 -0.176 0.000 1.183 328 G HN 1.254 nan 8.290 nan 0.000 0.578 329 S N -0.125 115.577 115.700 0.004 0.000 3.559 329 S HA -0.068 4.634 4.470 0.386 0.000 0.369 329 S C 1.924 176.549 174.600 0.041 0.000 0.987 329 S CA 2.107 60.327 58.200 0.033 0.000 1.187 329 S CB -1.190 62.048 63.200 0.063 0.000 0.914 329 S HN 2.825 nan 8.310 nan 0.000 0.480 330 G N -0.909 107.901 108.800 0.017 0.000 2.179 330 G HA2 -0.294 3.898 3.960 0.386 0.000 0.260 330 G HA3 -0.294 3.898 3.960 0.386 0.000 0.260 330 G C -0.032 174.901 174.900 0.054 0.000 0.977 330 G CA 0.351 45.465 45.100 0.023 0.000 0.641 330 G HN 0.719 nan 8.290 nan 0.000 0.533 331 L N 0.917 122.198 121.223 0.098 0.000 2.289 331 L HA 0.533 5.104 4.340 0.386 0.000 0.285 331 L C -0.126 176.825 176.870 0.134 0.000 1.049 331 L CA -0.712 54.239 54.840 0.185 0.000 0.804 331 L CB 1.151 43.407 42.059 0.328 0.000 1.195 331 L HN 0.088 nan 8.230 nan 0.000 0.428 332 N N 4.652 123.440 118.700 0.147 0.000 2.336 332 N HA 0.535 5.507 4.740 0.386 0.000 0.290 332 N C -1.621 174.012 175.510 0.204 0.000 1.058 332 N CA -0.519 52.553 53.050 0.036 0.000 0.865 332 N CB 2.910 41.399 38.487 0.004 0.000 1.581 332 N HN 0.633 nan 8.380 nan 0.000 0.480 333 W N 0.676 122.093 121.300 0.195 0.000 3.066 333 W HA 0.534 5.425 4.660 0.386 0.000 0.330 333 W C -1.314 175.284 176.519 0.131 0.000 1.253 333 W CA -0.882 56.576 57.345 0.188 0.000 1.187 333 W CB 1.380 31.053 29.460 0.354 0.000 1.434 333 W HN 0.418 nan 8.180 nan 0.000 0.572 334 R N 0.741 121.549 120.500 0.513 0.000 2.740 334 R HA 0.855 5.427 4.340 0.386 0.000 0.273 334 R C -2.432 174.034 176.300 0.277 0.000 0.998 334 R CA -0.890 55.393 56.100 0.305 0.000 0.900 334 R CB 2.486 32.836 30.300 0.085 0.000 1.223 334 R HN 0.415 nan 8.270 nan 0.000 0.466 335 V N 1.147 121.120 119.914 0.098 0.000 2.888 335 V HA 0.266 4.618 4.120 0.386 0.000 0.309 335 V C -0.974 175.027 176.094 -0.156 0.000 1.114 335 V CA -0.778 61.508 62.300 -0.022 0.000 0.940 335 V CB 2.347 34.135 31.823 -0.059 0.000 1.021 335 V HN 0.886 nan 8.190 nan 0.000 0.426 336 Q N 3.348 123.067 119.800 -0.135 0.000 2.288 336 Q HA 0.636 5.207 4.340 0.386 0.000 0.254 336 Q C -0.959 174.909 176.000 -0.219 0.000 0.932 336 Q CA -0.340 55.343 55.803 -0.201 0.000 0.902 336 Q CB 1.688 30.334 28.738 -0.152 0.000 1.203 336 Q HN 0.844 nan 8.270 nan 0.000 0.415 337 V N 1.026 120.753 119.914 -0.311 0.000 2.823 337 V HA 0.616 4.968 4.120 0.386 0.000 0.312 337 V C -1.220 174.723 176.094 -0.251 0.000 1.072 337 V CA -1.155 61.018 62.300 -0.212 0.000 0.937 337 V CB 2.122 33.857 31.823 -0.146 0.000 1.013 337 V HN 0.785 nan 8.190 nan 0.000 0.430 338 N N 2.428 121.062 118.700 -0.110 0.000 2.476 338 N HA 0.678 5.650 4.740 0.386 0.000 0.257 338 N C -0.517 175.003 175.510 0.017 0.000 0.970 338 N CA -0.218 52.781 53.050 -0.084 0.000 0.938 338 N CB 1.684 40.140 38.487 -0.052 0.000 1.144 338 N HN 1.073 nan 8.380 nan 0.000 0.500 339 S N 0.686 116.426 115.700 0.065 0.000 2.536 339 S HA 0.524 5.226 4.470 0.386 0.000 0.298 339 S C -0.785 173.886 174.600 0.117 0.000 1.083 339 S CA -0.985 57.315 58.200 0.166 0.000 0.995 339 S CB 1.785 65.188 63.200 0.339 0.000 1.058 339 S HN 0.210 nan 8.310 nan 0.000 0.488 340 D N 1.248 121.691 120.400 0.073 0.000 2.304 340 D HA 0.490 5.361 4.640 0.386 0.000 0.247 340 D C -0.360 175.841 176.300 -0.164 0.000 1.089 340 D CA -0.022 53.912 54.000 -0.109 0.000 0.910 340 D CB 0.872 41.587 40.800 -0.142 0.000 1.199 340 D HN 0.568 nan 8.370 nan 0.000 0.426 341 I N 1.921 122.262 120.570 -0.380 0.000 2.465 341 I HA 0.331 4.733 4.170 0.386 0.000 0.291 341 I C -0.906 174.858 176.117 -0.588 0.000 1.014 341 I CA -0.772 60.346 61.300 -0.302 0.000 1.093 341 I CB 1.256 39.149 38.000 -0.177 0.000 1.267 341 I HN 0.092 nan 8.210 nan 0.000 0.431 342 F N 6.309 126.273 119.950 0.024 0.000 2.493 342 F HA 0.550 5.306 4.527 0.382 0.000 0.329 342 F C -0.112 175.680 175.800 -0.013 0.000 1.126 342 F CA -0.540 57.450 58.000 -0.018 0.000 0.937 342 F CB 1.564 40.639 39.000 0.126 0.000 1.146 342 F HN 0.125 nan 8.300 nan 0.000 0.442 343 I N 4.204 124.781 120.570 0.012 0.000 2.362 343 I HA 0.545 4.947 4.170 0.386 0.000 0.289 343 I C -1.021 175.099 176.117 0.004 0.000 0.994 343 I CA -0.794 60.487 61.300 -0.031 0.000 1.158 343 I CB 1.557 39.486 38.000 -0.119 0.000 1.315 343 I HN 0.216 nan 8.210 nan 0.000 0.451 344 V N 5.883 125.841 119.914 0.073 0.000 2.524 344 V HA 0.331 4.683 4.120 0.386 0.000 0.297 344 V C -0.160 175.900 176.094 -0.056 0.000 1.035 344 V CA -0.589 61.753 62.300 0.070 0.000 0.867 344 V CB 1.338 33.295 31.823 0.224 0.000 1.004 344 V HN 0.862 nan 8.190 nan 0.000 0.426 345 D N 2.751 122.905 120.400 -0.411 0.000 3.287 345 D HA -0.240 4.631 4.640 0.386 0.000 0.177 345 D C 0.557 176.612 176.300 -0.409 0.000 1.205 345 D CA 1.652 55.176 54.000 -0.793 0.000 1.054 345 D CB -0.164 40.485 40.800 -0.253 0.000 0.550 345 D HN 0.709 nan 8.370 nan 0.000 0.595 346 D N 0.258 120.548 120.400 -0.183 0.000 2.370 346 D HA 0.079 4.950 4.640 0.386 0.000 0.230 346 D C -0.163 175.888 176.300 -0.415 0.000 1.143 346 D CA 0.323 54.186 54.000 -0.229 0.000 0.834 346 D CB -0.133 40.524 40.800 -0.239 0.000 0.944 346 D HN 0.234 nan 8.370 nan 0.000 0.504 347 Y N 0.144 120.335 120.300 -0.182 0.000 2.468 347 Y HA 0.451 5.232 4.550 0.386 0.000 0.342 347 Y C 0.197 175.828 175.900 -0.449 0.000 1.021 347 Y CA -0.977 56.937 58.100 -0.310 0.000 1.079 347 Y CB 2.227 40.519 38.460 -0.280 0.000 1.226 347 Y HN -0.193 nan 8.280 nan 0.000 0.460 348 I N 3.132 123.397 120.570 -0.509 0.000 2.493 348 I HA 0.401 4.803 4.170 0.386 0.000 0.298 348 I C -1.130 174.582 176.117 -0.676 0.000 0.998 348 I CA -0.661 60.304 61.300 -0.557 0.000 1.137 348 I CB 0.896 38.520 38.000 -0.626 0.000 1.310 348 I HN 0.645 nan 8.210 nan 0.000 0.445 349 H N 7.726 126.763 119.070 -0.054 0.000 2.589 349 H HA 0.411 5.197 4.556 0.385 0.000 0.335 349 H C -1.115 174.277 175.328 0.107 0.000 1.019 349 H CA -0.509 55.583 56.048 0.074 0.000 1.213 349 H CB 1.905 31.776 29.762 0.182 0.000 1.472 349 H HN 0.404 nan 8.280 nan 0.000 0.508 350 I N 2.838 123.556 120.570 0.247 0.000 2.328 350 I HA 0.115 4.517 4.170 0.386 0.000 0.287 350 I C 0.108 176.412 176.117 0.313 0.000 1.012 350 I CA -0.172 61.284 61.300 0.261 0.000 1.195 350 I CB 0.746 38.932 38.000 0.311 0.000 1.350 350 I HN 0.482 nan 8.210 nan 0.000 0.464 351 C N 7.530 127.010 119.300 0.301 0.000 2.145 351 C HA 0.396 5.087 4.460 0.386 0.000 0.374 351 C C 0.621 175.780 174.990 0.282 0.000 1.035 351 C CA -0.886 58.310 59.018 0.298 0.000 1.431 351 C CB -1.686 26.251 27.740 0.329 0.000 1.789 351 C HN 0.562 nan 8.230 nan 0.000 0.483 352 L N 6.095 127.502 121.223 0.307 0.000 2.380 352 L HA 0.307 4.878 4.340 0.386 0.000 0.273 352 L C -1.592 175.452 176.870 0.290 0.000 1.138 352 L CA -1.035 54.001 54.840 0.328 0.000 0.832 352 L CB 0.482 42.776 42.059 0.392 0.000 1.124 352 L HN 0.319 nan 8.230 nan 0.000 0.454 353 P HA 0.182 nan 4.420 nan 0.000 0.276 353 P C -0.791 176.678 177.300 0.281 0.000 1.261 353 P CA -0.618 62.619 63.100 0.229 0.000 0.800 353 P CB 0.840 32.648 31.700 0.180 0.000 1.066 354 A N 1.213 124.141 122.820 0.181 0.000 2.520 354 A HA 0.448 5.000 4.320 0.386 0.000 0.235 354 A C -0.042 177.656 177.584 0.189 0.000 1.065 354 A CA 0.400 52.502 52.037 0.108 0.000 0.764 354 A CB -1.017 18.020 19.000 0.061 0.000 1.002 354 A HN 0.552 nan 8.150 nan 0.000 0.502 355 F N -0.897 119.125 119.950 0.120 0.000 2.686 355 F HA 0.682 5.441 4.527 0.386 0.000 0.311 355 F C -1.188 174.637 175.800 0.042 0.000 1.128 355 F CA -1.523 56.503 58.000 0.043 0.000 0.946 355 F CB 1.262 40.259 39.000 -0.005 0.000 1.336 355 F HN 0.361 nan 8.300 nan 0.000 0.457 356 D N 0.732 121.232 120.400 0.166 0.000 2.278 356 D HA 0.589 5.460 4.640 0.386 0.000 0.245 356 D C -0.106 176.044 176.300 -0.251 0.000 1.052 356 D CA -0.058 53.910 54.000 -0.054 0.000 0.834 356 D CB 2.031 42.739 40.800 -0.153 0.000 1.194 356 D HN 0.990 nan 8.370 nan 0.000 0.481 357 G N 0.536 109.030 108.800 -0.510 0.000 3.251 357 G HA2 0.632 4.824 3.960 0.386 0.000 0.248 357 G HA3 0.632 4.824 3.960 0.386 0.000 0.248 357 G C -0.837 173.116 174.900 -1.578 0.000 1.320 357 G CA -0.436 43.793 45.100 -1.452 0.000 0.982 357 G HN 0.308 nan 8.290 nan 0.000 0.575 358 F N -0.381 118.598 119.950 -1.619 0.000 2.809 358 F HA 0.564 5.323 4.527 0.386 0.000 0.347 358 F C 1.190 176.857 175.800 -0.222 0.000 1.306 358 F CA -0.627 56.940 58.000 -0.722 0.000 1.084 358 F CB 0.061 38.749 39.000 -0.521 0.000 1.761 358 F HN 0.212 nan 8.300 nan 0.000 0.485 359 S N 1.563 117.425 115.700 0.270 0.000 2.549 359 S HA 0.377 5.079 4.470 0.386 0.000 0.286 359 S C -0.324 174.560 174.600 0.474 0.000 1.314 359 S CA -0.342 57.992 58.200 0.225 0.000 1.062 359 S CB -0.398 62.794 63.200 -0.012 0.000 0.865 359 S HN 0.411 nan 8.310 nan 0.000 0.498 360 I N -0.474 120.385 120.570 0.482 0.000 2.797 360 I HA 0.937 5.338 4.170 0.386 