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 1xar_1_A DATA FIRST_RESID 251 DATA SEQUENCE YQELTDLKTA FERLcRHcPK DWTFFQGNcY FMSNSQRNWH DSVTAcQEVR DATA SEQUENCE AQLVVIKTAE EQNFLQLQTS RSNRFSWMGL SDLNQEGTWQ WVDGSPLSPS DATA SEQUENCE FQRYWNSGEP NNSGNEDcAE FSGSGWNDNR cDVDNYWIcK KPAAcF 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 251 Y HA 0.000 nan 4.550 nan 0.000 0.201 251 Y C 0.000 175.907 175.900 0.011 0.000 1.272 251 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 251 Y CB 0.000 38.465 38.460 0.009 0.000 1.050 252 Q N 0.838 120.671 119.800 0.055 0.000 2.045 252 Q HA -0.218 4.121 4.340 -0.001 0.000 0.206 252 Q C 1.311 177.256 176.000 -0.091 0.000 0.991 252 Q CA 2.396 58.198 55.803 -0.001 0.000 0.851 252 Q CB -0.077 28.688 28.738 0.045 0.000 0.911 252 Q HN 0.400 nan 8.270 nan 0.000 0.418 253 E N 0.495 120.654 120.200 -0.068 0.000 2.076 253 E HA -0.034 4.315 4.350 -0.001 0.000 0.190 253 E C 1.893 178.429 176.600 -0.107 0.000 0.979 253 E CA 0.407 56.768 56.400 -0.065 0.000 0.807 253 E CB -0.148 29.535 29.700 -0.028 0.000 0.761 253 E HN 0.208 nan 8.360 nan 0.000 0.454 254 L N 0.614 121.751 121.223 -0.143 0.000 2.064 254 L HA -0.331 4.008 4.340 -0.001 0.000 0.216 254 L C 2.182 178.928 176.870 -0.206 0.000 1.077 254 L CA 1.825 56.568 54.840 -0.162 0.000 0.766 254 L CB -0.729 41.221 42.059 -0.180 0.000 0.890 254 L HN 0.269 nan 8.230 nan 0.000 0.435 255 T N -1.040 113.307 114.554 -0.345 0.000 2.708 255 T HA -0.173 4.176 4.350 -0.001 0.000 0.266 255 T C 1.401 176.025 174.700 -0.126 0.000 1.037 255 T CA 1.510 63.443 62.100 -0.277 0.000 1.146 255 T CB -0.296 68.364 68.868 -0.346 0.000 0.865 255 T HN 0.420 nan 8.240 nan 0.000 0.435 256 D N 1.249 121.588 120.400 -0.101 0.000 2.088 256 D HA -0.073 4.567 4.640 -0.001 0.000 0.191 256 D C 2.180 178.472 176.300 -0.014 0.000 0.992 256 D CA 0.805 54.778 54.000 -0.045 0.000 0.831 256 D CB -0.654 40.125 40.800 -0.035 0.000 0.973 256 D HN 0.131 nan 8.370 nan 0.000 0.447 257 L N 1.607 122.827 121.223 -0.005 0.000 1.990 257 L HA -0.219 4.120 4.340 -0.001 0.000 0.213 257 L C 2.389 179.317 176.870 0.096 0.000 1.072 257 L CA 1.852 56.724 54.840 0.053 0.000 0.755 257 L CB -0.645 41.442 42.059 0.047 0.000 0.889 257 L HN -0.029 nan 8.230 nan 0.000 0.432 258 K N -1.508 118.912 120.400 0.034 0.000 2.059 258 K HA -0.243 4.076 4.320 -0.001 0.000 0.212 258 K C 1.856 178.506 176.600 0.083 0.000 1.050 258 K CA 2.339 58.651 56.287 0.041 0.000 0.927 258 K CB -0.370 32.118 32.500 -0.021 0.000 0.714 258 K HN 0.431 nan 8.250 nan 0.000 0.447 259 T N 0.781 115.358 114.554 0.039 0.000 2.674 259 T HA -0.112 4.237 4.350 -0.001 0.000 0.265 259 T C 1.949 176.680 174.700 0.051 0.000 1.039 259 T CA 1.473 63.593 62.100 0.033 0.000 1.150 259 T CB -0.438 68.430 68.868 -0.001 0.000 0.864 259 T HN 0.472 nan 8.240 nan 0.000 0.427 260 A N 0.474 123.320 122.820 0.043 0.000 1.986 260 A HA -0.090 4.229 4.320 -0.001 0.000 0.220 260 A C 2.032 179.609 177.584 -0.011 0.000 1.171 260 A CA 1.465 53.507 52.037 0.008 0.000 0.640 260 A CB -0.986 18.014 19.000 -0.001 0.000 0.811 260 A HN 0.490 nan 8.150 nan 0.000 0.451 261 F N -0.069 119.871 119.950 -0.017 0.000 2.149 261 F HA -0.053 4.474 4.527 -0.001 0.000 0.294 261 F C 2.433 178.231 175.800 -0.005 0.000 1.095 261 F CA 1.786 59.778 58.000 -0.013 0.000 1.276 261 F CB -0.066 38.925 39.000 -0.014 0.000 1.023 261 F HN 0.277 nan 8.300 nan 0.000 0.480 262 E N -0.238 120.098 120.200 0.227 0.000 2.204 262 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 262 E C 2.024 178.689 176.600 0.109 0.000 0.990 262 E CA 0.782 57.275 56.400 0.155 0.000 0.821 262 E CB -0.132 29.634 29.700 0.111 0.000 0.750 262 E HN 0.394 nan 8.360 nan 0.000 0.477 263 R N 0.240 120.781 120.500 0.068 0.000 2.328 263 R HA -0.022 4.318 4.340 -0.001 0.000 0.207 263 R C 1.998 178.258 176.300 -0.067 0.000 1.056 263 R CA 0.390 56.517 56.100 0.044 0.000 1.016 263 R CB -0.003 30.311 30.300 0.022 0.000 0.872 263 R HN 0.202 nan 8.270 nan 0.000 0.471 264 L N -0.636 120.539 121.223 -0.080 0.000 2.341 264 L HA -0.002 4.338 4.340 -0.001 0.000 0.214 264 L C 0.584 177.410 176.870 -0.074 0.000 1.115 264 L CA 0.128 54.892 54.840 -0.125 0.000 0.820 264 L CB 0.219 42.157 42.059 -0.201 0.000 0.944 264 L HN 0.133 nan 8.230 nan 0.000 0.452 265 c N 1.923 120.513 118.600 -0.017 0.000 2.135 265 c HA 0.228 4.797 4.570 -0.001 0.000 0.345 265 c C 1.468 175.543 174.090 -0.024 0.000 1.067 265 c CA -0.571 55.776 56.329 0.031 0.000 1.517 265 c CB -1.160 41.390 42.510 0.068 0.000 1.923 265 c HN 0.451 nan 8.230 nan 0.000 0.466 266 R N 0.249 120.646 120.500 -0.172 0.000 2.642 266 R HA 0.224 4.563 4.340 -0.001 0.000 0.435 266 R C -0.772 175.320 176.300 -0.347 0.000 1.046 266 R CA -0.519 55.213 56.100 -0.613 0.000 1.103 266 R CB -0.340 29.144 30.300 -1.360 0.000 1.425 266 R HN 0.591 nan 8.270 nan 0.000 0.586 267 H N 0.582 119.564 119.070 -0.147 0.000 2.767 267 H HA 0.258 4.814 4.556 -0.001 0.000 0.316 267 H C -0.358 174.958 175.328 -0.020 0.000 1.059 267 H CA 0.359 56.358 56.048 -0.081 0.000 1.461 267 H CB 0.789 30.508 29.762 -0.072 0.000 1.475 267 H HN 0.260 nan 8.280 nan 0.000 0.531 268 c N 5.165 123.800 118.600 0.059 0.000 2.802 268 c HA 0.404 4.974 4.570 -0.001 0.000 0.307 268 c C -1.708 172.369 174.090 -0.022 0.000 1.222 268 c CA -1.391 54.970 56.329 0.053 0.000 1.580 268 c CB 1.761 44.411 42.510 0.234 0.000 2.119 268 c HN 0.732 nan 8.230 nan 0.000 0.479 269 P HA 0.164 nan 4.420 nan 0.000 0.278 269 P C -0.835 176.511 177.300 0.076 0.000 1.270 269 P CA -0.330 62.638 63.100 -0.220 0.000 0.800 269 P CB 0.420 31.698 31.700 -0.704 0.000 1.142 270 K N 1.159 121.641 120.400 0.136 0.000 2.322 270 K HA 0.108 4.428 4.320 -0.001 0.000 0.283 270 K C 0.208 177.042 176.600 0.390 0.000 1.042 270 K CA 0.564 56.978 56.287 0.211 0.000 0.958 270 K CB -0.452 32.134 32.500 0.143 0.000 0.984 270 K HN 0.434 nan 8.250 nan 0.000 0.473 271 D N 1.402 122.001 120.400 0.332 0.000 2.876 271 D HA -0.193 4.446 4.640 -0.001 0.000 0.196 271 D C -0.696 175.842 176.300 0.397 0.000 1.014 271 D CA 0.960 55.154 54.000 0.323 0.000 1.012 271 D CB -1.077 39.921 40.800 0.329 0.000 1.080 271 D HN 0.417 nan 8.370 nan 0.000 0.438 272 W N 1.328 122.771 121.300 0.239 0.000 2.375 272 W HA 0.492 5.152 4.660 -0.001 0.000 0.336 272 W C 0.783 177.449 176.519 0.244 0.000 1.160 272 W CA 0.079 57.594 57.345 0.284 0.000 1.266 272 W CB 0.844 30.459 29.460 0.258 0.000 1.195 272 W HN -0.348 nan 8.180 nan 0.000 0.599 273 T N 3.475 118.322 114.554 0.488 0.000 2.824 273 T HA 0.354 4.704 4.350 -0.001 0.000 0.280 273 T C -1.117 173.903 174.700 0.534 0.000 0.995 273 T CA -0.489 61.874 62.100 0.439 0.000 1.009 273 T CB 0.666 69.760 68.868 0.377 0.000 0.955 273 T HN 0.136 nan 8.240 nan 0.000 0.452 274 F N 3.777 123.904 119.950 0.295 0.000 2.396 274 F HA 0.675 5.201 4.527 -0.001 0.000 0.343 274 F C -0.968 174.938 175.800 0.177 0.000 1.104 274 F CA -1.359 56.784 58.000 0.238 0.000 1.161 274 F CB 0.512 39.584 39.000 0.120 0.000 1.146 274 F HN 0.520 nan 8.300 nan 0.000 0.522 275 F N 5.704 125.003 119.950 -1.084 0.000 2.839 275 F HA 0.231 4.757 4.527 -0.001 0.000 0.344 275 F C -0.574 174.680 175.800 -0.911 0.000 1.242 275 F CA -0.707 56.657 58.000 -1.060 0.000 1.091 275 F CB 0.950 39.040 39.000 -1.516 0.000 1.374 275 F HN 0.666 nan 8.300 nan 0.000 0.553 276 Q N 4.598 123.523 119.800 -1.459 0.000 2.423 276 Q HA -0.219 4.120 4.340 -0.001 0.000 0.332 276 Q C 1.082 176.804 176.000 -0.463 0.000 1.355 276 Q CA 1.325 56.597 55.803 -0.884 0.000 0.947 276 Q CB -1.532 26.610 28.738 -0.993 0.000 1.189 276 Q HN 1.587 nan 8.270 nan 0.000 0.418 277 G N -1.019 107.542 108.800 -0.399 0.000 2.195 277 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.246 277 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.246 277 G C -0.037 174.870 174.900 0.012 0.000 0.984 277 G CA 0.144 45.253 45.100 0.016 0.000 0.633 277 G HN 0.417 nan 8.290 nan 0.000 0.525 278 N N -0.802 117.793 118.700 -0.176 0.000 2.380 278 N HA 0.617 5.357 4.740 -0.001 0.000 0.290 278 N C -0.748 174.752 175.510 -0.016 0.000 1.236 278 N CA 0.050 53.057 53.050 -0.071 0.000 0.780 278 N CB 1.907 40.312 38.487 -0.136 0.000 1.438 278 N HN 0.165 nan 8.380 nan 0.000 0.491 279 c N 1.365 119.978 118.600 0.021 0.000 2.382 279 c HA 0.586 5.156 4.570 -0.001 0.000 0.327 279 c C -0.766 173.466 174.090 0.236 0.000 1.250 279 c CA -0.666 55.849 56.329 0.311 0.000 1.707 279 c CB -0.823 41.909 42.510 0.370 0.000 2.272 279 c HN 0.566 nan 8.230 nan 0.000 0.506 280 Y N 1.174 121.779 120.300 0.508 0.000 2.409 280 Y HA 0.582 5.131 4.550 -0.001 0.000 0.343 280 Y C -0.356 175.554 175.900 0.016 0.000 0.973 280 Y CA -0.829 57.453 58.100 0.303 0.000 1.064 280 Y CB 1.215 39.845 38.460 0.283 0.000 1.207 280 Y HN 0.653 nan 8.280 nan 0.000 0.452 281 F N 4.320 123.972 119.950 -0.497 0.000 2.449 281 F HA 0.651 5.178 4.527 -0.001 0.000 0.342 281 F C -1.217 174.274 175.800 -0.515 0.000 1.127 281 F CA -1.376 56.051 58.000 -0.955 0.000 0.975 281 F CB 0.951 38.744 39.000 -2.012 0.000 1.146 281 F HN 0.400 nan 8.300 nan 0.000 0.444 282 M N 5.590 124.490 119.600 -1.167 0.000 2.080 282 M HA 0.268 4.747 4.480 -0.001 0.000 0.350 282 M C 0.166 175.590 176.300 -1.461 0.000 1.173 282 M CA -0.268 54.448 55.300 -0.973 0.000 1.052 282 M CB 1.020 33.234 32.600 -0.644 0.000 1.577 282 M HN 0.643 nan 8.290 nan 0.000 0.455 283 S N 2.777 117.710 115.700 -1.280 0.000 2.572 283 S HA 0.140 4.610 4.470 -0.001 0.000 0.267 283 S C 0.508 174.759 174.600 -0.583 0.000 1.361 283 S CA -0.093 57.387 58.200 -1.201 0.000 1.009 283 S CB 0.384 62.367 63.200 -2.027 0.000 0.888 283 S HN 0.778 nan 8.310 nan 0.000 0.553 284 N N -0.106 118.401 118.700 -0.322 0.000 2.250 284 N HA 0.179 4.918 4.740 -0.001 0.000 0.190 284 N C -0.112 175.428 175.510 0.049 0.000 1.116 284 N CA 0.271 53.280 53.050 -0.069 0.000 0.881 284 N CB 0.579 39.060 38.487 -0.011 0.000 1.006 284 N HN 0.740 nan 8.380 nan 0.000 0.491 285 S N -0.827 114.836 115.700 -0.061 0.000 2.810 285 S HA 0.502 4.971 4.470 -0.001 0.000 0.315 285 S C -1.047 173.456 174.600 -0.161 0.000 1.138 285 S CA -0.917 57.264 58.200 -0.032 0.000 0.889 285 S CB 1.944 65.223 63.200 0.132 0.000 1.236 285 S HN -0.073 nan 8.310 nan 0.000 0.548 286 Q N -0.292 119.462 119.800 -0.077 0.000 2.387 286 Q HA 0.729 5.068 4.340 -0.001 0.000 0.273 286 Q C -0.918 175.228 176.000 0.243 0.000 1.089 286 Q CA -0.887 54.904 55.803 -0.019 0.000 0.824 286 Q CB 2.266 