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 2v9s_1_C DATA FIRST_RESID 272 DATA SEQUENCE HcPAAcTcSN NIVDcRGKGL TEIPTNLPET ITEIRLEQNT IKVIPPGAFS DATA SEQUENCE PYKKLRRIDL SNNQISELAP DAFQGLRSLN SLVLYGNKIT ELPKSLFEGL DATA SEQUENCE FSLQLLLLNA NKINXLRVDA FQDLHNLNLL SLYDNKLQTI AKGTFSPLRA DATA SEQUENCE IQTMHLAQNP FIcDcHLKWL ADYLHTNPIE TSGARcTSPR RLANKRIGQI DATA SEQUENCE KSKKFRc 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 272 H HA 0.000 nan 4.556 nan 0.000 0.296 272 H C 0.000 175.339 175.328 0.019 0.000 0.993 272 H CA 0.000 56.064 56.048 0.026 0.000 1.023 272 H CB 0.000 29.782 29.762 0.032 0.000 1.292 273 c N 4.807 123.493 118.600 0.144 0.000 2.576 273 c HA 0.314 4.882 4.570 -0.002 0.000 0.401 273 c C -1.855 172.266 174.090 0.051 0.000 1.314 273 c CA -1.236 55.135 56.329 0.071 0.000 1.855 273 c CB -0.213 42.327 42.510 0.050 0.000 2.537 273 c HN 0.202 nan 8.230 nan 0.000 0.578 274 P HA 0.176 nan 4.420 nan 0.000 0.269 274 P C 0.407 177.720 177.300 0.021 0.000 1.209 274 P CA 0.216 63.333 63.100 0.027 0.000 0.776 274 P CB 0.549 32.260 31.700 0.018 0.000 0.876 275 A N 3.109 125.940 122.820 0.018 0.000 1.917 275 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 275 A C 1.988 179.578 177.584 0.011 0.000 1.182 275 A CA 2.244 54.289 52.037 0.013 0.000 0.633 275 A CB -1.583 17.423 19.000 0.010 0.000 0.819 275 A HN 0.581 nan 8.150 nan 0.000 0.448 276 A N -2.242 120.584 122.820 0.010 0.000 2.238 276 A HA 0.343 4.662 4.320 -0.002 0.000 0.208 276 A C 0.765 178.354 177.584 0.009 0.000 1.177 276 A CA 0.634 52.677 52.037 0.009 0.000 0.804 276 A CB -0.717 18.288 19.000 0.008 0.000 0.823 276 A HN 0.530 nan 8.150 nan 0.000 0.482 277 c N -1.115 117.490 118.600 0.009 0.000 2.595 277 c HA 0.724 5.293 4.570 -0.002 0.000 0.338 277 c C 0.603 174.698 174.090 0.008 0.000 1.219 277 c CA -0.279 56.054 56.329 0.007 0.000 1.811 277 c CB 1.498 44.011 42.510 0.005 0.000 2.313 277 c HN 0.541 nan 8.230 nan 0.000 0.499 278 T N -1.331 113.226 114.554 0.005 0.000 2.829 278 T HA 0.612 4.961 4.350 -0.002 0.000 0.282 278 T C -0.765 173.937 174.700 0.003 0.000 0.990 278 T CA -0.422 61.681 62.100 0.005 0.000 1.028 278 T CB 0.493 69.364 68.868 0.004 0.000 0.951 278 T HN 0.752 nan 8.240 nan 0.000 0.460 279 c N 3.070 121.673 118.600 0.006 0.000 2.344 279 c HA 0.821 5.390 4.570 -0.002 0.000 0.326 279 c C 0.181 174.275 174.090 0.007 0.000 1.201 279 c CA -0.739 55.593 56.329 0.004 0.000 1.410 279 c CB 0.138 42.654 42.510 0.010 0.000 2.070 279 c HN 0.999 nan 8.230 nan 0.000 0.445 280 S N 3.073 118.774 115.700 0.003 0.000 2.619 280 S HA 0.492 4.961 4.470 -0.002 0.000 0.280 280 S C -0.314 174.288 174.600 0.003 0.000 1.150 280 S CA -0.538 57.664 58.200 0.005 0.000 0.978 280 S CB 0.287 63.489 63.200 0.004 0.000 1.041 280 S HN 1.113 nan 8.310 nan 0.000 0.485 281 N N 4.426 123.130 118.700 0.006 0.000 2.722 281 N HA -0.237 4.502 4.740 -0.002 0.000 0.274 281 N C -0.085 175.427 175.510 0.003 0.000 0.987 281 N CA 1.178 54.232 53.050 0.006 0.000 0.817 281 N CB -1.899 36.592 38.487 0.006 0.000 0.921 281 N HN 0.723 nan 8.380 nan 0.000 0.565 282 N N -2.729 115.972 118.700 0.002 0.000 2.800 282 N HA -0.190 4.548 4.740 -0.002 0.000 0.250 282 N C -0.979 174.523 175.510 -0.013 0.000 1.078 282 N CA 1.437 54.485 53.050 -0.003 0.000 0.804 282 N CB -1.138 37.352 38.487 0.005 0.000 1.135 282 N HN 0.769 nan 8.380 nan 0.000 0.565 283 I N 0.778 121.339 120.570 -0.014 0.000 2.378 283 I HA 0.312 4.480 4.170 -0.002 0.000 0.291 283 I C 0.250 176.353 176.117 -0.024 0.000 0.992 283 I CA -0.790 60.498 61.300 -0.020 0.000 1.154 283 I CB 2.027 40.018 38.000 -0.014 0.000 1.315 283 I HN -0.299 nan 8.210 nan 0.000 0.448 284 V N 5.143 125.035 119.914 -0.036 0.000 2.347 284 V HA 0.280 4.398 4.120 -0.002 0.000 0.280 284 V C -0.540 175.542 176.094 -0.020 0.000 1.021 284 V CA -0.369 61.910 62.300 -0.035 0.000 0.847 284 V CB 1.524 33.308 31.823 -0.066 0.000 0.990 284 V HN 0.603 nan 8.190 nan 0.000 0.444 285 D N 3.821 124.214 120.400 -0.011 0.000 2.453 285 D HA 0.354 4.992 4.640 -0.002 0.000 0.238 285 D C 0.008 176.308 176.300 0.000 0.000 1.088 285 D CA -0.239 53.758 54.000 -0.005 0.000 0.854 285 D CB 1.464 42.262 40.800 -0.004 0.000 1.076 285 D HN 0.543 nan 8.370 nan 0.000 0.533 286 c N 4.023 122.625 118.600 0.003 0.000 2.994 286 c HA 0.284 4.853 4.570 -0.002 0.000 0.284 286 c C 1.025 175.120 174.090 0.008 0.000 1.404 286 c CA -0.650 55.684 56.329 0.008 0.000 1.775 286 c CB -1.195 41.323 42.510 0.013 0.000 2.458 286 c HN 0.503 nan 8.230 nan 0.000 0.593 287 R N 1.568 122.072 120.500 0.005 0.000 2.538 287 R HA 0.311 4.649 4.340 -0.002 0.000 0.282 287 R C 1.138 177.442 176.300 0.007 0.000 1.009 287 R CA 1.606 57.709 56.100 0.005 0.000 1.063 287 R CB -0.046 30.256 30.300 0.003 0.000 0.945 287 R HN 0.609 nan 8.270 nan 0.000 0.414 288 G N 4.066 112.870 108.800 0.007 0.000 2.295 288 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.287 288 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.287 288 G C 0.186 175.092 174.900 0.009 0.000 1.055 288 G CA 0.301 45.406 45.100 0.009 0.000 0.922 288 G HN 0.626 nan 8.290 nan 0.000 0.503 289 K N -0.208 120.198 120.400 0.009 0.000 2.438 289 K HA 0.363 4.681 4.320 -0.002 0.000 0.205 289 K C 1.580 178.185 176.600 0.008 0.000 1.033 289 K CA 0.207 56.499 56.287 0.009 0.000 1.089 289 K CB 0.519 33.024 32.500 0.009 0.000 0.857 289 K HN 1.439 nan 8.250 nan 0.000 0.522 290 G N 2.106 110.912 108.800 0.009 0.000 2.249 290 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.273 290 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.273 290 G C 0.051 174.956 174.900 0.008 0.000 1.036 290 G CA 0.053 45.158 45.100 0.009 0.000 0.824 290 G HN 0.241 nan 8.290 nan 0.000 0.504 291 L N 0.251 121.480 121.223 0.010 0.000 2.380 291 L HA 0.372 4.711 4.340 -0.002 0.000 0.273 291 L C 1.942 178.817 176.870 0.009 0.000 1.138 291 L CA 0.498 55.343 54.840 0.010 0.000 0.832 291 L CB 1.046 43.113 42.059 0.013 0.000 1.124 291 L HN 0.418 nan 8.230 nan 0.000 0.454 292 T N -1.681 112.876 114.554 0.005 0.000 3.022 292 T HA 0.248 4.597 4.350 -0.002 0.000 0.250 292 T C 0.464 175.164 174.700 -0.000 0.000 1.060 292 T CA -0.104 61.998 62.100 0.003 0.000 1.013 292 T CB 0.349 69.218 68.868 0.001 0.000 0.982 292 T HN 0.621 nan 8.240 nan 0.000 0.508 293 E N 0.102 120.301 120.200 -0.003 0.000 2.413 293 E HA 0.533 4.882 4.350 -0.002 0.000 0.277 293 E C -1.274 175.316 176.600 -0.017 0.000 0.958 293 E CA -1.051 55.340 56.400 -0.015 0.000 0.779 293 E CB 2.234 31.922 29.700 -0.022 0.000 1.278 293 E HN 0.171 nan 8.360 nan 0.000 0.456 294 I N 3.698 124.243 120.570 -0.042 0.000 2.598 294 I HA 0.077 4.246 4.170 -0.002 0.000 0.284 294 I C -1.800 174.283 176.117 -0.056 0.000 1.140 294 I CA -1.214 60.048 61.300 -0.064 0.000 1.420 294 I CB -0.051 37.833 38.000 -0.194 0.000 1.387 294 I HN 0.211 nan 8.210 nan 0.000 0.553 295 P HA 0.140 nan 4.420 nan 0.000 0.272 295 P C -0.460 176.838 177.300 -0.002 0.000 1.230 295 P CA -0.252 62.841 63.100 -0.011 0.000 0.788 295 P CB 0.679 32.377 31.700 -0.003 0.000 0.949 