0.000 0.307 360 I C -0.060 176.273 176.117 0.360 0.000 1.033 360 I CA -1.403 60.046 61.300 0.248 0.000 1.071 360 I CB 1.746 39.730 38.000 -0.028 0.000 1.255 360 I HN 0.567 nan 8.210 nan 0.000 0.445 361 A N 2.445 125.525 122.820 0.435 0.000 2.248 361 A HA 0.369 4.921 4.320 0.386 0.000 0.316 361 A C 0.641 178.368 177.584 0.237 0.000 1.101 361 A CA -0.435 51.782 52.037 0.299 0.000 0.875 361 A CB 0.374 19.526 19.000 0.253 0.000 1.207 361 A HN 0.890 nan 8.150 nan 0.000 0.504 362 D N 0.043 120.539 120.400 0.160 0.000 2.133 362 D HA -0.043 4.829 4.640 0.386 0.000 0.195 362 D C 0.921 177.289 176.300 0.113 0.000 0.997 362 D CA 2.170 56.239 54.000 0.115 0.000 0.840 362 D CB -0.114 40.739 40.800 0.088 0.000 0.947 362 D HN 0.645 nan 8.370 nan 0.000 0.452 363 G N -1.452 107.416 108.800 0.115 0.000 2.571 363 G HA2 0.581 4.772 3.960 0.386 0.000 0.304 363 G HA3 0.581 4.772 3.960 0.386 0.000 0.304 363 G C -0.496 174.449 174.900 0.075 0.000 1.314 363 G CA -0.006 45.144 45.100 0.083 0.000 0.975 363 G HN 0.354 nan 8.290 nan 0.000 0.485 364 G N -0.113 108.697 108.800 0.018 0.000 2.488 364 G HA2 0.553 4.745 3.960 0.386 0.000 0.301 364 G HA3 0.553 4.745 3.960 0.386 0.000 0.301 364 G C -2.128 172.626 174.900 -0.243 0.000 1.339 364 G CA -0.684 44.314 45.100 -0.169 0.000 0.803 364 G HN 0.499 nan 8.290 nan 0.000 0.482 365 D N -0.246 119.882 120.400 -0.452 0.000 2.350 365 D HA 0.551 5.423 4.640 0.386 0.000 0.245 365 D C -1.002 175.091 176.300 -0.346 0.000 1.036 365 D CA -0.283 53.523 54.000 -0.325 0.000 0.848 365 D CB 2.796 43.425 40.800 -0.286 0.000 1.307 365 D HN 0.245 nan 8.370 nan 0.000 0.469 366 L N 1.372 122.499 121.223 -0.160 0.000 2.319 366 L HA 0.339 4.911 4.340 0.386 0.000 0.281 366 L C -0.759 176.014 176.870 -0.161 0.000 1.005 366 L CA -0.109 54.649 54.840 -0.137 0.000 0.828 366 L CB 1.378 43.432 42.059 -0.007 0.000 1.227 366 L HN 0.164 nan 8.230 nan 0.000 0.415 367 S N 5.559 121.135 115.700 -0.208 0.000 2.454 367 S HA 0.654 5.356 4.470 0.386 0.000 0.306 367 S C -0.617 173.850 174.600 -0.222 0.000 1.100 367 S CA -0.570 57.501 58.200 -0.215 0.000 1.087 367 S CB 1.166 64.234 63.200 -0.221 0.000 1.019 367 S HN 0.433 nan 8.310 nan 0.000 0.480 368 L N 3.332 124.349 121.223 -0.344 0.000 2.272 368 L HA 0.475 5.047 4.340 0.386 0.000 0.289 368 L C 0.019 176.454 176.870 -0.725 0.000 1.032 368 L CA -0.812 53.714 54.840 -0.524 0.000 0.810 368 L CB 0.724 42.187 42.059 -0.993 0.000 1.205 368 L HN 0.495 nan 8.230 nan 0.000 0.422 369 N N 2.575 121.116 118.700 -0.265 0.000 2.469 369 N HA 0.188 5.160 4.740 0.386 0.000 0.239 369 N C 0.093 175.587 175.510 -0.027 0.000 1.053 369 N CA -0.237 52.720 53.050 -0.154 0.000 0.937 369 N CB 0.414 38.919 38.487 0.030 0.000 1.163 369 N HN 0.316 nan 8.380 nan 0.000 0.509 370 F N 2.136 122.003 119.950 -0.139 0.000 2.797 370 F HA 0.115 4.877 4.527 0.392 0.000 0.302 370 F C 1.907 177.728 175.800 0.036 0.000 1.130 370 F CA -0.112 57.793 58.000 -0.159 0.000 1.387 370 F CB -0.190 38.705 39.000 -0.175 0.000 1.107 370 F HN 0.335 nan 8.300 nan 0.000 0.577 371 V N -0.490 119.531 119.914 0.180 0.000 2.490 371 V HA -0.166 4.186 4.120 0.386 0.000 0.250 371 V C 1.209 177.396 176.094 0.155 0.000 1.061 371 V CA 1.839 64.213 62.300 0.125 0.000 1.064 371 V CB -0.983 30.865 31.823 0.041 0.000 0.670 371 V HN 0.441 nan 8.190 nan 0.000 0.461 372 T N -3.619 111.068 114.554 0.222 0.000 2.916 372 T HA 0.638 5.220 4.350 0.386 0.000 0.292 372 T C 0.691 175.601 174.700 0.350 0.000 1.055 372 T CA 0.141 62.367 62.100 0.208 0.000 1.009 372 T CB 2.038 70.984 68.868 0.130 0.000 1.118 372 T HN 0.729 nan 8.240 nan 0.000 0.497 373 G N 0.677 109.621 108.800 0.239 0.000 2.213 373 G HA2 -0.174 4.017 3.960 0.386 0.000 0.226 373 G HA3 -0.174 4.017 3.960 0.386 0.000 0.226 373 G C -0.032 175.061 174.900 0.323 0.000 0.992 373 G CA -0.134 45.087 45.100 0.201 0.000 0.632 373 G HN 0.911 nan 8.290 nan 0.000 0.511 374 L N 1.123 122.572 121.223 0.377 0.000 2.416 374 L HA 0.487 5.059 4.340 0.386 0.000 0.272 374 L C 0.935 177.878 176.870 0.121 0.000 1.161 374 L CA -0.888 54.105 54.840 0.255 0.000 0.845 374 L CB 0.926 43.068 42.059 0.139 0.000 1.119 374 L HN 0.208 nan 8.230 nan 0.000 0.464 375 L N 6.977 128.246 121.223 0.077 0.000 2.410 375 L HA 0.272 4.844 4.340 0.386 0.000 0.273 375 L C -2.073 174.803 176.870 0.010 0.000 1.144 375 L CA -1.078 53.780 54.840 0.031 0.000 0.863 375 L CB 0.250 42.314 42.059 0.008 0.000 1.140 375 L HN 