30.821 28.738 -0.305 0.000 1.367 286 Q HN 0.627 nan 8.270 nan 0.000 0.443 287 R N 0.364 121.061 120.500 0.327 0.000 2.733 287 R HA 0.250 4.590 4.340 -0.001 0.000 0.272 287 R C -1.029 175.492 176.300 0.368 0.000 1.029 287 R CA -1.001 55.230 56.100 0.218 0.000 0.888 287 R CB 0.937 31.233 30.300 -0.008 0.000 1.251 287 R HN 0.787 nan 8.270 nan 0.000 0.464 288 N N -0.740 118.116 118.700 0.260 0.000 2.294 288 N HA -0.035 4.705 4.740 -0.001 0.000 0.248 288 N C 0.518 176.062 175.510 0.058 0.000 1.300 288 N CA -0.494 52.763 53.050 0.344 0.000 0.925 288 N CB 0.429 39.043 38.487 0.212 0.000 1.188 288 N HN 0.624 nan 8.380 nan 0.000 0.512 289 W N -0.207 120.709 121.300 -0.641 0.000 2.332 289 W HA -0.178 4.481 4.660 -0.001 0.000 0.321 289 W C 2.166 178.284 176.519 -0.669 0.000 1.219 289 W CA 1.910 58.507 57.345 -1.246 0.000 1.277 289 W CB -0.490 28.074 29.460 -1.495 0.000 1.161 289 W HN 0.550 nan 8.180 nan 0.000 0.476 290 H N -0.489 118.494 119.070 -0.144 0.000 2.353 290 H HA -0.163 4.393 4.556 -0.001 0.000 0.298 290 H C 1.632 176.776 175.328 -0.307 0.000 1.103 290 H CA 2.009 57.935 56.048 -0.203 0.000 1.293 290 H CB -0.829 28.920 29.762 -0.022 0.000 1.372 290 H HN 0.152 nan 8.280 nan 0.000 0.501 291 D N -0.062 120.253 120.400 -0.140 0.000 2.264 291 D HA -0.052 4.587 4.640 -0.001 0.000 0.208 291 D C 2.106 178.140 176.300 -0.444 0.000 0.966 291 D CA 0.515 54.385 54.000 -0.216 0.000 0.864 291 D CB -0.019 40.698 40.800 -0.138 0.000 0.933 291 D HN 0.186 nan 8.370 nan 0.000 0.499 292 S N -0.482 114.869 115.700 -0.582 0.000 2.395 292 S HA -0.041 4.428 4.470 -0.001 0.000 0.225 292 S C 2.258 176.442 174.600 -0.693 0.000 1.027 292 S CA 0.131 57.802 58.200 -0.880 0.000 0.965 292 S CB 0.103 62.941 63.200 -0.604 0.000 0.812 292 S HN 0.075 nan 8.310 nan 0.000 0.482 293 V N 2.510 122.021 119.914 -0.671 0.000 2.332 293 V HA -0.195 3.924 4.120 -0.001 0.000 0.248 293 V C 2.897 178.804 176.094 -0.312 0.000 1.055 293 V CA 2.196 64.172 62.300 -0.541 0.000 1.038 293 V CB -1.274 30.154 31.823 -0.659 0.000 0.651 293 V HN 0.772 nan 8.190 nan 0.000 0.450 294 T N -1.914 112.472 114.554 -0.280 0.000 2.978 294 T HA 0.037 4.386 4.350 -0.001 0.000 0.262 294 T C 1.926 176.530 174.700 -0.160 0.000 1.063 294 T CA 1.087 63.084 62.100 -0.172 0.000 1.140 294 T CB -0.273 68.516 68.868 -0.131 0.000 0.886 294 T HN 0.416 nan 8.240 nan 0.000 0.470 295 A N 0.691 123.352 122.820 -0.265 0.000 1.940 295 A HA -0.046 4.273 4.320 -0.001 0.000 0.219 295 A C 2.689 180.258 177.584 -0.026 0.000 1.176 295 A CA 1.568 53.484 52.037 -0.201 0.000 0.631 295 A CB -1.471 17.222 19.000 -0.512 0.000 0.814 295 A HN 0.706 nan 8.150 nan 0.000 0.446 296 c N -1.055 117.519 118.600 -0.043 0.000 2.457 296 c HA -0.068 4.501 4.570 -0.001 0.000 0.278 296 c C 2.830 176.979 174.090 0.099 0.000 1.309 296 c CA 1.022 57.428 56.329 0.128 0.000 1.735 296 c CB -1.301 41.288 42.510 0.132 0.000 1.992 296 c HN 0.682 nan 8.230 nan 0.000 0.493 297 Q N 0.568 120.380 119.800 0.020 0.000 2.170 297 Q HA -0.197 4.142 4.340 -0.001 0.000 0.203 297 Q C 1.897 177.913 176.000 0.026 0.000 0.976 297 Q CA 1.267 57.081 55.803 0.019 0.000 0.858 297 Q CB -0.198 28.532 28.738 -0.015 0.000 0.907 297 Q HN 0.703 nan 8.270 nan 0.000 0.433 298 E N 0.178 120.392 120.200 0.025 0.000 2.204 298 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 298 E C 1.137 177.763 176.600 0.043 0.000 0.990 298 E CA 1.251 57.667 56.400 0.027 0.000 0.821 298 E CB 0.230 29.946 29.700 0.026 0.000 0.750 298 E HN 0.261 nan 8.360 nan 0.000 0.477 299 V N -1.882 118.082 119.914 0.082 0.000 3.039 299 V HA 0.323 4.442 4.120 -0.001 0.000 0.369 299 V C -0.008 176.126 176.094 0.066 0.000 1.344 299 V CA -0.517 61.837 62.300 0.090 0.000 1.270 299 V CB -0.591 31.346 31.823 0.191 0.000 1.284 299 V HN 0.169 nan 8.190 nan 0.000 0.518 300 R N -0.397 120.127 120.500 0.039 0.000 3.516 300 R HA -0.178 4.161 4.340 -0.001 0.000 0.271 300 R C 0.439 176.768 176.300 0.047 0.000 1.098 300 R CA 0.876 56.985 56.100 0.014 0.000 0.732 300 R CB -1.944 28.332 30.300 -0.040 0.000 1.152 300 R HN 1.005 nan 8.270 nan 0.000 0.455 301 A N 0.187 123.081 122.820 0.124 0.000 2.548 301 A HA 0.765 5.085 4.320 -0.001 0.000 0.262 301 A C -0.950 176.712 177.584 0.130 0.000 1.271 301 A CA -0.469 51.676 52.037 0.180 0.000 0.839 301 A CB 1.639 20.886 19.000 0.412 0.000 1.381 301 A HN 0.180 nan 8.150 nan 0.000 0.468 302 Q N -0.209 119.676 119.800 0.142 0.000 2.340 302 Q HA 0.504 4.843 4.340 -0.001 0.000 0.276 302 Q C -1.696 174.381 176.000 0.127 0.000 1.048 302 Q CA -0.642 55.219 55.803 0.097 0.000 0.832 302 Q CB 1.789 30.574 28.738 0.078 0.000 1.373 302 Q HN 0.778 nan 8.270 nan 0.000 0.409 303 L N 3.999 125.268 121.223 0.077 0.000 2.660 303 L HA 0.041 4.380 4.340 -0.001 0.000 0.272 303 L C 0.216 177.205 176.870 0.198 0.000 1.194 303 L CA 0.063 54.971 54.840 0.114 0.000 0.945 303 L CB 0.641 42.656 42.059 -0.073 0.000 1.212 303 L HN 0.630 nan 8.230 nan 0.000 0.490 304 V N 6.950 127.022 119.914 0.263 0.000 2.717 304 V HA -0.126 3.993 4.120 -0.001 0.000 0.302 304 V C 0.121 176.371 176.094 0.259 0.000 1.097 304 V CA 0.365 62.829 62.300 0.272 0.000 1.262 304 V CB 0.789 32.837 31.823 0.374 0.000 0.846 304 V HN 0.437 nan 8.190 