296 T N -3.143 111.429 114.554 0.030 0.000 2.858 296 T HA 0.382 4.731 4.350 -0.002 0.000 0.285 296 T C 0.135 174.904 174.700 0.115 0.000 1.052 296 T CA -0.871 61.276 62.100 0.078 0.000 1.009 296 T CB 0.451 69.344 68.868 0.041 0.000 1.241 296 T HN 0.459 nan 8.240 nan 0.000 0.542 297 N N 0.136 118.931 118.700 0.157 0.000 2.735 297 N HA -0.128 4.610 4.740 -0.002 0.000 0.248 297 N C -0.487 175.116 175.510 0.154 0.000 1.083 297 N CA 0.355 53.505 53.050 0.166 0.000 0.703 297 N CB -1.761 36.828 38.487 0.169 0.000 1.005 297 N HN 0.667 nan 8.380 nan 0.000 0.550 298 L N 0.557 121.892 121.223 0.187 0.000 2.456 298 L HA 0.399 4.738 4.340 -0.002 0.000 0.257 298 L C -1.414 175.437 176.870 -0.031 0.000 1.162 298 L CA -1.655 53.187 54.840 0.003 0.000 0.808 298 L CB 0.108 42.016 42.059 -0.253 0.000 1.136 298 L HN -0.132 nan 8.230 nan 0.000 0.466 299 P HA -0.032 nan 4.420 nan 0.000 0.264 299 P C -0.123 177.218 177.300 0.069 0.000 1.193 299 P CA -0.042 62.961 63.100 -0.162 0.000 0.763 299 P CB 0.347 31.992 31.700 -0.092 0.000 0.810 300 E N 1.233 121.477 120.200 0.073 0.000 2.333 300 E HA -0.158 4.191 4.350 -0.002 0.000 0.198 300 E C 0.911 177.596 176.600 0.141 0.000 1.007 300 E CA 1.353 57.843 56.400 0.149 0.000 0.845 300 E CB -0.885 28.839 29.700 0.040 0.000 0.766 300 E HN 0.484 nan 8.360 nan 0.000 0.507 301 T N -0.030 114.574 114.554 0.083 0.000 3.129 301 T HA 0.130 4.478 4.350 -0.002 0.000 0.251 301 T C 1.078 175.812 174.700 0.056 0.000 1.117 301 T CA -0.212 61.926 62.100 0.062 0.000 1.034 301 T CB -0.877 68.014 68.868 0.037 0.000 0.968 301 T HN 0.372 nan 8.240 nan 0.000 0.526 302 I N 1.325 121.928 120.570 0.055 0.000 2.815 302 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 302 I C 1.259 177.392 176.117 0.026 0.000 1.209 302 I CA -0.205 61.100 61.300 0.008 0.000 1.431 302 I CB 0.616 38.571 38.000 -0.075 0.000 1.351 302 I HN 0.105 nan 8.210 nan 0.000 0.585 303 T N 0.577 115.135 114.554 0.007 0.000 2.990 303 T HA 0.239 4.587 4.350 -0.002 0.000 0.250 303 T C 0.335 175.028 174.700 -0.012 0.000 1.041 303 T CA 0.030 62.135 62.100 0.008 0.000 1.010 303 T CB -0.001 68.870 68.868 0.006 0.000 1.003 303 T HN 0.855 nan 8.240 nan 0.000 0.499 304 E N -0.098 120.086 120.200 -0.026 0.000 2.321 304 E HA 0.581 4.930 4.350 -0.002 0.000 0.278 304 E C -2.088 174.483 176.600 -0.049 0.000 0.902 304 E CA -1.057 55.319 56.400 -0.041 0.000 0.758 304 E CB 2.352 32.031 29.700 -0.034 0.000 1.213 304 E HN 0.261 nan 8.360 nan 0.000 0.426 305 I N 3.449 123.984 120.570 -0.058 0.000 2.418 305 I HA 0.428 4.597 4.170 -0.002 0.000 0.287 305 I C -1.218 174.881 176.117 -0.030 0.000 1.008 305 I CA -0.428 60.851 61.300 -0.036 0.000 1.104 305 I CB 0.987 38.993 38.000 0.010 0.000 1.264 305 I HN 0.499 nan 8.210 nan 0.000 0.438 306 R N 7.206 127.697 120.500 -0.014 0.000 2.247 306 R HA 0.465 4.804 4.340 -0.002 0.000 0.329 306 R C -0.225 176.078 176.300 0.006 0.000 1.014 306 R CA -0.263 55.829 56.100 -0.013 0.000 0.907 306 R CB 0.821 31.113 30.300 -0.013 0.000 1.146 306 R HN 0.689 nan 8.270 nan 0.000 0.499 307 L N 2.321 123.552 121.223 0.013 0.000 3.069 307 L HA 0.114 4.453 4.340 -0.002 0.000 0.271 307 L C 0.641 177.517 176.870 0.009 0.000 1.201 307 L CA -0.222 54.639 54.840 0.035 0.000 1.015 307 L CB 0.152 42.270 42.059 0.098 0.000 1.371 307 L HN 0.556 nan 8.230 nan 0.000 0.574 308 E N 0.950 121.137 120.200 -0.022 0.000 2.418 308 E HA -0.062 4.286 4.350 -0.002 0.000 0.261 308 E C -0.430 176.157 176.600 -0.022 0.000 1.070 308 E CA -0.085 56.285 56.400 -0.049 0.000 0.931 308 E CB 0.457 30.110 29.700 -0.077 0.000 0.954 308 E HN 0.295 nan 8.360 nan 0.000 0.439 309 Q N 0.182 119.968 119.800 -0.023 0.000 2.478 309 Q HA -0.165 4.173 4.340 -0.002 0.000 0.286 309 Q C -0.396 175.607 176.000 0.005 0.000 1.299 309 Q CA 0.657 56.459 55.803 -0.002 0.000 0.826 309 Q CB -1.348 27.393 28.738 0.006 0.000 1.199 309 Q HN 0.603 nan 8.270 nan 0.000 0.451 310 N N -0.258 118.446 118.700 0.007 0.000 2.992 310 N HA 0.401 5.139 4.740 -0.002 0.000 0.338 310 N C 0.605 176.122 175.510 0.013 0.000 1.376 310 N CA 0.347 53.404 53.050 0.012 0.000 0.778 310 N CB 0.809 39.305 38.487 0.016 0.000 1.232 310 N HN 0.207 nan 8.380 nan 0.000 0.581 311 T N -1.581 112.981 114.554 0.014 0.000 3.355 311 T HA 0.454 4.802 4.350 -0.002 0.000 0.276 311 T C 0.496 175.204 174.700 0.014 0.000 1.003 311 T CA -0.344 61.765 62.100 0.014 0.000 0.943 311 T CB -1.014 67.860 68.868 0.011 0.000 1.158 311 T HN 0.270 nan 8.240 nan 0.000 0.513 312 I N 1.824 122.406 120.570 0.019 0.000 2.683 312 I HA 0.142 4.311 4.170 -0.002 0.000 0.286 312 I C 1.328 177.459 176.117 0.023 0.000 1.175 312 I CA 0.136 61.450 61.300 0.022 0.000 1.429 312 I CB 0.840 38.862 38.000 0.038 0.000 1.371 312 I HN 0.230 nan 8.210 nan 0.000 0.569 313 K N 4.000 124.409 120.400 0.015 0.000 2.399 313 K HA 0.297 4.615 4.320 -0.002 0.000 0.196 313 K C -0.551 176.057 176.600 0.012 0.000 1.117 313 K CA 0.315 56.610 56.287 0.014 0.000 0.965 313 K CB 0.920 33.425 32.500 0.008 0.000 0.983 313 K HN 0.384 nan 8.250 nan 0.000 0.531 314 V N 2.229 122.146 119.914 0.004 0.000 2.760 314 V HA 0.328 4.447 4.120 -0.002 0.000 0.309 314 V C -1.098 174.985 176.094 -0.018 0.000 1.077 314 V CA -0.954 61.340 62.300 -0.009 0.000 0.910 314 V CB 2.284 34.094 31.823 -0.022 0.000 1.008 314 V HN 0.030 nan 8.190 nan 0.000 0.424 315 I N 6.176 126.729 120.570 -0.029 0.000 2.328 315 I HA 0.414 4.583 4.170 -0.002 0.000 0.287 315 I C -2.221 173.824 176.117 -0.119 0.000 1.012 315 I CA -2.481 58.779 61.300 -0.066 0.000 1.195 315 I CB 1.251 39.229 38.000 -0.037 0.000 1.350 315 I HN 0.402 nan 8.210 nan 0.000 0.464 316 P HA 0.351 nan 4.420 nan 0.000 0.276 316 P C -2.717 174.496 177.300 -0.145 0.000 1.261 316 P CA -1.975 61.051 63.100 -0.123 0.000 0.800 316 P CB -0.364 31.270 31.700 -0.111 0.000 1.066 317 P HA 0.003 nan 4.420 nan 0.000 0.261 317 P C 0.910 178.139 177.300 -0.117 0.000 1.173 317 P CA 1.441 64.475 63.100 -0.109 0.000 0.760 317 P CB -0.454 31.198 31.700 -0.080 0.000 0.783 318 G N 3.289 112.021 108.800 -0.113 0.000 2.379 318 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.297 318 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.297 318 G C 1.222 176.051 174.900 -0.118 0.000 1.004 318 G CA 0.395 45.441 45.100 -0.089 0.000 0.921 318 G HN 0.670 nan 8.290 nan 0.000 0.511 319 A N -0.810 121.891 122.820 -0.199 0.000 1.917 319 A HA 0.159 4.478 4.320 -0.002 0.000 0.219 319 A C 1.879 179.228 177.584 -0.392 0.000 1.182 319 A CA 2.044 53.861 52.037 -0.366 0.000 0.633 319 A CB -0.272 18.383 19.000 -0.575 0.000 0.819 319 A HN 0.783 nan 8.150 nan 0.000 0.448 320 F N -0.735 119.267 119.950 0.087 0.000 2.721 320 F HA 0.105 4.631 4.527 -0.002 0.000 0.301 320 F C 2.332 178.245 175.800 0.189 0.000 1.096 320 F CA 0.465 58.616 58.000 0.252 0.000 1.308 320 F CB 0.128 39.304 39.000 0.294 0.000 1.086 320 F HN 0.052 nan 8.300 nan 0.000 0.587 321 S N 1.158 116.954 115.700 0.160 0.000 2.387 321 S HA -0.167 4.301 4.470 -0.002 0.000 0.230 321 S C -0.644 173.902 174.600 -0.089 0.000 1.035 321 S CA 1.467 