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 1gxs_1_B DATA FIRST_RESID 283 DATA SEQUENCE LPPYDPCAVF NSINYLNLPE VQTALHANVS GIVEYPWTVC SNTIFDQWGQ DATA SEQUENCE AADDLLPVYR ELIQAGLRVW VYSGDTDSVV PVSSTRRSLA ALELPVKTSW DATA SEQUENCE YPWYMAPTER EVGGWSVQYE GLTYVTVRGA GHLVPVHRPA QAFLLFKQFL DATA SEQUENCE KGEPMPAE 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 283 L HA 0.000 nan 4.340 nan 0.000 0.249 283 L C 0.000 176.871 176.870 0.001 0.000 1.165 283 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 283 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 284 P HA 0.513 nan 4.420 nan 0.000 0.272 284 P C -2.479 174.835 177.300 0.024 0.000 1.230 284 P CA -0.772 62.330 63.100 0.004 0.000 0.788 284 P CB -0.215 31.479 31.700 -0.011 0.000 0.949 285 P HA -0.054 nan 4.420 nan 0.000 0.268 285 P C -0.635 176.716 177.300 0.086 0.000 1.208 285 P CA -0.224 62.917 63.100 0.067 0.000 0.777 285 P CB 0.284 32.017 31.700 0.056 0.000 0.875 286 Y N 1.535 121.843 120.300 0.014 0.000 2.811 286 Y HA 0.036 4.585 4.550 -0.001 0.000 0.334 286 Y C 0.138 176.052 175.900 0.023 0.000 1.247 286 Y CA 0.495 58.602 58.100 0.013 0.000 1.526 286 Y CB 0.006 38.492 38.460 0.043 0.000 1.284 286 Y HN 0.276 nan 8.280 nan 0.000 0.586 287 D N 8.327 128.290 120.400 -0.727 0.000 2.549 287 D HA 0.267 4.906 4.640 -0.002 0.000 0.251 287 D C -2.044 173.751 176.300 -0.842 0.000 1.153 287 D CA -2.164 51.489 54.000 -0.579 0.000 0.861 287 D CB 1.922 42.572 40.800 -0.249 0.000 1.207 287 D HN 0.405 nan 8.370 nan 0.000 0.543 288 P HA 0.028 nan 4.420 nan 0.000 0.233 288 P C 0.746 177.996 177.300 -0.082 0.000 1.167 288 P CA 0.211 63.126 63.100 -0.309 0.000 0.770 288 P CB 0.275 31.955 31.700 -0.034 0.000 0.837 289 C N -0.385 118.888 119.300 -0.044 0.000 2.688 289 C HA 0.481 4.940 4.460 -0.002 0.000 0.297 289 C C 2.509 177.581 174.990 0.136 0.000 1.308 289 C CA 0.169 59.270 59.018 0.138 0.000 1.726 289 C CB -1.770 26.074 27.740 0.175 0.000 1.982 289 C HN 0.242 nan 8.230 nan 0.000 0.604 290 A N 1.158 123.974 122.820 -0.006 0.000 2.070 290 A HA -0.060 4.259 4.320 -0.002 0.000 0.220 290 A C 2.173 179.763 177.584 0.010 0.000 1.159 290 A CA 1.984 54.020 52.037 -0.002 0.000 0.656 290 A CB -0.449 18.518 19.000 -0.055 0.000 0.800 290 A HN 0.485 nan 8.150 nan 0.000 0.453 291 V N -2.598 117.281 119.914 -0.058 0.000 2.380 291 V HA -0.298 3.821 4.120 -0.002 0.000 0.251 291 V C 2.174 178.199 176.094 -0.115 0.000 1.063 291 V CA 2.025 64.249 62.300 -0.128 0.000 1.055 291 V CB -1.528 30.108 31.823 -0.311 0.000 0.657 291 V HN 0.445 nan 8.190 nan 0.000 0.455 292 F N 1.824 121.800 119.950 0.043 0.000 2.269 292 F HA -0.089 4.436 4.527 -0.003 0.000 0.301 292 F C 2.151 177.989 175.800 0.064 0.000 1.082 292 F CA 1.851 59.883 58.000 0.054 0.000 1.360 292 F CB -1.056 37.960 39.000 0.027 0.000 1.041 292 F HN 0.262 nan 8.300 nan 0.000 0.512 293 N N -0.578 118.232 118.700 0.183 0.000 2.171 293 N HA -0.144 4.595 4.740 -0.002 0.000 0.184 293 N C 1.975 177.554 175.510 0.115 0.000 1.021 293 N CA 1.277 54.401 53.050 0.124 0.000 0.854 293 N CB -0.274 38.248 38.487 0.057 0.000 0.994 293 N HN 0.203 nan 8.380 nan 0.000 0.426 294 S N 0.624 116.378 115.700 0.090 0.000 2.428 294 S HA 0.037 4.506 4.470 -0.002 0.000 0.230 294 S C 1.883 176.566 174.600 0.138 0.000 1.014 294 S CA 0.369 58.617 58.200 0.079 0.000 0.957 294 S CB -0.428 62.789 63.200 0.030 0.000 0.784 294 S HN 0.214 nan 8.310 nan 0.000 0.499 295 I N 2.440 123.160 120.570 0.251 0.000 2.179 295 I HA -0.181 3.988 4.170 -0.002 0.000 0.242 295 I C 2.738 179.002 176.117 0.245 0.000 1.088 295 I CA 1.617 63.135 61.300 0.363 0.000 1.357 295 I CB -0.549 37.619 38.000 0.280 0.000 1.051 295 I HN 0.390 nan 8.210 nan 0.000 0.409 296 N N 0.310 119.130 118.700 0.200 0.000 2.043 296 N HA -0.304 4.436 4.740 -0.002 0.000 0.193 296 N C 2.046 177.622 175.510 0.110 0.000 1.037 296 N CA 1.648 54.788 53.050 0.150 0.000 0.851 296 N CB -0.332 38.241 38.487 0.143 0.000 1.027 296 N HN 0.296 nan 8.380 nan 0.000 0.422 297 Y N 0.100 120.396 120.300 -0.007 0.000 2.145 297 Y HA -0.088 4.464 4.550 0.003 0.000 0.286 297 Y C 1.722 177.553 175.900 -0.116 0.000 1.145 297 Y CA 1.234 59.298 58.100 -0.060 0.000 1.148 297 Y CB -0.380 38.032 38.460 -0.081 0.000 0.981 297 Y HN 0.136 nan 8.280 nan 0.000 0.507 298 L N 0.851 121.984 121.223 -0.149 0.000 2.465 298 L HA -0.110 4.229 4.340 -0.002 0.000 0.224 298 L C 1.199 177.932 176.870 -0.228 0.000 1.145 298 L CA 1.241 55.851 54.840 -0.383 0.000 0.834 298 L CB -0.964 40.566 42.059 -0.883 0.000 0.944 298 L HN 0.357 nan 8.230 nan 0.000 0.451 299 N N -0.961 117.701 118.700 -0.065 0.000 2.230 299 N HA 0.061 4.800 4.740 -0.002 0.000 0.202 299 N C 0.038 175.515 175.510 -0.055 0.000 1.119 299 N CA -0.153 52.906 53.050 0.015 0.000 0.851 299 N CB 0.713 39.267 38.487 0.112 0.000 0.990 299 N HN 0.114 nan 8.380 nan 0.000 0.497 300 L N 1.736 122.870 121.223 -0.150 0.000 2.367 300 L HA 0.203 4.542 4.340 -0.002 0.000 0.275 300 L C -1.188 175.593 176.870 -0.149 0.000 1.129 300 L CA -1.406 53.342 54.840 -0.154 0.000 0.839 300 L CB 0.748 42.658 42.059 -0.248 0.000 1.133 300 L HN -0.095 nan 8.230 nan 0.000 0.453 301 P HA -0.148 nan 4.420 nan 0.000 0.215 301 P C 0.892 178.133 177.300 -0.099 0.000 1.153 301 P CA 1.120 64.172 63.100 -0.079 0.000 0.853 301 P CB 0.357 32.027 31.700 -0.050 0.000 0.788 302 E N -0.719 119.416 120.200 -0.109 0.000 2.153 302 E HA -0.101 4.248 4.350 -0.002 0.000 0.194 302 E C 1.939 178.449 176.600 -0.149 0.000 0.988 302 E CA 0.791 57.127 56.400 -0.107 0.000 0.811 