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 1oqx_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLSP 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 236 G C 0.000 174.883 174.900 -0.027 0.000 0.946 236 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 237 G N 1.513 110.294 108.800 -0.032 0.000 2.322 237 G HA2 0.597 4.557 3.960 -0.001 0.000 0.289 237 G HA3 0.597 4.557 3.960 -0.001 0.000 0.289 237 G C -3.045 171.822 174.900 -0.055 0.000 1.687 237 G CA -0.330 44.742 45.100 -0.047 0.000 0.944 237 G HN 0.705 nan 8.290 nan 0.000 0.718 238 P HA 0.240 nan 4.420 nan 0.000 0.268 238 P C 0.036 177.269 177.300 -0.110 0.000 1.189 238 P CA 0.311 63.367 63.100 -0.073 0.000 0.771 238 P CB 0.746 32.392 31.700 -0.090 0.000 0.822 239 S N 0.350 115.974 115.700 -0.126 0.000 2.537 239 S HA 0.547 5.016 4.470 -0.001 0.000 0.301 239 S C -0.266 174.072 174.600 -0.436 0.000 1.092 239 S CA -0.647 57.394 58.200 -0.265 0.000 1.048 239 S CB 1.357 64.435 63.200 -0.203 0.000 1.053 239 S HN 0.216 nan 8.310 nan 0.000 0.501 240 V N 2.942 122.453 119.914 -0.671 0.000 2.735 240 V HA 0.631 4.751 4.120 -0.001 0.000 0.310 240 V C -1.576 173.914 176.094 -1.006 0.000 1.061 240 V CA -0.632 61.284 62.300 -0.640 0.000 0.913 240 V CB 1.440 33.061 31.823 -0.337 0.000 1.005 240 V HN 0.795 nan 8.190 nan 0.000 0.428 241 F N 3.799 123.648 119.950 -0.168 0.000 2.557 241 F HA 0.575 5.102 4.527 -0.001 0.000 0.316 241 F C -0.300 175.132 175.800 -0.614 0.000 1.141 241 F CA -0.621 57.139 58.000 -0.400 0.000 0.922 241 F CB 1.675 40.390 39.000 -0.475 0.000 1.194 241 F HN 0.172 nan 8.300 nan 0.000 0.443 242 L N 4.160 125.166 121.223 -0.362 0.000 2.282 242 L HA 0.547 4.886 4.340 -0.001 0.000 0.288 242 L C -1.343 175.344 176.870 -0.305 0.000 1.033 242 L CA -0.565 54.136 54.840 -0.232 0.000 0.807 242 L CB 1.005 43.058 42.059 -0.011 0.000 1.209 242 L HN 0.450 nan 8.230 nan 0.000 0.423 243 F N 4.954 124.999 119.950 0.159 0.000 2.482 243 F HA 0.529 5.056 4.527 -0.000 0.000 0.331 243 F C -1.843 173.965 175.800 0.013 0.000 1.115 243 F CA -2.599 55.449 58.000 0.081 0.000 0.955 243 F CB 1.058 40.083 39.000 0.042 0.000 1.136 243 F HN 0.313 nan 8.300 nan 0.000 0.452 244 P HA 0.237 nan 4.420 nan 0.000 0.275 244 P C -2.675 174.407 177.300 -0.363 0.000 1.266 244 P CA -1.265 61.735 63.100 -0.167 0.000 0.793 244 P CB 0.147 31.814 31.700 -0.055 0.000 1.074 245 P HA 0.234 nan 4.420 nan 0.000 0.279 245 P C -0.448 176.576 177.300 -0.460 0.000 1.276 245 P CA -0.378 62.370 63.100 -0.586 0.000 0.801 245 P CB 0.476 31.718 31.700 -0.764 0.000 1.127 246 K N 1.150 121.349 120.400 -0.334 0.000 2.298 246 K HA 0.160 4.480 4.320 -0.001 0.000 0.280 246 K C -1.774 174.676 176.600 -0.249 0.000 1.032 246 K CA -1.468 54.673 56.287 -0.243 0.000 0.958 246 K CB -0.171 32.223 32.500 -0.178 0.000 0.978 246 K HN 0.228 nan 8.250 nan 0.000 0.472 247 P HA -0.251 nan 4.420 nan 0.000 0.216 247 P C 1.161 178.367 177.300 -0.157 0.000 1.167 247 P CA 1.652 64.646 63.100 -0.177 0.000 0.914 247 P CB 0.222 31.837 31.700 -0.142 0.000 0.793 248 K N -0.840 119.490 120.400 -0.117 0.000 2.211 248 K HA -0.173 4.147 4.320 -0.001 0.000 0.204 248 K C 1.381 177.940 176.600 -0.068 0.000 1.047 248 K CA 1.560 57.803 56.287 -0.074 0.000 0.935 248 K CB -0.349 32.123 32.500 -0.048 0.000 0.728 248 K HN 0.058 nan 8.250 nan 0.000 0.452 249 D N -0.763 119.562 120.400 -0.124 0.000 2.234 249 D HA -0.095 4.545 4.640 -0.001 0.000 0.205 249 D C 1.778 177.980 176.300 -0.163 0.000 0.962 249 D CA 1.560 55.475 54.000 -0.142 0.000 0.855 249 D CB -0.006 40.663 40.800 -0.219 0.000 0.951 249 D HN 0.431 nan 8.370 nan 0.000 0.500 250 T N -1.863 112.584 114.554 -0.177 0.000 3.054 250 T HA 0.097 4.447 4.350 -0.001 0.000 0.259 250 T C 2.171 176.953 174.700 0.138 0.000 1.092 250 T CA 0.192 62.231 62.100 -0.101 0.000 1.121 250 T CB -0.189 68.570 68.868 -0.182 0.000 0.912 250 T HN 0.070 nan 8.240 nan 0.000 0.489 251 L N -0.887 120.350 121.223 0.023 0.000 2.168 251 L HA 0.410 4.750 4.340 -0.001 0.000 0.203 251 L C 1.110 178.085 176.870 0.175 0.000 1.078 251 L CA 0.264 55.099 54.840 -0.009 0.000 0.780 251 L CB -0.329 41.623 42.059 -0.177 0.000 0.939 251 L HN 0.227 nan 8.230 nan 0.000 0.451 252 M N 0.216 119.888 119.600 0.121 0.000 2.146 252 M HA 0.064 4.544 4.480 -0.001 0.000 0.352 252 M C 0.875 177.211 176.300 0.061 0.000 1.343 252 M CA -0.010 55.339 55.300 0.081 0.000 1.115 252 M CB 1.363 33.990 32.600 0.045 0.000 1.657 252 M HN -0.054 nan 8.290 nan 0.000 0.471 253 I N 1.877 122.403 120.570 -0.074 0.000 2.700 253 I HA -0.182 3.988 4.170 -0.001 0.000 0.261 253 I C 1.679 177.751 176.117 -0.075 0.000 1.219 253 I CA 1.454 62.604 61.300 -0.250 0.000 1.463 253 I CB -0.288 37.578 38.000 -0.222 0.000 1.092 253 I HN 0.803 nan 8.210 nan 0.000 0.452 254 S N 0.873 116.568 115.700 -0.008 0.000 2.343 254 S HA -0.068 4.402 4.470 -0.001 0.000 0.219 254 S C 1.318 175.949 174.600 0.052 0.000 1.033 254 S CA 0.630 58.836 58.200 0.010 0.000 1.014 254 S CB -0.466 62.731 63.200 -0.004 0.000 0.915 254 S HN 0.375 nan 8.310 nan 0.000 0.435 255 R N 1.459 122.007 120.500 0.081 0.000 2.840 255 R HA 0.309 4.649 4.340 -0.001 0.000 0.282 255 R C -0.440 175.906 176.300 0.077 0.000 1.133 255 R CA 0.505 56.638 56.100 0.055 0.000 1.208 255 R CB -0.431 29.875 30.300 0.011 0.000 1.160 255 R HN 0.174 nan 8.270 nan 0.000 0.576 256 T N 3.011 117.534 114.554 -0.052 0.000 2.930 256 T HA 0.277 4.626 4.350 -0.001 0.000 0.313 256 T C -2.444 172.110 174.700 -0.244 0.000 1.019 256 T CA -1.234 60.786 62.100 -0.134 0.000 1.004 256 T CB 1.843 70.658 68.868 -0.087 0.000 0.987 256 T HN 0.402 nan 8.240 nan 0.000 0.456 257 P HA 0.308 nan 4.420 nan 0.000 0.280 257 P C -0.777 176.298 177.300 -0.374 0.000 1.244 257 P CA -0.351 62.494 63.100 -0.426 0.000 0.784 257 P CB 0.885 32.245 31.700 -0.566 0.000 0.913 258 E N 1.341 121.324 120.200 -0.361 0.000 2.331 258 E HA 0.460 4.810 4.350 -0.001 0.000 0.275 258 E C -1.347 175.054 176.600 -0.332 0.000 0.895 258 E CA -1.225 54.975 56.400 -0.334 0.000 0.753 258 E CB 1.617 31.167 29.700 -0.250 0.000 1.216 258 E HN 0.027 nan 8.360 nan 0.000 0.434 259 V N 2.050 121.758 119.914 -0.344 0.000 2.481 259 V HA 0.352 4.472 4.120 -0.001 0.000 0.286 259 V C -0.185 175.906 176.094 -0.005 0.000 1.042 259 V CA -0.244 61.944 62.300 -0.187 0.000 0.928 259 V CB 1.591 33.307 31.823 -0.178 0.000 0.986 259 V HN 0.784 nan 8.190 nan 0.000 0.462 260 T N 3.532 118.193 114.554 0.178 0.000 2.792 260 T HA 0.282 4.632 4.350 -0.001 0.000 0.280 260 T C -0.554 174.367 174.700 0.369 0.000 0.990 260 T CA -0.267 62.001 62.100 0.280 0.000 0.960 260 T CB 1.099 70.129 68.868 0.271 0.000 0.939 260 T HN 0.725 nan 8.240 nan 0.000 0.439 261 c N 4.842 123.682 118.600 0.400 0.000 2.264 261 c HA 0.695 5.265 4.570 -0.001 0.000 0.324 261 c C -0.069 174.180 174.090 0.265 0.000 1.267 261 c CA -0.303 56.177 56.329 0.251 0.000 1.618 261 c CB -1.143 41.452 42.510 0.141 0.000 2.278 261 c HN 0.740 nan 8.230 nan 0.000 0.499 262 V N 7.132 127.185 119.914 0.232 0.000 2.417 262 V HA 0.534 4.654 4.120 -0.001 0.000 0.291 262 V C -0.287 175.936 176.094 0.215 0.000 1.024 262 V CA -0.354 62.123 62.300 0.295 0.000 0.861 262 V CB 1.748 33.836 31.823 0.442 0.000 0.985 262 V HN 0.678 nan 8.190 nan 0.000 0.436 263 V N 5.514 125.560 119.914 0.220 0.000 2.409 263 V