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 3hly_1_C DATA FIRST_RESID 262 DATA SEQUENCE SVLIGYLSDY GYSDRLSQAI GRGLVKTGVA VEXVDLRAVD PQELIEAVSS DATA SEQUENCE ARGIVLGTPP SQPSEAVATA LSTIFAAAHN KQAIGLFDSY GGDDEPIDAL DATA SEQUENCE LAQFRNLGLH TAFPPIRVKD QPTEAIYQQC EESGTDLGQW LTRADAIQTX DATA SEQUENCE KSL 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 262 S HA 0.000 nan 4.470 nan 0.000 0.327 262 S C 0.000 174.632 174.600 0.053 0.000 1.055 262 S CA 0.000 58.232 58.200 0.053 0.000 1.107 262 S CB 0.000 63.231 63.200 0.052 0.000 0.593 263 V N 3.713 123.661 119.914 0.057 0.000 2.581 263 V HA 0.681 4.801 4.120 -0.000 0.000 0.303 263 V C -0.268 175.866 176.094 0.067 0.000 1.041 263 V CA -0.735 61.600 62.300 0.059 0.000 0.907 263 V CB 1.523 33.389 31.823 0.072 0.000 0.994 263 V HN 0.787 nan 8.190 nan 0.000 0.442 264 L N 5.571 126.834 121.223 0.067 0.000 2.319 264 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 264 L C -0.833 176.100 176.870 0.104 0.000 1.005 264 L CA -0.174 54.716 54.840 0.084 0.000 0.828 264 L CB 0.989 43.094 42.059 0.078 0.000 1.227 264 L HN 0.558 nan 8.230 nan 0.000 0.415 265 I N 4.653 125.308 120.570 0.142 0.000 2.359 265 I HA 0.452 4.622 4.170 -0.000 0.000 0.294 265 I C 0.601 176.872 176.117 0.258 0.000 0.987 265 I CA -0.479 60.941 61.300 0.200 0.000 1.225 265 I CB 1.586 39.707 38.000 0.201 0.000 1.366 265 I HN 0.730 nan 8.210 nan 0.000 0.466 266 G N 6.434 115.383 108.800 0.248 0.000 2.671 266 G HA2 0.525 4.484 3.960 -0.000 0.000 0.318 266 G HA3 0.525 4.484 3.960 -0.000 0.000 0.318 266 G C -1.054 174.015 174.900 0.281 0.000 1.250 266 G CA -0.246 44.986 45.100 0.220 0.000 1.028 266 G HN 0.557 nan 8.290 nan 0.000 0.501 267 Y N 1.240 121.632 120.300 0.152 0.000 2.562 267 Y HA 0.838 5.387 4.550 -0.000 0.000 0.343 267 Y C -1.304 174.677 175.900 0.135 0.000 1.025 267 Y CA -2.527 55.690 58.100 0.195 0.000 1.082 267 Y CB 1.497 40.111 38.460 0.256 0.000 1.264 267 Y HN 0.239 nan 8.280 nan 0.000 0.478 268 L N 2.209 123.459 121.223 0.045 0.000 2.307 268 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 268 L C 0.176 177.085 176.870 0.065 0.000 1.023 268 L CA -0.194 54.600 54.840 -0.076 0.000 0.810 268 L CB 1.889 43.946 42.059 -0.003 0.000 1.231 268 L HN 0.799 nan 8.230 nan 0.000 0.423 269 S N 1.400 117.076 115.700 -0.040 0.000 2.572 269 S HA 0.325 4.795 4.470 -0.000 0.000 0.279 269 S C 0.654 175.331 174.600 0.129 0.000 1.341 269 S CA 0.398 58.661 58.200 0.104 0.000 1.043 269 S CB 0.284 63.513 63.200 0.048 0.000 0.887 269 S HN 0.931 nan 8.310 nan 0.000 0.516 270 D N 0.630 121.114 120.400 0.139 0.000 2.686 270 D HA -0.229 4.411 4.640 -0.000 0.000 0.235 270 D C -0.493 175.904 176.300 0.162 0.000 1.160 270 D CA 1.444 55.507 54.000 0.105 0.000 0.645 270 D CB -2.257 38.586 40.800 0.072 0.000 1.039 270 D HN 0.647 nan 8.370 nan 0.000 0.423 271 Y N -0.787 119.534 120.300 0.035 0.000 2.332 271 Y HA 0.506 5.056 4.550 -0.000 0.000 0.325 271 Y C 1.254 177.185 175.900 0.051 0.000 1.054 271 Y CA 0.574 58.690 58.100 0.026 0.000 1.119 271 Y CB 1.397 39.878 38.460 0.035 0.000 1.168 271 Y HN 1.083 nan 8.280 nan 0.000 0.439 272 G N 3.749 112.237 108.800 -0.521 0.000 2.627 272 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.312 272 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.312 272 G C -0.217 174.584 174.900 -0.165 0.000 1.299 272 G CA 1.021 45.927 45.100 -0.323 0.000 0.989 272 G HN 0.756 nan 8.290 nan 0.000 0.547 273 Y N 0.862 121.244 120.300 0.137 0.000 2.720 273 Y HA 0.464 5.014 4.550 -0.000 0.000 0.277 273 Y C 2.387 178.409 175.900 0.204 0.000 1.144 273 Y CA 0.765 58.961 58.100 0.161 0.000 1.221 273 Y CB 0.659 39.199 38.460 0.133 0.000 1.163 273 Y HN 0.531 nan 8.280 nan 0.000 0.537 274 S N 0.329 116.261 115.700 0.386 0.000 2.374 274 S HA -0.256 4.213 4.470 -0.000 0.000 0.227 274 S C 2.102 176.956 174.600 0.423 0.000 1.037 274 S CA 2.326 60.842 58.200 0.527 0.000 1.024 274 S CB -0.140 63.374 63.200 0.523 0.000 0.861 274 S HN 0.610 nan 8.310 nan 0.000 0.456 275 D N 0.534 121.124 120.400 0.317 0.000 2.103 275 D HA -0.043 4.597 4.640 -0.000 0.000 0.199 275 D C 2.584 178.889 176.300 0.008 0.000 0.978 275 D CA 1.692 55.760 54.000 0.113 0.000 0.829 275 D CB -0.426 40.460 40.800 0.144 0.000 0.981 275 D HN 0.483 nan 8.370 nan 0.000 0.464 276 R N 0.831 121.402 120.500 0.119 0.000 2.081 276 R HA -0.016 4.323 4.340 -0.000 0.000 0.235 276 R C 2.730 179.100 176.300 0.117 0.000 1.131 276 R CA 1.363 57.549 56.100 0.144 0.000 0.960 276 R CB -1.537 28.953 30.300 0.318 0.000 0.856 276 R HN 0.333 nan 8.270 nan 0.000 0.436 277 L N 1.354 122.596 121.223 0.031 0.000 2.017 277 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 277 L C 3.056 179.650 176.870 -0.461 0.000 1.073 277 L CA 1.981 56.646 54.840 -0.291 0.000 0.745 277 L CB -0.475 41.249 42.059 -0.557 0.000 0.894 277 L HN 0.590 nan 8.230 nan 0.000 0.432 278 S N -0.700 114.764 115.700 -0.393 0.000 2.382 278 S HA -0.261 4.209 4.470 -0.000 0.000 0.228 278 S C 1.863 176.370 174.600 -0.155 0.000 1.027 278 S CA 1.131 59.198 58.200 -0.221 0.000 0.991 278 S CB -0.497 62.716 63.200 0.022 0.000 0.823 278 S HN 0.471 nan 8.310 nan 0.000 0.469 279 Q N 1.237 120.945 119.800 -0.152 0.000 2.119 279 Q HA 0.077 