302 E CB -1.376 28.270 29.700 -0.091 0.000 0.746 302 E HN 0.078 nan 8.360 nan 0.000 0.466 303 V N 1.131 120.905 119.914 -0.233 0.000 2.323 303 V HA -0.247 3.872 4.120 -0.002 0.000 0.244 303 V C 2.222 178.177 176.094 -0.231 0.000 1.041 303 V CA 1.832 63.947 62.300 -0.309 0.000 1.025 303 V CB -0.551 30.900 31.823 -0.621 0.000 0.656 303 V HN 0.262 nan 8.190 nan 0.000 0.451 304 Q N -0.277 119.406 119.800 -0.195 0.000 2.124 304 Q HA -0.188 4.151 4.340 -0.002 0.000 0.202 304 Q C 2.306 178.238 176.000 -0.115 0.000 0.977 304 Q CA 2.025 57.744 55.803 -0.141 0.000 0.850 304 Q CB -0.451 28.230 28.738 -0.095 0.000 0.901 304 Q HN 0.631 nan 8.270 nan 0.000 0.429 305 T N 1.119 115.614 114.554 -0.099 0.000 2.708 305 T HA -0.166 4.183 4.350 -0.002 0.000 0.266 305 T C 1.968 176.589 174.700 -0.133 0.000 1.037 305 T CA 1.344 63.402 62.100 -0.070 0.000 1.146 305 T CB -0.302 68.538 68.868 -0.046 0.000 0.865 305 T HN 0.415 nan 8.240 nan 0.000 0.435 306 A N 0.880 123.599 122.820 -0.168 0.000 1.972 306 A HA 0.022 4.341 4.320 -0.002 0.000 0.219 306 A C 2.080 179.411 177.584 -0.423 0.000 1.169 306 A CA 1.112 53.016 52.037 -0.222 0.000 0.635 306 A CB -0.596 18.318 19.000 -0.142 0.000 0.810 306 A HN 0.359 nan 8.150 nan 0.000 0.446 307 L N -1.162 119.856 121.223 -0.342 0.000 2.492 307 L HA 0.105 4.444 4.340 -0.002 0.000 0.223 307 L C 0.272 176.929 176.870 -0.355 0.000 1.132 307 L CA 1.120 55.767 54.840 -0.322 0.000 0.850 307 L CB -1.253 40.699 42.059 -0.178 0.000 0.966 307 L HN 0.701 nan 8.230 nan 0.000 0.454 308 H N -2.226 116.830 119.070 -0.023 0.000 2.826 308 H HA -0.107 4.445 4.556 -0.006 0.000 0.306 308 H C 0.347 175.669 175.328 -0.010 0.000 1.235 308 H CA 0.183 56.222 56.048 -0.014 0.000 1.150 308 H CB -1.720 28.038 29.762 -0.007 0.000 1.409 308 H HN 0.402 nan 8.280 nan 0.000 0.420 309 A N 0.777 123.613 122.820 0.026 0.000 2.340 309 A HA 0.579 4.898 4.320 -0.002 0.000 0.331 309 A C 0.775 178.370 177.584 0.018 0.000 1.140 309 A CA -0.105 51.946 52.037 0.024 0.000 0.801 309 A CB 0.956 19.950 19.000 -0.009 0.000 1.234 309 A HN 0.505 nan 8.150 nan 0.000 0.469 310 N N 0.464 119.178 118.700 0.024 0.000 2.696 310 N HA -0.139 4.600 4.740 -0.002 0.000 0.256 310 N C -0.477 175.034 175.510 0.001 0.000 1.031 310 N CA 0.880 53.933 53.050 0.005 0.000 0.730 310 N CB -1.391 37.097 38.487 0.002 0.000 0.894 310 N HN 0.631 nan 8.380 nan 0.000 0.544 311 V N 1.601 121.522 119.914 0.012 0.000 2.493 311 V HA 0.049 4.168 4.120 -0.002 0.000 0.292 311 V C 1.292 177.386 176.094 0.000 0.000 1.016 311 V CA 0.565 62.874 62.300 0.014 0.000 1.097 311 V CB 0.360 32.196 31.823 0.021 0.000 0.947 311 V HN 1.022 nan 8.190 nan 0.000 0.479 312 S N 2.686 118.385 115.700 -0.001 0.000 3.614 312 S HA -0.202 4.267 4.470 -0.002 0.000 0.360 312 S C 1.166 175.758 174.600 -0.013 0.000 1.023 312 S CA 0.947 59.143 58.200 -0.006 0.000 1.114 312 S CB -2.113 61.085 63.200 -0.004 0.000 0.907 312 S HN 2.712 nan 8.310 nan 0.000 0.470 313 G N 0.458 109.247 108.800 -0.018 0.000 2.187 313 G HA2 -0.377 3.582 3.960 -0.002 0.000 0.261 313 G HA3 -0.377 3.582 3.960 -0.002 0.000 0.261 313 G C 0.531 175.406 174.900 -0.042 0.000 1.000 313 G CA 0.472 45.555 45.100 -0.028 0.000 0.718 313 G HN 1.233 nan 8.290 nan 0.000 0.519 314 I N -0.175 120.371 120.570 -0.040 0.000 2.657 314 I HA 0.034 4.203 4.170 -0.002 0.000 0.261 314 I C 1.445 177.506 176.117 -0.093 0.000 1.212 314 I CA 1.421 62.692 61.300 -0.048 0.000 1.453 314 I CB 0.143 38.126 38.000 -0.028 0.000 1.092 314 I HN 0.348 nan 8.210 nan 0.000 0.452 315 V N -0.367 119.458 119.914 -0.149 0.000 2.495 315 V HA 0.298 4.417 4.120 -0.002 0.000 0.298 315 V C 0.592 176.488 176.094 -0.329 0.000 1.031 315 V CA -0.485 61.625 62.300 -0.317 0.000 0.871 315 V CB 1.765 33.330 31.823 -0.430 0.000 0.988 315 V HN 0.346 nan 8.190 nan 0.000 0.432 316 E N 4.920 124.911 120.200 -0.349 0.000 2.299 316 E HA 0.095 4.444 4.350 -0.002 0.000 0.193 316 E C 0.115 176.681 176.600 -0.058 0.000 0.998 316 E CA 0.593 56.908 56.400 -0.142 0.000 0.851 316 E CB -0.424 29.260 29.700 -0.027 0.000 0.795 316 E HN 0.872 nan 8.360 nan 0.000 0.492 317 Y N 0.406 120.717 120.300 0.019 0.000 2.335 317 Y HA 0.570 5.122 4.550 0.003 0.000 0.323 317 Y C -2.039 173.877 175.900 0.026 0.000 1.224 317 Y CA -3.848 54.260 58.100 0.013 0.000 1.241 317 Y CB -0.347 38.111 38.460 -0.003 0.000 1.235 317 Y HN -0.225 nan 8.280 nan 0.000 0.492 318 P HA -0.048 nan 4.420 nan 0.000 0.272 318 P C -1.076 176.348 177.300 0.206 0.000 1.240 318 P CA -0.430 62.771 63.100 0.168 0.000 0.791 318 P CB 0.793 32.574 31.700 0.136 0.000 0.978 319 W N 1.491 122.843 121.300 0.086 0.000 2.251 319 W HA 0.323 4.981 4.660 -0.004 0.000 0.327 319 W C -0.148 176.418 176.519 0.078 0.000 1.361 319 W CA 0.969 58.367 57.345 0.088 0.000 1.234 319 W CB 0.545 30.032 29.460 0.046 0.000 1.212 319 W HN 0.300 nan 8.180 nan 0.000 0.557 320 T N 4.371 118.352 114.554 -0.955 0.000 2.883 320 T HA 0.162 4.511 4.350 -0.002 0.000 0.296 320 T C 0.174 174.058 174.700 -1.360 0.000 1.117 320 T CA -0.428 61.139 62.100 -0.888 0.000 1.006 320 T CB 1.569 70.215 68.868 -0.371 0.000 1.191 320 T HN 0.400 nan 8.240 nan 0.000 0.508 321 V N 1.347 120.751 119.914 -0.850 0.000 2.379 321 V HA 0.155 4.274 4.120 -0.002 0.000 0.245 321 V C 0.482 176.393 176.094 -0.306 0.000 1.044 321 V CA 1.472 63.467 62.300 -0.508 0.000 1.036 321 V CB -0.148 31.582 31.823 -0.154 0.000 0.664 321 V HN 0.900 nan 8.190 nan 0.000 0.453 322 C N -0.385 118.753 119.300 -0.270 0.000 2.797 322 C HA 0.621 5.080 4.460 -0.002 0.000 0.306 322 