0.308 nan 8.230 nan 0.000 0.463 376 P HA 0.073 nan 4.420 nan 0.000 0.266 376 P C -2.205 175.087 177.300 -0.014 0.000 1.193 376 P CA -0.608 62.492 63.100 -0.001 0.000 0.770 376 P CB -0.113 31.589 31.700 0.003 0.000 0.836 377 P HA 0.135 nan 4.420 nan 0.000 0.258 377 P C 0.007 177.288 177.300 -0.031 0.000 1.416 377 P CA 0.135 63.222 63.100 -0.022 0.000 0.927 377 P CB 0.386 32.070 31.700 -0.027 0.000 1.444 378 L N 0.870 122.070 121.223 -0.037 0.000 2.499 378 L HA 0.125 4.696 4.340 0.386 0.000 0.273 378 L C 0.559 177.413 176.870 -0.028 0.000 1.195 378 L CA 0.278 55.087 54.840 -0.052 0.000 0.882 378 L CB 0.291 42.307 42.059 -0.072 0.000 1.133 378 L HN -0.035 nan 8.230 nan 0.000 0.483 379 L N 2.486 123.689 121.223 -0.033 0.000 2.313 379 L HA 0.342 4.914 4.340 0.386 0.000 0.268 379 L C 1.452 178.329 176.870 0.011 0.000 1.010 379 L CA -0.682 54.158 54.840 0.000 0.000 0.814 379 L CB 1.665 43.727 42.059 0.004 0.000 1.304 379 L HN 0.540 nan 8.230 nan 0.000 0.441 380 T N 0.599 115.197 114.554 0.073 0.000 2.737 380 T HA -0.167 4.415 4.350 0.386 0.000 0.269 380 T C 1.679 176.505 174.700 0.210 0.000 1.040 380 T CA 1.857 64.051 62.100 0.157 0.000 1.142 380 T CB -0.282 68.700 68.868 0.191 0.000 0.861 380 T HN 0.927 nan 8.240 nan 0.000 0.456 381 G N 1.446 110.327 108.800 0.135 0.000 2.432 381 G HA2 -0.217 3.975 3.960 0.386 0.000 0.219 381 G HA3 -0.217 3.975 3.960 0.386 0.000 0.219 381 G C 1.264 176.103 174.900 -0.102 0.000 1.135 381 G CA 0.744 45.881 45.100 0.062 0.000 0.767 381 G HN 0.430 nan 8.290 nan 0.000 0.550 382 D N 0.328 120.669 120.400 -0.097 0.000 2.311 382 D HA -0.115 4.757 4.640 0.386 0.000 0.212 382 D C 2.566 178.715 176.300 -0.252 0.000 0.972 382 D CA 1.640 55.543 54.000 -0.162 0.000 0.887 382 D CB -0.070 40.646 40.800 -0.141 0.000 0.915 382 D HN 0.545 nan 8.370 nan 0.000 0.497 383 T N -2.153 112.242 114.554 -0.265 0.000 3.086 383 T HA 0.047 4.628 4.350 0.386 0.000 0.250 383 T C 0.619 174.982 174.700 -0.562 0.000 1.074 383 T CA -0.423 61.483 62.100 -0.323 0.000 0.988 383 T CB 0.339 68.982 68.868 -0.375 0.000 0.988 383 T HN 0.014 nan 8.240 nan 0.000 0.530 384 E N 2.809 122.420 120.200 -0.982 0.000 2.344 384 E HA 0.223 4.805 4.350 0.386 0.000 0.270 384 E C -2.527 173.555 176.600 -0.863 0.000 1.021 384 E CA -2.238 53.165 56.400 -1.662 0.000 0.887 384 E CB 0.589 29.407 29.700 -1.469 0.000 0.997 384 E HN 0.190 nan 8.360 nan 0.000 0.429 385 P HA 0.001 nan 4.420 nan 0.000 0.270 385 P C -0.424 176.327 177.300 -0.915 0.000 1.223 385 P CA 0.078 62.672 63.100 -0.844 0.000 0.785 385 P CB 0.863 31.609 31.700 -1.590 0.000 0.923 386 A N 1.768 124.109 122.820 -0.798 0.000 2.119 386 A HA -0.102 4.450 4.320 0.386 0.000 0.217 386 A C 1.218 178.414 177.584 -0.646 0.000 1.153 386 A CA 1.080 52.725 52.037 -0.654 0.000 0.692 386 A CB -1.363 17.459 19.000 -0.297 0.000 0.799 386 A HN 0.650 nan 8.150 nan 0.000 0.458 387 F N -2.194 117.554 119.950 -0.337 0.000 2.692 387 F HA 0.295 5.057 4.527 0.391 0.000 0.303 387 F C 0.927 176.667 175.800 -0.101 0.000 1.114 387 F CA -0.685 57.205 58.000 -0.184 0.000 1.361 387 F CB -1.090 37.862 39.000 -0.079 0.000 1.063 387 F HN 0.287 nan 8.300 nan 0.000 0.550 388 H N 1.168 120.154 119.070 -0.140 0.000 1.452 388 H HA -0.305 4.482 4.556 0.384 0.000 0.090 388 H C 0.945 176.362 175.328 0.147 0.000 0.836 388 H CA 1.666 57.676 56.048 -0.064 0.000 1.901 388 H CB -1.520 28.234 29.762 -0.015 0.000 2.257 388 H HN 0.496 nan 8.280 nan 0.000 0.961 389 N N 3.561 122.481 118.700 0.367 0.000 2.320 389 N HA 0.013 4.985 4.740 0.386 0.000 0.237 389 N C -0.837 174.824 175.510 0.252 0.000 1.129 389 N CA 0.021 53.265 53.050 0.324 0.000 0.854 389 N CB 0.086 38.728 38.487 0.259 0.000 1.083 389 N HN 0.228 nan 8.380 nan 0.000 0.504 390 D N 0.719 121.293 120.400 0.291 0.000 2.382 390 D HA 0.069 4.941 4.640 0.386 0.000 0.240 390 D C 0.035 176.402 176.300 0.110 0.000 1.146 390 D CA -0.081 54.024 54.000 0.176 0.000 0.897 390 D CB 1.836 42.727 40.800 0.151 0.000 1.197 390 D HN -0.119 nan 8.370 nan 0.000 0.432 391 V N 2.498 122.437 119.914 0.043 0.000 2.406 391 V HA 0.338 4.690 4.120 0.386 0.000 0.272 391 V C 0.549 176.612 176.094 -0.052 0.000 1.043 391 V CA -0.331 61.984 62.300 0.026 0.000 0.915 391 V CB 0.888 32.736 31.823 0.042 0.000 0.988 391 V HN 0.402 nan 8.190 nan 0.000 0.466 392 V N 2.567 122.434 119.914 -0.078 0.000 3.156 392 V HA 0.745 5.096 4.120 0.386 0.000 0.311 392 V C -0.159 175.916 176.094 -0.031 