4.416 4.340 -0.000 0.000 0.201 279 Q C 2.619 178.569 176.000 -0.083 0.000 0.972 279 Q CA 1.278 57.011 55.803 -0.116 0.000 0.847 279 Q CB -0.527 28.147 28.738 -0.107 0.000 0.903 279 Q HN 0.750 nan 8.270 nan 0.000 0.433 280 A N 0.984 123.762 122.820 -0.069 0.000 1.902 280 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 280 A C 2.035 179.570 177.584 -0.080 0.000 1.181 280 A CA 1.126 53.135 52.037 -0.046 0.000 0.623 280 A CB -0.609 18.418 19.000 0.046 0.000 0.818 280 A HN 0.292 nan 8.150 nan 0.000 0.443 281 I N -0.330 120.168 120.570 -0.120 0.000 2.179 281 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 281 I C 2.747 178.836 176.117 -0.047 0.000 1.088 281 I CA 1.124 62.361 61.300 -0.105 0.000 1.357 281 I CB -0.759 37.192 38.000 -0.081 0.000 1.051 281 I HN 0.404 nan 8.210 nan 0.000 0.409 282 G N 1.037 109.814 108.800 -0.038 0.000 2.491 282 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.218 282 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.218 282 G C 1.760 176.648 174.900 -0.021 0.000 1.180 282 G CA 0.652 45.741 45.100 -0.017 0.000 0.774 282 G HN 0.327 nan 8.290 nan 0.000 0.562 283 R N 0.272 120.749 120.500 -0.037 0.000 2.127 283 R HA -0.046 4.293 4.340 -0.000 0.000 0.238 283 R C 2.865 179.146 176.300 -0.031 0.000 1.134 283 R CA 0.950 57.030 56.100 -0.034 0.000 0.975 283 R CB -0.602 29.672 30.300 -0.044 0.000 0.865 283 R HN 0.373 nan 8.270 nan 0.000 0.447 284 G N 1.412 110.189 108.800 -0.039 0.000 2.421 284 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 284 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 284 G C 1.444 176.333 174.900 -0.020 0.000 1.171 284 G CA 0.440 45.516 45.100 -0.040 0.000 0.775 284 G HN 0.102 nan 8.290 nan 0.000 0.543 285 L N 0.694 121.915 121.223 -0.003 0.000 1.976 285 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 285 L C 3.169 180.047 176.870 0.013 0.000 1.071 285 L CA 1.466 56.318 54.840 0.020 0.000 0.746 285 L CB -0.721 41.362 42.059 0.041 0.000 0.890 285 L HN 0.238 nan 8.230 nan 0.000 0.432 286 V N -2.411 117.507 119.914 0.007 0.000 2.546 286 V HA -0.297 3.823 4.120 -0.000 0.000 0.254 286 V C 2.278 178.371 176.094 -0.002 0.000 1.076 286 V CA 1.795 64.098 62.300 0.005 0.000 1.087 286 V CB -0.798 31.026 31.823 0.001 0.000 0.674 286 V HN 0.413 nan 8.190 nan 0.000 0.470 287 K N 0.760 121.155 120.400 -0.009 0.000 2.362 287 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 287 K C 2.136 178.728 176.600 -0.013 0.000 1.046 287 K CA 1.643 57.922 56.287 -0.014 0.000 0.952 287 K CB -0.183 32.304 32.500 -0.022 0.000 0.753 287 K HN 0.866 nan 8.250 nan 0.000 0.466 288 T N -4.753 109.796 114.554 -0.007 0.000 3.037 288 T HA 0.182 4.532 4.350 -0.000 0.000 0.252 288 T C 1.318 176.018 174.700 0.000 0.000 1.073 288 T CA 0.666 62.761 62.100 -0.008 0.000 1.091 288 T CB 0.815 69.680 68.868 -0.004 0.000 0.935 288 T HN 0.250 nan 8.240 nan 0.000 0.488 289 G N 0.683 109.487 108.800 0.007 0.000 2.255 289 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.196 289 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.196 289 G C -0.013 174.899 174.900 0.020 0.000 0.998 289 G CA -0.255 44.852 45.100 0.011 0.000 0.656 289 G HN 0.627 nan 8.290 nan 0.000 0.490 290 V N 1.940 121.871 119.914 0.027 0.000 2.740 290 V HA 0.521 4.641 4.120 -0.000 0.000 0.303 290 V C 1.173 177.288 176.094 0.035 0.000 1.054 290 V CA 0.260 62.583 62.300 0.038 0.000 1.106 290 V CB 1.255 33.109 31.823 0.051 0.000 0.957 290 V HN 1.143 nan 8.190 nan 0.000 0.486 291 A N 5.089 127.932 122.820 0.038 0.000 2.366 291 A HA 0.644 4.963 4.320 -0.000 0.000 0.272 291 A C -0.140 177.470 177.584 0.044 0.000 1.135 291 A CA -0.285 51.775 52.037 0.037 0.000 0.804 291 A CB 0.666 19.688 19.000 0.037 0.000 1.064 291 A HN 1.360 nan 8.150 nan 0.000 0.499 292 V N 0.236 120.175 119.914 0.042 0.000 2.815 292 V HA 0.806 4.925 4.120 -0.000 0.000 0.314 292 V C -0.304 175.823 176.094 0.056 0.000 1.064 292 V CA -0.717 61.614 62.300 0.051 0.000 0.952 292 V CB 1.682 33.533 31.823 0.046 0.000 1.020 292 V HN 0.923 nan 8.190 nan 0.000 0.439 296 D N 3.906 124.213 120.400 -0.156 0.000 2.365 296 D HA 0.388 5.028 4.640 -0.000 0.000 0.237 296 D C 1.053 177.202 176.300 -0.253 0.000 1.190 296 D CA -0.105 53.590 54.000 -0.510 0.000 0.867 296 D CB 1.555 42.148 40.800 -0.346 0.000 1.050 296 D HN 0.528 nan 8.370 nan 0.000 0.491 297 L N 3.297 124.376 121.223 -0.239 0.000 2.201 297 L HA -0.094 4.245 4.340 -0.000 0.000 0.212 297 L C 2.410 179.209 176.870 -0.118 0.000 1.105 297 L CA 0.576 55.341 54.840 -0.124 0.000 0.775 297 L CB -0.171 41.831 42.059 -0.094 0.000 0.913 297 L HN 0.328 nan 8.230 nan 0.000 0.440 298 R N 0.780 121.189 120.500 -0.153 0.000 2.159 298 R HA -0.062 4.277 4.340 -0.000 0.000 0.237 298 R C 0.356 176.608 176.300 -0.079 0.000 1.131 298 R CA 1.218 57.252 56.100 -0.110 0.000 0.982 298 R CB 0.104 30.340 30.300 -0.106 0.000 0.868 298 R HN 0.285 nan 8.270 nan 0.000 0.453 299 A N -0.744 122.027 122.820 -0.082 0.000 2.893 299 A HA 0.563 4.883 4.320 -0.000 0.000 0.298 299 A C -0.959 176.602 177.584 -0.038 0.000 1.227 299 A CA -0.307 51.701 52.037 -0.048 0.000 0.845 299 A CB 0.471 19.450 19.000 -0.034 0.000 1.430 299 A HN 0.152 nan 8.150 nan 0.000 0.493 300 V N -0.591 