59.697 58.200 0.051 0.000 1.014 321 S CB -1.204 61.995 63.200 -0.001 0.000 0.836 321 S HN 0.256 nan 8.310 nan 0.000 0.466 322 P HA -0.047 nan 4.420 nan 0.000 0.225 322 P C -0.299 176.675 177.300 -0.542 0.000 1.148 322 P CA 0.873 63.623 63.100 -0.583 0.000 0.779 322 P CB -0.107 30.968 31.700 -1.042 0.000 0.780 323 Y N -0.892 119.455 120.300 0.079 0.000 2.806 323 Y HA 0.309 4.857 4.550 -0.002 0.000 0.364 323 Y C 1.333 177.283 175.900 0.085 0.000 1.101 323 Y CA -0.625 57.523 58.100 0.081 0.000 1.256 323 Y CB 0.119 38.647 38.460 0.113 0.000 1.363 323 Y HN -0.210 nan 8.280 nan 0.000 0.592 324 K N 0.561 121.045 120.400 0.139 0.000 2.362 324 K HA -0.089 4.230 4.320 -0.002 0.000 0.200 324 K C 1.252 177.913 176.600 0.102 0.000 1.046 324 K CA 0.950 57.302 56.287 0.108 0.000 0.952 324 K CB 0.126 32.667 32.500 0.069 0.000 0.753 324 K HN 0.459 nan 8.250 nan 0.000 0.466 325 K N 0.661 121.125 120.400 0.108 0.000 2.487 325 K HA 0.092 4.410 4.320 -0.002 0.000 0.192 325 K C 0.065 176.709 176.600 0.073 0.000 1.027 325 K CA -0.027 56.308 56.287 0.080 0.000 1.054 325 K CB 0.100 32.643 32.500 0.071 0.000 0.824 325 K HN 0.081 nan 8.250 nan 0.000 0.510 326 L N 1.571 122.852 121.223 0.097 0.000 2.559 326 L HA -0.047 4.291 4.340 -0.002 0.000 0.274 326 L C 1.420 178.300 176.870 0.017 0.000 1.205 326 L CA 0.434 55.309 54.840 0.059 0.000 0.907 326 L CB 0.370 42.478 42.059 0.081 0.000 1.153 326 L HN 0.161 nan 8.230 nan 0.000 0.490 327 R N 2.217 122.712 120.500 -0.009 0.000 2.287 327 R HA 0.216 4.554 4.340 -0.002 0.000 0.197 327 R C 0.407 176.672 176.300 -0.058 0.000 0.900 327 R CA -0.054 56.031 56.100 -0.026 0.000 1.052 327 R CB 0.690 30.980 30.300 -0.016 0.000 1.117 327 R HN 0.498 nan 8.270 nan 0.000 0.568 328 R N 1.006 121.465 120.500 -0.069 0.000 2.533 328 R HA 0.413 4.752 4.340 -0.002 0.000 0.288 328 R C -1.614 174.606 176.300 -0.132 0.000 1.039 328 R CA -0.395 55.647 56.100 -0.097 0.000 0.909 328 R CB 1.329 31.587 30.300 -0.070 0.000 1.195 328 R HN -0.059 nan 8.270 nan 0.000 0.438 329 I N 3.102 123.556 120.570 -0.194 0.000 2.418 329 I HA 0.250 4.419 4.170 -0.002 0.000 0.287 329 I C -0.852 175.151 176.117 -0.190 0.000 1.008 329 I CA -0.718 60.426 61.300 -0.260 0.000 1.104 329 I CB 1.977 39.682 38.000 -0.491 0.000 1.264 329 I HN 0.451 nan 8.210 nan 0.000 0.438 330 D N 7.357 127.679 120.400 -0.130 0.000 2.414 330 D HA 0.375 5.014 4.640 -0.002 0.000 0.232 330 D C -0.158 176.094 176.300 -0.080 0.000 1.070 330 D CA -0.171 53.765 54.000 -0.106 0.000 0.839 330 D CB 1.577 42.330 40.800 -0.079 0.000 1.079 330 D HN 0.453 nan 8.370 nan 0.000 0.521 331 L N 2.701 123.874 121.223 -0.083 0.000 3.066 331 L HA 0.129 4.468 4.340 -0.002 0.000 0.265 331 L C 0.774 177.577 176.870 -0.112 0.000 1.232 331 L CA -0.279 54.545 54.840 -0.027 0.000 1.031 331 L CB 0.312 42.421 42.059 0.083 0.000 1.379 331 L HN 0.271 nan 8.230 nan 0.000 0.563 332 S N -0.924 114.613 115.700 -0.272 0.000 2.579 332 S HA 0.098 4.567 4.470 -0.002 0.000 0.275 332 S C 0.833 175.272 174.600 -0.268 0.000 1.345 332 S CA -0.440 57.458 58.200 -0.504 0.000 1.031 332 S CB 0.517 62.952 63.200 -1.274 0.000 0.892 332 S HN 0.457 nan 8.310 nan 0.000 0.529 333 N N 1.489 120.073 118.700 -0.194 0.000 2.740 333 N HA -0.145 4.593 4.740 -0.002 0.000 0.248 333 N C -0.525 174.973 175.510 -0.020 0.000 1.062 333 N CA 0.707 53.729 53.050 -0.046 0.000 0.704 333 N CB -1.571 36.910 38.487 -0.009 0.000 0.968 333 N HN 0.706 nan 8.380 nan 0.000 0.547 334 N N 0.365 119.056 118.700 -0.015 0.000 2.786 334 N HA 0.319 5.058 4.740 -0.002 0.000 0.315 334 N C 0.305 175.827 175.510 0.021 0.000 1.359 334 N CA -0.158 52.897 53.050 0.009 0.000 0.846 334 N CB 0.265 38.763 38.487 0.018 0.000 1.117 334 N HN 0.099 nan 8.380 nan 0.000 0.541 335 Q N 0.522 120.337 119.800 0.025 0.000 2.333 335 Q HA 0.460 4.799 4.340 -0.002 0.000 0.365 335 Q C -0.881 175.137 176.000 0.031 0.000 0.882 335 Q CA -0.088 55.731 55.803 0.028 0.000 1.124 335 Q CB 0.373 29.124 28.738 0.022 0.000 1.345 335 Q HN 0.407 nan 8.270 nan 0.000 0.409 336 I N 1.256 121.850 120.570 0.040 0.000 2.517 336 I HA -0.026 4.143 4.170 -0.002 0.000 0.285 336 I C 1.008 177.151 176.117 0.044 0.000 1.106 336 I CA 0.375 61.702 61.300 0.046 0.000 1.402 336 I CB 0.974 39.015 38.000 0.069 0.000 1.399 336 I HN 0.363 nan 8.210 nan 0.000 0.535 337 S N 3.342 119.060 115.700 0.031 0.000 2.520 337 S HA 0.168 4.636 4.470 -0.002 0.000 0.219 337 S C 0.335 174.946 174.600 0.018 0.000 1.028 337 S CA -0.424 57.791 58.200 0.025 0.000 0.921 337 S CB 0.210 63.420 63.200 0.017 0.000 0.844 337 S HN 0.697 nan 8.310 nan 0.000 0.495 338 E N 0.467 120.675 120.200 0.012 0.000 2.263 338 E HA 0.612 4.961 4.350 -0.002 0.000 0.268 338 E C -1.948 174.645 176.600 -0.011 0.000 0.884 338 E CA -0.794 55.604 56.400 -0.004 0.000 0.766 338 E CB 1.300 30.993 29.700 -0.013 0.000 1.196 338 E HN 0.246 nan 8.360 nan 0.000 0.416 339 L N 3.227 124.435 121.223 -0.026 0.000 2.356 339 L HA 0.655 4.994 4.340 -0.002 0.000 0.277 339 L C -0.049 176.765 176.870 -0.094 0.000 0.996 339 L CA -0.688 54.117 54.840 -0.058 0.000 0.822 339 L CB 1.917 43.954 42.059 -0.036 0.000 1.256 339 L HN 0.669 nan 8.230 nan 0.000 0.413 340 A N 4.801 127.546 122.820 -0.125 0.000 2.445 340 A HA 0.441 4.760 4.320 -0.002 0.000 0.242 340 A C -1.451 176.044 177.584 -0.149 0.000 1.075 340 A CA -0.841 51.122 52.037 -0.123 0.000 0.777 340 A CB -0.127 18.798 19.000 -0.125 0.000 1.013 340 A HN 0.667 nan 8.150 nan 0.000 0.493 341 P HA -0.133 nan 4.420 nan 0.000 0.220 341 P C 0.203 177.440 177.300 -0.105 0.000 1.148 341 P CA 1.470 64.502 63.100 -0.112 0.000 0.803 341 P CB -0.051 31.599 31.700 -0.082 0.000 0.782 342 D N -0.919 119.419 120.400 -0.103 0.000 2.460 342 D HA 0.218 4.856 4.640 -0.002 0.000 0.229 342 D C 1.445 177.663 176.300 -0.135 0.000 1.170 342 D CA -0.390 53.562 54.000 -0.080 0.000 0.827 342 D CB -0.575 40.194 40.800 -0.051 0.000 0.973 342 D HN 0.023 nan 8.370 nan 0.000 0.496 343 A N 0.194 122.835 122.820 -0.299 0.000 1.940 343 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 343 A C 1.261 178.610 177.584 -0.391 0.000 1.176 343 A CA 0.859 52.590 52.037 -0.509 0.000 0.631 343 A CB -0.772 17.654 19.000 -0.957 0.000 0.814 343 A HN 0.347 nan 8.150 nan 0.000 0.446 344 F N -0.741 119.303 119.950 0.158 0.000 2.668 344 F HA 0.267 4.792 4.527 -0.002 0.000 0.301 344 F C 0.744 176.599 175.800 0.093 0.000 1.106 344 F CA -0.548 57.549 58.000 0.162 0.000 1.289 344 F CB 0.099 39.182 39.000 0.138 0.000 1.006 344 F HN 0.176 nan 8.300 nan 0.000 0.535 345 Q N 1.085 120.979 119.800 0.155 0.000 2.300 345 Q HA 0.313 4.652 4.340 -0.002 0.000 0.280 345 Q C 1.287 177.348 176.000 0.101 0.000 1.033 345 Q CA 1.253 57.114 55.803 0.097 0.000 0.903 345 Q CB 0.663 29.426 28.738 0.041 0.000 1.195 345 Q HN 0.648 nan 8.270 nan 0.000 0.386 346 G N 3.388 112.239 108.800 0.084 0.000 2.176 346 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.253 346 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.253 346 G C 0.095 175.052 174.900 0.095 0.000 0.979 346 G CA 0.121 45.271 45.100 