nan 0.000 0.485 305 V N 9.062 129.037 119.914 0.101 0.000 2.347 305 V HA 0.406 4.525 4.120 -0.001 0.000 0.280 305 V C 0.280 176.123 176.094 -0.418 0.000 1.021 305 V CA -0.477 61.698 62.300 -0.208 0.000 0.847 305 V CB 1.518 33.255 31.823 -0.144 0.000 0.990 305 V HN 0.722 nan 8.190 nan 0.000 0.444 306 I N 5.700 125.793 120.570 -0.796 0.000 2.396 306 I HA 0.301 4.471 4.170 -0.001 0.000 0.289 306 I C 1.056 177.059 176.117 -0.190 0.000 1.056 306 I CA -0.050 61.098 61.300 -0.253 0.000 1.365 306 I CB 0.768 38.819 38.000 0.087 0.000 1.407 306 I HN 0.640 nan 8.210 nan 0.000 0.509 307 K N 3.439 123.857 120.400 0.031 0.000 2.367 307 K HA 0.147 4.466 4.320 -0.001 0.000 0.195 307 K C 0.440 177.213 176.600 0.287 0.000 1.060 307 K CA 0.317 56.647 56.287 0.073 0.000 1.022 307 K CB 0.677 33.175 32.500 -0.003 0.000 0.894 307 K HN 0.787 nan 8.250 nan 0.000 0.540 308 T N -3.556 111.216 114.554 0.363 0.000 2.883 308 T HA 0.546 4.895 4.350 -0.001 0.000 0.296 308 T C 0.867 175.756 174.700 0.315 0.000 1.117 308 T CA -0.569 61.764 62.100 0.388 0.000 1.006 308 T CB 2.046 71.056 68.868 0.238 0.000 1.191 308 T HN -0.074 nan 8.240 nan 0.000 0.508 309 A N 0.439 123.426 122.820 0.278 0.000 1.969 309 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 309 A C 1.923 179.558 177.584 0.086 0.000 1.169 309 A CA 1.468 53.588 52.037 0.138 0.000 0.635 309 A CB -0.955 18.169 19.000 0.206 0.000 0.810 309 A HN 0.875 nan 8.150 nan 0.000 0.445 310 E N -0.118 120.172 120.200 0.150 0.000 2.106 310 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 310 E C 1.869 178.577 176.600 0.180 0.000 0.984 310 E CA 1.294 57.803 56.400 0.182 0.000 0.806 310 E CB -0.234 29.609 29.700 0.239 0.000 0.750 310 E HN 0.821 nan 8.360 nan 0.000 0.458 311 E N 0.355 120.676 120.200 0.202 0.000 2.072 311 E HA -0.270 4.079 4.350 -0.001 0.000 0.191 311 E C 2.036 178.618 176.600 -0.031 0.000 0.985 311 E CA 1.136 57.609 56.400 0.121 0.000 0.801 311 E CB 0.055 29.897 29.700 0.237 0.000 0.750 311 E HN 0.112 nan 8.360 nan 0.000 0.452 312 Q N 1.107 120.881 119.800 -0.043 0.000 2.135 312 Q HA -0.194 4.145 4.340 -0.001 0.000 0.204 312 Q C 1.599 177.496 176.000 -0.171 0.000 0.981 312 Q CA 2.117 57.835 55.803 -0.142 0.000 0.856 312 Q CB -0.310 28.093 28.738 -0.559 0.000 0.902 312 Q HN 0.234 nan 8.270 nan 0.000 0.425 313 N N -0.398 118.212 118.700 -0.151 0.000 2.142 313 N HA -0.118 4.622 4.740 -0.001 0.000 0.186 313 N C 1.460 176.841 175.510 -0.215 0.000 1.023 313 N CA 1.330 54.296 53.050 -0.139 0.000 0.852 313 N CB -0.557 37.896 38.487 -0.056 0.000 0.998 313 N HN 0.416 nan 8.380 nan 0.000 0.424 314 F N 1.764 121.431 119.950 -0.471 0.000 2.102 314 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 314 F C 2.020 177.450 175.800 -0.617 0.000 1.105 314 F CA 1.133 58.712 58.000 -0.703 0.000 1.239 314 F CB -0.270 37.823 39.000 -1.512 0.000 0.991 314 F HN -0.084 nan 8.300 nan 0.000 0.474 315 L N -0.003 120.829 121.223 -0.652 0.000 2.017 315 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 315 L C 2.576 178.920 176.870 -0.877 0.000 1.073 315 L CA 1.635 56.002 54.840 -0.789 0.000 0.745 315 L CB -0.951 40.855 42.059 -0.423 0.000 0.894 315 L HN 0.223 nan 8.230 nan 0.000 0.432 316 Q N 0.335 119.795 119.800 -0.568 0.000 2.096 316 Q HA -0.207 4.133 4.340 -0.001 0.000 0.204 316 Q C 2.196 177.935 176.000 -0.434 0.000 0.982 316 Q CA 1.595 57.143 55.803 -0.425 0.000 0.850 316 Q CB -0.284 28.376 28.738 -0.131 0.000 0.901 316 Q HN 0.430 nan 8.270 nan 0.000 0.422 317 L N -0.281 120.678 121.223 -0.440 0.000 2.046 317 L HA -0.251 4.088 4.340 -0.001 0.000 0.208 317 L C 2.120 178.700 176.870 -0.484 0.000 1.077 317 L CA 1.396 55.998 54.840 -0.398 0.000 0.747 317 L CB -0.322 41.520 42.059 -0.362 0.000 0.896 317 L HN 0.381 nan 8.230 nan 0.000 0.432 318 Q N -0.428 118.959 119.800 -0.687 0.000 2.030 318 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 318 Q C 2.136 177.812 176.000 -0.540 0.000 0.986 318 Q CA 2.446 57.851 55.803 -0.663 0.000 0.843 318 Q CB -1.094 27.130 28.738 -0.857 0.000 0.904 318 Q HN 0.655 nan 8.270 nan 0.000 0.420 319 T N -0.949 113.251 114.554 -0.590 0.000 2.833 319 T HA -0.128 4.222 4.350 -0.001 0.000 0.269 319 T C 2.090 176.545 174.700 -0.408 0.000 1.054 319 T CA 1.764 63.565 62.100 -0.498 0.000 1.135 319 T CB -0.395 68.163 68.868 -0.516 0.000 0.869 319 T HN 0.338 nan 8.240 nan 0.000 0.466 320 S N 1.288 116.767 115.700 -0.368 0.000 2.428 320 S HA -0.006 4.463 4.470 -0.001 0.000 0.230 320 S C 2.237 176.673 174.600 -0.273 0.000 1.014 320 S CA 0.501 58.524 58.200 -0.296 0.000 0.957 320 S CB -0.565 62.492 63.200 -0.238 0.000 0.784 320 S HN 0.560 nan 8.310 nan 0.000 0.499 321 R N 1.423 121.749 120.500 -0.290 0.000 2.096 321 R HA -0.063 4.276 4.340 -0.001 0.000 0.235 321 R C 1.972 178.123 176.300 -0.248 0.000 1.127 321 R CA 1.781 57.731 56.100 -0.249 0.000 0.968 321 R CB -0.326 29.817 30.300 -0.261 0.000 0.861 321 R HN 0.667 nan 8.270 nan 0.000 0.440 322 S N -0.541 114.979 115.700 -0.301 0.000 2.540 322 S HA 0.122 4.592 4.470 -0.001 0.000 0.218 322 S C 0.222 174.629 174.600 -0.320 0.000 0.977 322 S CA -0.238 57.775 58.200 -0.311 0.000 0.918 322 S CB 0.205 63.175 63.200 -0.382 0.000 0.806 322 S HN 0.376 nan 8.310 