0.000 1.208 392 V CA -0.644 61.555 62.300 -0.168 0.000 1.063 392 V CB 2.419 33.932 31.823 -0.517 0.000 1.098 392 V HN 0.605 nan 8.190 nan 0.000 0.452 393 T N 1.651 116.129 114.554 -0.128 0.000 3.466 393 T HA 0.364 4.946 4.350 0.386 0.000 0.297 393 T C -1.105 173.522 174.700 -0.122 0.000 1.640 393 T CA 0.152 62.059 62.100 -0.323 0.000 1.631 393 T CB -0.671 67.821 68.868 -0.627 0.000 0.928 393 T HN 0.705 nan 8.240 nan 0.000 0.688 394 Y N 1.067 121.377 120.300 0.017 0.000 2.330 394 Y HA 0.499 5.282 4.550 0.388 0.000 0.336 394 Y C 0.982 177.011 175.900 0.215 0.000 1.036 394 Y CA 0.016 58.171 58.100 0.091 0.000 1.125 394 Y CB 1.020 39.554 38.460 0.123 0.000 1.194 394 Y HN 0.625 nan 8.280 nan 0.000 0.469 395 G N 3.811 112.390 108.800 -0.370 0.000 2.246 395 G HA2 -0.156 4.035 3.960 0.386 0.000 0.273 395 G HA3 -0.156 4.035 3.960 0.386 0.000 0.273 395 G C 0.028 175.004 174.900 0.126 0.000 1.055 395 G CA 0.029 45.077 45.100 -0.086 0.000 0.851 395 G HN 1.171 nan 8.290 nan 0.000 0.500 396 A N -0.310 122.564 122.820 0.090 0.000 2.488 396 A HA 0.625 5.176 4.320 0.386 0.000 0.249 396 A C 0.599 178.274 177.584 0.152 0.000 1.083 396 A CA 1.190 53.349 52.037 0.203 0.000 0.768 396 A CB 0.262 19.306 19.000 0.074 0.000 1.017 396 A HN 1.512 nan 8.150 nan 0.000 0.496 397 Q N 0.527 120.450 119.800 0.204 0.000 2.648 397 Q HA 0.654 5.226 4.340 0.386 0.000 0.300 397 Q C -1.103 174.985 176.000 0.147 0.000 0.954 397 Q CA -1.003 54.888 55.803 0.146 0.000 0.757 397 Q CB 1.035 29.859 28.738 0.144 0.000 1.482 397 Q HN 0.413 nan 8.270 nan 0.000 0.437 398 T N 1.236 115.852 114.554 0.104 0.000 2.806 398 T HA 0.536 5.118 4.350 0.386 0.000 0.290 398 T C -0.300 174.446 174.700 0.077 0.000 0.966 398 T CA -0.624 61.526 62.100 0.083 0.000 1.060 398 T CB 1.011 69.910 68.868 0.052 0.000 0.927 398 T HN 0.544 nan 8.240 nan 0.000 0.485 399 V N -0.022 119.929 119.914 0.061 0.000 2.531 399 V HA 0.919 5.271 4.120 0.386 0.000 0.301 399 V C -0.200 175.879 176.094 -0.026 0.000 1.034 399 V CA -1.501 60.821 62.300 0.038 0.000 0.865 399 V CB 1.214 33.084 31.823 0.079 0.000 0.995 399 V HN 1.027 nan 8.190 nan 0.000 0.424 400 A N 6.168 128.975 122.820 -0.023 0.000 2.252 400 A HA 0.855 5.406 4.320 0.386 0.000 0.309 400 A C -0.367 177.189 177.584 -0.046 0.000 1.285 400 A CA -0.458 51.569 52.037 -0.017 0.000 0.900 400 A CB 0.015 19.023 19.000 0.014 0.000 1.157 400 A HN 0.909 nan 8.150 nan 0.000 0.536 401 I N 2.518 122.978 120.570 -0.183 0.000 2.378 401 I HA 0.402 4.803 4.170 0.386 0.000 0.291 401 I C 0.889 176.752 176.117 -0.424 0.000 0.992 401 I CA -0.523 60.527 61.300 -0.416 0.000 1.154 401 I CB 2.154 39.656 38.000 -0.830 0.000 1.315 401 I HN 0.691 nan 8.210 nan 0.000 0.448 402 G N 7.540 116.006 108.800 -0.557 0.000 2.365 402 G HA2 0.527 4.719 3.960 0.386 0.000 0.293 402 G HA3 0.527 4.719 3.960 0.386 0.000 0.293 402 G C -0.447 174.083 174.900 -0.617 0.000 1.128 402 G CA -0.383 44.136 45.100 -0.969 0.000 0.971 402 G HN 0.441 nan 8.290 nan 0.000 0.422 403 L N 2.862 123.754 121.223 -0.551 0.000 2.282 403 L HA 0.652 5.224 4.340 0.386 0.000 0.288 403 L C 0.459 177.166 176.870 -0.272 0.000 1.033 403 L CA -0.540 54.030 54.840 -0.449 0.000 0.807 403 L CB 1.552 43.231 42.059 -0.634 0.000 1.209 403 L HN 0.684 nan 8.230 nan 0.000 0.423 404 S N 0.634 116.250 115.700 -0.140 0.000 2.656 404 S HA 0.575 5.277 4.470 0.386 0.000 0.273 404 S C -0.474 174.130 174.600 0.007 0.000 1.168 404 S CA -0.728 57.429 58.200 -0.073 0.000 0.817 404 S CB 2.057 65.192 63.200 -0.109 0.000 1.146 404 S HN 0.374 nan 8.310 nan 0.000 0.475 405 S N 0.143 115.846 115.700 0.004 0.000 2.617 405 S HA 0.643 5.344 4.470 0.386 0.000 0.237 405 S C 0.896 175.498 174.600 0.004 0.000 1.142 405 S CA -0.204 58.007 58.200 0.017 0.000 1.167 405 S CB 0.141 63.355 63.200 0.024 0.000 1.068 405 S HN 1.920 nan 8.310 nan 0.000 0.470 406 G N 0.705 109.500 108.800 -0.008 0.000 2.259 406 G HA2 -0.150 4.042 3.960 0.386 0.000 0.217 406 G HA3 -0.150 4.042 3.960 0.386 0.000 0.217 406 G C 0.440 175.331 174.900 -0.015 0.000 1.001 406 G CA -0.172 44.923 45.100 -0.008 0.000 0.627 406 G HN 0.889 nan 8.290 nan 0.000 0.501 407 G N -0.614 108.175 108.800 -0.019 0.000 2.736 407 G HA2 0.538 4.729 3.960 0.386 0.000 0.229 407 G HA3 0.538 4.729 3.960 0.386 0.000 0.229 407 G C 0.240 175.121 174.900 -0.032 0.000 1.380 407 G CA 0.719 45.807 45.100 -0.019 0.000 1.040 407 G HN 0.884 nan 8.290 nan 0.000 0.568 408 T N 1.812 