0.084 0.000 0.641 346 G HN 0.605 nan 8.290 nan 0.000 0.530 347 L N 1.218 122.504 121.223 0.105 0.000 2.391 347 L HA 0.297 4.636 4.340 -0.002 0.000 0.249 347 L C 2.088 178.995 176.870 0.061 0.000 1.308 347 L CA -0.505 54.395 54.840 0.100 0.000 1.209 347 L CB 0.013 42.150 42.059 0.130 0.000 1.401 347 L HN 0.162 nan 8.230 nan 0.000 0.416 348 R N -0.235 120.319 120.500 0.089 0.000 2.237 348 R HA -0.052 4.286 4.340 -0.002 0.000 0.219 348 R C 1.447 177.810 176.300 0.104 0.000 1.080 348 R CA 0.787 56.965 56.100 0.130 0.000 0.995 348 R CB 0.160 30.580 30.300 0.201 0.000 0.875 348 R HN 0.447 nan 8.270 nan 0.000 0.462 349 S N 0.385 116.127 115.700 0.070 0.000 2.524 349 S HA 0.074 4.543 4.470 -0.002 0.000 0.215 349 S C 0.292 174.903 174.600 0.018 0.000 0.986 349 S CA -0.488 57.741 58.200 0.049 0.000 0.911 349 S CB 0.222 63.451 63.200 0.049 0.000 0.805 349 S HN 0.086 nan 8.310 nan 0.000 0.501 350 L N 3.389 124.613 121.223 0.002 0.000 2.628 350 L HA 0.079 4.417 4.340 -0.002 0.000 0.274 350 L C 0.704 177.536 176.870 -0.065 0.000 1.209 350 L CA 0.575 55.387 54.840 -0.046 0.000 0.930 350 L CB 0.252 42.263 42.059 -0.079 0.000 1.183 350 L HN 0.003 nan 8.230 nan 0.000 0.492 351 N N 1.277 119.934 118.700 -0.071 0.000 2.463 351 N HA 0.060 4.798 4.740 -0.002 0.000 0.183 351 N C -0.244 175.204 175.510 -0.104 0.000 1.064 351 N CA 0.512 53.519 53.050 -0.072 0.000 0.879 351 N CB 0.496 38.954 38.487 -0.049 0.000 1.148 351 N HN 0.589 nan 8.380 nan 0.000 0.451 352 S N 0.816 116.445 115.700 -0.118 0.000 2.647 352 S HA 0.514 4.983 4.470 -0.002 0.000 0.300 352 S C -1.671 172.822 174.600 -0.179 0.000 1.129 352 S CA -0.654 57.467 58.200 -0.131 0.000 1.029 352 S CB 0.867 64.013 63.200 -0.089 0.000 1.007 352 S HN 0.023 nan 8.310 nan 0.000 0.484 353 L N 6.120 127.215 121.223 -0.214 0.000 2.345 353 L HA 0.653 4.991 4.340 -0.002 0.000 0.274 353 L C -1.345 175.420 176.870 -0.174 0.000 0.999 353 L CA -0.448 54.227 54.840 -0.274 0.000 0.849 353 L CB 1.369 43.177 42.059 -0.418 0.000 1.220 353 L HN 0.562 nan 8.230 nan 0.000 0.422 354 V N 7.189 127.025 119.914 -0.130 0.000 2.334 354 V HA 0.371 4.490 4.120 -0.002 0.000 0.281 354 V C 0.575 176.612 176.094 -0.095 0.000 1.016 354 V CA -0.182 62.079 62.300 -0.064 0.000 0.832 354 V CB 1.312 33.104 31.823 -0.051 0.000 0.999 354 V HN 0.715 nan 8.190 nan 0.000 0.439 355 L N 4.801 126.009 121.223 -0.025 0.000 3.135 355 L HA 0.299 4.638 4.340 -0.002 0.000 0.279 355 L C 0.388 177.278 176.870 0.033 0.000 1.200 355 L CA -0.385 54.467 54.840 0.019 0.000 1.016 355 L CB 0.314 42.451 42.059 0.131 0.000 1.391 355 L HN 0.762 nan 8.230 nan 0.000 0.588 356 Y N -0.443 119.894 120.300 0.062 0.000 2.457 356 Y HA 0.499 5.047 4.550 -0.002 0.000 0.341 356 Y C 1.230 177.169 175.900 0.064 0.000 1.240 356 Y CA -0.590 57.550 58.100 0.067 0.000 1.437 356 Y CB -0.022 38.472 38.460 0.058 0.000 1.328 356 Y HN 0.126 nan 8.280 nan 0.000 0.588 357 G N 2.331 111.306 108.800 0.291 0.000 2.333 357 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.296 357 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.296 357 G C -0.408 174.543 174.900 0.086 0.000 1.059 357 G CA 0.202 45.419 45.100 0.195 0.000 1.050 357 G HN 0.865 nan 8.290 nan 0.000 0.508 358 N N -0.979 117.772 118.700 0.085 0.000 3.255 358 N HA 0.570 5.309 4.740 -0.002 0.000 0.359 358 N C 0.446 175.995 175.510 0.065 0.000 1.463 358 N CA -0.663 52.425 53.050 0.063 0.000 0.695 358 N CB 0.804 39.329 38.487 0.063 0.000 1.581 358 N HN 0.065 nan 8.380 nan 0.000 0.622 359 K N 0.741 121.175 120.400 0.057 0.000 2.758 359 K HA 0.368 4.687 4.320 -0.002 0.000 0.208 359 K C -0.348 176.281 176.600 0.048 0.000 1.091 359 K CA -0.226 56.089 56.287 0.046 0.000 1.059 359 K CB 0.254 32.774 32.500 0.034 0.000 0.801 359 K HN 0.369 nan 8.250 nan 0.000 0.470 360 I N 1.726 122.334 120.570 0.064 0.000 2.529 360 I HA 0.029 4.198 4.170 -0.002 0.000 0.284 360 I C 0.787 176.939 176.117 0.058 0.000 1.082 360 I CA 0.855 62.194 61.300 0.066 0.000 1.406 360 I CB 1.241 39.297 38.000 0.093 0.000 1.405 360 I HN 0.388 nan 8.210 nan 0.000 0.548 361 T N 3.699 118.279 114.554 0.042 0.000 2.999 361 T HA 0.235 4.584 4.350 -0.002 0.000 0.247 361 T C 0.297 175.016 174.700 0.031 0.000 1.012 361 T CA -0.202 61.918 62.100 0.032 0.000 1.048 361 T CB 0.219 69.098 68.868 0.018 0.000 1.020 361 T HN 0.740 nan 8.240 nan 0.000 0.478 362 E N 0.813 121.029 120.200 0.027 0.000 2.412 362 E HA 0.571 4.920 4.350 -0.002 0.000 0.279 362 E C -1.683 174.922 176.600 0.009 0.000 0.984 362 E CA -1.190 55.221 56.400 0.019 0.000 0.788 362 E CB 1.463 31.164 29.700 0.000 0.000 1.277 362 E HN 0.193 nan 8.360 nan 0.000 0.455 363 L N 1.821 123.039 121.223 -0.008 0.000 2.295 363 L HA 0.501 4.839 4.340 -0.002 0.000 0.285 363 L C -1.996 174.818 176.870 -0.093 0.000 1.035 363 L CA -2.113 52.692 54.840 -0.059 0.000 0.806 363 L CB 0.969 42.975 42.059 -0.088 0.000 1.214 363 L HN 0.452 nan 8.230 nan 0.000 0.426 364 P HA 0.031 nan 4.420 nan 0.000 0.272 364 P C -0.698 176.529 177.300 -0.122 0.000 1.223 364 P CA -0.599 62.442 63.100 -0.098 0.000 0.784 364 P CB 0.766 32.410 31.700 -0.093 0.000 0.923 365 K N 1.437 121.782 120.400 -0.092 0.000 2.530 365 K HA -0.017 4.302 4.320 -0.002 0.000 0.280 365 K C 0.232 176.777 176.600 -0.091 0.000 1.004 365 K CA 1.006 57.241 56.287 -0.086 0.000 1.071 365 K CB -0.461 32.004 32.500 -0.059 0.000 0.876 365 K HN 0.524 nan 8.250 nan 0.000 0.487 366 S N 1.595 117.241 115.700 -0.091 0.000 2.765 366 S HA -0.171 4.297 4.470 -0.002 0.000 0.266 366 S C 0.720 175.263 174.600 -0.095 0.000 1.302 366 S CA 0.679 58.839 58.200 -0.067 0.000 1.274 366 S CB -1.382 61.793 63.200 -0.041 0.000 1.559 366 S HN 0.739 nan 8.310 nan 0.000 0.658 367 L N 1.038 122.135 121.223 -0.211 0.000 2.051 367 L HA 0.044 4.383 4.340 -0.002 0.000 0.214 367 L C 1.228 177.974 176.870 -0.207 0.000 1.076 367 L CA 2.236 56.885 54.840 -0.319 0.000 0.758 367 L CB -0.465 41.208 42.059 -0.644 0.000 0.890 367 L HN 0.555 nan 8.230 nan 0.000 0.433 368 F N -0.790 119.223 119.950 0.105 0.000 2.750 368 F HA 0.266 4.792 4.527 -0.002 0.000 0.297 368 F C 0.868 176.645 175.800 -0.040 0.000 1.138 368 F CA -0.653 57.380 58.000 0.055 0.000 1.346 368 F CB -0.227 38.817 39.000 0.074 0.000 0.965 368 F HN 0.044 nan 8.300 nan 0.000 0.514 369 E N 0.754 120.991 120.200 0.063 0.000 2.376 369 E HA 0.291 4.640 4.350 -0.002 0.000 0.266 369 E C 1.205 177.698 176.600 -0.178 0.000 1.009 369 E CA 0.731 57.105 56.400 -0.043 0.000 0.902 369 E CB 0.655 30.346 29.700 -0.014 0.000 0.972 369 E HN 0.538 nan 8.360 nan 0.000 0.439 370 G N 3.999 112.481 108.800 -0.529 0.000 2.162 370 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.260 370 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.260 370 G C 0.353 174.693 174.900 -0.933 0.000 0.976 370 G CA 0.236 44.737 45.100 -0.999 0.000 0.655 370 G HN 0.548 nan 8.290 nan 0.000 0.533 371 L N 1.018 121.877 121.223 -0.607 0.000 2.583 371 L HA 0.377 4.716 4.340 -0.002 0.000 0.239 371 L C 1.670 178.387 176.870 -0.256 0.000 1.347 371 L CA -0.592 54.070 54.840 -0.296 0.000 