HA 0.664 4.784 4.120 -0.001 0.000 0.291 263 V C -0.109 176.060 176.094 0.125 0.000 1.020 263 V CA -0.683 61.677 62.300 0.100 0.000 0.848 263 V CB 1.477 33.319 31.823 0.033 0.000 0.990 263 V HN 0.700 nan 8.190 nan 0.000 0.430 264 V N 0.278 120.249 119.914 0.096 0.000 2.994 264 V HA 0.783 4.903 4.120 -0.001 0.000 0.318 264 V C 0.125 176.262 176.094 0.071 0.000 1.085 264 V CA -0.775 61.602 62.300 0.128 0.000 0.998 264 V CB 1.570 33.514 31.823 0.201 0.000 1.063 264 V HN 0.775 nan 8.190 nan 0.000 0.447 265 D N -0.634 119.816 120.400 0.082 0.000 2.947 265 D HA -0.125 4.514 4.640 -0.001 0.000 0.224 265 D C -0.183 176.130 176.300 0.021 0.000 1.132 265 D CA 0.811 54.839 54.000 0.047 0.000 0.801 265 D CB -1.227 39.587 40.800 0.022 0.000 1.097 265 D HN 0.592 nan 8.370 nan 0.000 0.431 266 V N 0.794 120.737 119.914 0.049 0.000 2.583 266 V HA 0.364 4.483 4.120 -0.001 0.000 0.287 266 V C 1.042 177.086 176.094 -0.084 0.000 1.051 266 V CA -0.324 61.957 62.300 -0.031 0.000 1.010 266 V CB 1.762 33.566 31.823 -0.033 0.000 0.988 266 V HN 0.301 nan 8.190 nan 0.000 0.478 267 S N 3.240 118.859 115.700 -0.135 0.000 2.586 267 S HA 0.327 4.797 4.470 -0.001 0.000 0.274 267 S C 0.875 175.367 174.600 -0.181 0.000 1.281 267 S CA -0.593 57.536 58.200 -0.118 0.000 1.035 267 S CB 1.068 64.233 63.200 -0.059 0.000 0.962 267 S HN 0.707 nan 8.310 nan 0.000 0.512 268 H N 2.369 121.379 119.070 -0.100 0.000 2.290 268 H HA -0.100 4.456 4.556 -0.001 0.000 0.298 268 H C 1.837 177.097 175.328 -0.113 0.000 1.087 268 H CA 2.422 58.411 56.048 -0.098 0.000 1.291 268 H CB -0.259 29.531 29.762 0.047 0.000 1.369 268 H HN 0.877 nan 8.280 nan 0.000 0.492 269 E N -0.427 119.817 120.200 0.074 0.000 2.358 269 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 269 E C 0.198 176.781 176.600 -0.028 0.000 1.010 269 E CA 0.702 57.108 56.400 0.010 0.000 0.856 269 E CB 0.325 30.034 29.700 0.014 0.000 0.795 269 E HN 0.132 nan 8.360 nan 0.000 0.504 270 D N 0.512 120.881 120.400 -0.052 0.000 2.795 270 D HA 0.129 4.768 4.640 -0.001 0.000 0.335 270 D C -1.988 174.236 176.300 -0.126 0.000 1.262 270 D CA -1.766 52.190 54.000 -0.073 0.000 0.885 270 D CB 1.027 41.791 40.800 -0.060 0.000 1.047 270 D HN 0.041 nan 8.370 nan 0.000 0.500 271 P HA 0.117 nan 4.420 nan 0.000 0.262 271 P C 0.199 177.397 177.300 -0.169 0.000 1.304 271 P CA 0.037 62.985 63.100 -0.254 0.000 0.859 271 P CB 0.541 32.032 31.700 -0.349 0.000 1.310 272 E N 0.416 120.549 120.200 -0.111 0.000 2.223 272 E HA 0.317 4.666 4.350 -0.001 0.000 0.282 272 E C -0.878 175.663 176.600 -0.099 0.000 1.046 272 E CA -0.410 55.943 56.400 -0.078 0.000 0.857 272 E CB 0.661 30.328 29.700 -0.056 0.000 1.055 272 E HN -0.163 nan 8.360 nan 0.000 0.409 273 V N 5.549 125.408 119.914 -0.091 0.000 2.448 273 V HA 0.352 4.472 4.120 -0.001 0.000 0.295 273 V C -0.184 175.789 176.094 -0.201 0.000 1.025 273 V CA -0.795 61.389 62.300 -0.194 0.000 0.859 273 V CB 1.633 33.320 31.823 -0.228 0.000 0.988 273 V HN 0.563 nan 8.190 nan 0.000 0.431 274 K N 3.901 124.133 120.400 -0.279 0.000 2.323 274 K HA 0.630 4.950 4.320 -0.001 0.000 0.259 274 K C -1.636 174.795 176.600 -0.283 0.000 0.947 274 K CA -0.473 55.719 56.287 -0.158 0.000 0.819 274 K CB 1.432 33.891 32.500 -0.068 0.000 1.109 274 K HN 0.481 nan 8.250 nan 0.000 0.429 275 F N 1.731 121.667 119.950 -0.023 0.000 2.432 275 F HA 0.390 4.917 4.527 -0.000 0.000 0.329 275 F C 0.058 175.797 175.800 -0.101 0.000 1.076 275 F CA -0.677 57.263 58.000 -0.100 0.000 1.018 275 F CB 1.575 40.542 39.000 -0.054 0.000 1.201 275 F HN 0.471 nan 8.300 nan 0.000 0.489 276 N N 1.207 119.880 118.700 -0.046 0.000 2.454 276 N HA 0.323 5.063 4.740 -0.001 0.000 0.291 276 N C -1.962 173.331 175.510 -0.361 0.000 1.079 276 N CA -0.564 52.394 53.050 -0.153 0.000 0.893 276 N CB 1.300 39.752 38.487 -0.058 0.000 1.512 276 N HN 0.473 nan 8.380 nan 0.000 0.497 277 W N 2.207 123.259 121.300 -0.414 0.000 2.551 277 W HA 0.528 5.188 4.660 -0.000 0.000 0.330 277 W C -0.805 175.369 176.519 -0.574 0.000 1.063 277 W CA -0.381 56.784 57.345 -0.300 0.000 1.222 277 W CB 0.975 30.353 29.460 -0.137 0.000 1.349 277 W HN 0.369 nan 8.180 nan 0.000 0.536 278 Y N 1.397 121.868 120.300 0.285 0.000 2.421 278 Y HA 0.522 5.072 4.550 -0.001 0.000 0.339 278 Y C -0.508 175.432 175.900 0.068 0.000 0.996 278 Y CA -1.454 56.717 58.100 0.119 0.000 1.046 278 Y CB 1.459 39.946 38.460 0.045 0.000 1.226 278 Y HN -0.054 nan 8.280 nan 0.000 0.445 279 V N 3.316 123.296 119.914 0.111 0.000 2.293 279 V HA 0.248 4.368 4.120 -0.001 0.000 0.275 279 V C -0.428 175.610 176.094 -0.093 0.000 1.021 279 V CA -0.824 61.399 62.300 -0.129 0.000 0.815 279 V CB 0.830 32.557 31.823 -0.160 0.000 1.025 279 V HN 0.938 nan 8.190 nan 0.000 0.448 280 D N 4.405 124.732 120.400 -0.122 0.000 2.800 280 D HA -0.191 4.448 4.640 -0.001 0.000 0.232 280 D C 1.248 177.531 176.300 -0.029 0.000 1.137 280 D CA 1.925 55.877 54.000 -0.080 0.000 0.718 280 D CB -1.027 39.723 40.800 -0.083 0.000 1.084 280 D HN 1.217 nan 8.370 nan 0.000 0.432 281 G N -1.838 106.963 108.800 0.001 0.000 2.956 281 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.210 281 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.210 281 G C 0.419 175.392 174.900 0.121 0.000 1.316 281 G CA 0.545 45.647 45.100 0.003 0.000 0.819 281 G HN 1.285 nan 8.290 nan 0.000 0.544 282 V N 1.225 121.205 119.914 0.110 0.000 2.599 282 V HA 0.573 4.693 4.120 -0.001 0.000 0.300 282 V C 0.447 176.653 176.094 0.186 0.000 1.034 282 V CA 0.552 62.935 62.300 0.137 0.000 1.115 282 V CB 1.208 33.072 31.823 0.068 0.000 0.934 282 V HN 0.814 nan 8.190 nan 0.000 0.485 283 E N 4.086 124.384 120.200 0.164 0.000 2.373 283 E HA 0.576 4.926 4.350 -0.001 0.000 0.263 283 E C -0.346 176.090 176.600 -0.275 0.000 1.073 283 E CA -0.483 55.825 56.400 -0.154 0.000 0.894 283 E CB 1.670 31.212 29.700 -0.262 0.000 1.008 283 E HN 1.069 nan 8.360 nan 0.000 0.420 284 V N 1.044 120.696 119.914 -0.437 0.000 3.040 284 V HA 0.440 4.560 4.120 -0.001 0.000 0.312 284 V C -0.326 175.413 176.094 -0.592 0.000 1.115 284 V CA -0.689 61.387 62.300 -0.375 0.000 0.998 284 V CB 1.952 33.703 31.823 -0.122 0.000 1.042 284 V HN 0.889 nan 8.190 nan 0.000 0.433 285 H N 1.983 121.053 119.070 0.001 0.000 2.649 285 H HA 0.266 4.822 4.556 -0.001 0.000 0.258 285 H C 0.183 175.503 175.328 -0.013 0.000 1.165 285 H CA 0.263 56.317 56.048 0.010 0.000 1.006 285 H CB 0.304 30.075 29.762 0.014 0.000 1.743 285 H HN 0.872 nan 8.280 nan 0.000 0.609 286 N N 0.823 119.527 118.700 0.007 0.000 2.279 286 N HA 0.164 4.904 4.740 -0.001 0.000 0.226 286 N C 0.378 175.810 175.510 -0.130 0.000 1.126 286 N CA -0.158 52.868 53.050 -0.040 0.000 0.846 286 N CB 0.819 39.277 38.487 -0.048 0.000 1.050 286 N HN 0.041 nan 8.380 nan 0.000 0.502 287 A N 1.117 123.837 122.820 -0.166 0.000 2.363 287 A HA 0.340 4.659 4.320 -0.001 0.000 0.270 287 A C -0.026 177.483 177.584 -0.124 0.000 1.121 287 A CA -0.320 51.549 52.037 -0.280 0.000 0.800 287 A CB 0.509 19.280 19.000 -0.382 0.000 1.052 287 A HN 0.211 nan 8.150 nan 0.000 0.493 288 K N 1.901 122.214 120.400 -0.144 0.000 2.299 288 K HA 0.347 4.667 4.320 -0.001 0.000 0.268 288 K C -0.610 175.936 176.600 -0.090 0.000 1.075 288 K CA 0.067 56.302 56.287 -0.086 0.000 0.936 288 K CB 1.002 33.454 32.500 -0.081 0.000 1.228 288 K HN 0.701 nan 