C C 0.063 174.943 174.990 -0.182 0.000 1.207 322 C CA -0.821 58.090 59.018 -0.178 0.000 1.507 322 C CB 1.237 28.889 27.740 -0.147 0.000 2.028 322 C HN 0.443 nan 8.230 nan 0.000 0.475 323 S N 1.834 117.462 115.700 -0.121 0.000 2.438 323 S HA 0.220 4.689 4.470 -0.002 0.000 0.316 323 S C 0.877 175.452 174.600 -0.041 0.000 1.084 323 S CA -0.422 57.712 58.200 -0.110 0.000 1.107 323 S CB 0.159 63.302 63.200 -0.094 0.000 0.981 323 S HN 0.723 nan 8.310 nan 0.000 0.466 324 N N 3.146 121.805 118.700 -0.069 0.000 2.223 324 N HA -0.112 4.627 4.740 -0.002 0.000 0.185 324 N C 1.999 177.546 175.510 0.062 0.000 1.016 324 N CA 1.818 54.860 53.050 -0.012 0.000 0.863 324 N CB -0.651 37.806 38.487 -0.049 0.000 0.983 324 N HN 0.873 nan 8.380 nan 0.000 0.429 325 T N -0.565 113.992 114.554 0.004 0.000 2.857 325 T HA 0.030 4.379 4.350 -0.002 0.000 0.266 325 T C 1.933 176.682 174.700 0.082 0.000 1.048 325 T CA 0.359 62.474 62.100 0.023 0.000 1.139 325 T CB -0.124 68.720 68.868 -0.041 0.000 0.874 325 T HN -0.060 nan 8.240 nan 0.000 0.455 326 I N 0.449 121.081 120.570 0.104 0.000 2.286 326 I HA -0.002 4.167 4.170 -0.002 0.000 0.248 326 I C 2.198 178.492 176.117 0.294 0.000 1.115 326 I CA 1.145 62.563 61.300 0.197 0.000 1.392 326 I CB -1.244 36.881 38.000 0.209 0.000 1.065 326 I HN 0.263 nan 8.210 nan 0.000 0.418 327 F N 2.282 122.284 119.950 0.087 0.000 2.113 327 F HA -0.220 4.306 4.527 -0.002 0.000 0.297 327 F C 2.249 178.104 175.800 0.093 0.000 1.103 327 F CA 1.714 59.749 58.000 0.058 0.000 1.248 327 F CB -0.179 38.807 39.000 -0.023 0.000 0.999 327 F HN 0.078 nan 8.300 nan 0.000 0.475 328 D N -0.285 120.278 120.400 0.273 0.000 2.219 328 D HA -0.141 4.498 4.640 -0.002 0.000 0.205 328 D C 1.751 178.100 176.300 0.082 0.000 0.970 328 D CA 1.087 55.186 54.000 0.165 0.000 0.851 328 D CB -0.347 40.535 40.800 0.138 0.000 0.943 328 D HN 0.500 nan 8.370 nan 0.000 0.488 329 Q N -0.785 119.068 119.800 0.089 0.000 2.320 329 Q HA 0.005 4.344 4.340 -0.002 0.000 0.201 329 Q C 0.406 176.428 176.000 0.037 0.000 0.910 329 Q CA -0.331 55.499 55.803 0.045 0.000 0.946 329 Q CB 0.533 29.283 28.738 0.020 0.000 1.062 329 Q HN 0.339 nan 8.270 nan 0.000 0.503 330 W N 0.698 121.930 121.300 -0.112 0.000 2.181 330 W HA 0.146 4.805 4.660 -0.003 0.000 0.335 330 W C 0.467 176.923 176.519 -0.105 0.000 1.310 330 W CA 0.922 58.193 57.345 -0.123 0.000 1.226 330 W CB 0.853 30.192 29.460 -0.201 0.000 1.155 330 W HN 0.139 nan 8.180 nan 0.000 0.565 331 G N 2.175 110.806 108.800 -0.281 0.000 2.583 331 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.214 331 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.214 331 G C -0.042 174.835 174.900 -0.039 0.000 2.072 331 G CA -0.368 44.650 45.100 -0.137 0.000 0.745 331 G HN 0.480 nan 8.290 nan 0.000 0.762 332 Q N 1.386 121.128 119.800 -0.097 0.000 2.255 332 Q HA 0.429 4.768 4.340 -0.002 0.000 0.280 332 Q C -0.952 175.163 176.000 0.191 0.000 1.068 332 Q CA -0.111 55.702 55.803 0.015 0.000 0.911 332 Q CB 0.588 29.308 28.738 -0.031 0.000 1.157 332 Q HN 0.361 nan 8.270 nan 0.000 0.380 333 A N 3.939 126.871 122.820 0.187 0.000 2.410 333 A HA 0.652 4.971 4.320 -0.002 0.000 0.289 333 A C -0.479 177.158 177.584 0.089 0.000 1.200 333 A CA -0.247 51.902 52.037 0.186 0.000 0.751 333 A CB 1.068 20.136 19.000 0.113 0.000 1.161 333 A HN 0.855 nan 8.150 nan 0.000 0.459 334 A N 2.018 124.884 122.820 0.077 0.000 2.507 334 A HA 0.408 4.727 4.320 -0.002 0.000 0.235 334 A C 0.868 178.471 177.584 0.033 0.000 1.070 334 A CA 0.546 52.611 52.037 0.047 0.000 0.768 334 A CB 0.184 19.211 19.000 0.044 0.000 1.011 334 A HN 0.923 nan 8.150 nan 0.000 0.502 335 D N -0.490 119.926 120.400 0.026 0.000 2.379 335 D HA 0.114 4.753 4.640 -0.002 0.000 0.208 335 D C -0.448 175.865 176.300 0.022 0.000 1.065 335 D CA 0.444 54.455 54.000 0.019 0.000 0.848 335 D CB 0.371 41.180 40.800 0.014 0.000 0.949 335 D HN 0.367 nan 8.370 nan 0.000 0.509 336 D N -0.194 120.223 120.400 0.030 0.000 2.470 336 D HA 0.174 4.813 4.640 -0.002 0.000 0.233 336 D C -0.151 176.182 176.300 0.056 0.000 1.372 336 D CA -0.473 53.549 54.000 0.037 0.000 0.994 336 D CB 0.968 41.784 40.800 0.027 0.000 1.377 336 D HN -0.128 nan 8.370 nan 0.000 0.586 337 L N 3.455 124.732 121.223 0.089 0.000 2.592 337 L HA 0.252 4.591 4.340 -0.002 0.000 0.227 337 L C 2.160 179.155 176.870 0.209 0.000 1.127 337 L CA 0.199 55.109 54.840 0.116 0.000 0.884 337 L CB -0.052 42.082 42.059 0.125 0.000 1.065 337 L HN 0.505 nan 8.230 nan 0.000 0.457 338 L N 0.167 121.503 121.223 0.188 0.000 2.079 338 L HA -0.167 4.172 4.340 -0.002 0.000 0.210 338 L C -0.246 176.713 176.870 0.148 0.000 1.081 338 L CA 1.355 56.307 54.840 0.187 0.000 0.752 338 L CB -1.749 40.346 42.059 0.059 0.000 0.896 338 L HN 0.284 nan 8.230 nan 0.000 0.433 339 P HA -0.107 nan 4.420 nan 0.000 0.220 339 P C 1.902 179.233 177.300 0.052 0.000 1.148 339 P CA 0.933 64.069 63.100 0.060 0.000 0.803 339 P CB 0.097 31.820 31.700 0.037 0.000 0.782 340 V N -1.734 118.199 119.914 0.032 0.000 2.307 340 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 340 V C 2.091 178.152 176.094 -0.054 0.000 1.045 340 V CA 1.709 63.982 62.300 -0.045 0.000 1.024 340 V CB -1.445 30.301 31.823 -0.129 0.000 0.651 340 V HN 0.023 nan 8.190 nan 0.000 0.449 341 Y N 0.894 121.206 120.300 0.021 0.000 2.128 341 Y HA -0.233 4.316 4.550 -0.002 0.000 0.284 341 Y C 2.755 178.668 175.900 0.022 0.000 1.154 341 Y CA 1.837 59.951 58.100 0.024 0.000 1.149 341 Y CB -0.502 37.964 38.460 0.010 0.000 0.976 341 Y HN 0.108 nan 8.280 nan 0.000 