119.305 119.914 -0.029 0.000 2.823 300 V HA 0.862 4.981 4.120 -0.000 0.000 0.312 300 V C -0.062 176.032 176.094 -0.001 0.000 1.072 300 V CA -0.200 62.094 62.300 -0.011 0.000 0.937 300 V CB 1.614 33.431 31.823 -0.010 0.000 1.013 300 V HN 1.001 nan 8.190 nan 0.000 0.430 301 D N 5.394 125.799 120.400 0.009 0.000 2.383 301 D HA 0.435 5.074 4.640 -0.000 0.000 0.245 301 D C -0.963 175.345 176.300 0.013 0.000 1.263 301 D CA -0.645 53.361 54.000 0.010 0.000 0.936 301 D CB 0.657 41.466 40.800 0.014 0.000 1.053 301 D HN 0.696 nan 8.370 nan 0.000 0.507 302 P HA -0.286 nan 4.420 nan 0.000 0.217 302 P C 1.701 179.011 177.300 0.017 0.000 1.148 302 P CA 2.046 65.154 63.100 0.014 0.000 0.834 302 P CB 0.126 31.831 31.700 0.009 0.000 0.783 303 Q N -0.022 119.786 119.800 0.014 0.000 2.500 303 Q HA -0.097 4.243 4.340 -0.000 0.000 0.213 303 Q C 1.840 177.850 176.000 0.018 0.000 0.974 303 Q CA 1.131 56.942 55.803 0.014 0.000 0.918 303 Q CB -0.727 28.018 28.738 0.011 0.000 0.980 303 Q HN 0.332 nan 8.270 nan 0.000 0.505 304 E N -1.546 118.667 120.200 0.022 0.000 2.474 304 E HA 0.121 4.471 4.350 -0.000 0.000 0.215 304 E C 1.795 178.416 176.600 0.035 0.000 0.867 304 E CA 0.294 56.711 56.400 0.028 0.000 1.135 304 E CB 0.172 29.888 29.700 0.028 0.000 1.147 304 E HN 0.463 nan 8.360 nan 0.000 0.534 305 L N 1.369 122.613 121.223 0.035 0.000 2.027 305 L HA 0.073 4.412 4.340 -0.000 0.000 0.206 305 L C 1.962 178.862 176.870 0.050 0.000 1.074 305 L CA 1.413 56.280 54.840 0.045 0.000 0.745 305 L CB -0.292 41.791 42.059 0.040 0.000 0.898 305 L HN 0.067 nan 8.230 nan 0.000 0.433 306 I N -0.544 120.050 120.570 0.041 0.000 3.528 306 I HA -0.056 4.114 4.170 -0.000 0.000 0.298 306 I C 1.807 177.944 176.117 0.034 0.000 1.281 306 I CA 0.902 62.226 61.300 0.040 0.000 1.269 306 I CB -0.437 37.581 38.000 0.030 0.000 1.013 306 I HN 0.535 nan 8.210 nan 0.000 0.512 307 E N -0.001 120.220 120.200 0.037 0.000 2.367 307 E HA 0.260 4.609 4.350 -0.000 0.000 0.204 307 E C 1.964 178.589 176.600 0.043 0.000 0.840 307 E CA 0.594 57.013 56.400 0.032 0.000 1.051 307 E CB -0.314 29.402 29.700 0.027 0.000 1.051 307 E HN 0.529 nan 8.360 nan 0.000 0.509 308 A N 0.539 123.390 122.820 0.051 0.000 1.935 308 A HA 0.212 4.532 4.320 -0.000 0.000 0.214 308 A C 2.501 180.130 177.584 0.075 0.000 1.178 308 A CA 1.379 53.452 52.037 0.060 0.000 0.640 308 A CB -0.301 18.735 19.000 0.060 0.000 0.825 308 A HN 0.408 nan 8.150 nan 0.000 0.447 309 V N 1.332 121.294 119.914 0.080 0.000 2.867 309 V HA -0.204 3.915 4.120 -0.000 0.000 0.260 309 V C 2.793 178.966 176.094 0.132 0.000 1.099 309 V CA 2.152 64.511 62.300 0.099 0.000 1.122 309 V CB -0.752 31.134 31.823 0.106 0.000 0.708 309 V HN 0.811 nan 8.190 nan 0.000 0.490 310 S N 0.553 116.322 115.700 0.115 0.000 2.412 310 S HA -0.082 4.388 4.470 -0.000 0.000 0.223 310 S C 1.927 176.627 174.600 0.167 0.000 1.048 310 S CA 0.797 59.074 58.200 0.128 0.000 0.954 310 S CB -0.484 62.728 63.200 0.021 0.000 0.840 310 S HN 0.632 nan 8.310 nan 0.000 0.503 311 S N 1.780 117.540 115.700 0.100 0.000 2.607 311 S HA 0.527 4.996 4.470 -0.000 0.000 0.224 311 S C 0.617 175.282 174.600 0.108 0.000 0.969 311 S CA -0.039 58.217 58.200 0.092 0.000 0.927 311 S CB -0.629 62.605 63.200 0.057 0.000 0.772 311 S HN 0.794 nan 8.310 nan 0.000 0.533 312 A N 0.743 123.636 122.820 0.123 0.000 2.310 312 A HA 0.763 5.083 4.320 -0.000 0.000 0.299 312 A C 1.278 178.900 177.584 0.063 0.000 1.147 312 A CA -0.296 51.792 52.037 0.085 0.000 0.818 312 A CB 0.634 19.674 19.000 0.068 0.000 1.096 312 A HN 0.481 nan 8.150 nan 0.000 0.495 313 R N 1.767 122.290 120.500 0.038 0.000 2.173 313 R HA 0.408 4.748 4.340 -0.000 0.000 0.208 313 R C 0.955 177.231 176.300 -0.040 0.000 1.035 313 R CA 1.282 57.386 56.100 0.006 0.000 1.004 313 R CB -0.515 29.809 30.300 0.041 0.000 0.917 313 R HN 1.740 nan 8.270 nan 0.000 0.462 314 G N -0.436 108.349 108.800 -0.026 0.000 2.638 314 G HA2 0.609 4.569 3.960 -0.000 0.000 0.302 314 G HA3 0.609 4.569 3.960 -0.000 0.000 0.302 314 G C -1.117 173.751 174.900 -0.053 0.000 1.365 314 G CA -0.504 44.557 45.100 -0.065 0.000 0.987 314 G HN 0.229 nan 8.290 nan 0.000 0.495 315 I N 1.173 121.672 120.570 -0.118 0.000 2.498 315 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 315 I C -0.618 175.418 176.117 -0.134 0.000 1.032 315 I CA -1.130 60.109 61.300 -0.101 0.000 1.073 315 I CB 2.450 40.365 38.000 -0.142 0.000 1.251 315 I HN 0.099 nan 8.210 nan 0.000 0.426 316 V N 7.075 126.981 119.914 -0.013 0.000 2.495 316 V HA 0.564 4.684 4.120 -0.000 0.000 0.298 316 V C -0.258 175.876 176.094 0.068 0.000 1.031 316 V CA -0.487 61.851 62.300 0.064 0.000 0.871 316 V CB 2.151 34.126 31.823 0.254 0.000 0.988 316 V HN 0.493 nan 8.190 nan 0.000 0.432 317 L N 3.110 124.302 121.223 -0.053 0.000 2.422 317 L HA 0.771 5.111 4.340 -0.000 0.000 0.264 317 L C 0.414 176.892 176.870 -0.654 0.000 0.984 317 L CA -0.529 54.201 54.840 -0.183 0.000 0.819 317 L CB 2.449 44.422 42.059 -0.143 0.000 1.330 317 L HN 0.775 nan 8.230 nan 0.000 0.410 318 G N -0.074 108.221 108.800 -0.842 0.000 2.400 318 G HA2 0.464 4.424 3.960 -0.000 0.000 0.301 318 G HA3 0.464 4.424 3.960 -0.000 0.000 0.301 318 G C -0.027 174.626 174.900 -0.411 0.000 1.154 318 G CA -0.320 