8.250 nan 0.000 0.454 289 T N 3.801 118.314 114.554 -0.068 0.000 2.832 289 T HA 0.181 4.530 4.350 -0.001 0.000 0.296 289 T C 0.003 174.696 174.700 -0.011 0.000 0.968 289 T CA -0.419 61.628 62.100 -0.088 0.000 1.107 289 T CB 0.536 69.397 68.868 -0.012 0.000 0.916 289 T HN 0.279 nan 8.240 nan 0.000 0.517 290 K N 3.545 123.945 120.400 0.001 0.000 2.087 290 K HA 0.354 4.674 4.320 -0.001 0.000 0.255 290 K C -2.329 174.318 176.600 0.079 0.000 0.988 290 K CA -2.077 54.230 56.287 0.035 0.000 0.915 290 K CB 0.479 32.997 32.500 0.030 0.000 1.043 290 K HN 0.373 nan 8.250 nan 0.000 0.457 291 P HA -0.037 nan 4.420 nan 0.000 0.263 291 P C -0.485 176.885 177.300 0.117 0.000 1.195 291 P CA 0.141 63.296 63.100 0.093 0.000 0.762 291 P CB 0.313 32.053 31.700 0.067 0.000 0.799 292 R N 2.669 123.268 120.500 0.166 0.000 2.924 292 R HA 0.194 4.534 4.340 -0.001 0.000 0.272 292 R C -0.046 176.327 176.300 0.122 0.000 1.012 292 R CA -0.007 56.218 56.100 0.209 0.000 1.171 292 R CB 0.143 30.661 30.300 0.363 0.000 1.086 292 R HN 0.424 nan 8.270 nan 0.000 0.489 293 E N 1.008 121.238 120.200 0.050 0.000 2.317 293 E HA 0.075 4.425 4.350 -0.001 0.000 0.270 293 E C -1.099 175.320 176.600 -0.302 0.000 0.899 293 E CA -0.509 55.842 56.400 -0.082 0.000 0.814 293 E CB 1.869 31.558 29.700 -0.018 0.000 1.296 293 E HN 0.564 nan 8.360 nan 0.000 0.404 294 E N 2.694 122.571 120.200 -0.538 0.000 2.491 294 E HA -0.038 4.312 4.350 -0.001 0.000 0.250 294 E C 0.145 176.565 176.600 -0.299 0.000 1.061 294 E CA 0.116 56.067 56.400 -0.748 0.000 0.942 294 E CB 0.464 29.865 29.700 -0.497 0.000 0.957 294 E HN 0.193 nan 8.360 nan 0.000 0.480 295 Q N 1.556 121.225 119.800 -0.219 0.000 2.421 295 Q HA -0.085 4.254 4.340 -0.001 0.000 0.255 295 Q C 0.781 176.796 176.000 0.025 0.000 1.013 295 Q CA 0.255 56.039 55.803 -0.032 0.000 0.895 295 Q CB 0.247 28.999 28.738 0.023 0.000 1.271 295 Q HN 0.683 nan 8.270 nan 0.000 0.460 296 Y N 2.798 123.069 120.300 -0.049 0.000 2.333 296 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 296 Y C 1.092 176.981 175.900 -0.018 0.000 1.144 296 Y CA 1.743 59.826 58.100 -0.030 0.000 1.228 296 Y CB 0.191 38.639 38.460 -0.020 0.000 0.985 296 Y HN 0.624 nan 8.280 nan 0.000 0.542 297 N N -0.126 118.507 118.700 -0.111 0.000 2.413 297 N HA -0.016 4.724 4.740 -0.001 0.000 0.207 297 N C 0.250 175.679 175.510 -0.136 0.000 1.206 297 N CA 0.820 53.736 53.050 -0.223 0.000 0.832 297 N CB -0.044 38.432 38.487 -0.018 0.000 1.037 297 N HN 0.346 nan 8.380 nan 0.000 0.467 298 S N -1.932 113.691 115.700 -0.128 0.000 3.261 298 S HA -0.196 4.274 4.470 -0.001 0.000 0.287 298 S C 0.614 175.146 174.600 -0.113 0.000 1.281 298 S CA 1.384 59.527 58.200 -0.096 0.000 1.053 298 S CB -1.946 61.214 63.200 -0.066 0.000 1.251 298 S HN 0.908 nan 8.310 nan 0.000 0.659 299 T N -2.025 112.490 114.554 -0.065 0.000 2.769 299 T HA 0.790 5.140 4.350 -0.001 0.000 0.258 299 T C -0.442 174.319 174.700 0.101 0.000 1.008 299 T CA -0.499 61.613 62.100 0.020 0.000 1.021 299 T CB 0.919 69.814 68.868 0.046 0.000 1.788 299 T HN 0.116 nan 8.240 nan 0.000 0.577 300 Y N -0.737 119.526 120.300 -0.062 0.000 2.609 300 Y HA 0.734 5.284 4.550 -0.001 0.000 0.342 300 Y C 0.083 176.004 175.900 0.035 0.000 1.058 300 Y CA -1.217 56.874 58.100 -0.014 0.000 1.055 300 Y CB 2.214 40.664 38.460 -0.016 0.000 1.292 300 Y HN 0.720 nan 8.280 nan 0.000 0.476 301 R N 1.740 122.364 120.500 0.208 0.000 2.510 301 R HA 0.731 5.071 4.340 -0.001 0.000 0.294 301 R C -2.372 174.051 176.300 0.205 0.000 1.056 301 R CA -0.472 55.736 56.100 0.180 0.000 0.918 301 R CB 1.191 31.568 30.300 0.129 0.000 1.187 301 R HN 0.508 nan 8.270 nan 0.000 0.437 302 V N 4.258 124.317 119.914 0.241 0.000 2.680 302 V HA 0.609 4.729 4.120 -0.001 0.000 0.309 302 V C -0.408 175.892 176.094 0.343 0.000 1.052 302 V CA -0.838 61.638 62.300 0.294 0.000 0.908 302 V CB 1.968 34.004 31.823 0.355 0.000 1.001 302 V HN 0.428 nan 8.190 nan 0.000 0.431 303 V N 1.878 121.932 119.914 0.234 0.000 2.656 303 V HA 0.706 4.826 4.120 -0.001 0.000 0.307 303 V C -0.196 175.827 176.094 -0.118 0.000 1.051 303 V CA -0.458 61.920 62.300 0.130 0.000 0.893 303 V CB 1.908 33.802 31.823 0.118 0.000 0.999 303 V HN 0.865 nan 8.190 nan 0.000 0.426 304 S N 2.485 118.008 115.700 -0.294 0.000 2.502 304 S HA 0.789 5.258 4.470 -0.001 0.000 0.304 304 S C -0.921 173.674 174.600 -0.008 0.000 1.097 304 S CA -0.450 57.522 58.200 -0.381 0.000 1.045 304 S CB 1.526 64.186 63.200 -0.900 0.000 1.019 304 S HN 0.600 nan 8.310 nan 0.000 0.481 305 V N 5.511 125.367 119.914 -0.096 0.000 2.409 305 V HA 0.561 4.681 4.120 -0.001 0.000 0.291 305 V C -0.503 175.371 176.094 -0.368 0.000 1.020 305 V CA -0.826 61.381 62.300 -0.154 0.000 0.848 305 V CB 1.111 32.861 31.823 -0.122 0.000 0.990 305 V HN 0.776 nan 8.190 nan 0.000 0.430 306 L N 4.318 125.166 121.223 -0.626 0.000 2.287 306 L HA 0.618 4.958 4.340 -0.001 0.000 0.287 306 L C 0.418 176.995 176.870 -0.488 0.000 1.022 306 L CA 0.582 54.940 54.840 -0.804 0.000 0.814 306 L CB 1.749 42.881 42.059 -1.545 0.000 1.217 306 L HN 0.711 nan 8.230 nan 0.000 0.420 307 T N 4.785 119.134 114.554 -0.343 0.000 2.884 307 T HA 0.500 4.849 4.350 -0.001 0.000 0.298 307 T C -0.068 174.503 174.700 -0.216 0.000 0.998 307 T CA 0.006 61.956 62.100 -0.251 0.000 1.124 307 T CB 0.743 69.508 68.868 -0.173 0.000 0.931 307 T HN 0.564 nan 8.240 nan 0.000 0.531 308 V N 1.980 121.763 119.914 -0.219 0.000 3.204 308 V HA 0.759 4.879 4.120 -0.001 0.000 0.316 308 V C -0.968 175.091 176.094 -0.058 0.000 1.160 308 V CA -1.243 60.990 62.300 -0.111 0.000 1.044 308 V CB 1.427 33.110 31.823 -0.234 0.000 1.136 308 V HN 0.483 nan 8.190 nan 0.000 0.455 309 L N 1.488 122.761 121.223 0.083 0.000 2.257 309 L HA 0.519 4.859 4.340 -0.001 0.000 0.290 309 L C 1.117 178.095 176.870 0.181 0.000 1.044 309 L CA 0.177 55.102 54.840 0.142 0.000 0.810 309 L CB 0.143 42.304 42.059 0.170 0.000 1.193 309 L HN 0.818 nan 8.230 nan 0.000 0.425 310 H N 1.232 120.346 119.070 0.074 0.000 2.272 310 H HA -0.294 4.262 4.556 -0.000 0.000 0.289 310 H C 1.547 176.974 175.328 0.164 0.000 1.100 310 H CA 2.550 58.653 56.048 0.092 0.000 1.209 310 H CB -0.161 29.640 29.762 0.066 0.000 1.348 310 H HN 0.656 nan 8.280 nan 0.000 0.481 311 Q N 0.460 120.435 119.800 0.292 0.000 1.998 311 Q HA -0.189 4.151 4.340 -0.001 0.000 0.209 311 Q C 1.966 178.092 176.000 0.210 0.000 1.002 311 Q CA 1.783 57.711 55.803 0.209 0.000 0.858 311 Q CB -0.330 28.497 28.738 0.148 0.000 0.932 311 Q HN 0.447 nan 8.270 nan 0.000 0.416 312 D N -0.369 120.162 120.400 0.218 0.000 2.170 312 D HA -0.206 4.434 4.640 -0.001 0.000 0.193 312 D C 1.276 177.754 176.300 0.297 0.000 1.004 312 D CA 1.081 55.219 54.000 0.229 0.000 0.860 312 D CB -0.410 40.553 40.800 0.272 0.000 0.931 312 D HN 0.439 nan 8.370 nan 0.000 0.448 313 W N 1.086 122.500 121.300 0.191 0.000 2.407 313 W HA -0.061 4.599 4.660 -0.001 0.000 0.305 313 W C 1.750 178.332 176.519 0.105 0.000 1.196 313 W CA 0.524 57.972 57.345 0.172 0.000 1.311 313 W CB -0.470 29.004 29.460 0.022 0.000 1.135 313 W HN -0.031 nan 8.180 nan 0.000 0.514 314 L N 1.429 122.822 121.223 0.283 0.000 2.353 314 L HA -0.201 4.139 4.340 -0.001 0.000 0.220 314 L C 1.382 178.285 176.870 0.056 0.000 1.133 314 L CA 0.896 55.835 54.840 0.164 0.000 0.798 314 L CB -0.757 41.425 42.059 0.206 