0.505 342 R N -0.124 120.479 120.500 0.172 0.000 2.117 342 R HA -0.236 4.103 4.340 -0.002 0.000 0.243 342 R C 2.184 178.529 176.300 0.075 0.000 1.143 342 R CA 1.763 57.922 56.100 0.097 0.000 0.968 342 R CB -0.386 29.952 30.300 0.063 0.000 0.863 342 R HN 0.497 nan 8.270 nan 0.000 0.444 343 E N 0.977 121.212 120.200 0.059 0.000 2.072 343 E HA -0.132 4.217 4.350 -0.002 0.000 0.190 343 E C 1.975 178.602 176.600 0.044 0.000 0.982 343 E CA 0.697 57.121 56.400 0.040 0.000 0.803 343 E CB 0.089 29.802 29.700 0.022 0.000 0.755 343 E HN 0.277 nan 8.360 nan 0.000 0.453 344 L N 0.552 121.804 121.223 0.048 0.000 2.093 344 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 344 L C 2.518 179.441 176.870 0.088 0.000 1.085 344 L CA 0.742 55.616 54.840 0.056 0.000 0.755 344 L CB -0.323 41.759 42.059 0.038 0.000 0.904 344 L HN 0.230 nan 8.230 nan 0.000 0.435 345 I N -0.421 120.216 120.570 0.113 0.000 2.202 345 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 345 I C 2.625 178.791 176.117 0.082 0.000 1.091 345 I CA 1.254 62.623 61.300 0.114 0.000 1.368 345 I CB -0.235 37.839 38.000 0.122 0.000 1.058 345 I HN 0.315 nan 8.210 nan 0.000 0.410 346 Q N 0.480 120.320 119.800 0.066 0.000 2.135 346 Q HA -0.197 4.142 4.340 -0.002 0.000 0.204 346 Q C 2.184 178.211 176.000 0.046 0.000 0.981 346 Q CA 1.723 57.557 55.803 0.051 0.000 0.856 346 Q CB -0.253 28.510 28.738 0.042 0.000 0.902 346 Q HN 0.578 nan 8.270 nan 0.000 0.425 347 A N -0.161 122.688 122.820 0.048 0.000 2.235 347 A HA 0.215 4.534 4.320 -0.002 0.000 0.208 347 A C 1.422 179.033 177.584 0.045 0.000 1.172 347 A CA 0.789 52.851 52.037 0.042 0.000 0.786 347 A CB -0.445 18.578 19.000 0.039 0.000 0.804 347 A HN 0.473 nan 8.150 nan 0.000 0.479 348 G N -1.454 107.380 108.800 0.056 0.000 2.160 348 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.244 348 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.244 348 G C -0.146 174.793 174.900 0.065 0.000 1.022 348 G CA 0.177 45.312 45.100 0.058 0.000 0.741 348 G HN 0.287 nan 8.290 nan 0.000 0.508 349 L N 0.019 121.291 121.223 0.081 0.000 2.395 349 L HA 0.495 4.834 4.340 -0.002 0.000 0.269 349 L C 1.269 178.219 176.870 0.132 0.000 1.133 349 L CA -0.838 54.056 54.840 0.091 0.000 0.812 349 L CB 1.077 43.194 42.059 0.098 0.000 1.125 349 L HN 0.391 nan 8.230 nan 0.000 0.452 350 R N 1.538 122.116 120.500 0.130 0.000 2.401 350 R HA 0.385 4.724 4.340 -0.002 0.000 0.299 350 R C -1.365 175.151 176.300 0.359 0.000 1.064 350 R CA -0.187 56.034 56.100 0.201 0.000 1.000 350 R CB 0.446 30.759 30.300 0.023 0.000 0.973 350 R HN 0.400 nan 8.270 nan 0.000 0.438 351 V N 6.017 126.211 119.914 0.467 0.000 2.409 351 V HA 0.365 4.484 4.120 -0.002 0.000 0.290 351 V C -1.020 175.485 176.094 0.684 0.000 1.017 351 V CA -0.723 61.876 62.300 0.498 0.000 0.841 351 V CB 1.049 33.105 31.823 0.388 0.000 1.003 351 V HN 0.736 nan 8.190 nan 0.000 0.426 352 W N 3.266 124.762 121.300 0.327 0.000 2.761 352 W HA 0.826 5.485 4.660 -0.001 0.000 0.340 352 W C -0.670 175.986 176.519 0.229 0.000 1.072 352 W CA -0.892 56.617 57.345 0.274 0.000 1.215 352 W CB 2.111 31.749 29.460 0.295 0.000 1.420 352 W HN 0.283 nan 8.180 nan 0.000 0.519 353 V N 3.609 123.805 119.914 0.469 0.000 2.789 353 V HA 0.563 4.682 4.120 -0.002 0.000 0.311 353 V C -1.128 175.273 176.094 0.512 0.000 1.073 353 V CA -1.131 61.413 62.300 0.406 0.000 0.921 353 V CB 1.624 33.630 31.823 0.305 0.000 1.009 353 V HN 0.380 nan 8.190 nan 0.000 0.426 354 Y N 1.093 121.535 120.300 0.237 0.000 2.615 354 Y HA 0.912 5.461 4.550 -0.002 0.000 0.341 354 Y C -0.530 175.468 175.900 0.164 0.000 1.089 354 Y CA -1.002 57.184 58.100 0.144 0.000 1.049 354 Y CB 1.856 40.362 38.460 0.078 0.000 1.296 354 Y HN 0.452 nan 8.280 nan 0.000 0.470 355 S N -0.039 115.814 115.700 0.255 0.000 2.595 355 S HA 0.788 5.257 4.470 -0.002 0.000 0.281 355 S C -0.519 174.195 174.600 0.190 0.000 1.117 355 S CA -0.584 57.713 58.200 0.161 0.000 0.873 355 S CB 1.769 65.114 63.200 0.242 0.000 1.108 355 S HN 1.181 nan 8.310 nan 0.000 0.477 356 G N 0.373 109.252 108.800 0.132 0.000 2.348 356 G HA2 0.451 4.410 3.960 -0.002 0.000 0.312 356 G HA3 0.451 4.410 3.960 -0.002 0.000 0.312 356 G C 0.021 174.981 174.900 0.100 0.000 1.126 356 G CA -0.719 44.459 45.100 0.130 0.000 0.865 356 G HN 0.748 nan 8.290 nan 0.000 0.474 357 D N 0.073 120.529 120.400 0.092 0.000 2.340 357 D HA -0.083 4.556 4.640 -0.002 0.000 0.220 357 D C 1.698 178.015 176.300 0.028 0.000 1.039 357 D CA 0.640 54.684 54.000 0.073 0.000 0.866 357 D CB 0.050 40.901 40.800 0.086 0.000 0.913 357 D HN 0.364 nan 8.370 nan 0.000 0.523 358 T N -3.439 111.113 114.554 -0.004 0.000 3.134 358 T HA 0.093 4.442 4.350 -0.002 0.000 0.260 358 T C 0.170 174.854 174.700 -0.026 0.000 1.027 358 T CA -0.682 61.397 62.100 -0.036 0.000 0.913 358 T CB -0.134 68.679 68.868 -0.091 0.000 1.046 358 T HN -0.092 nan 8.240 nan 0.000 0.553 359 D N 1.934 122.345 120.400 0.018 0.000 2.351 359 D HA 0.269 4.908 4.640 -0.002 0.000 0.251 359 D C 1.151 177.478 176.300 0.045 0.000 1.137 359 D CA -0.119 53.915 54.000 0.056 0.000 0.879 359 D CB 1.501 42.377 40.800 0.127 0.000 1.181 359 D HN 0.264 nan 8.370 nan 0.000 0.448 360 S N 1.536 117.253 115.700 0.029 0.000 2.539 360 S HA 0.061 4.530 4.470 -0.002 0.000 0.221 360 S C 1.521 176.131 174.600 0.017 0.000 0.987 360 S CA -0.224 57.987 58.200 0.018 0.000 0.929 360 S CB 0.189 63.390 63.200 0.002 0.000 0.832 360 S HN 0.300 nan 8.310 nan 0.000 0.492 361 V N 1.288 121.213 119.914 0.017 0.000 2.273 361 V HA 0.124 4.243 4.120 -0.002 0.000 0.242 361 V C 0.879 176.996 176.094 0.039 0.000 1.035 361 V CA 0.934 63.229 62.300 -0.008 0.000 1.013 361 V CB -0.261 31.497 31.823 -0.109 0.000 0.652 361 V HN 0.478 nan 8.190 nan 0.000 0.452 362 V N 3.482 123.468 119.914 0.119 0.000 2.250 362 V HA 0.344 4.463 4.120 -0.002 0.000 0.268 362 V C -2.327 173.826 176.094 0.098 0.000 1.043 362 V CA -1.524 60.839 62.300 0.106 0.000 0.814 362 V CB 0.843 32.745 31.823 0.132 0.000 1.072 362 V HN 0.372 nan 8.190 nan 0.000 0.451 363 P HA 0.205 nan 4.420 nan 0.000 0.274 363 P C 1.236 178.579 177.300 0.072 0.000 1.237 363 P CA -0.041 63.096 63.100 0.061 0.000 0.793 363 P CB 2.037 33.757 31.700 0.033 0.000 0.977 364 V N 1.980 121.952 119.914 0.097 0.000 2.317 364 V HA -0.285 3.834 4.120 -0.002 0.000 0.251 364 V C 2.541 178.688 176.094 0.088 0.000 1.065 364 V CA 2.845 65.238 62.300 0.154 0.000 1.049 364 V CB -1.429 30.488 31.823 0.157 0.000 0.651 364 V HN 0.622 nan 8.190 nan 0.000 0.450 365 S N -0.450 115.267 115.700 0.028 0.000 2.399 365 S HA -0.190 4.279 4.470 -0.002 0.000 0.231 365 S C 2.130 176.716 174.600 -0.024 0.000 1.022 365 S CA 1.547 59.739 58.200 -0.013 0.000 0.983 365 S CB -0.274 62.909 63.200 -0.028 0.000 0.803 365 S HN 0.632 nan 8.310 nan 0.000 0.480 366 S N 1.646 117.340 115.700 -0.011 0.000 2.338 366 S HA -0.088 4.381 4.470 -0.002 0.000 0.218 366 S C 2.245 176.813 174.600 -0.053 0.000 1.032 366 S CA 1.602 59.788 58.200 -0.023 0.000 0.999 366 S CB -0.789 62.409 63.200 -0.003 0.000 0.905 366 S HN 0.611 nan 8.310 nan 0.000 0.439 367 T N 2.599 117.119 114.554 -0.056 0.000 2.746 367 T HA -0.055 4.294 4.350 -0.002 0.000 0.267 367 T C 1.906 176.449 174.700 -0.262 0.000 1.039 367 T CA 0.934 62.947 62.100 -0.145 0.000 1.142 367 T CB -0.196 68.608 68.868 -0.107 0.000 0.866 367 T HN 0.272 nan 8.240 nan 0.000 0.444 368 R N 0.982 121.357 120.500 -0.209 0.000 2.083 368 R HA -0.010 4.329 4.340 -0.002 0.000 0.237 368 R C 2.733 178.959 176.300 -0.124 0.000 1.137 368 R CA 1.189 57.184 56.100 -0.175 0.000 0.951 368 R CB -0.303 29.967 30.300 -0.051 0.000 0.851 368 R HN 0.427 nan 8.270 nan 0.000 0.434 369 R N 0.110 120.551 120.500 -0.097 0.000 2.073 369 R HA -0.065 4.274 4.340 -0.002 0.000 0.234 369 R C 2.518 178.758 176.300 -0.100 0.000 1.134 369 R CA 1.699 57.750 56.100 -0.082 0.000 0.952 369 R CB -0.275 29.987 30.300 -0.064 0.000 0.850 369 R HN 0.134 nan 8.270 nan 0.000 0.433 370 S N 1.095 116.725 115.700 -0.116 0.000 2.356 370 S HA -0.113 4.356 4.470 -0.002 0.000 0.223 370 S C 1.866 176.356 174.600 -0.183 0.000 1.032 370 S CA 0.981 59.105 58.200 -0.127 0.000 1.005 370 S CB -0.210 62.920 63.200 -0.117 0.000 0.867 370 S HN 0.074 nan 8.310 nan 0.000 0.449 371 L N 1.690 122.766 121.223 -0.245 0.000 2.046 371 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 371 L C 2.564 179.252 176.870 -0.303 0.000 1.077 371 L CA 1.581 56.232 54.840 -0.315 0.000 0.747 371 L CB -1.346 40.508 42.059 -0.341 0.000 0.896 371 L HN 0.317 nan 8.230 nan 0.000 0.432 372 A N -0.973 121.736 122.820 -0.186 0.000 2.070 372 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 372 A C 2.332 179.834 177.584 -0.136 0.000 1.159 372 A CA 1.484 53.445 52.037 -0.126 0.000 0.656 372 A CB -0.709 18.269 19.000 -0.037 0.000 0.800 372 A HN 0.388 nan 8.150 nan 0.000 0.453 373 A N -0.723 122.018 122.820 -0.133 0.000 2.167 373 A HA 0.254 4.573 4.320 -0.002 0.000 0.214 373 A C 1.858 179.376 177.584 -0.110 0.000 1.151 373 A CA 0.627 52.605 52.037 -0.099 0.000 0.735 373 A CB -0.440 18.513 19.000 -0.078 0.000 0.802 373 A HN 0.462 nan 8.150 nan 0.000 0.467 374 L N -0.823 120.299 121.223 -0.168 0.000 2.275 374 L HA -0.082 4.257 4.340 -0.002 0.000 0.215 374 L C 0.402 177.195 176.870 -0.129 0.000 1.119 374 L CA 0.721 55.468 54.840 -0.154 0.000 0.790 374 L CB -0.371 41.557 42.059 -0.219 0.000 0.919 374 L HN 0.452 nan 8.230 nan 0.000 0.443 375 E N -0.036 120.076 120.200 -0.146 0.000 2.553 375 E HA -0.206 4.143 4.350 -0.002 0.000 0.264 375 E C -0.212 176.345 176.600 -0.070 0.000 1.068 375 E CA 0.267 56.616 56.400 -0.085 0.000 0.774 375 E CB -2.145 27.530 29.700 -0.042 0.000 1.349 375 E HN 0.441 nan 8.360 nan 0.000 0.404 376 L N 0.878 122.010 121.223 -0.152 0.000 2.397 376 L HA 0.249 4.588 4.340 -0.002 0.000 0.271 376 L C -1.614 175.331 176.870 0.125 0.000 1.148 376 L CA -1.732 53.077 54.840 -0.052 0.000 0.825 376 L CB -0.167 41.804 42.059 -0.147 0.000 1.117 376 L HN -0.208 nan 8.230 nan 0.000 0.456 377 P HA 0.009 nan 4.420 nan 0.000 0.264 377 P C -0.675 176.767 177.300 0.236 0.000 1.193 377 P CA -0.176 63.019 63.100 0.159 0.000 0.763 377 P CB 0.433 32.194 31.700 0.101 0.000 0.810 378 V N 4.332 124.355 119.914 0.183 0.000 2.530 378 V HA 0.095 4.214 4.120 -0.002 0.000 0.282 378 V C 1.554 177.678 176.094 0.050 0.000 1.048 378 V CA 0.324 62.677 62.300 0.089 0.000 0.997 378 V CB 1.070 32.915 31.823 0.036 0.000 0.987 378 V HN 0.642 nan 8.190 nan 0.000 0.477 379 K N 2.632 123.042 120.400 0.017 0.000 2.286 379 K HA 0.167 4.487 4.320 -0.002 0.000 0.203 379 K C 0.293 176.886 176.600 -0.013 0.000 1.078 379 K CA 0.497 56.792 56.287 0.013 0.000 0.957 379 K CB 0.666 33.181 32.500 0.025 0.000 1.018 379 K HN 0.699 nan 8.250 nan 0.000 0.484 380 T N 1.257 115.792 114.554 -0.031 0.000 2.847 380 T HA 0.298 4.647 4.350 -0.002 0.000 0.291 380 T C -0.895 173.821 174.700 0.026 0.000 0.998 380 T CA -0.639 61.444 62.100 -0.028 0.000 0.967 380 T CB 1.756 70.589 68.868 -0.058 0.000 0.954 380 T HN 0.070 nan 8.240 nan 0.000 0.441 381 S N 2.403 118.141 115.700 0.062 0.000 2.580 381 S HA 