116.352 114.554 -0.024 0.000 2.829 408 T HA 0.374 4.956 4.350 0.386 0.000 0.293 408 T C -2.043 172.619 174.700 -0.064 0.000 0.970 408 T CA -0.861 61.224 62.100 -0.025 0.000 1.168 408 T CB 0.159 69.027 68.868 -0.001 0.000 0.911 408 T HN 0.158 nan 8.240 nan 0.000 0.535 409 P HA 0.187 nan 4.420 nan 0.000 0.271 409 P C -0.857 176.292 177.300 -0.252 0.000 1.216 409 P CA -0.244 62.685 63.100 -0.285 0.000 0.776 409 P CB 0.383 31.757 31.700 -0.545 0.000 0.881 410 Q N 1.940 121.580 119.800 -0.267 0.000 2.290 410 Q HA 0.282 4.854 4.340 0.386 0.000 0.259 410 Q C -1.244 174.589 176.000 -0.279 0.000 0.941 410 Q CA -0.579 55.124 55.803 -0.166 0.000 0.912 410 Q CB 0.395 29.070 28.738 -0.105 0.000 1.244 410 Q HN 0.366 nan 8.270 nan 0.000 0.441 411 Y N 3.439 123.675 120.300 -0.108 0.000 2.350 411 Y HA 0.253 5.035 4.550 0.386 0.000 0.340 411 Y C -0.038 175.786 175.900 -0.126 0.000 1.006 411 Y CA -0.574 57.447 58.100 -0.131 0.000 1.166 411 Y CB 0.835 39.230 38.460 -0.108 0.000 1.168 411 Y HN 0.445 nan 8.280 nan 0.000 0.502 412 M N 2.730 122.291 119.600 -0.065 0.000 2.238 412 M HA 0.237 4.948 4.480 0.386 0.000 0.350 412 M C -0.029 176.234 176.300 -0.061 0.000 1.138 412 M CA -0.911 54.342 55.300 -0.079 0.000 1.040 412 M CB 1.298 33.807 32.600 -0.151 0.000 1.639 412 M HN 0.591 nan 8.290 nan 0.000 0.451 413 S N 3.354 119.038 115.700 -0.027 0.000 2.955 413 S HA 0.390 5.092 4.470 0.386 0.000 0.294 413 S C -0.012 174.583 174.600 -0.009 0.000 1.198 413 S CA -0.747 57.444 58.200 -0.015 0.000 1.008 413 S CB 0.191 63.392 63.200 0.002 0.000 1.279 413 S HN 0.562 nan 8.310 nan 0.000 0.508 414 K N 2.060 122.441 120.400 -0.030 0.000 2.109 414 K HA 0.332 4.884 4.320 0.386 0.000 0.243 414 K C -0.346 176.284 176.600 0.050 0.000 1.006 414 K CA -0.897 55.386 56.287 -0.005 0.000 0.917 414 K CB 0.429 32.894 32.500 -0.058 0.000 1.081 414 K HN 0.464 nan 8.250 nan 0.000 0.468 415 N N 1.692 120.448 118.700 0.093 0.000 2.446 415 N HA 0.283 5.255 4.740 0.386 0.000 0.265 415 N C -1.731 173.873 175.510 0.156 0.000 0.975 415 N CA -0.434 52.728 53.050 0.187 0.000 0.928 415 N CB 0.594 39.260 38.487 0.298 0.000 1.160 415 N HN 0.477 nan 8.380 nan 0.000 0.495 416 L N 4.040 125.385 121.223 0.203 0.000 2.346 416 L HA 0.844 5.415 4.340 0.386 0.000 0.276 416 L C -1.566 175.494 176.870 0.317 0.000 1.006 416 L CA -0.727 54.194 54.840 0.135 0.000 0.817 416 L CB 0.872 43.039 42.059 0.180 0.000 1.272 416 L HN 0.714 nan 8.230 nan 0.000 0.421 417 W N 3.208 124.596 121.300 0.146 0.000 3.118 417 W HA 0.656 5.547 4.660 0.385 0.000 0.328 417 W C -1.908 174.710 176.519 0.165 0.000 1.239 417 W CA -1.251 56.182 57.345 0.147 0.000 1.176 417 W CB 0.408 29.930 29.460 0.104 0.000 1.433 417 W HN 0.208 nan 8.180 nan 0.000 0.562 418 V N 2.585 122.785 119.914 0.476 0.000 2.485 418 V HA -0.017 4.335 4.120 0.386 0.000 0.287 418 V C 0.764 177.110 176.094 0.420 0.000 1.022 418 V CA 0.722 63.240 62.300 0.364 0.000 1.067 418 V CB 0.911 32.963 31.823 0.382 0.000 0.967 418 V HN 0.925 nan 8.190 nan 0.000 0.479 419 E N 3.594 123.954 120.200 0.266 0.000 2.228 419 E HA 0.165 4.747 4.350 0.386 0.000 0.197 419 E C 0.613 177.317 176.600 0.172 0.000 0.909 419 E CA 0.108 56.670 56.400 0.271 0.000 0.911 419 E CB 0.649 30.456 29.700 0.179 0.000 0.887 419 E HN 0.755 nan 8.360 nan 0.000 0.481 420 Q N -0.464 119.423 119.800 0.145 0.000 2.468 420 Q HA 0.181 4.753 4.340 0.386 0.000 0.263 420 Q C -2.283 173.816 176.000 0.165 0.000 0.979 420 Q CA -0.595 55.309 55.803 0.169 0.000 0.932 420 Q CB 1.154 29.957 28.738 0.109 0.000 1.462 420 Q HN 0.211 nan 8.270 nan 0.000 0.403 421 W N 3.581 124.893 121.300 0.019 0.000 2.433 421 W HA 0.545 5.440 4.660 0.392 0.000 0.315 421 W C -0.936 175.584 176.519 0.002 0.000 1.087 421 W CA -0.121 57.208 57.345 -0.027 0.000 1.205 421 W CB 1.496 30.910 29.460 -0.076 0.000 1.288 421 W HN 0.610 nan 8.180 nan 0.000 0.504 422 Q N 4.825 124.362 119.800 -0.438 0.000 2.268 422 Q HA 0.199 4.770 4.340 0.386 0.000 0.266 422 Q C -0.573 174.996 176.000 -0.718 0.000 1.006 422 Q CA -0.324 55.243 55.803 -0.393 0.000 0.824 422 Q CB 1.276 29.907 28.738 -0.178 0.000 1.306 422 Q HN 0.565 nan 8.270 nan 0.000 0.424 423 D N 3.926 123.940 120.400 -0.643 0.000 2.692 423 D HA -0.240 4.632 4.640 0.386 0.000 0.233 423 D C 0.589 176.494 176.300 -0.658 0.000 1.172 423 D CA 1.888 55.592 54.000 -0.493 0.000 0.636 423 D CB -1.066 39.588 40.800 -0.244 0.000 1.028 423 D HN 1.184 nan 8.370 nan 