0.000 0.922 314 L HN -0.030 nan 8.230 nan 0.000 0.445 315 N N -0.200 118.528 118.700 0.048 0.000 2.280 315 N HA 0.082 4.821 4.740 -0.001 0.000 0.192 315 N C 1.281 176.770 175.510 -0.035 0.000 1.109 315 N CA 0.903 53.966 53.050 0.022 0.000 0.855 315 N CB 1.116 39.632 38.487 0.049 0.000 0.974 315 N HN 0.332 nan 8.380 nan 0.000 0.482 316 G N 0.842 109.569 108.800 -0.121 0.000 2.157 316 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.239 316 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.239 316 G C 0.250 175.063 174.900 -0.144 0.000 0.982 316 G CA -0.080 44.922 45.100 -0.163 0.000 0.650 316 G HN 0.256 nan 8.290 nan 0.000 0.527 317 K N 0.669 121.010 120.400 -0.098 0.000 2.440 317 K HA 0.432 4.752 4.320 -0.001 0.000 0.270 317 K C 0.507 176.987 176.600 -0.200 0.000 0.980 317 K CA 0.382 56.588 56.287 -0.136 0.000 0.953 317 K CB 0.350 32.777 32.500 -0.122 0.000 0.925 317 K HN 0.384 nan 8.250 nan 0.000 0.497 318 E N 1.647 121.688 120.200 -0.264 0.000 2.166 318 E HA 0.210 4.560 4.350 -0.001 0.000 0.275 318 E C -1.365 175.069 176.600 -0.277 0.000 0.941 318 E CA -0.616 55.688 56.400 -0.161 0.000 0.784 318 E CB 0.641 30.294 29.700 -0.080 0.000 1.115 318 E HN 0.350 nan 8.360 nan 0.000 0.399 319 Y N 2.896 123.298 120.300 0.170 0.000 2.356 319 Y HA 0.287 4.837 4.550 -0.000 0.000 0.334 319 Y C 0.140 176.204 175.900 0.273 0.000 0.958 319 Y CA -0.703 57.568 58.100 0.285 0.000 1.196 319 Y CB 1.132 39.819 38.460 0.380 0.000 1.137 319 Y HN 0.207 nan 8.280 nan 0.000 0.485 320 K N 3.561 124.170 120.400 0.348 0.000 2.206 320 K HA 0.591 4.911 4.320 -0.001 0.000 0.264 320 K C -1.248 175.453 176.600 0.167 0.000 0.967 320 K CA -0.518 55.904 56.287 0.225 0.000 0.844 320 K CB 1.244 33.833 32.500 0.147 0.000 1.099 320 K HN 0.818 nan 8.250 nan 0.000 0.441 321 c N 4.751 123.286 118.600 -0.108 0.000 2.351 321 c HA 0.507 5.077 4.570 -0.001 0.000 0.326 321 c C -0.780 173.168 174.090 -0.236 0.000 1.272 321 c CA -0.683 55.329 56.329 -0.528 0.000 1.650 321 c CB 0.386 42.395 42.510 -0.835 0.000 2.257 321 c HN 0.886 nan 8.230 nan 0.000 0.505 322 K N 5.312 125.600 120.400 -0.187 0.000 2.394 322 K HA 0.594 4.914 4.320 -0.001 0.000 0.260 322 K C -1.407 175.093 176.600 -0.166 0.000 0.967 322 K CA -0.328 55.911 56.287 -0.080 0.000 0.855 322 K CB 1.556 34.123 32.500 0.112 0.000 1.101 322 K HN 0.668 nan 8.250 nan 0.000 0.433 323 V N 3.145 122.931 119.914 -0.212 0.000 2.398 323 V HA 0.303 4.423 4.120 -0.001 0.000 0.286 323 V C -0.474 175.471 176.094 -0.247 0.000 1.026 323 V CA -0.601 61.500 62.300 -0.332 0.000 0.868 323 V CB 1.656 33.254 31.823 -0.375 0.000 0.982 323 V HN 0.757 nan 8.190 nan 0.000 0.443 324 S N 5.525 121.073 115.700 -0.253 0.000 2.478 324 S HA 0.568 5.038 4.470 -0.001 0.000 0.312 324 S C -0.441 174.054 174.600 -0.174 0.000 1.094 324 S CA -0.793 57.307 58.200 -0.167 0.000 1.081 324 S CB 1.284 64.418 63.200 -0.109 0.000 1.007 324 S HN 0.841 nan 8.310 nan 0.000 0.475 325 N N 1.075 119.692 118.700 -0.138 0.000 2.525 325 N HA 0.314 5.054 4.740 -0.001 0.000 0.270 325 N C 0.388 175.844 175.510 -0.089 0.000 1.321 325 N CA -0.602 52.374 53.050 -0.122 0.000 0.797 325 N CB 1.671 40.078 38.487 -0.133 0.000 1.529 325 N HN 0.401 nan 8.380 nan 0.000 0.491 326 K N 0.866 121.219 120.400 -0.078 0.000 2.097 326 K HA 0.104 4.424 4.320 -0.001 0.000 0.205 326 K C 1.465 178.031 176.600 -0.056 0.000 1.050 326 K CA 1.546 57.797 56.287 -0.060 0.000 0.938 326 K CB -0.217 32.250 32.500 -0.054 0.000 0.718 326 K HN 0.553 nan 8.250 nan 0.000 0.442 327 A N 0.257 123.040 122.820 -0.062 0.000 2.258 327 A HA 0.084 4.404 4.320 -0.001 0.000 0.206 327 A C -0.129 177.422 177.584 -0.056 0.000 1.222 327 A CA 0.207 52.212 52.037 -0.054 0.000 0.822 327 A CB -0.164 18.804 19.000 -0.054 0.000 0.804 327 A HN 0.151 nan 8.150 nan 0.000 0.483 328 L N 0.578 121.763 121.223 -0.063 0.000 2.296 328 L HA 0.420 4.760 4.340 -0.001 0.000 0.286 328 L C -1.194 175.643 176.870 -0.054 0.000 1.023 328 L CA -1.938 52.863 54.840 -0.065 0.000 0.812 328 L CB 1.521 43.531 42.059 -0.083 0.000 1.223 328 L HN 0.015 nan 8.230 nan 0.000 0.421 329 P HA -0.014 nan 4.420 nan 0.000 0.216 329 P C -0.304 176.971 177.300 -0.042 0.000 1.150 329 P CA 0.789 63.865 63.100 -0.040 0.000 0.837 329 P CB 0.548 32.226 31.700 -0.037 0.000 0.786 330 A N -0.950 121.840 122.820 -0.050 0.000 2.547 330 A HA 0.589 4.909 4.320 -0.001 0.000 0.297 330 A C -3.011 174.535 177.584 -0.064 0.000 1.056 330 A CA -1.555 50.452 52.037 -0.051 0.000 0.688 330 A CB 0.494 19.467 19.000 -0.045 0.000 1.282 330 A HN -0.194 nan 8.150 nan 0.000 0.400 331 P HA 0.130 nan 4.420 nan 0.000 0.263 331 P C -0.547 176.699 177.300 -0.089 0.000 1.175 331 P CA 0.577 63.627 63.100 -0.083 0.000 0.761 331 P CB 0.199 31.859 31.700 -0.067 0.000 0.794 332 I N 2.842 123.344 120.570 -0.113 0.000 2.428 332 I HA 0.151 4.321 4.170 -0.001 0.000 0.289 332 I C 1.016 177.062 176.117 -0.119 0.000 1.019 332 I CA 0.071 61.299 61.300 -0.119 0.000 1.351 332 I CB 0.634 38.545 38.000 -0.147 0.000 1.412 332 I HN 0.291 nan 8.210 nan 0.000 0.513 333 E N 5.273 125.412 120.200 -0.103 0.000 2.256 333 E HA 0.571 4.920 4.350 -0.001 0.000 0.267 333 E C -1.196 175.351 176.600 -0.087 0.000 0.892 333 E CA -1.042 55.303 56.400 -0.091 0.000 0.775 333 E CB 2.373 32.026 29.700 -0.078 0.000 1.207 333 E HN 0.268 nan 8.360 nan 0.000 0.420 334 K N 0.662 121.016 120.400 -0.077 0.000 2.501 334 K HA 0.467 4.787 4.320 -0.001 0.000 0.252 334 K C -1.592 175.009 176.600 0.002 0.000 0.934 334 K CA -0.383 55.873 56.287 -0.052 0.000 0.797 334 K CB 2.353 34.800 32.500 -0.088 0.000 1.270 334 K HN 0.337 nan 8.250 nan 0.000 0.431 335 T N 3.000 117.574 114.554 0.035 0.000 2.893 335 T HA 0.754 5.103 4.350 -0.001 0.000 0.293 335 T C -1.054 173.715 174.700 0.114 0.000 1.027 335 T CA -0.742 61.410 62.100 0.087 0.000 0.988 335 T CB 0.698 69.596 68.868 0.050 0.000 1.043 335 T HN 0.592 nan 8.240 nan 0.000 0.461 336 I N -0.325 120.359 120.570 0.189 0.000 2.827 336 I HA 0.910 5.079 4.170 -0.001 0.000 0.298 336 I C -0.699 175.543 176.117 0.208 0.000 1.235 336 I CA -0.762 60.660 61.300 0.204 0.000 1.021 336 I CB 2.449 40.615 38.000 0.277 0.000 1.259 336 I HN 0.730 nan 8.210 nan 0.000 0.427 337 S N 2.720 118.431 115.700 0.018 0.000 2.656 337 S HA 0.503 4.972 4.470 -0.001 0.000 0.273 337 S C -0.982 173.259 174.600 -0.598 0.000 1.168 337 S CA -1.071 56.933 58.200 -0.327 0.000 0.817 337 S CB 1.615 64.698 63.200 -0.195 0.000 1.146 337 S HN 0.971 nan 8.310 nan 0.000 0.475 338 K N 0.445 120.206 120.400 -1.066 0.000 2.380 338 K HA 0.462 4.781 4.320 -0.001 0.000 0.267 338 K C 0.402 176.859 176.600 -0.240 0.000 0.990 338 K CA 0.067 55.937 56.287 -0.694 0.000 0.946 338 K CB 0.302 32.336 32.500 -0.775 0.000 0.937 338 K HN 0.855 nan 8.250 nan 0.000 0.491 339 A N 3.704 126.471 122.820 -0.088 0.000 2.511 339 A HA 0.073 4.392 4.320 -0.001 0.000 0.242 339 A C -0.444 177.169 177.584 0.049 0.000 1.069 339 A CA 0.140 52.177 52.037 -0.001 0.000 0.763 339 A CB 0.129 19.120 19.000 -0.016 0.000 1.001 339 A HN 0.711 nan 8.150 nan 0.000 0.498 340 K N 0.686 121.150 120.400 0.107 0.000 2.185 340 K HA 0.594 4.914 4.320 -0.001 0.000 0.271 340 K C 0.371 177.140 176.600 0.282 0.000 1.013 340 K CA 1.088 57.454 56.287 0.132 0.000 0.943 340 K CB 1.242 33.785 32.500 0.072 0.000 0.998 340 K HN 