1.246 371 L CB -0.633 41.349 42.059 -0.129 0.000 1.496 371 L HN 0.207 nan 8.230 nan 0.000 0.413 372 F N -0.640 119.322 119.950 0.021 0.000 2.269 372 F HA -0.164 4.362 4.527 -0.002 0.000 0.301 372 F C 2.279 178.083 175.800 0.006 0.000 1.082 372 F CA 0.755 58.764 58.000 0.015 0.000 1.360 372 F CB -0.032 38.996 39.000 0.047 0.000 1.041 372 F HN 0.282 nan 8.300 nan 0.000 0.512 373 S N -0.095 115.683 115.700 0.131 0.000 2.593 373 S HA 0.095 4.563 4.470 -0.002 0.000 0.217 373 S C 0.523 175.122 174.600 -0.001 0.000 0.966 373 S CA -0.300 57.939 58.200 0.066 0.000 0.914 373 S CB -0.235 62.996 63.200 0.053 0.000 0.776 373 S HN 0.040 nan 8.310 nan 0.000 0.523 374 L N 2.570 123.767 121.223 -0.044 0.000 2.559 374 L HA 0.037 4.376 4.340 -0.002 0.000 0.274 374 L C 0.990 177.800 176.870 -0.100 0.000 1.205 374 L CA 1.012 55.789 54.840 -0.105 0.000 0.907 374 L CB 0.408 42.362 42.059 -0.175 0.000 1.153 374 L HN 0.139 nan 8.230 nan 0.000 0.490 375 Q N 4.027 123.765 119.800 -0.103 0.000 2.391 375 Q HA 0.304 4.643 4.340 -0.002 0.000 0.243 375 Q C -0.464 175.460 176.000 -0.125 0.000 0.874 375 Q CA 0.064 55.810 55.803 -0.095 0.000 0.950 375 Q CB 0.835 29.533 28.738 -0.067 0.000 1.103 375 Q HN 0.635 nan 8.270 nan 0.000 0.544 376 L N 1.256 122.393 121.223 -0.144 0.000 2.406 376 L HA 0.505 4.843 4.340 -0.002 0.000 0.272 376 L C -2.003 174.752 176.870 -0.192 0.000 0.980 376 L CA -1.014 53.738 54.840 -0.146 0.000 0.831 376 L CB 1.689 43.688 42.059 -0.100 0.000 1.253 376 L HN -0.014 nan 8.230 nan 0.000 0.406 377 L N 6.384 127.475 121.223 -0.219 0.000 2.415 377 L HA 0.543 4.882 4.340 -0.002 0.000 0.268 377 L C -1.601 175.184 176.870 -0.143 0.000 0.984 377 L CA -0.135 54.549 54.840 -0.260 0.000 0.853 377 L CB 1.534 43.333 42.059 -0.435 0.000 1.215 377 L HN 0.537 nan 8.230 nan 0.000 0.419 378 L N 6.665 127.860 121.223 -0.047 0.000 2.277 378 L HA 0.419 4.758 4.340 -0.002 0.000 0.284 378 L C 0.344 177.300 176.870 0.143 0.000 1.028 378 L CA -0.187 54.701 54.840 0.079 0.000 0.835 378 L CB 1.332 43.502 42.059 0.185 0.000 1.215 378 L HN 0.668 nan 8.230 nan 0.000 0.425 379 L N 2.622 123.939 121.223 0.156 0.000 2.906 379 L HA 0.153 4.491 4.340 -0.002 0.000 0.255 379 L C 0.798 177.797 176.870 0.215 0.000 1.166 379 L CA -0.297 54.663 54.840 0.200 0.000 0.977 379 L CB 0.086 42.279 42.059 0.225 0.000 1.313 379 L HN 0.698 nan 8.230 nan 0.000 0.549 380 N N 1.635 120.471 118.700 0.226 0.000 2.344 380 N HA -0.007 4.732 4.740 -0.002 0.000 0.236 380 N C 0.721 176.368 175.510 0.228 0.000 1.279 380 N CA 0.811 53.999 53.050 0.231 0.000 0.882 380 N CB 0.800 39.420 38.487 0.223 0.000 1.110 380 N HN 0.079 nan 8.380 nan 0.000 0.436 381 A N -0.261 122.667 122.820 0.179 0.000 2.800 381 A HA -0.212 4.106 4.320 -0.002 0.000 0.292 381 A C -0.402 177.261 177.584 0.131 0.000 1.474 381 A CA 0.496 52.620 52.037 0.144 0.000 0.744 381 A CB -2.205 16.904 19.000 0.182 0.000 1.044 381 A HN 0.863 nan 8.150 nan 0.000 0.489 382 N N -0.784 117.981 118.700 0.107 0.000 3.061 382 N HA 0.526 5.265 4.740 -0.002 0.000 0.346 382 N C 0.368 175.911 175.510 0.055 0.000 1.392 382 N CA -0.439 52.666 53.050 0.091 0.000 0.762 382 N CB 0.695 39.252 38.487 0.116 0.000 1.367 382 N HN 0.395 nan 8.380 nan 0.000 0.607 383 K N 0.706 121.136 120.400 0.049 0.000 2.726 383 K HA 0.444 4.762 4.320 -0.002 0.000 0.209 383 K C -0.316 176.301 176.600 0.027 0.000 1.082 383 K CA -0.113 56.190 56.287 0.026 0.000 1.081 383 K CB 0.145 32.657 32.500 0.021 0.000 0.830 383 K HN 0.357 nan 8.250 nan 0.000 0.470 384 I N 3.376 123.972 120.570 0.045 0.000 2.587 384 I HA -0.091 4.077 4.170 -0.002 0.000 0.284 384 I C 0.349 176.485 176.117 0.031 0.000 1.134 384 I CA -0.139 61.194 61.300 0.055 0.000 1.410 384 I CB -0.065 37.995 38.000 0.101 0.000 1.392 384 I HN 0.346 nan 8.210 nan 0.000 0.545 388 R N 0.803 121.241 120.500 -0.103 0.000 2.623 388 R HA 0.096 4.435 4.340 -0.002 0.000 0.271 388 R C 1.057 177.262 176.300 -0.158 0.000 1.043 388 R CA -0.156 55.874 56.100 -0.116 0.000 1.083 388 R CB 1.219 31.450 30.300 -0.115 0.000 0.974 388 R HN 0.529 nan 8.270 nan 0.000 0.436 389 V N 2.300 122.137 119.914 -0.128 0.000 2.407 389 V HA -0.220 3.898 4.120 -0.002 0.000 0.248 389 V C 1.328 177.348 176.094 -0.124 0.000 1.055 389 V CA 2.539 64.756 62.300 -0.139 0.000 1.049 389 V CB -0.430 31.312 31.823 -0.134 0.000 0.662 389 V HN 0.939 nan 8.190 nan 0.000 0.455 390 D N 0.073 120.410 120.400 -0.106 0.000 2.338 390 D HA 0.121 4.760 4.640 -0.002 0.000 0.239 390 D C 1.709 177.935 176.300 -0.122 0.000 1.095 390 D CA 0.865 54.820 54.000 -0.076 0.000 0.888 390 D CB -0.056 40.719 40.800 -0.042 0.000 0.899 390 D HN 0.491 nan 8.370 nan 0.000 0.525 391 A N 0.186 122.837 122.820 -0.281 0.000 1.940 391 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 391 A C 1.284 178.674 177.584 -0.324 0.000 1.176 391 A CA 0.772 52.543 52.037 -0.443 0.000 0.631 391 A CB -0.756 17.735 19.000 -0.848 0.000 0.814 391 A HN 0.357 nan 8.150 nan 0.000 0.446 392 F N -1.007 119.039 119.950 0.160 0.000 2.791 392 F HA 0.255 4.780 4.527 -0.002 0.000 0.308 392 F C 1.590 177.413 175.800 0.038 0.000 1.138 392 F CA -0.104 57.963 58.000 0.112 0.000 1.294 392 F CB -0.013 39.042 39.000 0.091 0.000 0.975 392 F HN 0.237 nan 8.300 nan 0.000 0.512 393 Q N 1.128 121.006 119.800 0.129 0.000 2.156 393 Q HA -0.245 4.093 4.340 -0.002 0.000 0.211 393 Q C 0.797 176.803 176.000 0.011 0.000 0.995 393 Q CA 2.235 58.095 55.803 0.095 0.000 0.877 393 Q CB 0.051 28.836 28.738 0.078 0.000 0.920 393 Q HN 0.322 nan 8.270 nan 0.000 0.416 394 D N -0.567 119.795 120.400 -0.064 0.000 2.368 394 D HA 0.113 4.751 4.640 -0.002 0.000 0.218 394 D C -0.107 175.959 176.300 -0.390 0.000 1.112 394 D CA 0.131 54.015 54.000 -0.194 0.000 0.834 394 D CB 0.385 41.123 40.800 -0.103 0.000 0.953 394 D HN 0.291 nan 8.370 nan 0.000 0.505 395 L N 1.448 122.484 121.223 -0.311 0.000 2.998 395 L HA 0.135 4.473 4.340 -0.002 0.000 0.234 395 L C 1.235 178.039 176.870 -0.110 0.000 1.350 395 L CA -0.209 54.537 54.840 -0.157 0.000 1.202 395 L CB -0.209 41.817 42.059 -0.055 0.000 1.583 395 L HN -0.023 nan 8.230 nan 0.000 0.456 396 H N -0.220 118.919 119.070 0.115 0.000 2.524 396 H HA 0.036 4.590 4.556 -0.002 0.000 0.282 396 H C 1.021 176.377 175.328 0.046 0.000 1.016 396 H CA 0.678 56.777 56.048 0.086 0.000 1.270 396 H CB 0.263 30.084 29.762 0.099 0.000 1.394 396 H HN 0.455 nan 8.280 nan 0.000 0.568 397 N N 0.690 119.457 118.700 0.112 0.000 2.235 397 N HA 0.017 4.755 4.740 -0.002 0.000 0.209 397 N C 0.123 175.627 175.510 -0.009 0.000 1.122 397 N CA -0.135 52.949 53.050 0.057 0.000 0.845 397 N CB 0.673 39.198 38.487 0.063 0.000 1.004 397 N HN 0.126 nan 8.380 nan 0.000 0.499 398 L N 2.651 123.849 121.223 -0.041 0.000 2.418 398 L HA 0.085 4.424 4.340 -0.002 0.000 0.274 398 L C 1.322 178.127 176.870 -0.107 0.000 1.135 398 L CA 0.141 54.915 54.840 -0.110 0.000 0.870 398 L CB 0.629 42.579 42.059 -0.182 0.000 1.154 398 L HN 0.103 nan 8.230 nan 0.000 0.462 399 N N 4.377 123.010 118.700 -0.112 0.000 2.368 399 N HA 0.038 4.777 4.740 -0.002 0.000 0.178 