nan 0.000 0.496 323 N N 1.588 120.095 118.700 -0.321 0.000 2.740 323 N HA -0.137 4.603 4.740 -0.001 0.000 0.248 323 N C -0.747 174.520 175.510 -0.406 0.000 1.062 323 N CA 0.680 53.529 53.050 -0.336 0.000 0.704 323 N CB -0.940 37.402 38.487 -0.242 0.000 0.968 323 N HN 0.636 nan 8.380 nan 0.000 0.547 324 R N -0.395 119.835 120.500 -0.450 0.000 2.664 324 R HA 0.492 4.832 4.340 -0.001 0.000 0.286 324 R C -0.216 175.882 176.300 -0.337 0.000 0.967 324 R CA -0.574 55.288 56.100 -0.398 0.000 0.933 324 R CB 0.828 30.747 30.300 -0.635 0.000 1.146 324 R HN -0.055 nan 8.270 nan 0.000 0.468 325 F N 0.655 120.603 119.950 -0.003 0.000 2.420 325 F HA 0.274 4.800 4.527 -0.001 0.000 0.352 325 F C 0.427 176.231 175.800 0.007 0.000 1.108 325 F CA 0.047 58.043 58.000 -0.007 0.000 1.162 325 F CB 1.511 40.478 39.000 -0.054 0.000 1.118 325 F HN 0.286 nan 8.300 nan 0.000 0.510 326 S N 2.284 118.108 115.700 0.206 0.000 2.526 326 S HA 0.391 4.861 4.470 -0.001 0.000 0.293 326 S C -1.073 173.734 174.600 0.345 0.000 1.092 326 S CA -0.951 57.390 58.200 0.236 0.000 0.980 326 S CB 0.957 64.285 63.200 0.215 0.000 1.048 326 S HN 0.546 nan 8.310 nan 0.000 0.483 327 W N 3.521 125.050 121.300 0.381 0.000 2.170 327 W HA 0.503 5.163 4.660 -0.001 0.000 0.336 327 W C 0.475 177.186 176.519 0.319 0.000 1.283 327 W CA -0.823 56.732 57.345 0.350 0.000 1.224 327 W CB 0.551 30.230 29.460 0.365 0.000 1.132 327 W HN 0.526 nan 8.180 nan 0.000 0.571 328 M N 1.111 121.036 119.600 0.543 0.000 2.619 328 M HA 0.672 5.152 4.480 -0.001 0.000 0.297 328 M C 0.347 176.922 176.300 0.458 0.000 1.229 328 M CA -0.900 54.618 55.300 0.362 0.000 0.860 328 M CB 1.713 34.300 32.600 -0.021 0.000 1.741 328 M HN 0.478 nan 8.290 nan 0.000 0.462 329 G N 2.075 111.150 108.800 0.458 0.000 3.284 329 G HA2 0.428 4.387 3.960 -0.001 0.000 0.251 329 G HA3 0.428 4.387 3.960 -0.001 0.000 0.251 329 G C -1.107 174.146 174.900 0.587 0.000 0.913 329 G CA -0.034 45.366 45.100 0.501 0.000 1.947 329 G HN 0.528 nan 8.290 nan 0.000 0.635 330 L N 1.417 122.868 121.223 0.380 0.000 2.436 330 L HA 0.780 5.119 4.340 -0.001 0.000 0.268 330 L C -0.300 176.616 176.870 0.076 0.000 0.974 330 L CA -0.540 54.271 54.840 -0.048 0.000 0.826 330 L CB 2.234 43.886 42.059 -0.678 0.000 1.291 330 L HN 0.239 nan 8.230 nan 0.000 0.406 331 S N 1.682 117.374 115.700 -0.012 0.000 2.615 331 S HA 0.655 5.125 4.470 -0.001 0.000 0.269 331 S C -1.353 172.821 174.600 -0.710 0.000 1.161 331 S CA -0.700 57.251 58.200 -0.415 0.000 0.817 331 S CB 1.698 64.319 63.200 -0.965 0.000 1.131 331 S HN 0.612 nan 8.310 nan 0.000 0.467 332 D N 0.635 120.297 120.400 -1.229 0.000 2.613 332 D HA 0.370 5.010 4.640 -0.001 0.000 0.312 332 D C 0.721 176.611 176.300 -0.683 0.000 1.202 332 D CA -0.477 52.843 54.000 -1.133 0.000 0.825 332 D CB -0.277 39.382 40.800 -1.903 0.000 1.113 332 D HN 0.514 nan 8.370 nan 0.000 0.502 333 L N 0.549 121.494 121.223 -0.464 0.000 2.275 333 L HA 0.029 4.368 4.340 -0.001 0.000 0.215 333 L C 1.597 178.338 176.870 -0.216 0.000 1.119 333 L CA 0.676 55.339 54.840 -0.295 0.000 0.790 333 L CB -0.302 41.648 42.059 -0.180 0.000 0.919 333 L HN 0.343 nan 8.230 nan 0.000 0.443 334 N N 0.149 118.716 118.700 -0.221 0.000 2.550 334 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 334 N C -0.202 175.208 175.510 -0.168 0.000 1.110 334 N CA -0.141 52.814 53.050 -0.159 0.000 0.912 334 N CB 0.119 38.524 38.487 -0.137 0.000 0.968 334 N HN 0.299 nan 8.380 nan 0.000 0.448 335 Q N 0.394 120.056 119.800 -0.231 0.000 2.439 335 Q HA -0.203 4.137 4.340 -0.001 0.000 0.325 335 Q C -0.798 175.106 176.000 -0.161 0.000 1.372 335 Q CA 0.845 56.524 55.803 -0.205 0.000 0.909 335 Q CB -1.623 27.030 28.738 -0.141 0.000 1.167 335 Q HN 0.696 nan 8.270 nan 0.000 0.418 336 E N -2.007 118.082 120.200 -0.185 0.000 4.172 336 E HA 0.391 4.740 4.350 -0.001 0.000 0.197 336 E C 0.544 177.081 176.600 -0.104 0.000 1.088 336 E CA -0.137 56.192 56.400 -0.119 0.000 1.461 336 E CB 0.433 30.080 29.700 -0.088 0.000 1.180 336 E HN 0.356 nan 8.360 nan 0.000 0.419 337 G N 1.561 110.290 108.800 -0.118 0.000 2.203 337 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.263 337 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.263 337 G C 0.310 175.217 174.900 0.012 0.000 1.012 337 G CA 0.963 46.055 45.100 -0.013 0.000 0.749 337 G HN 0.703 nan 8.290 nan 0.000 0.512 338 T N -2.299 112.167 114.554 -0.148 0.000 2.947 338 T HA 0.505 4.854 4.350 -0.001 0.000 0.337 338 T C -0.200 174.389 174.700 -0.185 0.000 1.139 338 T CA -0.779 61.279 62.100 -0.070 0.000 0.992 338 T CB 0.544 69.370 68.868 -0.070 0.000 1.043 338 T HN 0.320 nan 8.240 nan 0.000 0.498 339 W N 2.398 123.696 121.300 -0.004 0.000 2.316 339 W HA 0.497 5.156 4.660 -0.001 0.000 0.311 339 W C 0.552 177.019 176.519 -0.087 0.000 1.217 339 W CA -0.449 56.875 57.345 -0.035 0.000 1.199 339 W CB 0.898 30.400 29.460 0.071 0.000 1.202 339 W HN 0.691 nan 8.180 nan 0.000 0.528 340 Q N 3.030 122.836 119.800 0.010 0.000 2.372 340 Q HA 0.381 4.721 4.340 -0.001 0.000 0.273 340 Q C -1.231 174.757 176.000 -0.020 0.000 1.078 340 Q CA -0.842 54.963 55.803 0.004 0.000 0.806 340 Q CB 1.525 30.288 28.738 0.041 0.000 1.332 340 Q HN 0.543 nan 8.270 nan 0.000 0.435 