1.349 nan 8.250 nan 0.000 0.468 341 G N 1.027 109.976 108.800 0.248 0.000 2.312 341 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.347 341 G HA3 -0.076 3.884 3.960 -0.001 0.000 0.347 341 G C -1.631 173.402 174.900 0.221 0.000 1.564 341 G CA -1.003 44.216 45.100 0.199 0.000 0.981 341 G HN 0.326 nan 8.290 nan 0.000 0.678 342 Q N 0.915 120.754 119.800 0.066 0.000 2.244 342 Q HA 0.204 4.544 4.340 -0.001 0.000 0.278 342 Q C -1.850 174.274 176.000 0.206 0.000 1.093 342 Q CA -0.794 55.070 55.803 0.102 0.000 0.916 342 Q CB 0.691 29.447 28.738 0.029 0.000 1.159 342 Q HN 0.307 nan 8.270 nan 0.000 0.384 343 P HA 0.010 nan 4.420 nan 0.000 0.266 343 P C -0.799 176.649 177.300 0.247 0.000 1.193 343 P CA 0.541 63.833 63.100 0.320 0.000 0.770 343 P CB 0.516 32.371 31.700 0.259 0.000 0.836 344 R N 1.379 122.043 120.500 0.273 0.000 2.483 344 R HA 0.179 4.518 4.340 -0.001 0.000 0.303 344 R C -0.242 176.107 176.300 0.081 0.000 0.987 344 R CA -0.690 55.504 56.100 0.156 0.000 0.881 344 R CB 1.486 31.873 30.300 0.144 0.000 1.177 344 R HN 0.491 nan 8.270 nan 0.000 0.451 345 E N 5.846 126.072 120.200 0.042 0.000 2.498 345 E HA 0.030 4.380 4.350 -0.001 0.000 0.252 345 E C -1.855 174.710 176.600 -0.058 0.000 1.025 345 E CA -1.307 55.078 56.400 -0.026 0.000 0.938 345 E CB 0.625 30.331 29.700 0.010 0.000 0.947 345 E HN 0.223 nan 8.360 nan 0.000 0.478 346 P HA -0.025 nan 4.420 nan 0.000 0.269 346 P C -1.200 176.009 177.300 -0.151 0.000 1.209 346 P CA 0.235 63.278 63.100 -0.095 0.000 0.776 346 P CB 0.636 32.157 31.700 -0.297 0.000 0.876 347 Q N 0.707 120.401 119.800 -0.177 0.000 2.307 347 Q HA 0.497 4.837 4.340 -0.001 0.000 0.262 347 Q C -0.775 174.840 176.000 -0.642 0.000 0.961 347 Q CA -0.943 54.626 55.803 -0.390 0.000 0.882 347 Q CB 1.879 30.409 28.738 -0.347 0.000 1.264 347 Q HN 0.202 nan 8.270 nan 0.000 0.446 348 V N 3.269 122.775 119.914 -0.680 0.000 2.384 348 V HA 0.430 4.550 4.120 -0.001 0.000 0.287 348 V C -1.178 174.580 176.094 -0.559 0.000 1.020 348 V CA -0.814 61.149 62.300 -0.562 0.000 0.850 348 V CB 0.294 31.904 31.823 -0.356 0.000 0.987 348 V HN 0.607 nan 8.190 nan 0.000 0.436 349 Y N 1.780 122.042 120.300 -0.062 0.000 2.391 349 Y HA 0.615 5.163 4.550 -0.002 0.000 0.341 349 Y C 0.597 176.498 175.900 0.001 0.000 0.965 349 Y CA -1.227 56.860 58.100 -0.021 0.000 1.067 349 Y CB 2.084 40.542 38.460 -0.004 0.000 1.199 349 Y HN 0.691 nan 8.280 nan 0.000 0.450 350 T N 2.243 116.910 114.554 0.187 0.000 2.795 350 T HA 0.784 5.134 4.350 -0.001 0.000 0.282 350 T C -0.636 174.176 174.700 0.188 0.000 0.980 350 T CA -0.776 61.425 62.100 0.169 0.000 1.012 350 T CB 0.618 69.586 68.868 0.167 0.000 0.936 350 T HN 0.489 nan 8.240 nan 0.000 0.457 351 L N 4.714 126.048 121.223 0.185 0.000 2.333 351 L HA 0.528 4.868 4.340 -0.001 0.000 0.280 351 L C -2.153 174.754 176.870 0.061 0.000 1.004 351 L CA -2.540 52.380 54.840 0.133 0.000 0.820 351 L CB 1.968 44.107 42.059 0.133 0.000 1.247 351 L HN 0.445 nan 8.230 nan 0.000 0.416 352 P HA 0.329 nan 4.420 nan 0.000 0.279 352 P C -2.677 174.520 177.300 -0.171 0.000 1.282 352 P CA -1.566 61.472 63.100 -0.104 0.000 0.788 352 P CB -0.300 31.514 31.700 0.191 0.000 1.139 353 P HA 0.064 nan 4.420 nan 0.000 0.271 353 P C 0.134 177.386 177.300 -0.080 0.000 1.233 353 P CA 0.004 62.961 63.100 -0.239 0.000 0.789 353 P CB 0.118 31.606 31.700 -0.353 0.000 0.951 354 S N 0.543 116.204 115.700 -0.064 0.000 2.580 354 S HA 0.117 4.586 4.470 -0.001 0.000 0.274 354 S C 1.456 176.054 174.600 -0.003 0.000 1.329 354 S CA -0.458 57.728 58.200 -0.023 0.000 1.036 354 S CB 0.252 63.434 63.200 -0.029 0.000 0.919 354 S HN 0.489 nan 8.310 nan 0.000 0.515 355 R N 2.176 122.687 120.500 0.019 0.000 2.083 355 R HA -0.119 4.220 4.340 -0.001 0.000 0.237 355 R C 0.844 177.156 176.300 0.019 0.000 1.137 355 R CA 2.269 58.389 56.100 0.033 0.000 0.951 355 R CB -0.647 29.673 30.300 0.034 0.000 0.851 355 R HN 0.703 nan 8.270 nan 0.000 0.434 356 D N 0.230 120.635 120.400 0.007 0.000 2.357 356 D HA -0.162 4.478 4.640 -0.001 0.000 0.216 356 D C 1.259 177.556 176.300 -0.005 0.000 0.973 356 D CA 1.029 55.030 54.000 0.001 0.000 0.912 356 D CB -0.023 40.774 40.800 -0.005 0.000 0.900 356 D HN 0.520 nan 8.370 nan 0.000 0.501 357 E N -0.404 119.789 120.200 -0.011 0.000 2.452 357 E HA 0.037 4.386 4.350 -0.001 0.000 0.197 357 E C 1.532 178.127 176.600 -0.009 0.000 1.022 357 E CA -0.105 56.281 56.400 -0.023 0.000 0.890 357 E CB 0.233 29.902 29.700 -0.052 0.000 0.918 357 E HN 0.233 nan 8.360 nan 0.000 0.496 358 L N 0.594 121.826 121.223 0.015 0.000 2.622 358 L HA -0.037 4.303 4.340 -0.001 0.000 0.233 358 L C 2.436 179.325 176.870 0.033 0.000 1.156 358 L CA 1.087 55.952 54.840 0.041 0.000 0.866 358 L CB -0.275 41.828 42.059 0.072 0.000 0.980 358 L HN 0.094 nan 8.230 nan 0.000 0.448 359 T N -1.990 112.575 114.554 0.018 0.000 3.081 359 T HA 0.037 4.387 4.350 -0.001 0.000 0.255 359 T C 0.998 175.703 174.700 0.009 0.000 1.113 359 T CA 0.046 62.155 62.100 0.014 0.000 1.082 359 T CB 0.116 68.989 68.868 0.008 0.000 0.939 359 T HN 0.080 nan 8.240 nan 0.000 0.506 360 K N 1.137 121.540 120.400 0.004 0.000 2.132 360 K HA 0.348 4.668 4.320 -0.001 0.000 0.241 360 K C 0.428 177.030 176.600 0.004 0.000 1.000 360 K CA -0.541 55.744 56.287 -0.003 0.000 0.911 360 K CB 0.744 33.234 32.500 -0.016 0.000 1.093 360 K HN 0.171 nan 8.250 nan 0.000 0.460 361 N N 0.086 118.787 118.700 0.001 0.000 2.463 361 N HA -0.062 4.677 4.740 -0.001 0.000 0.181 361 N C -0.265 175.248 175.510 0.005 0.000 1.078 361 N CA 0.453 53.508 53.050 0.009 0.000 0.902 361 N CB 0.414 38.905 38.487 0.006 0.000 0.970 361 N HN 0.290 nan 8.380 nan 0.000 0.451 362 Q N 0.980 120.770 119.800 -0.016 0.000 2.347 362 Q HA 0.431 4.771 4.340 -0.001 0.000 0.271 362 Q C -1.170 174.789 176.000 -0.068 0.000 1.064 362 Q CA -0.745 55.036 55.803 -0.038 0.000 0.800 362 Q CB 3.033 31.741 28.738 -0.050 0.000 1.304 362 Q HN -0.025 nan 8.270 nan 0.000 0.438 363 V N -1.154 118.696 119.914 -0.106 0.000 3.019 363 V HA 0.774 4.893 4.120 -0.001 0.000 0.317 363 V C -0.411 175.529 176.094 -0.256 0.000 1.094 363 V CA -0.829 61.370 62.300 -0.169 0.000 1.000 363 V CB 2.035 33.737 31.823 -0.202 0.000 1.060 363 V HN 0.731 nan 8.190 nan 0.000 0.443 364 S N 3.073 118.611 115.700 -0.269 0.000 2.437 364 S HA 0.732 5.202 4.470 -0.001 0.000 0.305 364 S C -0.488 173.891 174.600 -0.369 0.000 1.109 364 S CA -0.645 57.379 58.200 -0.294 0.000 1.099 364 S CB 0.964 64.052 63.200 -0.187 0.000 1.004 364 S HN 0.702 nan 8.310 nan 0.000 0.475 365 L N 3.207 124.150 121.223 -0.467 0.000 2.262 365 L HA 0.417 4.757 4.340 -0.001 0.000 0.288 365 L C 0.044 176.845 176.870 -0.115 0.000 1.035 365 L CA -0.524 54.057 54.840 -0.430 0.000 0.820 365 L CB 0.547 42.208 42.059 -0.663 0.000 1.204 365 L HN 0.541 nan 8.230 nan 0.000 0.424 366 T N 1.269 115.870 114.554 0.078 0.000 2.882 366 T HA 0.221 4.571 4.350 -0.001 0.000 0.287 366 T C -0.273 174.670 174.700 0.405 0.000 0.992 366 T CA -0.302 61.959 62.100 0.268 0.000 1.076 366 T CB 1.619 70.599 68.868 0.187 0.000 0.961 366 T HN 0.670 nan 8.240 nan 0.000 0.490 367 c N 5.701 124.554 118.600 0.422 0.000 2.653 367 c HA 0.565 5.135 4.570 -0.001 0.000 0.291 367 c C -0.351 173.800 174.090 0.102 0.000 1.064 367 c CA -1.062 55.363 56.329 0.160 0.000 1.469 367 c CB -1.598 40.779 