399 N C -0.419 175.003 175.510 -0.145 0.000 1.076 399 N CA 0.120 53.105 53.050 -0.108 0.000 0.889 399 N CB 0.181 38.621 38.487 -0.077 0.000 1.040 399 N HN 0.402 nan 8.380 nan 0.000 0.463 400 L N 0.759 121.881 121.223 -0.168 0.000 2.439 400 L HA 0.616 4.954 4.340 -0.002 0.000 0.270 400 L C -1.927 174.806 176.870 -0.229 0.000 0.972 400 L CA -0.945 53.779 54.840 -0.193 0.000 0.836 400 L CB 1.704 43.678 42.059 -0.142 0.000 1.255 400 L HN 0.023 nan 8.230 nan 0.000 0.404 401 L N 3.964 125.024 121.223 -0.271 0.000 2.362 401 L HA 0.793 5.132 4.340 -0.002 0.000 0.275 401 L C -0.743 176.032 176.870 -0.158 0.000 0.998 401 L CA 0.163 54.834 54.840 -0.281 0.000 0.820 401 L CB 2.043 43.839 42.059 -0.438 0.000 1.270 401 L HN 0.696 nan 8.230 nan 0.000 0.415 402 S N 4.942 120.615 115.700 -0.045 0.000 2.552 402 S HA 0.598 5.067 4.470 -0.002 0.000 0.314 402 S C 0.000 174.691 174.600 0.151 0.000 1.099 402 S CA -0.528 57.732 58.200 0.100 0.000 1.070 402 S CB 0.699 63.998 63.200 0.166 0.000 0.998 402 S HN 0.707 nan 8.310 nan 0.000 0.474 403 L N 4.450 125.804 121.223 0.218 0.000 2.959 403 L HA 0.367 4.705 4.340 -0.002 0.000 0.259 403 L C 0.046 177.063 176.870 0.245 0.000 1.185 403 L CA -0.456 54.533 54.840 0.248 0.000 0.998 403 L CB -0.032 42.210 42.059 0.305 0.000 1.337 403 L HN 0.731 nan 8.230 nan 0.000 0.555 404 Y N 2.235 122.616 120.300 0.136 0.000 2.811 404 Y HA -0.065 4.484 4.550 -0.002 0.000 0.334 404 Y C 0.797 176.729 175.900 0.054 0.000 1.247 404 Y CA 0.418 58.575 58.100 0.095 0.000 1.526 404 Y CB 0.241 38.741 38.460 0.067 0.000 1.284 404 Y HN 0.252 nan 8.280 nan 0.000 0.586 405 D N 3.520 123.621 120.400 -0.498 0.000 2.848 405 D HA -0.240 4.399 4.640 -0.002 0.000 0.245 405 D C -1.385 174.850 176.300 -0.108 0.000 1.122 405 D CA 0.849 54.636 54.000 -0.354 0.000 0.769 405 D CB -1.083 39.547 40.800 -0.284 0.000 1.025 405 D HN 0.748 nan 8.370 nan 0.000 0.423 406 N N 0.289 118.922 118.700 -0.112 0.000 3.439 406 N HA 0.389 5.127 4.740 -0.002 0.000 0.343 406 N C -0.039 175.412 175.510 -0.098 0.000 1.597 406 N CA -0.601 52.420 53.050 -0.050 0.000 0.733 406 N CB 0.792 39.289 38.487 0.018 0.000 1.973 406 N HN 0.045 nan 8.380 nan 0.000 0.646 407 K N 1.038 121.394 120.400 -0.073 0.000 2.861 407 K HA 0.407 4.726 4.320 -0.002 0.000 0.210 407 K C -0.492 176.040 176.600 -0.114 0.000 1.112 407 K CA -0.103 56.127 56.287 -0.096 0.000 1.076 407 K CB 0.239 32.707 32.500 -0.052 0.000 0.853 407 K HN 0.287 nan 8.250 nan 0.000 0.463 408 L N 1.505 122.622 121.223 -0.177 0.000 2.360 408 L HA 0.101 4.439 4.340 -0.002 0.000 0.276 408 L C 1.388 178.114 176.870 -0.240 0.000 1.121 408 L CA 0.142 54.891 54.840 -0.150 0.000 0.845 408 L CB 0.836 42.841 42.059 -0.089 0.000 1.143 408 L HN 0.252 nan 8.230 nan 0.000 0.452 409 Q N 0.860 120.640 119.800 -0.035 0.000 2.391 409 Q HA 0.096 4.434 4.340 -0.002 0.000 0.211 409 Q C 0.329 176.487 176.000 0.263 0.000 0.908 409 Q CA 0.437 56.273 55.803 0.056 0.000 0.920 409 Q CB 0.969 29.736 28.738 0.049 0.000 1.056 409 Q HN 0.711 nan 8.270 nan 0.000 0.523 410 T N -0.516 114.210 114.554 0.286 0.000 2.840 410 T HA 0.556 4.904 4.350 -0.002 0.000 0.317 410 T C -1.890 172.993 174.700 0.305 0.000 1.401 410 T CA -0.586 61.704 62.100 0.317 0.000 1.028 410 T CB 1.186 70.176 68.868 0.205 0.000 1.317 410 T HN 0.019 nan 8.240 nan 0.000 0.495 411 I N 2.666 123.402 120.570 0.278 0.000 2.447 411 I HA 0.583 4.751 4.170 -0.002 0.000 0.287 411 I C 0.513 176.835 176.117 0.343 0.000 1.023 411 I CA -1.234 60.217 61.300 0.251 0.000 1.083 411 I CB 1.756 39.859 38.000 0.171 0.000 1.245 411 I HN 0.812 nan 8.210 nan 0.000 0.434 412 A N 6.312 129.205 122.820 0.121 0.000 2.477 412 A HA 0.145 4.463 4.320 -0.002 0.000 0.246 412 A C 0.319 177.676 177.584 -0.379 0.000 1.078 412 A CA -0.111 51.917 52.037 -0.015 0.000 0.770 412 A CB 0.228 19.181 19.000 -0.078 0.000 1.011 412 A HN 0.794 nan 8.150 nan 0.000 0.494 413 K N 1.468 121.476 120.400 -0.653 0.000 2.484 413 K HA 0.269 4.588 4.320 -0.002 0.000 0.280 413 K C 1.219 177.293 176.600 -0.877 0.000 1.013 413 K CA 1.220 56.638 56.287 -1.448 0.000 1.029 413 K CB -0.098 31.923 32.500 -0.797 0.000 0.902 413 K HN 1.557 nan 8.250 nan 0.000 0.481 414 G N 2.572 110.794 108.800 -0.964 0.000 2.232 414 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.226 414 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.226 414 G C 0.942 175.638 174.900 -0.339 0.000 0.996 414 G CA 0.380 45.197 45.100 -0.473 0.000 0.626 414 G HN 0.664 nan 8.290 nan 0.000 0.509 415 T N 0.319 114.603 114.554 -0.450 0.000 2.803 415 T HA 0.033 4.381 4.350 -0.002 0.000 0.269 415 T C 1.824 176.662 174.700 0.230 0.000 1.052 415 T CA 1.525 63.529 62.100 -0.160 0.000 1.136 415 T CB -0.300 68.450 68.868 -0.197 0.000 0.864 415 T HN 0.502 nan 8.240 nan 0.000 0.467 416 F N 0.590 120.499 119.950 -0.068 0.000 2.749 416 F HA 0.142 4.668 4.527 -0.002 0.000 0.300 416 F C 2.572 178.400 175.800 0.046 0.000 1.103 416 F CA -0.692 57.304 58.000 -0.006 0.000 1.342 416 F CB -0.070 38.747 39.000 -0.304 0.000 1.098 416 F HN 0.058 nan 8.300 nan 0.000 0.586 417 S N 1.492 117.292 115.700 0.165 0.000 2.381 417 S HA -0.203 4.266 4.470 -0.002 0.000 0.230 417 S C -0.615 174.107 174.600 0.204 0.000 1.052 417 S CA 1.732 60.023 58.200 0.153 0.000 1.068 417 S CB -1.312 61.919 63.200 0.052 0.000 0.918 417 S HN 0.268 nan 8.310 nan 0.000 0.448 418 P HA 0.057 nan 4.420 nan 0.000 0.230 418 P C 0.036 177.530 177.300 0.324 0.000 1.158 418 P CA 0.662 63.951 63.100 0.315 0.000 0.769 418 P CB -0.082 31.783 31.700 0.275 0.000 0.807 419 L N 0.345 121.712 121.223 0.239 0.000 2.583 419 L HA 0.254 4.593 4.340 -0.002 0.000 0.239 419 L C 2.045 178.997 176.870 0.137 0.000 1.347 419 L CA -0.250 54.680 54.840 0.149 0.000 1.246 419 L CB -0.250 41.845 42.059 0.059 0.000 1.496 419 L HN -0.024 nan 8.230 nan 0.000 0.413 420 R N 1.645 122.238 120.500 0.155 0.000 2.096 420 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 420 R C 1.693 178.029 176.300 0.059 0.000 1.127 420 R CA 1.724 57.887 56.100 0.105 0.000 0.968 420 R CB 0.132 30.486 30.300 0.090 0.000 0.861 420 R HN 0.534 nan 8.270 nan 0.000 0.440 421 A N 0.511 123.359 122.820 0.047 0.000 2.308 421 A HA 0.189 4.507 4.320 -0.002 0.000 0.217 421 A C 0.513 178.081 177.584 -0.027 0.000 1.216 421 A CA -0.499 51.543 52.037 0.009 0.000 0.864 421 A CB -0.047 18.960 19.000 0.011 0.000 0.902 421 A HN 0.309 nan 8.150 nan 0.000 0.499 422 I N 0.458 121.008 120.570 -0.033 0.000 2.741 422 I HA -0.045 4.124 4.170 -0.002 0.000 0.288 422 I C 0.974 177.041 176.117 -0.083 0.000 1.192 422 I CA 0.977 62.229 61.300 -0.080 0.000 1.426 422 I CB 0.624 38.568 38.000 -0.093 0.000 1.367 422 I HN 0.407 nan 8.210 nan 0.000 0.563 423 Q N 3.334 123.070 119.800 -0.106 0.000 2.210 423 Q HA 0.247 4.585 4.340 -0.002 0.000 0.252 423 Q C -0.493 175.429 176.000 -0.130 0.000 0.811 423 Q CA 0.171 55.913 55.803 -0.102 0.000 0.953 423 Q CB 0.876 29.566 28.738 -0.082 0.000 1.136 423 Q HN 0.705 nan 8.270 nan 0.000 0.491 424 T N 0.721 115.169 114.554 -0.176 0.000 2.921 424 T HA 0.570 4.919 