44.010 45.100 -1.282 0.000 0.852 318 G HN 0.561 nan 8.290 nan 0.000 0.511 319 T N 1.324 115.735 114.554 -0.238 0.000 2.871 319 T HA 0.274 4.624 4.350 -0.000 0.000 0.296 319 T C -2.300 172.407 174.700 0.012 0.000 0.998 319 T CA -0.841 61.229 62.100 -0.050 0.000 1.162 319 T CB 0.988 69.878 68.868 0.037 0.000 0.947 319 T HN 0.206 nan 8.240 nan 0.000 0.536 320 P HA 0.307 nan 4.420 nan 0.000 0.272 320 P C -2.349 174.873 177.300 -0.130 0.000 1.240 320 P CA -1.513 61.527 63.100 -0.100 0.000 0.791 320 P CB -0.303 31.337 31.700 -0.101 0.000 0.978 321 P HA 0.043 nan 4.420 nan 0.000 0.277 321 P C 0.541 177.762 177.300 -0.133 0.000 1.276 321 P CA 0.003 62.891 63.100 -0.354 0.000 0.788 321 P CB 0.303 31.586 31.700 -0.695 0.000 1.114 322 S N -2.085 113.579 115.700 -0.060 0.000 2.438 322 S HA -0.011 4.459 4.470 -0.000 0.000 0.220 322 S C 2.188 176.754 174.600 -0.057 0.000 1.045 322 S CA 0.871 59.047 58.200 -0.039 0.000 0.940 322 S CB -1.666 61.533 63.200 -0.002 0.000 0.863 322 S HN 0.425 nan 8.310 nan 0.000 0.539 323 Q N 1.879 121.650 119.800 -0.047 0.000 2.084 323 Q HA 0.333 4.673 4.340 -0.000 0.000 0.194 323 Q C -0.057 175.896 176.000 -0.078 0.000 0.969 323 Q CA 1.084 56.858 55.803 -0.048 0.000 0.829 323 Q CB -2.496 26.229 28.738 -0.023 0.000 0.904 323 Q HN 0.622 nan 8.270 nan 0.000 0.464 324 P HA -0.177 nan 4.420 nan 0.000 0.224 324 P C 1.510 178.709 177.300 -0.168 0.000 1.142 324 P CA 1.825 64.840 63.100 -0.142 0.000 0.778 324 P CB -0.079 31.494 31.700 -0.212 0.000 0.764 325 S N -0.774 114.823 115.700 -0.171 0.000 2.382 325 S HA -0.229 4.241 4.470 -0.000 0.000 0.228 325 S C 2.074 176.608 174.600 -0.110 0.000 1.027 325 S CA 1.578 59.687 58.200 -0.153 0.000 0.991 325 S CB -1.521 61.598 63.200 -0.134 0.000 0.823 325 S HN 0.277 nan 8.310 nan 0.000 0.469 326 E N 1.278 121.424 120.200 -0.089 0.000 2.463 326 E HA 0.260 4.610 4.350 -0.000 0.000 0.201 326 E C 1.972 178.534 176.600 -0.064 0.000 1.045 326 E CA 1.191 57.549 56.400 -0.070 0.000 0.872 326 E CB -1.223 28.443 29.700 -0.056 0.000 0.797 326 E HN 0.911 nan 8.360 nan 0.000 0.538 327 A N -0.082 122.695 122.820 -0.073 0.000 1.825 327 A HA 0.234 4.554 4.320 -0.000 0.000 0.214 327 A C 1.512 179.061 177.584 -0.059 0.000 1.206 327 A CA 1.643 53.642 52.037 -0.063 0.000 0.609 327 A CB 0.142 19.099 19.000 -0.071 0.000 0.851 327 A HN 0.699 nan 8.150 nan 0.000 0.445 328 V N -0.465 119.407 119.914 -0.070 0.000 2.313 328 V HA 0.514 4.633 4.120 -0.000 0.000 0.262 328 V C 0.591 176.646 176.094 -0.064 0.000 1.011 328 V CA 0.073 62.338 62.300 -0.060 0.000 0.858 328 V CB 0.356 32.145 31.823 -0.057 0.000 1.104 328 V HN 0.605 nan 8.190 nan 0.000 0.456 329 A N 1.677 124.460 122.820 -0.062 0.000 2.308 329 A HA 0.352 4.672 4.320 -0.000 0.000 0.217 329 A C 1.859 179.415 177.584 -0.047 0.000 1.216 329 A CA 1.018 53.014 52.037 -0.067 0.000 0.864 329 A CB -0.066 18.886 19.000 -0.080 0.000 0.902 329 A HN 0.742 nan 8.150 nan 0.000 0.499 330 T N -1.734 112.798 114.554 -0.037 0.000 3.284 330 T HA 0.485 4.835 4.350 -0.000 0.000 0.252 330 T C 1.219 175.914 174.700 -0.009 0.000 1.144 330 T CA 1.341 63.428 62.100 -0.022 0.000 1.021 330 T CB -0.280 68.575 68.868 -0.021 0.000 0.984 330 T HN 0.566 nan 8.240 nan 0.000 0.545 331 A N -0.522 122.292 122.820 -0.010 0.000 1.977 331 A HA 0.513 4.833 4.320 -0.000 0.000 0.197 331 A C 1.906 179.507 177.584 0.029 0.000 1.554 331 A CA 0.387 52.428 52.037 0.007 0.000 1.037 331 A CB -0.164 18.832 19.000 -0.007 0.000 1.083 331 A HN 0.348 nan 8.150 nan 0.000 0.471 332 L N 0.433 121.661 121.223 0.009 0.000 2.044 332 L HA 0.045 4.384 4.340 -0.000 0.000 0.205 332 L C 2.059 178.958 176.870 0.048 0.000 1.075 332 L CA 2.607 57.464 54.840 0.028 0.000 0.747 332 L CB -0.305 41.735 42.059 -0.032 0.000 0.903 332 L HN 0.225 nan 8.230 nan 0.000 0.435 333 S N -1.389 114.310 115.700 -0.003 0.000 2.555 333 S HA -0.073 4.397 4.470 -0.000 0.000 0.230 333 S C 1.624 176.279 174.600 0.091 0.000 0.978 333 S CA 1.108 59.317 58.200 0.015 0.000 0.934 333 S CB -0.316 62.861 63.200 -0.037 0.000 0.766 333 S HN 0.565 nan 8.310 nan 0.000 0.533 334 T N 2.149 116.749 114.554 0.077 0.000 2.866 334 T HA 0.215 4.565 4.350 -0.000 0.000 0.250 334 T C 1.757 176.520 174.700 0.105 0.000 1.033 334 T CA 0.439 62.583 62.100 0.074 0.000 1.145 334 T CB -0.203 68.694 68.868 0.048 0.000 0.866 334 T HN 0.264 nan 8.240 nan 0.000 0.434 335 I N 0.656 121.306 120.570 0.133 0.000 2.163 335 I HA -0.171 3.998 4.170 -0.000 0.000 0.243 335 I C 2.105 178.341 176.117 0.197 0.000 1.085 335 I CA 1.490 62.892 61.300 0.170 0.000 1.347 335 I CB -0.351 37.777 38.000 0.213 0.000 1.044 335 I HN 0.142 nan 8.210 nan 0.000 0.408 336 F N 1.293 121.252 119.950 0.015 0.000 2.307 336 F HA -0.194 4.333 4.527 -0.000 0.000 0.301 336 F C 2.254 177.995 175.800 -0.099 0.000 1.076 336 F CA 1.285 59.201 58.000 -0.139 0.000 1.383 336 F CB -0.069 38.804 39.000 -0.211 0.000 1.055 336 F HN 0.006 nan 8.300 nan 0.000 0.526 337 A N -1.018 121.857 122.820 0.092 0.000 2.147 337 A HA 0.481 4.800 4.320 -0.000 0.000 0.211 337 A C 1.820 179.406 177.584 0.004 0.000 1.160 337 A CA 0.648 52.703 52.037 0.029 0.000 0.781 337 A CB -0.657 18.379 19.000 0.060 0.000 0.842 337 A HN 0.261 nan 8.150 nan 0.000 0.475 338 