42.510 -0.221 0.000 1.861 367 c HN 0.862 nan 8.230 nan 0.000 0.434 368 L N 7.213 128.486 121.223 0.083 0.000 2.360 368 L HA 0.653 4.993 4.340 -0.001 0.000 0.276 368 L C -0.588 176.189 176.870 -0.155 0.000 1.121 368 L CA 0.662 55.380 54.840 -0.204 0.000 0.845 368 L CB 0.977 42.952 42.059 -0.141 0.000 1.143 368 L HN 0.438 nan 8.230 nan 0.000 0.452 369 V N 6.372 126.197 119.914 -0.149 0.000 2.407 369 V HA 0.587 4.707 4.120 -0.001 0.000 0.291 369 V C -0.120 176.074 176.094 0.167 0.000 1.018 369 V CA -0.648 61.594 62.300 -0.096 0.000 0.842 369 V CB 1.232 32.949 31.823 -0.178 0.000 0.996 369 V HN 0.942 nan 8.190 nan 0.000 0.426 370 K N 2.269 122.757 120.400 0.147 0.000 2.466 370 K HA 0.821 5.140 4.320 -0.001 0.000 0.260 370 K C 0.584 177.332 176.600 0.246 0.000 1.011 370 K CA -0.335 56.117 56.287 0.275 0.000 0.871 370 K CB 1.959 34.536 32.500 0.129 0.000 1.404 370 K HN 1.011 nan 8.250 nan 0.000 0.450 371 G N 0.759 109.643 108.800 0.140 0.000 2.225 371 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.267 371 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.267 371 G C -0.361 174.591 174.900 0.086 0.000 1.024 371 G CA 0.939 46.073 45.100 0.057 0.000 0.784 371 G HN 0.607 nan 8.290 nan 0.000 0.507 372 F N -1.794 118.200 119.950 0.073 0.000 2.450 372 F HA 0.887 5.414 4.527 0.001 0.000 0.328 372 F C -0.248 175.738 175.800 0.309 0.000 1.068 372 F CA -3.014 55.001 58.000 0.026 0.000 1.007 372 F CB 1.233 40.098 39.000 -0.225 0.000 1.251 372 F HN 0.179 nan 8.300 nan 0.000 0.492 373 Y N 1.829 122.332 120.300 0.338 0.000 2.424 373 Y HA 0.450 4.999 4.550 -0.001 0.000 0.323 373 Y C -2.957 173.228 175.900 0.475 0.000 1.174 373 Y CA -2.253 56.079 58.100 0.386 0.000 1.060 373 Y CB 2.097 40.655 38.460 0.163 0.000 1.314 373 Y HN 0.516 nan 8.280 nan 0.000 0.439 374 P HA 0.106 nan 4.420 nan 0.000 0.286 374 P C 0.415 177.728 177.300 0.022 0.000 1.293 374 P CA 0.296 63.079 63.100 -0.528 0.000 0.770 374 P CB 0.812 32.243 31.700 -0.448 0.000 1.206 375 S N -2.340 113.186 115.700 -0.290 0.000 2.507 375 S HA -0.079 4.390 4.470 -0.001 0.000 0.235 375 S C 0.423 174.999 174.600 -0.040 0.000 0.988 375 S CA 0.381 58.334 58.200 -0.413 0.000 0.944 375 S CB -1.073 61.461 63.200 -1.111 0.000 0.762 375 S HN 0.360 nan 8.310 nan 0.000 0.526 376 D N 1.843 122.197 120.400 -0.078 0.000 2.389 376 D HA 0.350 4.990 4.640 -0.001 0.000 0.263 376 D C -0.205 176.007 176.300 -0.147 0.000 1.255 376 D CA 0.603 54.540 54.000 -0.106 0.000 0.914 376 D CB 0.519 41.259 40.800 -0.100 0.000 1.116 376 D HN 0.411 nan 8.370 nan 0.000 0.502 377 I N 0.087 120.589 120.570 -0.113 0.000 3.021 377 I HA 0.497 4.667 4.170 -0.001 0.000 0.305 377 I C -1.831 174.207 176.117 -0.130 0.000 1.434 377 I CA -0.722 60.490 61.300 -0.147 0.000 0.969 377 I CB 2.006 39.865 38.000 -0.236 0.000 1.328 377 I HN 0.357 nan 8.210 nan 0.000 0.486 378 A N 4.950 127.690 122.820 -0.134 0.000 2.429 378 A HA 0.736 5.055 4.320 -0.001 0.000 0.289 378 A C -1.848 175.668 177.584 -0.113 0.000 1.043 378 A CA -0.401 51.582 52.037 -0.090 0.000 0.722 378 A CB 1.483 20.447 19.000 -0.059 0.000 1.243 378 A HN 0.328 nan 8.150 nan 0.000 0.415 379 V N 2.018 121.868 119.914 -0.106 0.000 2.628 379 V HA 0.700 4.820 4.120 -0.001 0.000 0.306 379 V C -0.037 175.940 176.094 -0.195 0.000 1.045 379 V CA -0.426 61.759 62.300 -0.192 0.000 0.905 379 V CB 1.657 33.346 31.823 -0.224 0.000 0.997 379 V HN 1.020 nan 8.190 nan 0.000 0.436 380 E N 1.531 121.531 120.200 -0.333 0.000 2.446 380 E HA 0.603 4.952 4.350 -0.001 0.000 0.276 380 E C -1.904 174.403 176.600 -0.488 0.000 0.969 380 E CA -0.633 55.532 56.400 -0.392 0.000 0.800 380 E CB 2.656 32.315 29.700 -0.069 0.000 1.341 380 E HN 0.596 nan 8.360 nan 0.000 0.460 381 W N 0.475 121.459 121.300 -0.526 0.000 2.962 381 W HA 0.435 5.092 4.660 -0.005 0.000 0.341 381 W C -0.614 175.896 176.519 -0.016 0.000 1.155 381 W CA -0.208 56.994 57.345 -0.238 0.000 1.165 381 W CB 1.799 31.100 29.460 -0.266 0.000 1.435 381 W HN 0.451 nan 8.180 nan 0.000 0.546 382 E N 0.543 120.981 120.200 0.397 0.000 2.447 382 E HA 0.767 5.117 4.350 -0.001 0.000 0.279 382 E C -1.425 175.382 176.600 0.345 0.000 1.053 382 E CA -1.316 55.266 56.400 0.303 0.000 0.840 382 E CB 2.228 32.045 29.700 0.196 0.000 1.409 382 E HN 0.133 nan 8.360 nan 0.000 0.461 383 S N -0.085 115.749 115.700 0.223 0.000 2.552 383 S HA 0.296 4.766 4.470 -0.001 0.000 0.272 383 S C -1.015 173.608 174.600 0.039 0.000 1.150 383 S CA -0.499 57.760 58.200 0.097 0.000 0.849 383 S CB 0.702 63.925 63.200 0.039 0.000 1.113 383 S HN 0.715 nan 8.310 nan 0.000 0.458 384 N N 1.728 120.414 118.700 -0.025 0.000 2.686 384 N HA -0.253 4.487 4.740 -0.001 0.000 0.249 384 N C 1.028 176.549 175.510 0.018 0.000 1.082 384 N CA 1.737 54.779 53.050 -0.013 0.000 0.725 384 N CB -1.616 36.859 38.487 -0.020 0.000 1.009 384 N HN 1.641 nan 8.380 nan 0.000 0.545 385 G N -1.439 107.382 108.800 0.036 0.000 2.284 385 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.261 385 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.261 385 G C 0.109 175.041 174.900 0.053 0.000 0.997 385 G CA 0.969 46.094 45.100 0.040 0.000 0.621 385 G HN 0.526 nan 8.290 nan 0.000 0.534 386 Q N 1.536 121.375 119.800 0.064 0.000 2.230 386 Q HA 0.579 4.919 4.340 -0.001 0.000 0.248 386 Q C -2.253 173.817 176.000 0.117 0.000 0.915 386 Q CA -2.064 53.785 55.803 0.077 0.000 0.900 386 Q CB 1.613 30.391 28.738 0.068 0.000 1.229 386 Q HN 0.304 nan 8.270 nan 0.000 0.439 387 P HA 0.125 nan 4.420 nan 0.000 0.286 387 P C -0.965 176.454 177.300 0.199 0.000 1.269 387 P CA -0.238 62.963 63.100 0.168 0.000 0.787 387 P CB 0.915 32.705 31.700 0.149 0.000 0.920 388 E N 3.034 123.390 120.200 0.261 0.000 2.249 388 E HA 0.196 4.546 4.350 -0.001 0.000 0.280 388 E C 0.514 177.324 176.600 0.350 0.000 1.016 388 E CA -0.432 56.121 56.400 0.254 0.000 0.830 388 E CB 1.097 30.944 29.700 0.246 0.000 1.081 388 E HN 0.451 nan 8.360 nan 0.000 0.395 389 N N 1.503 120.333 118.700 0.218 0.000 2.227 389 N HA -0.043 4.697 4.740 -0.001 0.000 0.196 389 N C 0.296 175.761 175.510 -0.075 0.000 1.142 389 N CA 0.003 53.127 53.050 0.124 0.000 0.887 389 N CB 0.464 38.967 38.487 0.027 0.000 1.022 389 N HN 0.449 nan 8.380 nan 0.000 0.500 390 N N 1.142 119.836 118.700 -0.011 0.000 2.906 390 N HA -0.030 4.710 4.740 -0.001 0.000 0.282 390 N C -0.971 174.488 175.510 -0.084 0.000 1.293 390 N CA -0.067 52.930 53.050 -0.088 0.000 1.059 390 N CB -0.095 38.346 38.487 -0.077 0.000 1.388 390 N HN 0.229 nan 8.380 nan 0.000 0.533 391 Y N -1.657 118.581 120.300 -0.102 0.000 2.598 391 Y HA 0.641 5.192 4.550 0.001 0.000 0.340 391 Y C -0.952 174.947 175.900 -0.000 0.000 1.038 391 Y CA -1.187 56.850 58.100 -0.106 0.000 1.100 391 Y CB 1.153 39.563 38.460 -0.082 0.000 1.281 391 Y HN -0.272 nan 8.280 nan 0.000 0.488 392 K N 1.830 122.368 120.400 0.230 0.000 2.615 392 K HA 0.345 4.665 4.320 -0.001 0.000 0.249 392 K C -1.559 175.189 176.600 0.247 0.000 0.977 392 K CA -0.611 55.761 56.287 0.142 0.000 0.833 392 K CB 2.334 34.855 32.500 0.035 0.000 1.208 392 K HN 0.909 nan 8.250 nan 0.000 0.443 393 T N 1.474 116.182 114.554 0.256 0.000 2.875 393 T HA 0.226 4.576 4.350 -0.001 0.000 0.284 393 T C 0.485 175.268 174.700 0.140 0.000 0.995 393 T CA -0.500 61.734 62.100 0.224 0.000 1.060 393 T CB 1.354 70.353 68.868 0.218 