4.350 -0.002 0.000 0.297 424 T C -0.874 173.628 174.700 -0.330 0.000 1.013 424 T CA -0.357 61.588 62.100 -0.259 0.000 0.990 424 T CB 1.661 70.355 68.868 -0.290 0.000 1.023 424 T HN -0.015 nan 8.240 nan 0.000 0.447 425 M N 3.243 122.636 119.600 -0.344 0.000 2.263 425 M HA 0.359 4.838 4.480 -0.002 0.000 0.295 425 M C -1.196 174.918 176.300 -0.310 0.000 1.028 425 M CA -0.759 54.353 55.300 -0.314 0.000 0.921 425 M CB 1.759 34.254 32.600 -0.176 0.000 1.601 425 M HN 0.587 nan 8.290 nan 0.000 0.440 426 H N 5.703 124.778 119.070 0.008 0.000 2.597 426 H HA 0.376 4.931 4.556 -0.002 0.000 0.303 426 H C 0.073 175.518 175.328 0.195 0.000 1.057 426 H CA -0.202 55.892 56.048 0.077 0.000 1.261 426 H CB 1.157 30.919 29.762 0.001 0.000 1.397 426 H HN 0.700 nan 8.280 nan 0.000 0.461 427 L N 1.074 122.521 121.223 0.372 0.000 2.920 427 L HA 0.344 4.682 4.340 -0.002 0.000 0.257 427 L C 1.296 178.429 176.870 0.439 0.000 1.150 427 L CA -0.083 55.001 54.840 0.407 0.000 0.959 427 L CB 0.573 42.859 42.059 0.378 0.000 1.321 427 L HN 0.423 nan 8.230 nan 0.000 0.555 428 A N -0.367 122.704 122.820 0.417 0.000 2.267 428 A HA 0.343 4.662 4.320 -0.002 0.000 0.271 428 A C 0.353 177.874 177.584 -0.105 0.000 1.131 428 A CA -0.026 52.177 52.037 0.277 0.000 0.818 428 A CB 0.247 19.451 19.000 0.340 0.000 1.118 428 A HN 0.349 nan 8.150 nan 0.000 0.501 429 Q N -0.381 119.304 119.800 -0.192 0.000 2.463 429 Q HA -0.145 4.193 4.340 -0.002 0.000 0.299 429 Q C -0.935 174.867 176.000 -0.330 0.000 1.353 429 Q CA 0.907 56.493 55.803 -0.360 0.000 0.828 429 Q CB -1.807 26.487 28.738 -0.741 0.000 1.157 429 Q HN 0.732 nan 8.270 nan 0.000 0.436 430 N N 0.750 119.262 118.700 -0.314 0.000 2.225 430 N HA 0.322 5.060 4.740 -0.002 0.000 0.298 430 N C -2.491 172.717 175.510 -0.504 0.000 1.076 430 N CA -1.312 51.430 53.050 -0.513 0.000 0.792 430 N CB 2.109 40.035 38.487 -0.936 0.000 1.498 430 N HN -0.175 nan 8.380 nan 0.000 0.474 431 P HA 0.177 nan 4.420 nan 0.000 0.218 431 P C -0.459 176.756 177.300 -0.142 0.000 1.793 431 P CA -0.153 62.829 63.100 -0.197 0.000 0.941 431 P CB -1.015 30.608 31.700 -0.127 0.000 1.919 432 F N 1.145 121.104 119.950 0.015 0.000 2.602 432 F HA 0.045 4.570 4.527 -0.002 0.000 0.385 432 F C 1.527 177.332 175.800 0.008 0.000 1.063 432 F CA -0.135 57.880 58.000 0.025 0.000 1.233 432 F CB 0.225 39.249 39.000 0.041 0.000 1.067 432 F HN 0.035 nan 8.300 nan 0.000 0.564 433 I N 3.997 124.709 120.570 0.237 0.000 2.312 433 I HA 0.135 4.303 4.170 -0.002 0.000 0.290 433 I C -0.501 175.675 176.117 0.098 0.000 1.008 433 I CA -0.386 60.986 61.300 0.120 0.000 1.226 433 I CB 0.937 38.994 38.000 0.095 0.000 1.371 433 I HN 0.588 nan 8.210 nan 0.000 0.468 434 c N 5.239 123.812 118.600 -0.045 0.000 2.861 434 c HA 0.164 4.733 4.570 -0.002 0.000 0.542 434 c C 0.670 174.595 174.090 -0.276 0.000 1.074 434 c CA -0.723 55.438 56.329 -0.280 0.000 1.232 434 c CB -2.307 39.753 42.510 -0.751 0.000 1.433 434 c HN 0.725 nan 8.230 nan 0.000 0.606 435 D N -0.267 120.145 120.400 0.021 0.000 2.539 435 D HA 0.177 4.815 4.640 -0.002 0.000 0.276 435 D C 1.451 177.842 176.300 0.152 0.000 1.206 435 D CA -0.767 53.269 54.000 0.059 0.000 1.081 435 D CB -0.110 40.753 40.800 0.105 0.000 1.142 435 D HN 0.350 nan 8.370 nan 0.000 0.595 436 c N -1.691 116.915 118.600 0.010 0.000 2.410 436 c HA -0.083 4.486 4.570 -0.002 0.000 0.281 436 c C 2.111 176.176 174.090 -0.041 0.000 1.318 436 c CA 0.830 57.135 56.329 -0.042 0.000 1.776 436 c CB -1.993 40.417 42.510 -0.167 0.000 1.942 436 c HN 0.622 nan 8.230 nan 0.000 0.508 437 H N -0.411 118.759 119.070 0.167 0.000 2.555 437 H HA 0.195 4.749 4.556 -0.002 0.000 0.269 437 H C 1.567 177.046 175.328 0.251 0.000 0.988 437 H CA 0.809 56.971 56.048 0.190 0.000 1.178 437 H CB -0.005 29.847 29.762 0.150 0.000 1.373 437 H HN 0.385 nan 8.280 nan 0.000 0.588 438 L N -0.016 121.366 121.223 0.266 0.000 2.693 438 L HA 0.166 4.505 4.340 -0.002 0.000 0.235 438 L C 1.841 178.554 176.870 -0.263 0.000 1.127 438 L CA 0.512 55.377 54.840 0.042 0.000 0.914 438 L CB 0.046 42.224 42.059 0.199 0.000 1.193 438 L HN -0.034 nan 8.230 nan 0.000 0.502 439 K N 0.031 120.364 120.400 -0.113 0.000 2.059 439 K HA -0.240 4.079 4.320 -0.002 0.000 0.212 439 K C 2.046 178.425 176.600 -0.367 0.000 1.050 439 K CA 2.485 58.562 56.287 -0.350 0.000 0.927 439 K CB -0.372 32.094 32.500 -0.056 0.000 0.714 439 K HN 0.605 nan 8.250 nan 0.000 0.447 440 W N 0.801 122.007 121.300 -0.157 0.000 2.342 440 W HA -0.215 4.443 4.660 -0.003 0.000 0.297 440 W C 1.377 177.852 176.519 -0.074 0.000 1.213 440 W CA 0.370 57.659 57.345 -0.092 0.000 1.251 440 W CB -0.836 28.591 29.460 -0.055 0.000 1.136 440 W HN 0.108 nan 8.180 nan 0.000 0.526 441 L N 2.609 122.961 121.223 -1.451 0.000 2.156 441 L HA 0.096 4.434 4.340 -0.002 0.000 0.208 441 L C 2.808 179.328 176.870 -0.583 0.000 1.095 441 L CA 2.546 56.579 54.840 -1.345 0.000 0.770 441 L CB -1.166 40.010 42.059 -1.472 0.000 0.914 441 L HN 0.025 nan 8.230 nan 0.000 0.439 442 A N -0.648 121.773 122.820 -0.665 0.000 1.908 442 A HA -0.228 4.090 4.320 -0.002 0.000 0.218 442 A C 1.983 179.419 177.584 -0.246 0.000 1.181 442 A CA 2.069 53.780 52.037 -0.542 0.000 0.627 442 A CB -0.713 17.636 19.000 -1.085 0.000 0.818 442 A HN 0.517 nan 8.150 nan 0.000 0.445 443 D N -1.969 118.321 120.400 -0.183 0.000 2.123 443 D HA -0.103 4.536 4.640 -0.002 0.000 0.200 443 D C 1.731 178.076 176.300 0.074 0.000 0.976 443 D CA 1.401 55.390 54.000 -0.019 0.000 0.831 443 D CB -0.537 40.277 40.800 0.024 0.000 0.974 443 D HN 0.598 nan 8.370 nan 0.000 0.469 444 Y N 1.582 121.880 120.300 -0.004 0.000 2.128 444 Y HA -0.177 4.371 4.550 -0.002 0.000 0.284 444 Y C 2.124 178.051 175.900 0.045 0.000 1.154 444 Y CA 1.518 59.674 58.100 0.094 0.000 1.149 444 Y CB -0.281 38.313 38.460 0.223 0.000 0.976 444 Y HN -0.105 nan 8.280 nan 0.000 0.505 445 L N -0.972 120.332 121.223 0.135 0.000 2.395 445 L HA -0.113 4.226 4.340 -0.002 0.000 0.218 445 L C 2.019 178.888 176.870 -0.001 0.000 1.130 445 L CA 1.038 55.917 54.840 0.066 0.000 0.826 445 L CB -0.466 41.642 42.059 0.081 0.000 0.941 445 L HN 0.304 nan 8.230 nan 0.000 0.451 446 H N -0.382 118.646 119.070 -0.070 0.000 2.384 446 H HA -0.061 4.493 4.556 -0.002 0.000 0.300 446 H C 2.184 177.464 175.328 -0.080 0.000 1.057 446 H CA 1.713 57.723 56.048 -0.065 0.000 1.370 446 H CB 0.309 30.037 29.762 -0.056 0.000 1.417 446 H HN 0.007 nan 8.280 nan 0.000 0.527 447 T N 0.591 115.108 114.554 -0.061 0.000 2.857 447 T HA -0.045 4.304 4.350 -0.002 0.000 0.266 447 T C 0.390 174.969 174.700 -0.201 0.000 1.048 447 T CA 0.944 62.976 62.100 -0.113 0.000 1.139 447 T CB -0.057 68.772 68.868 -0.065 0.000 0.874 447 T HN 0.356 nan 8.240 nan 0.000 0.455 448 N N 2.354 120.886 118.700 -0.281 0.000 2.976 448 N HA 0.205 4.944 4.740 -0.002 0.000 0.255 448 N C -2.963 172.414 175.510 -0.222 0.000 1.312 448 N CA -1.115 51.747 53.050 -0.313 0.000 0.897 448 N CB 1.510 39.650 38.487 -0.578 0.000 1.184 448 N HN 0.265 nan 8.380 nan 0.000 0.497 449 P HA 0.183 nan 4.420 nan 0.000 0.238 449 P C 0.788 178.028 