A N -0.739 122.101 122.820 0.033 0.000 2.465 338 A HA 0.687 5.006 4.320 -0.000 0.000 0.255 338 A C 0.903 178.547 177.584 0.099 0.000 1.274 338 A CA 0.510 52.575 52.037 0.046 0.000 0.920 338 A CB -0.459 18.575 19.000 0.057 0.000 1.033 338 A HN 0.746 nan 8.150 nan 0.000 0.516 339 A N 0.703 123.566 122.820 0.072 0.000 2.301 339 A HA 0.626 4.946 4.320 -0.000 0.000 0.298 339 A C 0.081 177.750 177.584 0.142 0.000 1.185 339 A CA -0.455 51.661 52.037 0.132 0.000 0.830 339 A CB -0.052 19.011 19.000 0.105 0.000 1.112 339 A HN 0.792 nan 8.150 nan 0.000 0.508 340 H N 0.387 119.451 119.070 -0.011 0.000 2.994 340 H HA 0.565 5.120 4.556 -0.000 0.000 0.276 340 H C 0.632 175.958 175.328 -0.003 0.000 1.575 340 H CA -0.457 55.580 56.048 -0.019 0.000 1.583 340 H CB 0.523 30.281 29.762 -0.007 0.000 1.735 340 H HN 0.501 nan 8.280 nan 0.000 0.901 341 N N -1.407 117.337 118.700 0.072 0.000 2.353 341 N HA -0.011 4.729 4.740 -0.000 0.000 0.185 341 N C 0.994 176.496 175.510 -0.013 0.000 1.098 341 N CA 0.597 53.652 53.050 0.008 0.000 0.872 341 N CB -0.071 38.431 38.487 0.025 0.000 0.970 341 N HN 0.657 nan 8.380 nan 0.000 0.467 342 K N 0.486 120.849 120.400 -0.061 0.000 2.469 342 K HA 0.108 4.428 4.320 -0.000 0.000 0.201 342 K C 0.548 177.090 176.600 -0.097 0.000 1.028 342 K CA 0.029 56.295 56.287 -0.035 0.000 1.170 342 K CB -0.816 31.725 32.500 0.068 0.000 0.874 342 K HN 0.777 nan 8.250 nan 0.000 0.507 343 Q N -1.609 118.087 119.800 -0.173 0.000 2.451 343 Q HA 0.772 5.112 4.340 -0.000 0.000 0.281 343 Q C -0.871 174.984 176.000 -0.241 0.000 1.099 343 Q CA -0.901 54.797 55.803 -0.175 0.000 0.806 343 Q CB 2.053 30.594 28.738 -0.328 0.000 1.419 343 Q HN 0.094 nan 8.270 nan 0.000 0.427 344 A N 1.499 124.088 122.820 -0.386 0.000 2.310 344 A HA 0.620 4.939 4.320 -0.000 0.000 0.299 344 A C -0.917 176.386 177.584 -0.469 0.000 1.147 344 A CA -0.635 50.974 52.037 -0.712 0.000 0.818 344 A CB 0.615 19.228 19.000 -0.644 0.000 1.096 344 A HN 0.658 nan 8.150 nan 0.000 0.495 345 I N 1.659 121.923 120.570 -0.509 0.000 2.418 345 I HA 0.647 4.817 4.170 -0.000 0.000 0.287 345 I C 0.252 176.026 176.117 -0.570 0.000 1.008 345 I CA -0.044 60.948 61.300 -0.514 0.000 1.104 345 I CB 1.633 39.290 38.000 -0.571 0.000 1.264 345 I HN 0.616 nan 8.210 nan 0.000 0.438 346 G N 7.958 116.405 108.800 -0.589 0.000 2.470 346 G HA2 0.673 4.632 3.960 -0.000 0.000 0.320 346 G HA3 0.673 4.632 3.960 -0.000 0.000 0.320 346 G C -1.322 173.374 174.900 -0.340 0.000 1.245 346 G CA -0.564 44.028 45.100 -0.847 0.000 0.935 346 G HN 0.592 nan 8.290 nan 0.000 0.476 347 L N 1.124 122.236 121.223 -0.185 0.000 2.323 347 L HA 0.790 5.130 4.340 -0.000 0.000 0.265 347 L C -0.714 176.289 176.870 0.222 0.000 1.012 347 L CA -1.122 53.698 54.840 -0.033 0.000 0.820 347 L CB 2.339 44.334 42.059 -0.106 0.000 1.334 347 L HN 0.672 nan 8.230 nan 0.000 0.427 348 F N -1.955 118.062 119.950 0.113 0.000 2.641 348 F HA 0.489 5.015 4.527 -0.000 0.000 0.308 348 F C -1.010 174.857 175.800 0.112 0.000 1.105 348 F CA -1.153 56.918 58.000 0.119 0.000 0.964 348 F CB 1.003 40.078 39.000 0.124 0.000 1.294 348 F HN 0.233 nan 8.300 nan 0.000 0.442 349 D N 2.101 122.683 120.400 0.304 0.000 2.343 349 D HA 0.126 4.765 4.640 -0.000 0.000 0.255 349 D C 1.068 177.616 176.300 0.413 0.000 1.187 349 D CA 0.474 54.621 54.000 0.244 0.000 0.875 349 D CB 1.807 42.732 40.800 0.207 0.000 1.136 349 D HN 0.753 nan 8.370 nan 0.000 0.469 350 S N 3.112 119.023 115.700 0.352 0.000 2.481 350 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 350 S C 0.901 175.741 174.600 0.400 0.000 0.996 350 S CA -0.066 58.413 58.200 0.465 0.000 0.942 350 S CB -0.280 63.170 63.200 0.417 0.000 0.768 350 S HN 0.600 nan 8.310 nan 0.000 0.520 351 Y N 1.003 121.388 120.300 0.143 0.000 3.128 351 Y HA -0.059 4.491 4.550 -0.000 0.000 0.187 351 Y C 0.454 176.289 175.900 -0.107 0.000 1.597 351 Y CA -0.063 58.082 58.100 0.074 0.000 1.183 351 Y CB -1.332 37.234 38.460 0.176 0.000 1.454 351 Y HN 0.470 nan 8.280 nan 0.000 0.460 352 G N 0.452 108.976 108.800 -0.460 0.000 2.705 352 G HA2 0.514 4.474 3.960 -0.000 0.000 0.299 352 G HA3 0.514 4.474 3.960 -0.000 0.000 0.299 352 G C 1.015 175.648 174.900 -0.445 0.000 1.315 352 G CA -0.334 44.227 45.100 -0.898 0.000 1.045 352 G HN 0.825 nan 8.290 nan 0.000 0.517 353 G N -1.020 107.614 108.800 -0.277 0.000 2.587 353 G HA2 0.193 4.153 3.960 -0.000 0.000 0.217 353 G HA3 0.193 4.153 3.960 -0.000 0.000 0.217 353 G C 0.651 175.522 174.900 -0.048 0.000 1.240 353 G CA 1.637 46.655 45.100 -0.136 0.000 0.794 353 G HN 1.113 nan 8.290 nan 0.000 0.580 354 D N 0.759 121.192 120.400 0.056 0.000 2.446 354 D HA 0.543 5.183 4.640 -0.000 0.000 0.251 354 D C -1.150 175.219 176.300 0.114 0.000 1.137 354 D CA -0.618 53.418 54.000 0.059 0.000 0.890 354 D CB 0.656 41.480 40.800 0.039 0.000 1.071 354 D HN 0.187 nan 8.370 nan 0.000 0.528 355 D N 0.225 120.692 120.400 0.112 0.000 2.277 355 D HA 0.520 5.160 4.640 -0.000 0.000 0.250 355 D C 0.749 177.087 176.300 0.064 0.000 1.032 355 D CA -0.045 54.034 54.000 0.132 0.000 0.947 355 D CB 1.155 42.053 40.800 0.162 0.000 1.159 355 D HN 0.589 nan 8.370 nan 0.000 0.460 356 E N 0.865 121.089 120.200 0.039 0.000 2.217 356 E HA 0.325 4.675 4.350 -0.000 