0.115 4.584 4.470 -0.002 0.000 0.266 381 S C 0.200 174.963 174.600 0.271 0.000 1.354 381 S CA -0.750 57.533 58.200 0.139 0.000 1.008 381 S CB 0.347 63.627 63.200 0.133 0.000 0.898 381 S HN 0.673 nan 8.310 nan 0.000 0.555 382 W N 4.074 125.446 121.300 0.121 0.000 2.435 382 W HA 0.141 4.800 4.660 -0.002 0.000 0.337 382 W C -1.030 175.656 176.519 0.278 0.000 1.300 382 W CA 0.394 57.830 57.345 0.151 0.000 1.298 382 W CB -0.355 29.162 29.460 0.096 0.000 1.217 382 W HN 0.693 nan 8.180 nan 0.000 0.565 383 Y N 4.761 124.948 120.300 -0.188 0.000 2.581 383 Y HA 0.580 5.129 4.550 -0.002 0.000 0.337 383 Y C -2.768 173.020 175.900 -0.186 0.000 1.108 383 Y CA -3.372 54.712 58.100 -0.027 0.000 1.033 383 Y CB 0.755 39.205 38.460 -0.017 0.000 1.318 383 Y HN 0.112 nan 8.280 nan 0.000 0.459 384 P HA 0.097 nan 4.420 nan 0.000 0.276 384 P C -0.912 176.071 177.300 -0.528 0.000 1.230 384 P CA 0.212 62.814 63.100 -0.830 0.000 0.776 384 P CB 0.785 32.067 31.700 -0.697 0.000 0.888 385 W N 3.502 124.312 121.300 -0.816 0.000 2.706 385 W HA 0.580 5.239 4.660 -0.002 0.000 0.346 385 W C -2.039 174.119 176.519 -0.602 0.000 1.071 385 W CA -1.042 56.047 57.345 -0.428 0.000 1.206 385 W CB 0.387 29.619 29.460 -0.380 0.000 1.413 385 W HN 0.297 nan 8.180 nan 0.000 0.542 386 Y N 1.452 121.848 120.300 0.159 0.000 2.605 386 Y HA 0.268 4.817 4.550 -0.002 0.000 0.343 386 Y C 1.562 177.608 175.900 0.243 0.000 1.036 386 Y CA -1.363 56.748 58.100 0.019 0.000 1.065 386 Y CB 2.011 40.456 38.460 -0.025 0.000 1.288 386 Y HN 0.162 nan 8.280 nan 0.000 0.481 387 M N 0.897 120.678 119.600 0.301 0.000 2.446 387 M HA 0.109 4.588 4.480 -0.002 0.000 0.263 387 M C 0.234 176.646 176.300 0.186 0.000 1.066 387 M CA 0.889 56.350 55.300 0.268 0.000 1.087 387 M CB -1.076 31.630 32.600 0.175 0.000 1.406 387 M HN 0.659 nan 8.290 nan 0.000 0.459 388 A N -0.943 121.982 122.820 0.175 0.000 2.605 388 A HA 0.564 4.883 4.320 -0.002 0.000 0.294 388 A C -2.234 175.404 177.584 0.090 0.000 1.062 388 A CA -0.884 51.215 52.037 0.104 0.000 0.682 388 A CB 0.511 19.547 19.000 0.061 0.000 1.278 388 A HN 0.004 nan 8.150 nan 0.000 0.410 389 P HA -0.058 nan 4.420 nan 0.000 0.222 389 P C 1.194 178.439 177.300 -0.091 0.000 1.147 389 P CA 2.018 65.111 63.100 -0.012 0.000 0.790 389 P CB 0.035 31.729 31.700 -0.009 0.000 0.780 390 T N -4.707 109.812 114.554 -0.059 0.000 3.129 390 T HA 0.133 4.482 4.350 -0.002 0.000 0.251 390 T C 0.583 175.232 174.700 -0.084 0.000 1.117 390 T CA 0.001 62.055 62.100 -0.076 0.000 1.034 390 T CB -0.210 68.634 68.868 -0.039 0.000 0.968 390 T HN 0.010 nan 8.240 nan 0.000 0.526 391 E N 1.352 121.511 120.200 -0.068 0.000 2.280 391 E HA 0.411 4.760 4.350 -0.002 0.000 0.264 391 E C 1.425 177.983 176.600 -0.071 0.000 1.064 391 E CA -0.939 55.453 56.400 -0.012 0.000 0.900 391 E CB 0.829 30.583 29.700 0.089 0.000 1.123 391 E HN 0.155 nan 8.360 nan 0.000 0.418 392 R N 1.187 121.700 120.500 0.021 0.000 2.279 392 R HA 0.201 4.540 4.340 -0.002 0.000 0.195 392 R C -0.424 176.009 176.300 0.221 0.000 0.905 392 R CA 0.161 56.286 56.100 0.043 0.000 1.044 392 R CB 0.175 30.478 30.300 0.005 0.000 1.056 392 R HN 0.282 nan 8.270 nan 0.000 0.535 393 E N 2.416 122.710 120.200 0.156 0.000 2.259 393 E HA 0.177 4.526 4.350 -0.002 0.000 0.281 393 E C -0.588 175.898 176.600 -0.189 0.000 1.037 393 E CA -0.580 55.829 56.400 0.014 0.000 0.854 393 E CB 2.090 31.767 29.700 -0.039 0.000 1.051 393 E HN -0.056 nan 8.360 nan 0.000 0.409 394 V N 3.373 123.020 119.914 -0.446 0.000 2.540 394 V HA 0.003 4.122 4.120 -0.002 0.000 0.297 394 V C 1.603 177.109 176.094 -0.980 0.000 1.024 394 V CA 1.025 62.709 62.300 -1.027 0.000 1.105 394 V CB 1.031 32.263 31.823 -0.985 0.000 0.938 394 V HN 0.885 nan 8.190 nan 0.000 0.482 395 G N 2.887 110.855 108.800 -1.385 0.000 2.551 395 G HA2 0.501 4.460 3.960 -0.002 0.000 0.216 395 G HA3 0.501 4.460 3.960 -0.002 0.000 0.216 395 G C 0.575 174.549 174.900 -1.543 0.000 1.137 395 G CA 0.692 44.899 45.100 -1.489 0.000 0.798 395 G HN 1.281 nan 8.290 nan 0.000 0.536 396 G N -2.071 105.637 108.800 -1.819 0.000 2.345 396 G HA2 0.311 4.270 3.960 -0.002 0.000 0.285 396 G HA3 0.311 4.270 3.960 -0.002 0.000 0.285 396 G C -1.661 172.482 174.900 -1.262 0.000 1.297 396 G CA -0.925 43.564 45.100 -1.018 0.000 0.875 396 G HN 0.072 nan 8.290 nan 0.000 0.506 397 W N -0.546 120.469 121.300 -0.474 0.000 2.929 397 W HA 0.790 5.449 4.660 -0.002 0.000 0.345 397 W C -0.002 176.024 176.519 -0.822 0.000 1.151 397 W CA -0.340 56.596 57.345 -0.682 0.000 1.111 397 W CB 2.175 31.196 29.460 -0.733 0.000 1.449 397 W HN 0.865 nan 8.180 nan 0.000 0.572 398 S N 0.434 115.509 115.700 -1.042 0.000 2.547 398 S HA 0.704 5.173 4.470 -0.002 0.000 0.270 398 S C -1.730 172.392 174.600 -0.796 0.000 1.150 398 S CA -0.489 57.184 58.200 -0.879 0.000 0.850 398 S CB 1.332 64.096 63.200 -0.727 0.000 1.118 398 S HN 0.223 nan 8.310 nan 0.000 0.461 399 V N 2.714 122.379 119.914 -0.415 0.000 2.709 399 V HA 0.624 4.743 4.120 -0.002 0.000 0.308 399 V C -0.924 175.042 176.094 -0.214 0.000 1.062 399 V CA -0.833 61.357 62.300 -0.184 0.000 0.901 399 V CB 1.748 33.464 31.823 -0.179 0.000 1.003 399 V HN 0.858 nan 8.190 nan 0.000 0.425 400 Q N 2.589 122.276 119.800 -0.188 0.000 2.333 400 Q HA 0.571 4.910 4.340 -0.002 0.000 0.268 400 Q C -1.597 174.295 176.000 -0.179 0.000 1.007 400 Q CA -0.460 55.249 55.803 -0.157 0.000 0.810 400 Q CB 2.553 31.241 28.738 -0.084 0.000 1.264 400 Q HN 0.762 nan 8.270 nan 0.000 0.452 401 Y N 0.338 120.657 120.300 0.031 0.000 2.480 401 Y HA 0.157 