341 W N 2.009 123.424 121.300 0.191 0.000 2.161 341 W HA 0.191 4.850 4.660 -0.001 0.000 0.344 341 W C 1.629 178.251 176.519 0.172 0.000 1.262 341 W CA -0.530 56.929 57.345 0.190 0.000 1.270 341 W CB 0.927 30.486 29.460 0.164 0.000 1.126 341 W HN 0.566 nan 8.180 nan 0.000 0.598 342 V N -0.460 119.727 119.914 0.455 0.000 3.186 342 V HA -0.228 3.892 4.120 -0.001 0.000 0.270 342 V C 1.221 177.447 176.094 0.219 0.000 1.149 342 V CA 2.016 64.491 62.300 0.292 0.000 1.160 342 V CB -0.821 31.125 31.823 0.205 0.000 0.758 342 V HN 0.723 nan 8.190 nan 0.000 0.516 343 D N 0.124 120.675 120.400 0.252 0.000 2.339 343 D HA 0.236 4.875 4.640 -0.001 0.000 0.217 343 D C 1.653 178.051 176.300 0.163 0.000 1.050 343 D CA 0.718 54.819 54.000 0.168 0.000 0.856 343 D CB 0.375 41.254 40.800 0.131 0.000 0.922 343 D HN 0.753 nan 8.370 nan 0.000 0.518 344 G N 0.518 109.438 108.800 0.200 0.000 2.241 344 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.244 344 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.244 344 G C 0.445 175.456 174.900 0.186 0.000 0.998 344 G CA 0.417 45.614 45.100 0.162 0.000 0.621 344 G HN 0.832 nan 8.290 nan 0.000 0.519 345 S N 1.799 117.647 115.700 0.246 0.000 2.585 345 S HA 0.649 5.119 4.470 -0.001 0.000 0.273 345 S C -1.833 172.984 174.600 0.360 0.000 1.339 345 S CA -0.512 57.847 58.200 0.265 0.000 1.028 345 S CB 2.249 65.592 63.200 0.238 0.000 0.906 345 S HN 0.478 nan 8.310 nan 0.000 0.528 346 P HA 0.268 nan 4.420 nan 0.000 0.284 346 P C -0.690 176.798 177.300 0.312 0.000 1.258 346 P CA -0.861 62.381 63.100 0.236 0.000 0.824 346 P CB 0.716 32.510 31.700 0.157 0.000 1.038 347 L N 2.905 124.271 121.223 0.239 0.000 2.530 347 L HA 0.103 4.442 4.340 -0.001 0.000 0.273 347 L C 0.582 177.614 176.870 0.270 0.000 1.141 347 L CA 0.456 55.486 54.840 0.317 0.000 0.905 347 L CB -0.725 41.502 42.059 0.279 0.000 1.202 347 L HN 0.427 nan 8.230 nan 0.000 0.473 348 S N 4.994 120.807 115.700 0.188 0.000 2.579 348 S HA 0.300 4.769 4.470 -0.001 0.000 0.275 348 S C -1.656 173.024 174.600 0.132 0.000 1.345 348 S CA -0.760 57.478 58.200 0.064 0.000 1.031 348 S CB 0.471 63.587 63.200 -0.139 0.000 0.892 348 S HN 0.624 nan 8.310 nan 0.000 0.529 349 P HA -0.160 nan 4.420 nan 0.000 0.216 349 P C 1.665 179.048 177.300 0.138 0.000 1.157 349 P CA 1.879 65.052 63.100 0.121 0.000 0.880 349 P CB -0.254 31.495 31.700 0.081 0.000 0.791 350 S N -2.451 113.332 115.700 0.137 0.000 2.584 350 S HA -0.057 4.412 4.470 -0.001 0.000 0.240 350 S C 1.437 176.251 174.600 0.356 0.000 0.975 350 S CA 0.737 59.046 58.200 0.183 0.000 0.949 350 S CB -1.607 61.707 63.200 0.190 0.000 0.761 350 S HN 0.176 nan 8.310 nan 0.000 0.536 351 F N 0.605 120.566 119.950 0.019 0.000 2.704 351 F HA 0.225 4.752 4.527 -0.001 0.000 0.304 351 F C 2.135 177.815 175.800 -0.199 0.000 1.094 351 F CA -0.745 57.240 58.000 -0.024 0.000 1.275 351 F CB 0.273 39.479 39.000 0.343 0.000 1.073 351 F HN 0.146 nan 8.300 nan 0.000 0.586 352 Q N 1.097 120.977 119.800 0.134 0.000 2.291 352 Q HA -0.183 4.157 4.340 -0.001 0.000 0.206 352 Q C 2.041 178.038 176.000 -0.005 0.000 0.976 352 Q CA 1.005 56.931 55.803 0.204 0.000 0.875 352 Q CB -0.573 28.292 28.738 0.211 0.000 0.927 352 Q HN 0.587 nan 8.270 nan 0.000 0.450 353 R N -0.808 119.516 120.500 -0.293 0.000 2.193 353 R HA -0.119 4.220 4.340 -0.001 0.000 0.229 353 R C 1.278 177.244 176.300 -0.557 0.000 1.110 353 R CA 1.172 57.023 56.100 -0.416 0.000 0.988 353 R CB -0.577 29.399 30.300 -0.540 0.000 0.871 353 R HN 0.283 nan 8.270 nan 0.000 0.458 354 Y N -0.385 119.519 120.300 -0.660 0.000 2.516 354 Y HA 0.039 4.588 4.550 -0.001 0.000 0.291 354 Y C 0.422 175.800 175.900 -0.871 0.000 1.131 354 Y CA -0.697 56.740 58.100 -1.104 0.000 1.281 354 Y CB 0.003 37.081 38.460 -2.304 0.000 1.013 354 Y HN 0.014 nan 8.280 nan 0.000 0.554 355 W N 2.125 123.233 121.300 -0.319 0.000 2.158 355 W HA 0.051 4.711 4.660 -0.001 0.000 0.339 355 W C 0.404 176.884 176.519 -0.065 0.000 1.294 355 W CA -0.582 56.712 57.345 -0.085 0.000 1.231 355 W CB 0.229 29.642 29.460 -0.078 0.000 1.143 355 W HN -0.097 nan 8.180 nan 0.000 0.571 356 N N 1.090 119.955 118.700 0.275 0.000 2.444 356 N HA 0.045 4.784 4.740 -0.001 0.000 0.255 356 N C -0.268 175.317 175.510 0.125 0.000 1.255 356 N CA -0.063 53.081 53.050 0.157 0.000 0.933 356 N CB 0.569 39.152 38.487 0.161 0.000 1.143 356 N HN 0.268 nan 8.380 nan 0.000 0.453 357 S N 0.113 115.856 115.700 0.071 0.000 2.593 357 S HA 0.220 4.689 4.470 -0.001 0.000 0.300 357 S C 1.444 176.063 174.600 0.032 0.000 1.267 357 S CA 0.692 58.917 58.200 0.041 0.000 1.065 357 S CB 0.087 63.302 63.200 0.026 0.000 0.807 357 S HN 0.798 nan 8.310 nan 0.000 0.499 358 G N 2.623 111.426 108.800 0.005 0.000 2.268 358 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.240 358 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.240 358 G C -0.119 174.746 174.900 -0.058 0.000 1.010 358 G CA 0.097 45.186 45.100 -0.019 0.000 0.618 358 G HN 0.604 nan 8.290 nan 0.000 0.516 359 E N 2.017 122.190 120.200 -0.045 0.000 2.331 359 E HA 0.583 4.932 4.350 -0.001 0.000 0.272 359 E C -1.823 174.477 176.600 -0.500 0.000 1.036 359 E CA -1.446 54.855 56.400 -0.165 0.000 0.864 359 E CB 1.330 31.099 29.700 