0.000 0.419 424 G N -2.045 105.958 108.800 -1.328 0.000 2.179 424 G HA2 -0.308 3.883 3.960 0.386 0.000 0.260 424 G HA3 -0.308 3.883 3.960 0.386 0.000 0.260 424 G C 0.324 174.877 174.900 -0.578 0.000 0.977 424 G CA 0.257 44.957 45.100 -0.667 0.000 0.641 424 G HN 0.568 nan 8.290 nan 0.000 0.533 425 V N 1.201 120.626 119.914 -0.815 0.000 2.384 425 V HA 0.655 5.007 4.120 0.386 0.000 0.287 425 V C 0.207 175.971 176.094 -0.549 0.000 1.020 425 V CA -0.816 61.148 62.300 -0.560 0.000 0.850 425 V CB 1.629 33.220 31.823 -0.386 0.000 0.987 425 V HN 0.389 nan 8.190 nan 0.000 0.436 426 L N 6.267 127.239 121.223 -0.418 0.000 2.265 426 L HA 0.519 5.090 4.340 0.386 0.000 0.288 426 L C 0.180 176.946 176.870 -0.172 0.000 1.058 426 L CA 0.168 54.914 54.840 -0.157 0.000 0.809 426 L CB 0.790 42.855 42.059 0.010 0.000 1.179 426 L HN 0.637 nan 8.230 nan 0.000 0.429 427 R N 5.529 125.973 120.500 -0.094 0.000 2.255 427 R HA 0.593 5.164 4.340 0.386 0.000 0.326 427 R C -1.494 174.776 176.300 -0.049 0.000 0.986 427 R CA -0.557 55.486 56.100 -0.096 0.000 0.847 427 R CB 0.607 30.850 30.300 -0.095 0.000 1.111 427 R HN 0.707 nan 8.270 nan 0.000 0.452 428 L N 4.161 125.340 121.223 -0.072 0.000 2.307 428 L HA 0.534 5.105 4.340 0.386 0.000 0.284 428 L C 0.042 176.794 176.870 -0.196 0.000 1.023 428 L CA -1.118 53.681 54.840 -0.068 0.000 0.810 428 L CB 1.596 43.669 42.059 0.024 0.000 1.231 428 L HN 0.459 nan 8.230 nan 0.000 0.423 429 R N 2.123 122.349 120.500 -0.456 0.000 2.390 429 R HA 0.542 5.114 4.340 0.386 0.000 0.291 429 R C -1.267 174.701 176.300 -0.552 0.000 1.070 429 R CA -0.212 55.486 56.100 -0.670 0.000 1.014 429 R CB 1.109 30.625 30.300 -1.307 0.000 1.007 429 R HN 0.430 nan 8.270 nan 0.000 0.466 430 V N 5.677 125.433 119.914 -0.264 0.000 2.419 430 V HA 0.392 4.743 4.120 0.386 0.000 0.287 430 V C -0.613 175.457 176.094 -0.040 0.000 1.017 430 V CA -0.597 61.667 62.300 -0.060 0.000 0.844 430 V CB 0.897 32.878 31.823 0.264 0.000 1.011 430 V HN 0.975 nan 8.190 nan 0.000 0.429 431 E N 3.464 123.622 120.200 -0.069 0.000 2.449 431 E HA 0.835 5.417 4.350 0.386 0.000 0.278 431 E C -0.007 176.636 176.600 0.070 0.000 0.992 431 E CA -0.479 55.932 56.400 0.018 0.000 0.807 431 E CB 2.389 32.100 29.700 0.019 0.000 1.350 431 E HN 1.224 nan 8.360 nan 0.000 0.462 432 G N -0.907 107.940 108.800 0.080 0.000 2.795 432 G HA2 0.219 4.411 3.960 0.386 0.000 0.664 432 G HA3 0.219 4.411 3.960 0.386 0.000 0.664 432 G C 0.751 175.679 174.900 0.047 0.000 1.381 432 G CA 0.409 45.556 45.100 0.079 0.000 0.853 432 G HN 1.885 nan 8.290 nan 0.000 0.545 433 G N -1.305 107.519 108.800 0.040 0.000 2.176 433 G HA2 0.446 4.638 3.960 0.386 0.000 0.253 433 G HA3 0.446 4.638 3.960 0.386 0.000 0.253 433 G C 1.688 176.593 174.900 0.008 0.000 0.979 433 G CA 0.753 45.864 45.100 0.018 0.000 0.641 433 G HN 3.316 nan 8.290 nan 0.000 0.530 434 G N -1.446 107.366 108.800 0.020 0.000 2.750 434 G HA2 0.348 4.539 3.960 0.386 0.000 0.228 434 G HA3 0.348 4.539 3.960 0.386 0.000 0.228 434 G C 0.009 174.914 174.900 0.009 0.000 1.367 434 G CA 1.004 46.115 45.100 0.019 0.000 0.871 434 G HN 2.260 nan 8.290 nan 0.000 0.560 435 S N -1.807 113.904 115.700 0.017 0.000 2.656 435 S HA 0.821 5.523 4.470 0.386 0.000 0.273 435 S C -0.475 174.142 174.600 0.030 0.000 1.168 435 S CA 0.251 58.462 58.200 0.017 0.000 0.817 435 S CB 1.337 64.588 63.200 0.085 0.000 1.146 435 S HN 2.031 nan 8.310 nan 0.000 0.475 436 I N -0.839 119.762 120.570 0.051 0.000 3.145 436 I HA 0.653 5.055 4.170 0.386 0.000 0.313 436 I C -0.303 175.943 176.117 0.215 0.000 1.122 436 I CA -0.848 60.502 61.300 0.084 0.000 0.987 436 I CB 1.643 39.658 38.000 0.025 0.000 1.236 436 I HN 0.430 nan 8.210 nan 0.000 0.453 437 T N 3.512 118.144 114.554 0.131 0.000 2.853 437 T HA 0.294 4.876 4.350 0.386 0.000 0.298 437 T C -0.434 174.358 174.700 0.152 0.000 0.978 437 T CA 0.380 62.541 62.100 0.101 0.000 1.152 437 T CB -0.613 68.279 68.868 0.041 0.000 0.914 437 T HN 0.841 nan 8.240 nan 0.000 0.539 438 H N -0.280 118.791 119.070 0.001 0.000 3.003 438 H HA 0.429 5.216 4.556 0.386 0.000 0.327 438 H C -0.132 175.206 175.328 0.016 0.000 1.353 438 H CA -0.758 55.283 56.048 -0.010 0.000 1.142 438 H CB 0.732 30.470 29.762 -0.041 0.000 1.864 438 H HN 0.495 nan 8.280 nan 0.000 0.529 439 S N 0.819 116.550 115.700 0.051 0.000 2.604 439 S HA 0.250 4.952 4.470 0.386 0.000 0.235 439 S C -0.088 174.594 174.600 0.136 0.000 1.043 439 S CA -0.394 