0.000 0.967 393 T HN 0.632 nan 8.240 nan 0.000 0.476 394 T N 1.353 115.995 114.554 0.146 0.000 2.882 394 T HA 0.486 4.835 4.350 -0.001 0.000 0.287 394 T C -2.612 172.126 174.700 0.063 0.000 1.014 394 T CA -1.742 60.420 62.100 0.104 0.000 1.049 394 T CB 0.378 69.329 68.868 0.139 0.000 1.001 394 T HN 0.237 nan 8.240 nan 0.000 0.525 395 P HA 0.377 nan 4.420 nan 0.000 0.277 395 P C -2.710 174.568 177.300 -0.038 0.000 1.240 395 P CA -1.905 61.189 63.100 -0.010 0.000 0.798 395 P CB -0.859 30.826 31.700 -0.026 0.000 0.979 396 P HA 0.022 nan 4.420 nan 0.000 0.264 396 P C -0.633 176.587 177.300 -0.133 0.000 1.183 396 P CA 0.534 63.589 63.100 -0.076 0.000 0.763 396 P CB 0.235 31.821 31.700 -0.190 0.000 0.807 397 V N 4.784 124.544 119.914 -0.256 0.000 2.555 397 V HA 0.212 4.332 4.120 -0.001 0.000 0.302 397 V C 0.134 176.231 176.094 0.005 0.000 1.038 397 V CA -0.921 61.229 62.300 -0.250 0.000 0.887 397 V CB 1.809 33.233 31.823 -0.666 0.000 0.991 397 V HN 0.353 nan 8.190 nan 0.000 0.434 398 L N 4.413 125.741 121.223 0.176 0.000 2.433 398 L HA 0.306 4.646 4.340 -0.001 0.000 0.275 398 L C 0.292 177.200 176.870 0.064 0.000 1.128 398 L CA 0.717 55.569 54.840 0.019 0.000 0.875 398 L CB 0.143 42.221 42.059 0.032 0.000 1.171 398 L HN 0.678 nan 8.230 nan 0.000 0.463 399 D N 1.420 121.851 120.400 0.050 0.000 2.433 399 D HA 0.111 4.751 4.640 -0.001 0.000 0.255 399 D C 1.002 177.315 176.300 0.021 0.000 1.226 399 D CA 0.510 54.607 54.000 0.161 0.000 1.015 399 D CB 1.542 42.430 40.800 0.147 0.000 1.091 399 D HN 0.651 nan 8.370 nan 0.000 0.527 400 S N -0.379 115.332 115.700 0.019 0.000 2.522 400 S HA -0.131 4.339 4.470 -0.001 0.000 0.227 400 S C 0.788 175.362 174.600 -0.042 0.000 0.986 400 S CA 0.528 58.721 58.200 -0.010 0.000 0.929 400 S CB -0.083 63.114 63.200 -0.004 0.000 0.769 400 S HN 0.539 nan 8.310 nan 0.000 0.529 401 D N 0.052 120.416 120.400 -0.060 0.000 2.427 401 D HA 0.293 4.932 4.640 -0.001 0.000 0.224 401 D C 1.296 177.519 176.300 -0.129 0.000 1.157 401 D CA 0.262 54.215 54.000 -0.079 0.000 0.828 401 D CB -0.381 40.382 40.800 -0.063 0.000 0.974 401 D HN 0.427 nan 8.370 nan 0.000 0.498 402 G N 0.374 109.076 108.800 -0.162 0.000 2.234 402 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 402 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 402 G C 0.503 175.180 174.900 -0.372 0.000 0.987 402 G CA 0.670 45.623 45.100 -0.245 0.000 0.625 402 G HN 0.879 nan 8.290 nan 0.000 0.532 403 S N -0.426 115.086 115.700 -0.312 0.000 2.730 403 S HA 0.850 5.320 4.470 -0.001 0.000 0.284 403 S C -0.015 174.251 174.600 -0.556 0.000 1.153 403 S CA -0.703 57.288 58.200 -0.349 0.000 0.995 403 S CB 1.593 64.703 63.200 -0.150 0.000 1.058 403 S HN 0.433 nan 8.310 nan 0.000 0.552 404 F N 0.269 120.010 119.950 -0.349 0.000 2.509 404 F HA 0.790 5.316 4.527 -0.001 0.000 0.334 404 F C -0.106 175.378 175.800 -0.527 0.000 1.060 404 F CA -1.008 56.685 58.000 -0.512 0.000 0.997 404 F CB 1.570 40.085 39.000 -0.807 0.000 1.271 404 F HN 0.769 nan 8.300 nan 0.000 0.488 405 F N 0.791 120.699 119.950 -0.072 0.000 2.678 405 F HA 0.810 5.336 4.527 -0.001 0.000 0.308 405 F C -2.173 173.767 175.800 0.233 0.000 1.118 405 F CA -1.464 56.620 58.000 0.141 0.000 0.959 405 F CB 1.131 40.147 39.000 0.028 0.000 1.305 405 F HN 0.394 nan 8.300 nan 0.000 0.443 406 L N 0.186 121.586 121.223 0.295 0.000 2.502 406 L HA 0.806 5.146 4.340 -0.001 0.000 0.253 406 L C -2.192 174.737 176.870 0.098 0.000 1.070 406 L CA -1.673 53.248 54.840 0.134 0.000 0.871 406 L CB 1.482 43.628 42.059 0.145 0.000 1.487 406 L HN 0.758 nan 8.230 nan 0.000 0.408 407 Y N -0.963 119.456 120.300 0.198 0.000 2.492 407 Y HA 0.743 5.292 4.550 -0.001 0.000 0.346 407 Y C -0.273 175.728 175.900 0.168 0.000 0.997 407 Y CA -0.495 57.720 58.100 0.192 0.000 1.025 407 Y CB 2.613 41.194 38.460 0.202 0.000 1.263 407 Y HN 0.766 nan 8.280 nan 0.000 0.454 408 S N 2.984 118.907 115.700 0.371 0.000 2.605 408 S HA 0.409 4.879 4.470 -0.001 0.000 0.308 408 S C -1.224 173.689 174.600 0.520 0.000 1.113 408 S CA -0.840 57.607 58.200 0.412 0.000 1.049 408 S CB 0.478 63.886 63.200 0.346 0.000 1.001 408 S HN 0.603 nan 8.310 nan 0.000 0.480 409 K N 5.250 125.857 120.400 0.344 0.000 2.347 409 K HA 0.416 4.735 4.320 -0.001 0.000 0.262 409 K C -1.030 175.519 176.600 -0.086 0.000 1.052 409 K CA -0.738 55.625 56.287 0.125 0.000 0.946 409 K CB 0.591 33.121 32.500 0.051 0.000 1.220 409 K HN 0.523 nan 8.250 nan 0.000 0.450 410 L N 3.945 124.845 121.223 -0.538 0.000 2.265 410 L HA 0.347 4.687 4.340 -0.001 0.000 0.288 410 L C -0.813 175.692 176.870 -0.608 0.000 1.058 410 L CA 0.510 54.822 54.840 -0.880 0.000 0.809 410 L CB 1.516 42.353 42.059 -2.035 0.000 1.179 410 L HN 0.539 nan 8.230 nan 0.000 0.429 411 T N 5.531 119.854 114.554 -0.385 0.000 2.829 411 T HA 0.694 5.044 4.350 -0.001 0.000 0.282 411 T C -0.390 174.140 174.700 -0.283 0.000 0.990 411 T CA -0.175 61.746 62.100 -0.297 0.000 1.028 411 T CB 1.185 69.944 68.868 -0.181 0.000 0.951 411 T HN 0.634 nan 8.240 nan 0.000 0.460 412 V N 0.037 119.793 119.914 -0.262 0.000 3.167 412 V HA 0.670 4.790 4.120 -0.001 0.000 0.310 412 V C -1.067 174.990 176.094 -0.061 0.000 1.207 412 V CA -1.340 60.860 62.300 -0.166 0.000 1.059 412 V CB 1.995 33.680 31.823 -0.231 0.000 1.079 412 V HN 0.557 nan 8.190 nan 0.000 0.446 413 D N 1.172 121.582 120.400 0.018 0.000 2.351 413 D HA 0.225 4.865 4.640 -0.001 0.000 0.251 413 D C 0.850 177.211 176.300 0.102 0.000 1.137 413 D CA 0.094 54.123 54.000 0.048 0.000 0.879 413 D CB 1.934 42.771 40.800 0.062 0.000 1.181 413 D HN 0.813 nan 8.370 nan 0.000 0.448 414 K N 1.507 121.961 120.400 0.090 0.000 2.107 414 K HA -0.249 4.071 4.320 -0.001 0.000 0.211 414 K C 1.637 178.349 176.600 0.186 0.000 1.049 414 K CA 1.901 58.277 56.287 0.148 0.000 0.927 414 K CB 0.097 32.657 32.500 0.099 0.000 0.714 414 K HN 0.393 nan 8.250 nan 0.000 0.452 415 S N 0.705 116.480 115.700 0.124 0.000 2.365 415 S HA -0.209 4.261 4.470 -0.001 0.000 0.225 415 S C 1.928 176.603 174.600 0.125 0.000 1.039 415 S CA 1.422 59.682 58.200 0.100 0.000 1.033 415 S CB -0.515 62.727 63.200 0.070 0.000 0.887 415 S HN 0.382 nan 8.310 nan 0.000 0.447 416 R N -0.196 120.410 120.500 0.175 0.000 2.096 416 R HA -0.048 4.291 4.340 -0.001 0.000 0.235 416 R C 2.220 178.711 176.300 0.318 0.000 1.127 416 R CA 1.459 57.696 56.100 0.227 0.000 0.968 416 R CB -0.269 30.218 30.300 0.312 0.000 0.861 416 R HN 0.708 nan 8.270 nan 0.000 0.440 417 W N 1.427 122.839 121.300 0.186 0.000 2.408 417 W HA -0.162 4.499 4.660 0.002 0.000 0.311 417 W C 1.489 178.082 176.519 0.124 0.000 1.190 417 W CA 0.995 58.466 57.345 0.210 0.000 1.321 417 W CB -0.088 29.446 29.460 0.124 0.000 1.143 417 W HN 0.106 nan 8.180 nan 0.000 0.501 418 Q N 0.445 120.234 119.800 -0.018 0.000 2.224 418 Q HA -0.264 4.076 4.340 -0.001 0.000 0.203 418 Q C 2.115 178.026 176.000 -0.148 0.000 0.970 418 Q CA 1.463 57.180 55.803 -0.143 0.000 0.865 418 Q CB -0.205 28.546 28.738 0.021 0.000 0.922 418 Q HN 0.326 nan 8.270 nan 0.000 0.445 419 Q N -1.135 118.617 119.800 -0.080 0.000 2.515 419 Q HA -0.012 4.328 4.340 -0.001 0.000 0.212 419 Q C 0.631 176.553 176.000 -0.130 0.000 0.970 419 Q CA 0.728 56.487 55.803 -0.073 0.000 0.941 419 Q CB 0.174 28.898 28.738 -0.023 0.000 0.998 419 Q HN 0.514 nan 8.270 nan 0.000 0.518 420 G