0.115 0.000 1.035 359 E HN 0.321 nan 8.360 nan 0.000 0.408 360 P HA 0.355 nan 4.420 nan 0.000 0.306 360 P C -1.273 175.847 177.300 -0.300 0.000 1.309 360 P CA -0.744 61.886 63.100 -0.784 0.000 0.759 360 P CB 0.786 31.793 31.700 -1.156 0.000 1.314 361 N N -0.992 117.629 118.700 -0.130 0.000 2.238 361 N HA 0.294 5.034 4.740 -0.001 0.000 0.302 361 N C 0.083 175.589 175.510 -0.007 0.000 1.072 361 N CA -0.566 52.452 53.050 -0.053 0.000 0.792 361 N CB 0.667 39.138 38.487 -0.027 0.000 1.425 361 N HN 0.160 nan 8.380 nan 0.000 0.478 362 N N -0.454 118.235 118.700 -0.019 0.000 2.270 362 N HA -0.025 4.715 4.740 -0.001 0.000 0.181 362 N C 0.044 175.541 175.510 -0.022 0.000 1.016 362 N CA 0.728 53.767 53.050 -0.019 0.000 0.870 362 N CB 0.239 38.712 38.487 -0.024 0.000 0.979 362 N HN 0.390 nan 8.380 nan 0.000 0.431 363 S N -2.575 113.115 115.700 -0.016 0.000 2.726 363 S HA 0.598 5.068 4.470 -0.001 0.000 0.308 363 S C 0.740 175.336 174.600 -0.007 0.000 1.115 363 S CA -0.139 58.051 58.200 -0.016 0.000 0.965 363 S CB 1.228 64.419 63.200 -0.015 0.000 1.145 363 S HN 0.408 nan 8.310 nan 0.000 0.532 364 G N 1.501 110.298 108.800 -0.007 0.000 2.195 364 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.224 364 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.224 364 G C 0.151 175.053 174.900 0.004 0.000 0.990 364 G CA 0.104 45.205 45.100 0.002 0.000 0.639 364 G HN 1.000 nan 8.290 nan 0.000 0.514 365 N N 0.465 119.160 118.700 -0.009 0.000 2.758 365 N HA -0.137 4.603 4.740 -0.001 0.000 0.248 365 N C -0.337 175.171 175.510 -0.003 0.000 1.076 365 N CA 1.740 54.779 53.050 -0.017 0.000 0.696 365 N CB -0.990 37.490 38.487 -0.011 0.000 0.979 365 N HN 0.873 nan 8.380 nan 0.000 0.550 366 E N 0.391 120.601 120.200 0.016 0.000 2.121 366 E HA 0.189 4.538 4.350 -0.001 0.000 0.255 366 E C -0.274 176.370 176.600 0.073 0.000 0.906 366 E CA -0.421 56.019 56.400 0.067 0.000 0.745 366 E CB 0.680 30.442 29.700 0.104 0.000 1.155 366 E HN 0.124 nan 8.360 nan 0.000 0.424 367 D N 1.589 121.957 120.400 -0.053 0.000 2.501 367 D HA 0.101 4.740 4.640 -0.001 0.000 0.224 367 D C -0.314 175.777 176.300 -0.349 0.000 1.202 367 D CA -0.000 53.835 54.000 -0.274 0.000 0.829 367 D CB 0.427 40.984 40.800 -0.406 0.000 1.023 367 D HN 0.232 nan 8.370 nan 0.000 0.499 368 c N 1.548 120.092 118.600 -0.093 0.000 2.369 368 c HA 0.739 5.308 4.570 -0.001 0.000 0.322 368 c C 0.595 174.848 174.090 0.272 0.000 1.258 368 c CA -0.932 55.209 56.329 -0.313 0.000 1.487 368 c CB 1.016 42.918 42.510 -1.013 0.000 2.165 368 c HN 0.332 nan 8.230 nan 0.000 0.483 369 A N 3.293 126.277 122.820 0.273 0.000 2.354 369 A HA 0.662 4.982 4.320 -0.001 0.000 0.269 369 A C -0.055 177.650 177.584 0.202 0.000 1.109 369 A CA -0.154 51.955 52.037 0.119 0.000 0.800 369 A CB 0.363 19.163 19.000 -0.334 0.000 1.045 369 A HN 0.931 nan 8.150 nan 0.000 0.489 370 E N 1.100 121.341 120.200 0.067 0.000 2.393 370 E HA 0.607 4.956 4.350 -0.001 0.000 0.273 370 E C -1.713 174.820 176.600 -0.111 0.000 0.918 370 E CA -0.754 55.679 56.400 0.056 0.000 0.773 370 E CB 1.065 30.793 29.700 0.046 0.000 1.275 370 E HN 0.369 nan 8.360 nan 0.000 0.451 371 F N 1.308 121.274 119.950 0.025 0.000 2.424 371 F HA 0.316 4.843 4.527 -0.001 0.000 0.356 371 F C 0.499 176.372 175.800 0.122 0.000 1.110 371 F CA -0.053 57.978 58.000 0.052 0.000 1.161 371 F CB 1.706 40.695 39.000 -0.018 0.000 1.115 371 F HN 0.339 nan 8.300 nan 0.000 0.507 372 S N 3.175 119.075 115.700 0.335 0.000 2.789 372 S HA 0.624 5.094 4.470 -0.001 0.000 0.286 372 S C 0.203 174.929 174.600 0.210 0.000 1.153 372 S CA 0.165 58.588 58.200 0.371 0.000 1.084 372 S CB 0.253 63.714 63.200 0.435 0.000 1.036 372 S HN 1.215 nan 8.310 nan 0.000 0.484 373 G N 4.001 112.814 108.800 0.022 0.000 2.523 373 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.271 373 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.271 373 G C 0.930 175.835 174.900 0.008 0.000 1.146 373 G CA 0.674 45.770 45.100 -0.006 0.000 0.961 373 G HN 1.789 nan 8.290 nan 0.000 0.549 374 S N 0.531 116.252 115.700 0.034 0.000 2.556 374 S HA 0.580 5.050 4.470 -0.001 0.000 0.216 374 S C 1.043 175.687 174.600 0.073 0.000 0.970 374 S CA 1.046 59.263 58.200 0.027 0.000 0.912 374 S CB 0.581 63.783 63.200 0.003 0.000 0.790 374 S HN 2.127 nan 8.310 nan 0.000 0.504 375 G N -0.121 108.757 108.800 0.130 0.000 3.021 375 G HA2 0.531 4.490 3.960 -0.001 0.000 0.290 375 G HA3 0.531 4.490 3.960 -0.001 0.000 0.290 375 G C -1.724 173.374 174.900 0.330 0.000 1.291 375 G CA -1.002 44.184 45.100 0.143 0.000 0.834 375 G HN 0.234 nan 8.290 nan 0.000 0.564 376 W N 0.086 121.367 121.300 -0.033 0.000 2.449 376 W HA 0.705 5.364 4.660 -0.001 0.000 0.331 376 W C -0.224 176.366 176.519 0.119 0.000 1.119 376 W CA -1.157 56.102 57.345 -0.143 0.000 1.240 376 W CB 1.179 30.265 29.460 -0.622 0.000 1.251 376 W HN 0.331 nan 8.180 nan 0.000 0.576 377 N N 1.241 120.159 118.700 0.363 0.000 2.262 377 N HA 0.232 4.971 4.740 -0.001 0.000 0.295 377 N C -1.401 174.333 175.510 0.372 0.000 1.161 377 N CA -0.509 52.753 53.050 0.353 0.000 0.767 377 N CB 1.804 40.430 38.487 0.231 0.000 1.499 377 N HN 0.315 nan 8.380 nan 0.000 0.476 378 D N 0.334 120.920 120.400 0.310 0.000 2.181 378 D