57.830 58.200 0.041 0.000 0.997 439 S CB 0.288 63.514 63.200 0.044 0.000 0.956 439 S HN 0.599 nan 8.310 nan 0.000 0.535 440 N N 1.725 120.501 118.700 0.126 0.000 2.242 440 N HA 0.485 5.457 4.740 0.386 0.000 0.292 440 N C -1.717 173.766 175.510 -0.044 0.000 1.125 440 N CA -0.217 52.829 53.050 -0.008 0.000 0.783 440 N CB 2.418 40.869 38.487 -0.061 0.000 1.558 440 N HN 0.387 nan 8.380 nan 0.000 0.472 441 S N -0.079 115.526 115.700 -0.158 0.000 2.532 441 S HA 0.420 5.122 4.470 0.386 0.000 0.299 441 S C -0.647 173.870 174.600 -0.139 0.000 1.105 441 S CA -0.885 57.215 58.200 -0.166 0.000 1.018 441 S CB 2.456 65.639 63.200 -0.028 0.000 1.021 441 S HN 0.485 nan 8.310 nan 0.000 0.483 442 K N 2.624 122.879 120.400 -0.242 0.000 2.334 442 K HA 0.357 4.909 4.320 0.386 0.000 0.265 442 K C -1.614 174.864 176.600 -0.202 0.000 1.039 442 K CA -0.532 55.657 56.287 -0.162 0.000 0.920 442 K CB 0.514 32.913 32.500 -0.169 0.000 1.160 442 K HN 0.700 nan 8.250 nan 0.000 0.451 443 W N 5.764 126.819 121.300 -0.408 0.000 2.376 443 W HA 0.291 5.183 4.660 0.386 0.000 0.322 443 W C -1.897 174.399 176.519 -0.372 0.000 1.160 443 W CA -1.910 55.130 57.345 -0.509 0.000 1.218 443 W CB 0.680 29.442 29.460 -1.164 0.000 1.205 443 W HN 0.467 nan 8.180 nan 0.000 0.559 444 P HA 0.271 nan 4.420 nan 0.000 0.276 444 P C -0.624 176.719 177.300 0.071 0.000 1.252 444 P CA -0.422 62.697 63.100 0.031 0.000 0.802 444 P CB 0.675 32.401 31.700 0.044 0.000 1.035 445 A N 2.473 125.349 122.820 0.094 0.000 2.546 445 A HA 0.321 4.872 4.320 0.386 0.000 0.243 445 A C 0.342 178.027 177.584 0.169 0.000 1.063 445 A CA 0.479 52.604 52.037 0.147 0.000 0.757 445 A CB -0.866 18.209 19.000 0.126 0.000 0.991 445 A HN 0.497 nan 8.150 nan 0.000 0.503 446 M N 2.212 121.949 119.600 0.227 0.000 2.326 446 M HA 0.292 5.003 4.480 0.386 0.000 0.292 446 M C -0.718 175.735 176.300 0.255 0.000 1.081 446 M CA -0.182 55.261 55.300 0.239 0.000 0.919 446 M CB 2.578 35.354 32.600 0.293 0.000 1.634 446 M HN 0.572 nan 8.290 nan 0.000 0.451 447 T N 2.626 117.319 114.554 0.232 0.000 2.767 447 T HA 0.540 5.122 4.350 0.386 0.000 0.288 447 T C -0.345 174.529 174.700 0.290 0.000 0.963 447 T CA -0.504 61.751 62.100 0.258 0.000 1.019 447 T CB 1.152 70.152 68.868 0.219 0.000 0.923 447 T HN 0.394 nan 8.240 nan 0.000 0.468 448 V N 3.625 123.736 119.914 0.329 0.000 2.417 448 V HA 0.589 4.940 4.120 0.386 0.000 0.291 448 V C -0.118 176.207 176.094 0.383 0.000 1.024 448 V CA -0.587 61.936 62.300 0.371 0.000 0.861 448 V CB 1.681 33.734 31.823 0.383 0.000 0.985 448 V HN 0.981 nan 8.190 nan 0.000 0.436 449 S N 4.223 120.180 115.700 0.429 0.000 2.548 449 S HA 0.937 5.638 4.470 0.386 0.000 0.286 449 S C -1.310 173.572 174.600 0.469 0.000 1.098 449 S CA -0.706 57.669 58.200 0.292 0.000 0.930 449 S CB 1.943 65.361 63.200 0.363 0.000 1.070 449 S HN 0.805 nan 8.310 nan 0.000 0.480 450 Y N -1.331 119.030 120.300 0.103 0.000 2.641 450 Y HA 0.630 5.412 4.550 0.388 0.000 0.333 450 Y C -3.455 172.331 175.900 -0.190 0.000 1.174 450 Y CA -2.615 55.415 58.100 -0.116 0.000 1.057 450 Y CB 0.021 38.334 38.460 -0.246 0.000 1.322 450 Y HN 0.357 nan 8.280 nan 0.000 0.457 451 P HA 0.175 nan 4.420 nan 0.000 0.268 451 P C -0.820 176.272 177.300 -0.346 0.000 1.204 451 P CA 0.023 62.894 63.100 -0.382 0.000 0.768 451 P CB 1.048 32.553 31.700 -0.325 0.000 0.842 452 R N 2.138 122.437 120.500 -0.335 0.000 2.407 452 R HA 0.353 4.925 4.340 0.386 0.000 0.303 452 R C 0.252 176.439 176.300 -0.189 0.000 0.981 452 R CA -0.599 55.324 56.100 -0.296 0.000 0.905 452 R CB 0.845 30.976 30.300 -0.282 0.000 1.099 452 R HN 0.440 nan 8.270 nan 0.000 0.459 453 S N 2.531 118.059 115.700 -0.287 0.000 2.568 453 S HA 0.016 4.717 4.470 0.386 0.000 0.282 453 S C 0.453 175.027 174.600 -0.043 0.000 1.338 453 S CA -0.134 57.897 58.200 -0.283 0.000 1.045 453 S CB 0.255 63.222 63.200 -0.388 0.000 0.873 453 S HN 0.546 nan 8.310 nan 0.000 0.516 454 F N 0.807 120.688 119.950 -0.115 0.000 2.871 454 F HA 0.414 5.170 4.527 0.382 0.000 0.344 454 F C 0.394 176.185 175.800 -0.014 0.000 1.078 454 F CA -0.227 57.748 58.000 -0.042 0.000 1.149 454 F CB -0.358 38.641 39.000 -0.001 0.000 1.087 454 F HN 0.538 nan 8.300 nan 0.000 0.557 455 T N 0.000 114.331 114.554 -0.372 0.000 3.816 455 T HA 0.000 4.582 4.350 0.386 0.000 0.228 455 T CA 0.000 61.983 62.100 -0.195 0.000 1.349 455 T CB 0.000 68.744 68.868 -0.207 0.000 0.612 455 T HN 0.000 nan 8.240 nan 0.000 0.658