4.706 4.550 -0.002 0.000 0.323 401 Y C 0.548 176.469 175.900 0.036 0.000 1.267 401 Y CA -0.836 57.289 58.100 0.042 0.000 1.336 401 Y CB 0.813 39.298 38.460 0.040 0.000 1.361 401 Y HN 0.484 nan 8.280 nan 0.000 0.518 402 E N 0.527 120.865 120.200 0.230 0.000 2.029 402 E HA 0.309 4.658 4.350 -0.002 0.000 0.276 402 E C 0.389 177.074 176.600 0.142 0.000 1.163 402 E CA 0.802 57.288 56.400 0.143 0.000 0.909 402 E CB -0.240 29.526 29.700 0.109 0.000 1.046 402 E HN 0.867 nan 8.360 nan 0.000 0.406 403 G N 3.092 111.976 108.800 0.139 0.000 2.211 403 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.201 403 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.201 403 G C -0.532 174.475 174.900 0.178 0.000 0.997 403 G CA -0.128 45.057 45.100 0.142 0.000 0.652 403 G HN 0.423 nan 8.290 nan 0.000 0.500 404 L N 1.196 122.535 121.223 0.193 0.000 2.526 404 L HA 0.795 5.134 4.340 -0.002 0.000 0.263 404 L C -0.724 176.235 176.870 0.148 0.000 0.943 404 L CA -0.313 54.650 54.840 0.206 0.000 0.859 404 L CB 1.857 44.019 42.059 0.171 0.000 1.313 404 L HN 0.084 nan 8.230 nan 0.000 0.406 405 T N 4.334 118.861 114.554 -0.045 0.000 2.794 405 T HA 0.479 4.828 4.350 -0.002 0.000 0.280 405 T C -1.517 173.120 174.700 -0.104 0.000 0.987 405 T CA -0.042 61.861 62.100 -0.327 0.000 0.993 405 T CB 0.801 68.934 68.868 -1.226 0.000 0.939 405 T HN 0.428 nan 8.240 nan 0.000 0.449 406 Y N 3.422 123.641 120.300 -0.134 0.000 2.377 406 Y HA 0.654 5.203 4.550 -0.002 0.000 0.339 406 Y C -1.144 174.691 175.900 -0.108 0.000 1.011 406 Y CA -1.321 56.770 58.100 -0.015 0.000 1.093 406 Y CB 0.945 39.484 38.460 0.132 0.000 1.201 406 Y HN 0.393 nan 8.280 nan 0.000 0.455 407 V N 5.044 124.634 119.914 -0.540 0.000 2.656 407 V HA 0.537 4.656 4.120 -0.002 0.000 0.307 407 V C -0.314 175.533 176.094 -0.412 0.000 1.051 407 V CA -0.677 61.358 62.300 -0.441 0.000 0.893 407 V CB 2.030 33.708 31.823 -0.243 0.000 0.999 407 V HN 0.884 nan 8.190 nan 0.000 0.426 408 T N 0.933 115.381 114.554 -0.177 0.000 2.918 408 T HA 0.785 5.134 4.350 -0.002 0.000 0.286 408 T C -0.787 174.045 174.700 0.221 0.000 1.026 408 T CA -0.723 61.398 62.100 0.035 0.000 1.031 408 T CB 1.811 70.763 68.868 0.141 0.000 1.046 408 T HN 0.358 nan 8.240 nan 0.000 0.479 409 V N 3.073 123.123 119.914 0.227 0.000 2.350 409 V HA 0.465 4.584 4.120 -0.002 0.000 0.285 409 V C 0.603 176.775 176.094 0.130 0.000 1.014 409 V CA -1.057 61.376 62.300 0.222 0.000 0.831 409 V CB 1.054 33.026 31.823 0.247 0.000 1.000 409 V HN 0.996 nan 8.190 nan 0.000 0.433 410 R N 3.600 124.127 120.500 0.045 0.000 2.484 410 R HA 0.387 4.726 4.340 -0.002 0.000 0.293 410 R C 1.198 177.513 176.300 0.025 0.000 1.023 410 R CA 1.221 57.358 56.100 0.062 0.000 1.037 410 R CB 0.204 30.505 30.300 0.000 0.000 0.951 410 R HN 1.142 nan 8.270 nan 0.000 0.418 411 G N 1.926 110.742 108.800 0.027 0.000 2.159 411 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.256 411 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.256 411 G C -0.182 174.696 174.900 -0.036 0.000 0.977 411 G CA 0.142 45.235 45.100 -0.011 0.000 0.652 411 G HN 0.910 nan 8.290 nan 0.000 0.531 412 A N -0.232 122.587 122.820 -0.001 0.000 2.330 412 A HA 0.917 5.236 4.320 -0.002 0.000 0.327 412 A C 0.868 178.419 177.584 -0.055 0.000 1.155 412 A CA 0.679 52.727 52.037 0.018 0.000 0.803 412 A CB 1.281 20.360 19.000 0.132 0.000 1.208 412 A HN 1.576 nan 8.150 nan 0.000 0.477 413 G N -0.540 108.144 108.800 -0.193 0.000 2.510 413 G HA2 0.326 4.285 3.960 -0.002 0.000 0.280 413 G HA3 0.326 4.285 3.960 -0.002 0.000 0.280 413 G C 0.728 175.702 174.900 0.122 0.000 1.386 413 G CA 0.267 45.301 45.100 -0.110 0.000 1.047 413 G HN 0.979 nan 8.290 nan 0.000 0.527 414 H N -0.949 118.160 119.070 0.065 0.000 2.353 414 H HA -0.009 4.546 4.556 -0.002 0.000 0.298 414 H C 1.261 176.647 175.328 0.097 0.000 1.103 414 H CA 1.277 57.365 56.048 0.068 0.000 1.293 414 H CB -0.152 29.637 29.762 0.046 0.000 1.372 414 H HN 0.047 nan 8.280 nan 0.000 0.501 415 L N 1.352 122.711 121.223 0.227 0.000 2.422 415 L HA 0.068 4.407 4.340 -0.002 0.000 0.256 415 L C 1.110 178.096 176.870 0.193 0.000 1.202 415 L CA -0.504 54.434 54.840 0.164 0.000 1.119 415 L CB 0.860 43.017 42.059 0.164 0.000 1.383 415 L HN 0.172 nan 8.230 nan 0.000 0.411 416 V N 2.905 122.923 119.914 0.173 0.000 2.282 416 V HA -0.183 3.936 4.120 -0.002 0.000 0.249 416 V C -0.379 175.818 176.094 0.171 0.000 1.057 416 V CA 1.976 64.410 62.300 0.222 0.000 1.032 416 V CB -1.092 30.918 31.823 0.311 0.000 0.645 416 V HN 0.627 nan 8.190 nan 0.000 0.447 417 P HA -0.049 nan 4.420 nan 0.000 0.233 417 P C 1.639 178.950 177.300 0.017 0.000 1.167 417 P CA 0.957 64.098 63.100 0.070 0.000 0.770 417 P CB -0.070 31.658 31.700 0.046 0.000 0.837 418 V N -3.401 116.489 119.914 -0.040 0.000 3.052 418 V HA -0.033 4.086 4.120 -0.002 0.000 0.254 418 V C 1.730 177.674 176.094 -0.249 0.000 1.100 418 V CA 1.433 63.652 62.300 -0.135 0.000 1.112 418 V CB -1.075 30.655 31.823 -0.155 0.000 0.738 418 V HN 0.133 nan 8.190 nan 0.000 0.469 419 H N 0.791 119.879 119.070 0.029 0.000 2.439 419 H HA 0.409 4.964 4.556 -0.001 0.000 0.299 419 H C 0.497 175.830 175.328 0.008 0.000 1.033 419 H CA 0.531 56.560 56.048 -0.032 0.000 1.348 419 H CB 0.482 30.200 29.762 -0.074 0.000 1.449 419 H HN 0.331 nan 8.280 nan 0.000 0.544 420 R N 1.580 122.163 120.500 0.139 0.000 2.651 420 R HA 0.179 4.518 4.340 -0.002 0.000 0.282 420 R C -2.076 174.289 176.300 0.109 0.000 1.565 420 R CA -1.500 54.669 56.100 0.115 0.000 1.661 420 R CB 1.065 31.441 30.300 