N 0.368 109.030 108.800 -0.231 0.000 2.136 420 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.242 420 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.242 420 G C -0.177 174.585 174.900 -0.230 0.000 0.989 420 G CA 0.052 44.986 45.100 -0.276 0.000 0.682 420 G HN 0.331 nan 8.290 nan 0.000 0.522 421 N N -0.550 118.033 118.700 -0.196 0.000 2.416 421 N HA 0.288 5.027 4.740 -0.001 0.000 0.246 421 N C 0.042 175.326 175.510 -0.375 0.000 1.260 421 N CA 0.335 53.209 53.050 -0.293 0.000 0.897 421 N CB 1.504 39.767 38.487 -0.373 0.000 1.110 421 N HN 0.081 nan 8.380 nan 0.000 0.439 422 V N 3.309 122.980 119.914 -0.405 0.000 2.384 422 V HA 0.396 4.516 4.120 -0.001 0.000 0.287 422 V C -0.651 175.265 176.094 -0.295 0.000 1.020 422 V CA -0.435 61.737 62.300 -0.214 0.000 0.850 422 V CB 0.261 32.043 31.823 -0.069 0.000 0.987 422 V HN 0.397 nan 8.190 nan 0.000 0.436 423 F N 2.421 122.519 119.950 0.247 0.000 2.458 423 F HA 0.656 5.188 4.527 0.009 0.000 0.330 423 F C 0.653 176.631 175.800 0.297 0.000 1.082 423 F CA -0.419 57.755 58.000 0.289 0.000 0.995 423 F CB 2.101 41.307 39.000 0.344 0.000 1.170 423 F HN 0.311 nan 8.300 nan 0.000 0.478 424 S N 0.894 116.870 115.700 0.460 0.000 2.500 424 S HA 0.423 4.893 4.470 -0.001 0.000 0.301 424 S C -1.352 173.285 174.600 0.062 0.000 1.092 424 S CA -0.697 57.638 58.200 0.226 0.000 1.030 424 S CB 1.719 65.003 63.200 0.139 0.000 1.031 424 S HN 0.794 nan 8.310 nan 0.000 0.483 425 c N 4.325 122.751 118.600 -0.289 0.000 2.281 425 c HA 0.759 5.329 4.570 -0.001 0.000 0.325 425 c C 0.062 173.869 174.090 -0.471 0.000 1.282 425 c CA -0.493 55.355 56.329 -0.802 0.000 1.640 425 c CB -1.091 40.762 42.510 -1.094 0.000 2.288 425 c HN 0.852 nan 8.230 nan 0.000 0.507 426 S N 5.131 120.588 115.700 -0.405 0.000 2.454 426 S HA 0.771 5.241 4.470 -0.001 0.000 0.306 426 S C -0.769 173.627 174.600 -0.341 0.000 1.100 426 S CA -0.665 57.343 58.200 -0.320 0.000 1.087 426 S CB 1.450 64.653 63.200 0.005 0.000 1.019 426 S HN 0.725 nan 8.310 nan 0.000 0.480 427 V N 3.257 122.919 119.914 -0.420 0.000 2.555 427 V HA 0.527 4.647 4.120 -0.001 0.000 0.302 427 V C -0.510 175.453 176.094 -0.219 0.000 1.038 427 V CA -0.667 61.445 62.300 -0.314 0.000 0.887 427 V CB 1.592 33.209 31.823 -0.343 0.000 0.991 427 V HN 0.942 nan 8.190 nan 0.000 0.434 428 M N 4.145 123.684 119.600 -0.101 0.000 2.181 428 M HA 0.584 5.064 4.480 -0.001 0.000 0.323 428 M C -0.961 175.332 176.300 -0.011 0.000 1.004 428 M CA -0.099 55.203 55.300 0.004 0.000 0.941 428 M CB 1.320 33.948 32.600 0.046 0.000 1.579 428 M HN 0.894 nan 8.290 nan 0.000 0.427 429 H N 0.130 119.148 119.070 -0.087 0.000 3.046 429 H HA 0.163 4.719 4.556 -0.001 0.000 0.363 429 H C 0.240 175.528 175.328 -0.067 0.000 1.203 429 H CA -0.484 55.500 56.048 -0.107 0.000 1.169 429 H CB 1.572 31.260 29.762 -0.122 0.000 1.851 429 H HN 0.796 nan 8.280 nan 0.000 0.546 430 E N 2.838 122.903 120.200 -0.225 0.000 2.209 430 E HA -0.145 4.205 4.350 -0.001 0.000 0.196 430 E C 0.833 177.650 176.600 0.362 0.000 0.993 430 E CA 1.330 57.688 56.400 -0.071 0.000 0.819 430 E CB 0.013 29.641 29.700 -0.120 0.000 0.745 430 E HN 0.505 nan 8.360 nan 0.000 0.477 431 A N 1.071 124.236 122.820 0.575 0.000 2.278 431 A HA 0.261 4.581 4.320 -0.001 0.000 0.212 431 A C 0.661 178.373 177.584 0.212 0.000 1.213 431 A CA -0.227 52.014 52.037 0.340 0.000 0.840 431 A CB -0.046 19.109 19.000 0.257 0.000 0.866 431 A HN 0.202 nan 8.150 nan 0.000 0.489 432 L N 0.193 121.561 121.223 0.243 0.000 2.309 432 L HA 0.267 4.607 4.340 -0.001 0.000 0.282 432 L C 0.256 177.229 176.870 0.172 0.000 1.036 432 L CA -1.058 53.874 54.840 0.153 0.000 0.806 432 L CB 1.165 43.285 42.059 0.102 0.000 1.220 432 L HN 0.461 nan 8.230 nan 0.000 0.429 433 H N 4.195 123.300 119.070 0.059 0.000 3.145 433 H HA -0.043 4.512 4.556 -0.002 0.000 0.288 433 H C 0.506 175.853 175.328 0.031 0.000 0.969 433 H CA 1.126 57.193 56.048 0.032 0.000 1.444 433 H CB -0.103 29.671 29.762 0.019 0.000 1.500 433 H HN 0.680 nan 8.280 nan 0.000 0.552 434 N N 3.207 121.618 118.700 -0.481 0.000 2.901 434 N HA -0.258 4.482 4.740 -0.001 0.000 0.248 434 N C -0.492 174.972 175.510 -0.076 0.000 1.044 434 N CA 0.671 53.495 53.050 -0.376 0.000 0.847 434 N CB -1.324 36.996 38.487 -0.279 0.000 1.127 434 N HN 0.973 nan 8.380 nan 0.000 0.562 435 H N -3.338 115.737 119.070 0.009 0.000 2.971 435 H HA -0.260 4.296 4.556 -0.001 0.000 0.281 435 H C -0.507 174.894 175.328 0.122 0.000 1.131 435 H CA 1.445 57.531 56.048 0.062 0.000 1.166 435 H CB -1.089 28.700 29.762 0.045 0.000 1.311 435 H HN 0.576 nan 8.280 nan 0.000 0.349 436 Y N -0.480 119.864 120.300 0.074 0.000 2.544 436 Y HA 0.532 5.079 4.550 -0.005 0.000 0.342 436 Y C -0.661 175.245 175.900 0.010 0.000 1.062 436 Y CA -0.101 58.013 58.100 0.025 0.000 1.023 436 Y CB 2.536 41.001 38.460 0.008 0.000 1.308 436 Y HN 0.093 nan 8.280 nan 0.000 0.457 437 T N 4.711 118.601 114.554 -1.107 0.000 2.827 437 T HA 0.420 4.770 4.350 -0.001 0.000 0.328 437 T C -2.164 172.010 174.700 -0.877 0.000 1.598 437 T CA -0.642 61.010 62.100 -0.747 0.000 1.043 437 T CB 1.500 70.170 68.868 -0.330 0.000 1.447 437 T HN 0.884 nan 8.240 nan 0.000 0.491 438 Q N 1.793 121.324 119.800 -0.448 0.000 2.511 438 Q HA 0.798 5.137 4.340 -0.001 0.000 0.289 438 Q C -1.991 173.918 176.000 -0.152 0.000 1.021 438 Q CA -1.113 54.517 55.803 -0.289 0.000 0.785 438 Q CB 2.332 30.993 28.738 -0.129 0.000 1.472 438 Q HN 0.371 nan 8.270 nan 0.000 0.411 439 K N 0.362 120.688 120.400 -0.123 0.000 2.513 439 K HA 0.527 4.847 4.320 -0.001 0.000 0.251 439 K C -1.434 175.176 176.600 0.016 0.000 0.939 439 K CA -0.240 56.017 56.287 -0.050 0.000 0.793 439 K CB 2.677 35.134 32.500 -0.071 0.000 1.241 439 K HN 0.705 nan 8.250 nan 0.000 0.431 440 S N 1.780 117.525 115.700 0.075 0.000 2.713 440 S HA 0.718 5.188 4.470 -0.001 0.000 0.283 440 S C -1.289 173.441 174.600 0.217 0.000 1.161 440 S CA -0.703 57.586 58.200 0.148 0.000 0.999 440 S CB 0.867 64.141 63.200 0.124 0.000 1.039 440 S HN 0.474 nan 8.310 nan 0.000 0.548 441 L N 1.466 122.888 121.223 0.331 0.000 2.543 441 L HA 0.658 4.998 4.340 -0.001 0.000 0.265 441 L C -0.787 176.446 176.870 0.605 0.000 0.945 441 L CA 0.252 55.361 54.840 0.448 0.000 0.869 441 L CB 1.462 43.815 42.059 0.489 0.000 1.294 441 L HN 0.823 nan 8.230 nan 0.000 0.405 442 S N 3.208 119.205 115.700 0.494 0.000 2.873 442 S HA 0.686 5.156 4.470 -0.001 0.000 0.303 442 S C -1.398 173.016 174.600 -0.310 0.000 1.222 442 S CA -0.897 57.348 58.200 0.074 0.000 0.923 442 S CB 0.779 63.962 63.200 -0.029 0.000 1.286 442 S HN 0.573 nan 8.310 nan 0.000 0.571 443 L N 1.455 122.298 121.223 -0.633 0.000 2.334 443 L HA 0.701 5.041 4.340 -0.001 0.000 0.277 443 L C 0.471 177.239 176.870 -0.171 0.000 1.075 443 L CA 0.585 55.142 54.840 -0.471 0.000 0.804 443 L CB 1.482 43.183 42.059 -0.597 0.000 1.174 443 L HN 0.926 nan 8.230 nan 0.000 0.438 444 S N -0.295 115.367 115.700 -0.063 0.000 3.330 444 S HA 0.293 4.762 4.470 -0.001 0.000 0.259 444 S C -1.395 173.203 174.600 -0.005 0.000 1.095 444 S CA -0.243 57.944 58.200 -0.021 0.000 0.841 444 S CB -1.184 62.028 63.200 0.020 0.000 0.890 444 S HN 0.664 nan 8.310 nan 0.000 0.446 445 P HA 0.000 nan 4.420 nan 0.000 0.216 445 P CA 0.000 63.116 63.100 0.027 0.000 0.800 445 P CB 0.000 31.724 31.700 0.041 0.000 0.726