0.000 0.279 356 E C -2.376 174.240 176.600 0.026 0.000 1.068 356 E CA -1.812 54.594 56.400 0.009 0.000 0.882 356 E CB -0.553 29.135 29.700 -0.021 0.000 1.039 356 E HN 0.201 nan 8.360 nan 0.000 0.418 357 P HA -0.075 nan 4.420 nan 0.000 0.261 357 P C 0.777 178.099 177.300 0.037 0.000 1.165 357 P CA 0.173 63.294 63.100 0.035 0.000 0.759 357 P CB 0.526 32.242 31.700 0.027 0.000 0.772 358 I N 2.886 123.483 120.570 0.045 0.000 2.315 358 I HA -0.245 3.924 4.170 -0.000 0.000 0.248 358 I C 1.357 177.502 176.117 0.047 0.000 1.117 358 I CA 1.593 62.918 61.300 0.041 0.000 1.404 358 I CB 0.050 38.079 38.000 0.049 0.000 1.071 358 I HN 0.326 nan 8.210 nan 0.000 0.419 359 D N 1.154 121.581 120.400 0.045 0.000 2.097 359 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 359 D C 2.208 178.539 176.300 0.052 0.000 0.989 359 D CA 1.583 55.610 54.000 0.045 0.000 0.827 359 D CB -0.128 40.695 40.800 0.038 0.000 0.966 359 D HN 0.488 nan 8.370 nan 0.000 0.456 360 A N 1.009 123.855 122.820 0.043 0.000 1.940 360 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 360 A C 2.203 179.826 177.584 0.065 0.000 1.176 360 A CA 0.965 53.026 52.037 0.040 0.000 0.631 360 A CB -0.686 18.325 19.000 0.017 0.000 0.814 360 A HN 0.194 nan 8.150 nan 0.000 0.446 361 L N -1.282 119.990 121.223 0.081 0.000 2.291 361 L HA -0.007 4.333 4.340 -0.000 0.000 0.214 361 L C 2.099 179.141 176.870 0.286 0.000 1.120 361 L CA 1.125 56.059 54.840 0.157 0.000 0.799 361 L CB -0.239 41.901 42.059 0.136 0.000 0.925 361 L HN 0.405 nan 8.230 nan 0.000 0.446 362 L N -1.013 120.316 121.223 0.177 0.000 2.127 362 L HA 0.131 4.471 4.340 -0.000 0.000 0.203 362 L C 2.484 179.455 176.870 0.169 0.000 1.080 362 L CA 1.680 56.622 54.840 0.170 0.000 0.768 362 L CB -0.797 41.303 42.059 0.067 0.000 0.924 362 L HN 0.163 nan 8.230 nan 0.000 0.444 363 A N -0.877 122.013 122.820 0.117 0.000 1.978 363 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 363 A C 2.159 179.808 177.584 0.107 0.000 1.170 363 A CA 2.018 54.108 52.037 0.088 0.000 0.636 363 A CB -0.552 18.485 19.000 0.060 0.000 0.810 363 A HN 0.671 nan 8.150 nan 0.000 0.448 364 Q N -2.248 117.644 119.800 0.154 0.000 2.245 364 Q HA -0.008 4.332 4.340 -0.000 0.000 0.201 364 Q C 1.521 177.571 176.000 0.084 0.000 0.955 364 Q CA 1.079 57.000 55.803 0.196 0.000 0.870 364 Q CB -0.127 28.770 28.738 0.266 0.000 0.945 364 Q HN 0.726 nan 8.270 nan 0.000 0.461 365 F N 0.072 120.086 119.950 0.107 0.000 2.416 365 F HA -0.020 4.507 4.527 -0.000 0.000 0.296 365 F C 2.817 178.573 175.800 -0.073 0.000 1.099 365 F CA 1.082 59.061 58.000 -0.035 0.000 1.427 365 F CB -0.170 38.818 39.000 -0.020 0.000 1.079 365 F HN -0.006 nan 8.300 nan 0.000 0.536 366 R N 0.308 120.890 120.500 0.137 0.000 2.075 366 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 366 R C 1.675 177.987 176.300 0.021 0.000 1.126 366 R CA 1.887 58.025 56.100 0.064 0.000 0.963 366 R CB -1.964 28.366 30.300 0.051 0.000 0.858 366 R HN 0.295 nan 8.270 nan 0.000 0.435 367 N N 0.358 119.062 118.700 0.006 0.000 2.635 367 N HA 0.034 4.774 4.740 -0.000 0.000 0.191 367 N C 0.846 176.318 175.510 -0.064 0.000 1.155 367 N CA 0.659 53.697 53.050 -0.020 0.000 0.927 367 N CB 0.088 38.571 38.487 -0.007 0.000 0.976 367 N HN 0.467 nan 8.380 nan 0.000 0.448 368 L N -1.959 119.208 121.223 -0.092 0.000 2.693 368 L HA 0.303 4.643 4.340 -0.000 0.000 0.235 368 L C 1.058 177.898 176.870 -0.050 0.000 1.127 368 L CA -0.002 54.762 54.840 -0.126 0.000 0.914 368 L CB 0.177 42.082 42.059 -0.257 0.000 1.193 368 L HN 0.193 nan 8.230 nan 0.000 0.502 369 G N 0.771 109.560 108.800 -0.019 0.000 2.141 369 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 369 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 369 G C -0.144 174.770 174.900 0.024 0.000 0.982 369 G CA -0.318 44.784 45.100 0.003 0.000 0.662 369 G HN 0.132 nan 8.290 nan 0.000 0.527 370 L N 2.680 123.921 121.223 0.029 0.000 2.350 370 L HA 0.555 4.894 4.340 -0.000 0.000 0.275 370 L C 1.095 177.986 176.870 0.035 0.000 1.099 370 L CA -0.997 53.856 54.840 0.021 0.000 0.808 370 L CB 0.749 42.809 42.059 0.001 0.000 1.149 370 L HN 0.449 nan 8.230 nan 0.000 0.442 371 H N -0.442 118.572 119.070 -0.094 0.000 2.483 371 H HA 0.429 4.985 4.556 -0.000 0.000 0.338 371 H C -0.410 174.831 175.328 -0.144 0.000 1.152 371 H CA -0.900 55.083 56.048 -0.108 0.000 1.264 371 H CB 0.742 30.430 29.762 -0.123 0.000 1.510 371 H HN 0.603 nan 8.280 nan 0.000 0.530 372 T N -1.239 113.216 114.554 -0.166 0.000 2.851 372 T HA 0.407 4.757 4.350 -0.000 0.000 0.298 372 T C 1.304 175.802 174.700 -0.336 0.000 0.977 372 T CA -0.265 61.667 62.100 -0.281 0.000 1.126 372 T CB 1.055 69.820 68.868 -0.173 0.000 0.916 372 T HN 0.752 nan 8.240 nan 0.000 0.529 373 A N 3.369 125.896 122.820 -0.488 0.000 1.897 373 A HA 0.404 4.724 4.320 -0.000 0.000 0.215 373 A C 0.615 178.131 177.584 -0.114 0.000 1.181 373 A CA 0.501 52.323 52.037 -0.358 0.000 0.620 373 A CB -0.632 18.116 19.000 -0.421 0.000 0.821 373 A HN 1.033 nan 8.150 nan 0.000 0.443 374 F N -4.785 115.152 119.950 -0.020 0.000 2.741 374 F HA 0.677 5.204 4.527 -0.000 0.000 0.313 374 F C -3.385 172.421 175.800 0.010 0.000 1.153 374 F CA -2.942 55.069 58.000 0.018 0.000 0.931 374 F CB 0.227 