0.127 0.000 1.189 420 R HN 0.266 nan 8.270 nan 0.000 0.621 421 P HA -0.149 nan 4.420 nan 0.000 0.216 421 P C 1.155 178.529 177.300 0.123 0.000 1.153 421 P CA 1.153 64.299 63.100 0.077 0.000 0.848 421 P CB 0.418 32.139 31.700 0.035 0.000 0.787 422 A N -0.066 122.831 122.820 0.129 0.000 1.930 422 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 422 A C 2.315 180.024 177.584 0.208 0.000 1.175 422 A CA 1.708 53.851 52.037 0.178 0.000 0.627 422 A CB -1.234 17.849 19.000 0.139 0.000 0.815 422 A HN 0.123 nan 8.150 nan 0.000 0.443 423 Q N -0.245 119.671 119.800 0.193 0.000 2.123 423 Q HA 0.125 4.464 4.340 -0.002 0.000 0.199 423 Q C 2.239 178.337 176.000 0.163 0.000 0.966 423 Q CA 1.625 57.578 55.803 0.251 0.000 0.845 423 Q CB -0.619 28.317 28.738 0.330 0.000 0.907 423 Q HN 0.635 nan 8.270 nan 0.000 0.439 424 A N -0.242 122.663 122.820 0.141 0.000 1.930 424 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 424 A C 1.857 179.521 177.584 0.134 0.000 1.175 424 A CA 0.962 53.041 52.037 0.069 0.000 0.627 424 A CB -0.693 18.359 19.000 0.087 0.000 0.815 424 A HN 0.389 nan 8.150 nan 0.000 0.443 425 F N 0.490 120.460 119.950 0.034 0.000 2.102 425 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 425 F C 1.963 177.808 175.800 0.075 0.000 1.105 425 F CA 1.235 59.285 58.000 0.083 0.000 1.239 425 F CB -0.403 38.639 39.000 0.070 0.000 0.991 425 F HN 0.190 nan 8.300 nan 0.000 0.474 426 L N -0.184 120.999 121.223 -0.067 0.000 2.012 426 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 426 L C 2.473 179.202 176.870 -0.235 0.000 1.073 426 L CA 1.733 56.450 54.840 -0.205 0.000 0.748 426 L CB -0.844 41.164 42.059 -0.084 0.000 0.891 426 L HN 0.303 nan 8.230 nan 0.000 0.431 427 L N -1.026 120.071 121.223 -0.211 0.000 2.042 427 L HA -0.306 4.033 4.340 -0.002 0.000 0.210 427 L C 2.560 179.357 176.870 -0.121 0.000 1.076 427 L CA 1.607 56.309 54.840 -0.229 0.000 0.749 427 L CB -0.400 41.467 42.059 -0.321 0.000 0.893 427 L HN 0.237 nan 8.230 nan 0.000 0.432 428 F N 0.869 120.686 119.950 -0.221 0.000 2.102 428 F HA -0.238 4.289 4.527 -0.001 0.000 0.298 428 F C 2.337 178.036 175.800 -0.169 0.000 1.105 428 F CA 1.782 59.695 58.000 -0.145 0.000 1.239 428 F CB -0.328 38.655 39.000 -0.028 0.000 0.991 428 F HN -0.050 nan 8.300 nan 0.000 0.474 429 K N -0.295 119.852 120.400 -0.421 0.000 2.063 429 K HA -0.207 4.112 4.320 -0.002 0.000 0.208 429 K C 2.061 178.418 176.600 -0.406 0.000 1.048 429 K CA 1.644 57.621 56.287 -0.516 0.000 0.928 429 K CB -0.334 31.859 32.500 -0.512 0.000 0.713 429 K HN 0.304 nan 8.250 nan 0.000 0.442 430 Q N -0.008 119.607 119.800 -0.309 0.000 2.170 430 Q HA -0.155 4.184 4.340 -0.002 0.000 0.203 430 Q C 2.018 177.757 176.000 -0.434 0.000 0.976 430 Q CA 1.245 56.912 55.803 -0.226 0.000 0.858 430 Q CB -0.313 28.404 28.738 -0.035 0.000 0.907 430 Q HN 0.345 nan 8.270 nan 0.000 0.433 431 F N 1.215 120.645 119.950 -0.866 0.000 2.113 431 F HA -0.127 4.399 4.527 -0.002 0.000 0.297 431 F C 1.950 177.281 175.800 -0.783 0.000 1.103 431 F CA 0.998 58.179 58.000 -1.365 0.000 1.248 431 F CB -0.347 37.973 39.000 -1.134 0.000 0.999 431 F HN -0.051 nan 8.300 nan 0.000 0.475 432 L N 0.108 120.861 121.223 -0.783 0.000 2.127 432 L HA -0.228 4.111 4.340 -0.002 0.000 0.211 432 L C 2.315 178.864 176.870 -0.535 0.000 1.089 432 L CA 1.582 56.000 54.840 -0.703 0.000 0.757 432 L CB -0.635 41.063 42.059 -0.602 0.000 0.899 432 L HN 0.128 nan 8.230 nan 0.000 0.434 433 K N -0.355 119.784 120.400 -0.435 0.000 2.243 433 K HA 0.071 4.390 4.320 -0.002 0.000 0.201 433 K C 1.143 177.597 176.600 -0.243 0.000 1.051 433 K CA 0.676 56.792 56.287 -0.285 0.000 0.970 433 K CB 0.129 32.503 32.500 -0.210 0.000 0.755 433 K HN 0.354 nan 8.250 nan 0.000 0.465 434 G N 1.883 110.507 108.800 -0.293 0.000 2.171 434 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.238 434 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.238 434 G C -0.434 174.515 174.900 0.082 0.000 1.039 434 G CA 0.200 45.235 45.100 -0.107 0.000 0.759 434 G HN 0.360 nan 8.290 nan 0.000 0.501 435 E N 0.132 120.397 120.200 0.107 0.000 2.238 435 E HA 0.600 4.949 4.350 -0.002 0.000 0.267 435 E C -2.527 174.206 176.600 0.222 0.000 0.887 435 E CA -2.504 53.963 56.400 0.112 0.000 0.769 435 E CB 2.307 32.011 29.700 0.007 0.000 1.187 435 E HN 0.104 nan 8.360 nan 0.000 0.416 436 P HA 0.043 nan 4.420 nan 0.000 0.272 436 P C -0.514 176.824 177.300 0.063 0.000 1.230 436 P CA -0.208 62.940 63.100 0.079 0.000 0.788 436 P CB 0.444 32.166 31.700 0.036 0.000 0.949 437 M N 1.905 121.496 119.600 -0.015 0.000 2.238 437 M HA 0.182 4.661 4.480 -0.002 0.000 0.347 437 M C -2.117 174.268 176.300 0.141 0.000 1.173 437 M CA -2.464 52.760 55.300 -0.127 0.000 1.147 437 M CB -0.839 31.390 32.600 -0.617 0.000 1.547 437 M HN 0.101 nan 8.290 nan 0.000 0.455 438 P HA 0.159 nan 4.420 nan 0.000 0.264 438 P C -0.607 176.898 177.300 0.342 0.000 1.229 438 P CA 0.013 63.239 63.100 0.209 0.000 0.780 438 P CB 0.159 31.966 31.700 0.179 0.000 0.808 439 A N 4.011 126.992 122.820 0.267 0.000 2.310 439 A HA 0.316 4.635 4.320 -0.002 0.000 0.260 439 A C 0.692 178.376 177.584 0.168 0.000 1.112 439 A CA -0.364 51.837 52.037 0.274 0.000 0.804 439 A CB 0.109 19.100 19.000 -0.015 0.000 1.081 439 A HN 0.605 nan 8.150 nan 0.000 0.499 440 E N 0.000 120.250 120.200 0.083 0.000 2.725 440 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 440 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 440 E CB 0.000 29.467 29.700 -0.389 0.000 0.812 440 E HN 0.000 nan 8.360 nan 0.000 0.440