HA 0.416 5.055 4.640 -0.001 0.000 0.248 378 D C -0.723 175.727 176.300 0.249 0.000 1.020 378 D CA -0.277 53.903 54.000 0.300 0.000 0.891 378 D CB 1.362 42.280 40.800 0.198 0.000 1.187 378 D HN 0.287 nan 8.370 nan 0.000 0.443 379 N N 0.409 119.290 118.700 0.302 0.000 2.732 379 N HA 0.247 4.986 4.740 -0.001 0.000 0.259 379 N C -1.157 174.509 175.510 0.260 0.000 1.402 379 N CA -0.644 52.557 53.050 0.252 0.000 0.829 379 N CB 2.267 40.899 38.487 0.242 0.000 1.495 379 N HN 0.283 nan 8.380 nan 0.000 0.511 380 R N 0.657 121.280 120.500 0.203 0.000 2.484 380 R HA 0.117 4.456 4.340 -0.001 0.000 0.293 380 R C 0.872 177.319 176.300 0.246 0.000 1.023 380 R CA -0.057 56.139 56.100 0.160 0.000 1.037 380 R CB 0.013 30.386 30.300 0.121 0.000 0.951 380 R HN 0.568 nan 8.270 nan 0.000 0.418 381 c N 1.729 120.374 118.600 0.076 0.000 2.422 381 c HA -0.078 4.492 4.570 -0.001 0.000 0.286 381 c C 1.770 175.944 174.090 0.141 0.000 1.412 381 c CA 0.650 56.950 56.329 -0.048 0.000 1.786 381 c CB -0.918 41.468 42.510 -0.206 0.000 1.835 381 c HN 0.845 nan 8.230 nan 0.000 0.533 382 D N 0.280 120.794 120.400 0.190 0.000 2.349 382 D HA 0.003 4.643 4.640 -0.001 0.000 0.215 382 D C 0.713 177.159 176.300 0.244 0.000 1.016 382 D CA 0.347 54.464 54.000 0.195 0.000 0.870 382 D CB -0.202 40.675 40.800 0.129 0.000 0.917 382 D HN 0.269 nan 8.370 nan 0.000 0.524 383 V N 1.433 121.544 119.914 0.328 0.000 2.963 383 V HA -0.024 4.095 4.120 -0.001 0.000 0.306 383 V C -0.024 176.289 176.094 0.364 0.000 1.077 383 V CA 0.216 62.684 62.300 0.281 0.000 1.124 383 V CB 1.027 32.979 31.823 0.216 0.000 0.987 383 V HN 0.001 nan 8.190 nan 0.000 0.487 384 D N 3.472 123.980 120.400 0.180 0.000 2.280 384 D HA 0.427 5.066 4.640 -0.001 0.000 0.243 384 D C -0.270 176.022 176.300 -0.015 0.000 1.129 384 D CA 0.079 54.170 54.000 0.153 0.000 0.848 384 D CB 0.493 41.337 40.800 0.074 0.000 1.107 384 D HN 0.462 nan 8.370 nan 0.000 0.471 385 N N 1.040 119.713 118.700 -0.045 0.000 2.525 385 N HA 0.315 5.054 4.740 -0.001 0.000 0.270 385 N C -1.064 174.406 175.510 -0.068 0.000 1.321 385 N CA -0.627 52.249 53.050 -0.290 0.000 0.797 385 N CB 0.756 38.623 38.487 -1.034 0.000 1.529 385 N HN 0.217 nan 8.380 nan 0.000 0.491 386 Y N -0.203 120.112 120.300 0.025 0.000 2.281 386 Y HA 0.351 4.901 4.550 -0.001 0.000 0.337 386 Y C 0.408 176.449 175.900 0.234 0.000 1.304 386 Y CA 0.134 58.258 58.100 0.039 0.000 1.465 386 Y CB 0.564 38.934 38.460 -0.150 0.000 1.350 386 Y HN 0.551 nan 8.280 nan 0.000 0.575 387 W N -0.307 121.127 121.300 0.223 0.000 3.062 387 W HA 0.802 5.462 4.660 -0.001 0.000 0.336 387 W C -2.459 174.140 176.519 0.134 0.000 1.224 387 W CA -1.410 56.083 57.345 0.246 0.000 1.159 387 W CB 0.566 30.196 29.460 0.283 0.000 1.454 387 W HN 0.203 nan 8.180 nan 0.000 0.569 388 I N 3.018 123.800 120.570 0.353 0.000 2.418 388 I HA 0.373 4.542 4.170 -0.001 0.000 0.287 388 I C -0.543 175.774 176.117 0.333 0.000 1.008 388 I CA -0.630 60.777 61.300 0.179 0.000 1.104 388 I CB 1.291 39.391 38.000 0.165 0.000 1.264 388 I HN 0.475 nan 8.210 nan 0.000 0.438 389 c N 5.017 123.776 118.600 0.265 0.000 2.364 389 c HA 0.590 5.160 4.570 -0.001 0.000 0.356 389 c C 0.167 174.375 174.090 0.196 0.000 1.201 389 c CA -0.588 55.910 56.329 0.281 0.000 2.227 389 c CB 1.288 43.984 42.510 0.311 0.000 2.387 389 c HN 0.718 nan 8.230 nan 0.000 0.546 390 K N 1.983 122.497 120.400 0.190 0.000 2.468 390 K HA 0.636 4.956 4.320 -0.001 0.000 0.252 390 K C -1.376 175.278 176.600 0.090 0.000 0.932 390 K CA -0.388 55.898 56.287 -0.003 0.000 0.794 390 K CB 1.323 33.741 32.500 -0.135 0.000 1.241 390 K HN 0.929 nan 8.250 nan 0.000 0.428 391 K N 2.194 122.622 120.400 0.046 0.000 2.568 391 K HA 0.466 4.785 4.320 -0.001 0.000 0.273 391 K C -3.109 173.481 176.600 -0.017 0.000 0.951 391 K CA -1.942 54.363 56.287 0.031 0.000 0.854 391 K CB 1.708 34.232 32.500 0.040 0.000 1.424 391 K HN 0.201 nan 8.250 nan 0.000 0.427 392 P HA -0.035 nan 4.420 nan 0.000 0.265 392 P C -0.855 176.467 177.300 0.035 0.000 1.187 392 P CA 0.053 63.159 63.100 0.011 0.000 0.766 392 P CB 0.640 32.347 31.700 0.011 0.000 0.820 393 A N 2.624 125.509 122.820 0.107 0.000 2.340 393 A HA 0.616 4.935 4.320 -0.001 0.000 0.268 393 A C 0.245 177.892 177.584 0.105 0.000 1.100 393 A CA -0.024 52.117 52.037 0.174 0.000 0.803 393 A CB 0.122 19.370 19.000 0.414 0.000 1.043 393 A HN 0.567 nan 8.150 nan 0.000 0.488 394 A N 0.178 123.046 122.820 0.079 0.000 2.261 394 A HA 0.517 4.836 4.320 -0.001 0.000 0.323 394 A C 0.731 178.333 177.584 0.029 0.000 1.107 394 A CA -0.170 51.883 52.037 0.028 0.000 0.883 394 A CB 0.354 19.340 19.000 -0.024 0.000 1.251 394 A HN 1.017 nan 8.150 nan 0.000 0.502 395 c N -1.338 117.229 118.600 -0.054 0.000 2.780 395 c HA 0.511 5.080 4.570 -0.001 0.000 0.267 395 c C 0.932 174.777 174.090 -0.408 0.000 1.266 395 c CA 0.690 56.961 56.329 -0.098 0.000 1.709 395 c CB -2.057 40.422 42.510 -0.051 0.000 1.975 395 c HN 0.692 nan 8.230 nan 0.000 0.582 396 F N 0.000 119.664 119.950 -0.476 0.000 2.286 396 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 396 F CA 0.000 57.621 58.000 -0.631 0.000 1.383 396 F CB 0.000 38.833 39.000 -0.279 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574