39.254 39.000 0.045 0.000 1.335 374 F HN -0.323 nan 8.300 nan 0.000 0.460 375 P HA 0.275 nan 4.420 nan 0.000 0.268 375 P C -2.635 174.831 177.300 0.276 0.000 1.205 375 P CA -0.739 62.478 63.100 0.195 0.000 0.771 375 P CB 0.162 31.951 31.700 0.147 0.000 0.858 376 P HA 0.006 nan 4.420 nan 0.000 0.262 376 P C -0.288 177.133 177.300 0.202 0.000 1.182 376 P CA 0.607 63.807 63.100 0.167 0.000 0.761 376 P CB 0.065 31.818 31.700 0.088 0.000 0.795 377 I N 4.465 125.197 120.570 0.270 0.000 2.311 377 I HA 0.110 4.280 4.170 -0.000 0.000 0.297 377 I C 1.053 177.258 176.117 0.147 0.000 1.131 377 I CA 0.000 61.410 61.300 0.183 0.000 1.289 377 I CB -0.153 37.964 38.000 0.194 0.000 1.446 377 I HN 0.180 nan 8.210 nan 0.000 0.524 378 R N 4.554 125.103 120.500 0.083 0.000 2.410 378 R HA 0.605 4.944 4.340 -0.000 0.000 0.288 378 R C -0.707 175.596 176.300 0.006 0.000 1.051 378 R CA -0.426 55.710 56.100 0.061 0.000 1.021 378 R CB 2.027 32.355 30.300 0.047 0.000 1.032 378 R HN 0.378 nan 8.270 nan 0.000 0.481 379 V N 1.984 121.901 119.914 0.005 0.000 2.610 379 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 379 V C -0.131 175.905 176.094 -0.097 0.000 1.055 379 V CA -0.252 61.983 62.300 -0.109 0.000 0.902 379 V CB 1.323 33.032 31.823 -0.190 0.000 1.030 379 V HN 0.921 nan 8.190 nan 0.000 0.448 380 K N 2.671 123.006 120.400 -0.107 0.000 2.374 380 K HA 0.677 4.997 4.320 -0.000 0.000 0.196 380 K C 0.337 176.890 176.600 -0.077 0.000 1.023 380 K CA 1.312 57.613 56.287 0.024 0.000 1.103 380 K CB -0.323 32.209 32.500 0.053 0.000 0.848 380 K HN 1.270 nan 8.250 nan 0.000 0.528 381 D N -0.949 119.159 120.400 -0.487 0.000 2.732 381 D HA 0.482 5.122 4.640 -0.000 0.000 0.292 381 D C -0.556 175.214 176.300 -0.883 0.000 1.135 381 D CA -0.221 53.482 54.000 -0.494 0.000 1.071 381 D CB 0.335 41.024 40.800 -0.186 0.000 1.457 381 D HN 0.336 nan 8.370 nan 0.000 0.547 382 Q N -0.005 119.526 119.800 -0.448 0.000 2.286 382 Q HA 0.283 4.623 4.340 -0.000 0.000 0.290 382 Q C -2.128 173.555 176.000 -0.528 0.000 1.049 382 Q CA -0.577 54.972 55.803 -0.423 0.000 0.923 382 Q CB 0.238 28.915 28.738 -0.102 0.000 1.183 382 Q HN 0.206 nan 8.270 nan 0.000 0.383 383 P HA -0.029 nan 4.420 nan 0.000 0.262 383 P C -0.767 176.314 177.300 -0.364 0.000 1.199 383 P CA 0.170 62.866 63.100 -0.673 0.000 0.763 383 P CB 0.683 31.758 31.700 -1.043 0.000 0.790 384 T N -0.569 113.834 114.554 -0.252 0.000 2.852 384 T HA 0.161 4.510 4.350 -0.000 0.000 0.281 384 T C 1.343 176.055 174.700 0.020 0.000 0.993 384 T CA -0.513 61.536 62.100 -0.085 0.000 0.933 384 T CB 0.680 69.495 68.868 -0.088 0.000 1.187 384 T HN 0.479 nan 8.240 nan 0.000 0.559 385 E N 0.152 120.389 120.200 0.062 0.000 2.268 385 E HA -0.044 4.306 4.350 -0.000 0.000 0.195 385 E C 2.125 178.753 176.600 0.045 0.000 0.995 385 E CA 0.835 57.300 56.400 0.109 0.000 0.836 385 E CB -0.518 29.205 29.700 0.039 0.000 0.763 385 E HN 0.672 nan 8.360 nan 0.000 0.491 386 A N 1.898 124.705 122.820 -0.021 0.000 1.898 386 A HA -0.109 4.210 4.320 -0.000 0.000 0.216 386 A C 2.256 179.789 177.584 -0.086 0.000 1.181 386 A CA 1.217 53.225 52.037 -0.048 0.000 0.620 386 A CB -0.424 18.541 19.000 -0.057 0.000 0.819 386 A HN 0.272 nan 8.150 nan 0.000 0.442 387 I N -1.260 119.215 120.570 -0.159 0.000 2.127 387 I HA -0.250 3.920 4.170 -0.000 0.000 0.241 387 I C 2.423 178.380 176.117 -0.268 0.000 1.075 387 I CA 1.606 62.749 61.300 -0.262 0.000 1.334 387 I CB -1.701 36.045 38.000 -0.423 0.000 1.040 387 I HN 0.404 nan 8.210 nan 0.000 0.405 388 Y N 0.966 121.182 120.300 -0.139 0.000 2.256 388 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 388 Y C 2.802 178.627 175.900 -0.126 0.000 1.155 388 Y CA 1.625 59.642 58.100 -0.137 0.000 1.203 388 Y CB -0.742 37.646 38.460 -0.120 0.000 0.980 388 Y HN 0.256 nan 8.280 nan 0.000 0.530 389 Q N 0.546 120.363 119.800 0.028 0.000 2.119 389 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 389 Q C 2.263 178.222 176.000 -0.068 0.000 0.972 389 Q CA 1.841 57.632 55.803 -0.020 0.000 0.847 389 Q CB -0.287 28.437 28.738 -0.022 0.000 0.903 389 Q HN 0.605 nan 8.270 nan 0.000 0.433 390 Q N -1.145 118.599 119.800 -0.094 0.000 2.124 390 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 390 Q C 1.985 177.869 176.000 -0.194 0.000 0.977 390 Q CA 1.780 57.506 55.803 -0.127 0.000 0.850 390 Q CB -0.238 28.431 28.738 -0.115 0.000 0.901 390 Q HN 0.538 nan 8.270 nan 0.000 0.429 391 C N 0.548 119.735 119.300 -0.188 0.000 2.429 391 C HA -0.116 4.343 4.460 -0.000 0.000 0.277 391 C C 2.495 177.357 174.990 -0.214 0.000 1.262 391 C CA 1.172 60.051 59.018 -0.233 0.000 1.733 391 C CB -0.867 26.754 27.740 -0.199 0.000 2.010 391 C HN 0.686 nan 8.230 nan 0.000 0.483 392 E N 0.995 121.115 120.200 -0.133 0.000 2.106 392 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 392 E C 1.981 178.507 176.600 -0.122 0.000 0.984 392 E CA 1.244 57.580 56.400 -0.106 0.000 0.806 392 E CB -0.115 29.546 29.700 -0.065 0.000 0.750 392 E HN 0.619 nan 8.360 nan 0.000 0.458 393 E N -0.402 119.719 120.200 -0.132 0.000 2.208 393 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 393 E C 2.059 178.556 176.600 -0.172 0.000 0.988 393 E CA 0.764 57.093 56.400 -0.117 0.000 0.828 393 E CB 0.146 29.793 29.700 -0.089 0.000 0.763 393 E HN 0.129 nan 8.360 nan 0.000 0.478 394 S N 0.383 115.883 115.700 -0.333 0.000 2.355 394 S HA -0.092 4.378 4.470 -0.000 0.000 0.222 394 S C 2.075 176.430 174.600 -0.408 0.000 1.031 394 S CA 1.059 58.868 58.200 -0.651 0.000 0.993 394 S CB -0.402 61.897 63.200 -1.501 0.000 0.859 394 S HN 0.466 nan 8.310 nan 0.000 0.453 395 G N 1.042 109.673 108.800 -0.282 0.000 2.422 395 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.218 395 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.218 395 G C 1.437 176.332 174.900 -0.007 0.000 1.146 395 G CA 1.509 46.570 45.100 -0.065 0.000 0.769 395 G HN 0.477 nan 8.290 nan 0.000 0.547 396 T N 0.356 114.884 114.554 -0.044 0.000 2.777 396 T HA -0.075 4.275 4.350 -0.000 0.000 0.266 396 T C 2.010 176.713 174.700 0.005 0.000 1.040 396 T CA 1.518 63.604 62.100 -0.023 0.000 1.141 396 T CB -0.248 68.593 68.868 -0.045 0.000 0.868 396 T HN 0.389 nan 8.240 nan 0.000 0.444 397 D N 0.923 121.340 120.400 0.027 0.000 2.087 397 D HA -0.100 4.540 4.640 -0.000 0.000 0.192 397 D C 2.063 178.512 176.300 0.248 0.000 0.993 397 D CA 0.829 54.894 54.000 0.108 0.000 0.828 397 D CB -0.432 40.478 40.800 0.184 0.000 0.968 397 D HN 0.166 nan 8.370 nan 0.000 0.448 398 L N 0.310 121.719 121.223 0.311 0.000 2.043 398 L HA -0.013 4.326 4.340 -0.000 0.000 0.212 398 L C 2.222 179.240 176.870 0.247 0.000 1.075 398 L CA 2.588 57.639 54.840 0.353 0.000 0.752 398 L CB -1.180 41.102 42.059 0.372 0.000 0.891 398 L HN 0.187 nan 8.230 nan 0.000 0.432 399 G N -1.426 107.464 108.800 0.150 0.000 2.459 399 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 399 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 399 G C 1.455 176.399 174.900 0.073 0.000 1.183 399 G CA 0.803 45.959 45.100 0.094 0.000 0.776 399 G HN 0.573 nan 8.290 nan 0.000 0.552 400 Q N -0.899 118.909 119.800 0.014 0.000 2.170 400 Q HA -0.135 4.204 4.340 -0.000 0.000 0.203 400 Q C 2.324 178.281 176.000 -0.071 0.000 0.976 400 Q CA 1.149 56.903 55.803 -0.081 0.000 0.858 400 Q CB -0.178 28.438 28.738 -0.204 0.000 0.907 400 Q HN 0.763 nan 8.270 nan 0.000 0.433 401 W N 0.407 121.735 121.300 0.048 0.000 2.409 401 W HA -0.075 4.585 4.660 -0.000 0.000 0.299 401 W C 1.854 178.404 176.519 0.051 0.000 1.203 401 W CA 0.372 57.748 57.345 0.053 0.000 1.298 401 W CB -0.001 29.504 29.460 0.075 0.000 1.127 401 W HN 0.087 nan 8.180 nan 0.000 0.528 402 L N -0.954 120.444 121.223 0.291 0.000 2.056 402 L HA -0.179 4.160 4.340 -0.000 0.000 0.207 402 L C 2.518 179.465 176.870 0.128 0.000 1.078 402 L CA 1.426 56.378 54.840 0.186 0.000 0.749 402 L CB -1.311 40.832 42.059 0.141 0.000 0.901 402 L HN -0.095 nan 8.230 nan 0.000 0.433 403 T N -0.558 114.054 114.554 0.095 0.000 2.833 403 T HA -0.221 4.128 4.350 -0.000 0.000 0.269 403 T C 2.072 176.803 174.700 0.052 0.000 1.054 403 T CA 1.312 63.446 62.100 0.056 0.000 1.135 403 T CB -0.092 68.793 68.868 0.027 0.000 0.869 403 T HN 0.243 nan 8.240 nan 0.000 0.466 404 R N 0.272 120.809 120.500 0.062 0.000 2.081 404 R HA 0.005 4.344 4.340 -0.000 0.000 0.235 404 R C 2.496 178.848 176.300 0.087 0.000 1.131 404 R CA 1.480 57.615 56.100 0.057 0.000 0.960 404 R CB -0.513 29.821 30.300 0.056 0.000 0.856 404 R HN 0.382 nan 8.270 nan 0.000 0.436 405 A N 0.983 123.876 122.820 0.123 0.000 1.969 405 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 405 A C 1.717 179.344 177.584 0.072 0.000 1.169 405 A CA 1.618 53.718 52.037 0.104 0.000 0.635 405 A CB -0.382 18.688 19.000 0.117 0.000 0.810 405 A HN 0.371 nan 8.150 nan 0.000 0.445 406 D N 0.017 120.457 120.400 0.067 0.000 2.117 406 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 406 D C 2.308 178.632 176.300 0.040 0.000 0.982 406 D CA 1.362 55.392 54.000 0.051 0.000 0.828 406 D CB -0.296 40.533 40.800 0.048 0.000 0.967 406 D HN 0.374 nan 8.370 nan 0.000 0.464 407 A N 0.988 123.830 122.820 0.037 0.000 1.883 407 A HA -0.188 4.131 4.320 -0.000 0.000 0.217 407 A C 2.392 179.993 177.584 0.028 0.000 1.186 407 A CA 1.167 53.220 52.037 0.027 0.000 0.624 407 A CB -0.789 18.224 19.000 0.021 0.000 0.822 407 A HN 0.240 nan 8.150 nan 0.000 0.444 408 I N -0.841 119.750 120.570 0.035 0.000 2.179 408 I HA -0.271 3.898 4.170 -0.000 0.000 0.242 408 I C 2.738 178.872 176.117 0.029 0.000 1.088 408 I CA 1.283 62.603 61.300 0.033 0.000 1.357 408 I CB -0.448 37.576 38.000 0.041 0.000 1.051 408 I HN 0.308 nan 8.210 nan 0.000 0.409 409 Q N 0.532 120.351 119.800 0.032 0.000 2.079 409 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 409 Q C 1.234 177.249 176.000 0.024 0.000 0.974 409 Q CA 1.005 56.825 55.803 0.028 0.000 0.840 409 Q CB -0.650 28.108 28.738 0.032 0.000 0.898 409 Q HN 0.476 nan 8.270 nan 0.000 0.430 413 S N 0.868 116.576 115.700 0.013 0.000 2.365 413 S HA -0.013 4.456 4.470 -0.000 0.000 0.225 413 S C 1.243 175.849 174.600 0.010 0.000 1.039 413 S CA 1.743 59.950 58.200 0.012 0.000 1.033 413 S CB -0.801 62.407 63.200 0.013 0.000 0.887 413 S HN 0.825 nan 8.310 nan 0.000 0.447 414 L N 0.000 121.229 121.223 0.010 0.000 2.949 414 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 414 L CA 0.000 54.845 54.840 0.008 0.000 0.813 414 L CB 0.000 42.064 42.059 0.008 0.000 0.961 414 L HN 0.000 nan 8.230 nan 0.000 0.502