177.300 -0.100 0.000 1.794 449 P CA -0.206 62.813 63.100 -0.135 0.000 1.088 449 P CB -0.487 31.116 31.700 -0.161 0.000 1.923 450 I N -2.025 118.491 120.570 -0.090 0.000 3.941 450 I HA 0.363 4.531 4.170 -0.002 0.000 0.335 450 I C -0.018 176.054 176.117 -0.075 0.000 1.402 450 I CA -0.525 60.721 61.300 -0.089 0.000 1.112 450 I CB 0.147 38.081 38.000 -0.110 0.000 1.043 450 I HN -0.070 nan 8.210 nan 0.000 0.395 451 E N 1.818 121.999 120.200 -0.031 0.000 2.249 451 E HA 0.214 4.562 4.350 -0.002 0.000 0.280 451 E C 0.779 177.402 176.600 0.039 0.000 1.016 451 E CA 0.104 56.514 56.400 0.017 0.000 0.830 451 E CB 1.674 31.410 29.700 0.060 0.000 1.081 451 E HN 0.308 nan 8.360 nan 0.000 0.395 452 T N -1.101 113.509 114.554 0.095 0.000 2.953 452 T HA -0.030 4.318 4.350 -0.002 0.000 0.247 452 T C 1.175 175.917 174.700 0.071 0.000 1.029 452 T CA -0.037 62.110 62.100 0.078 0.000 1.144 452 T CB 0.230 69.159 68.868 0.102 0.000 0.870 452 T HN 0.202 nan 8.240 nan 0.000 0.446 453 S N 1.536 117.299 115.700 0.105 0.000 2.528 453 S HA 0.588 5.057 4.470 -0.002 0.000 0.303 453 S C 0.473 175.161 174.600 0.146 0.000 1.123 453 S CA -0.874 57.388 58.200 0.103 0.000 1.138 453 S CB -0.292 62.960 63.200 0.087 0.000 0.984 453 S HN 0.724 nan 8.310 nan 0.000 0.474 454 G N 3.340 112.209 108.800 0.115 0.000 2.305 454 G HA2 0.432 4.391 3.960 -0.002 0.000 0.243 454 G HA3 0.432 4.391 3.960 -0.002 0.000 0.243 454 G C 0.436 175.428 174.900 0.154 0.000 1.288 454 G CA -0.085 45.087 45.100 0.120 0.000 0.901 454 G HN 1.042 nan 8.290 nan 0.000 0.516 455 A N 3.287 126.214 122.820 0.178 0.000 2.561 455 A HA 0.416 4.734 4.320 -0.002 0.000 0.234 455 A C 0.869 178.564 177.584 0.185 0.000 1.055 455 A CA 0.362 52.545 52.037 0.242 0.000 0.756 455 A CB 0.232 19.347 19.000 0.192 0.000 0.986 455 A HN 0.776 nan 8.150 nan 0.000 0.505 456 R N 0.818 121.459 120.500 0.235 0.000 2.740 456 R HA 0.421 4.759 4.340 -0.002 0.000 0.282 456 R C -0.929 175.498 176.300 0.213 0.000 0.969 456 R CA -0.679 55.522 56.100 0.168 0.000 0.918 456 R CB 1.610 31.980 30.300 0.117 0.000 1.175 456 R HN 0.785 nan 8.270 nan 0.000 0.464 457 c N 1.634 120.310 118.600 0.126 0.000 2.642 457 c HA 0.065 4.633 4.570 -0.002 0.000 0.420 457 c C 1.979 176.111 174.090 0.070 0.000 1.349 457 c CA -0.138 56.244 56.329 0.088 0.000 1.821 457 c CB 0.098 42.584 42.510 -0.039 0.000 2.637 457 c HN 0.918 nan 8.230 nan 0.000 0.605 458 T N -1.503 113.093 114.554 0.070 0.000 3.054 458 T HA 0.252 4.601 4.350 -0.002 0.000 0.255 458 T C 0.275 174.978 174.700 0.006 0.000 1.035 458 T CA 0.072 62.188 62.100 0.028 0.000 0.941 458 T CB 0.144 69.021 68.868 0.015 0.000 1.026 458 T HN 0.673 nan 8.240 nan 0.000 0.533 459 S N 1.615 117.313 115.700 -0.003 0.000 2.558 459 S HA 0.553 5.021 4.470 -0.002 0.000 0.277 459 S C -3.042 171.521 174.600 -0.062 0.000 1.143 459 S CA -1.153 57.033 58.200 -0.023 0.000 0.865 459 S CB 1.922 65.119 63.200 -0.005 0.000 1.102 459 S HN 0.036 nan 8.310 nan 0.000 0.454 460 P HA 0.271 nan 4.420 nan 0.000 0.275 460 P C 0.373 177.643 177.300 -0.050 0.000 1.270 460 P CA -0.284 62.784 63.100 -0.054 0.000 0.791 460 P CB 0.436 32.099 31.700 -0.061 0.000 1.089 461 R N 0.004 120.483 120.500 -0.035 0.000 2.115 461 R HA -0.044 4.295 4.340 -0.002 0.000 0.226 461 R C 2.402 178.682 176.300 -0.034 0.000 1.100 461 R CA 0.866 56.949 56.100 -0.028 0.000 0.980 461 R CB -0.568 29.721 30.300 -0.019 0.000 0.875 461 R HN 0.472 nan 8.270 nan 0.000 0.445 462 R N 0.792 121.268 120.500 -0.041 0.000 2.159 462 R HA -0.151 4.188 4.340 -0.002 0.000 0.252 462 R C 1.764 178.032 176.300 -0.053 0.000 1.144 462 R CA 1.671 57.745 56.100 -0.045 0.000 0.961 462 R CB -0.212 30.054 30.300 -0.057 0.000 0.877 462 R HN 0.210 nan 8.270 nan 0.000 0.444 463 L N -0.484 120.692 121.223 -0.078 0.000 2.766 463 L HA 0.303 4.642 4.340 -0.002 0.000 0.242 463 L C 0.282 177.115 176.870 -0.062 0.000 1.136 463 L CA -0.629 54.154 54.840 -0.094 0.000 0.933 463 L CB 0.620 42.559 42.059 -0.199 0.000 1.241 463 L HN 0.076 nan 8.230 nan 0.000 0.522 464 A N 0.669 123.464 122.820 -0.041 0.000 2.540 464 A HA 0.080 4.398 4.320 -0.002 0.000 0.239 464 A C 0.965 178.547 177.584 -0.002 0.000 1.061 464 A CA 0.309 52.335 52.037 -0.017 0.000 0.758 464 A CB -0.053 18.939 19.000 -0.013 0.000 0.991 464 A HN 0.616 nan 8.150 nan 0.000 0.502 465 N N -0.653 118.056 118.700 0.015 0.000 2.936 465 N HA -0.145 4.593 4.740 -0.002 0.000 0.236 465 N C -0.282 175.247 175.510 0.032 0.000 0.930 465 N CA 1.942 55.008 53.050 0.026 0.000 0.966 465 N CB -1.178 37.320 38.487 0.018 0.000 1.090 465 N HN 0.846 nan 8.380 nan 0.000 0.592 466 K N 1.223 121.639 120.400 0.026 0.000 2.144 466 K HA 0.320 4.639 4.320 -0.002 0.000 0.270 466 K C 0.486 177.122 176.600 0.059 0.000 1.005 466 K CA -0.393 55.915 56.287 0.036 0.000 0.932 466 K CB 1.142 33.655 32.500 0.021 0.000 1.021 466 K HN 0.043 nan 8.250 nan 0.000 0.462 467 R N 2.231 122.774 120.500 0.071 0.000 2.347 467 R HA 0.093 4.431 4.340 -0.002 0.000 0.304 467 R C 1.266 177.628 176.300 0.104 0.000 1.072 467 R CA -0.082 56.070 56.100 0.087 0.000 0.980 467 R CB 0.324 30.672 30.300 0.080 0.000 0.986 467 R HN 0.630 nan 8.270 nan 0.000 0.448 468 I N 1.898 122.530 120.570 0.103 0.000 2.145 468 I HA -0.283 3.886 4.170 -0.002 0.000 0.244 468 I C 2.183 178.344 176.117 0.073 0.000 1.075 468 I CA 1.884 63.264 61.300 0.134 0.000 1.332 468 I CB -0.271 37.724 38.000 -0.009 0.000 1.033 468 I HN 0.845 nan 8.210 nan 0.000 0.410 469 G N -0.534 108.297 108.800 0.052 0.000 2.776 469 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.209 469 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.209 469 G C 1.365 176.366 174.900 0.168 0.000 1.145 469 G CA 0.250 45.398 45.100 0.080 0.000 0.791 469 G HN 0.316 nan 8.290 nan 0.000 0.530 470 Q N -0.456 119.419 119.800 0.125 0.000 2.217 470 Q HA 0.302 4.640 4.340 -0.002 0.000 0.217 470 Q C 0.371 176.404 176.000 0.054 0.000 0.844 470 Q CA -0.040 55.833 55.803 0.116 0.000 0.957 470 Q CB 1.123 29.922 28.738 0.102 0.000 1.127 470 Q HN 0.462 nan 8.270 nan 0.000 0.503 471 I N 1.711 122.332 120.570 0.086 0.000 2.331 471 I HA 0.171 4.340 4.170 -0.002 0.000 0.292 471 I C 0.280 176.433 176.117 0.060 0.000 0.998 471 I CA -0.557 60.819 61.300 0.127 0.000 1.267 471 I CB 1.091 39.279 38.000 0.314 0.000 1.386 471 I HN -0.336 nan 8.210 nan 0.000 0.476 472 K N 3.819 124.224 120.400 0.008 0.000 2.484 472 K HA -0.002 4.316 4.320 -0.002 0.000 0.280 472 K C 1.253 177.861 176.600 0.013 0.000 1.013 472 K CA 0.052 56.310 56.287 -0.048 0.000 1.029 472 K CB 0.577 33.053 32.500 -0.040 0.000 0.902 472 K HN 0.785 nan 8.250 nan 0.000 0.481 473 S N 2.872 118.509 115.700 -0.104 0.000 2.474 473 S HA -0.182 4.286 4.470 -0.002 0.000 0.235 473 S C 1.540 176.148 174.600 0.013 0.000 0.997 473 S CA 1.051 59.140 58.200 -0.184 0.000 0.949 473 S CB -0.220 62.809 63.200 -0.286 0.000 0.766 473 S HN 0.698 nan 8.310 nan 0.000 0.517 474 K N 1.735 122.152 120.400 0.029 0.000 2.280 474 K HA -0.027 4.292 4.320 -0.002 0.000 0.202 474 K C 1.679 178.337 176.600 0.095 0.000 1.047 474 K CA 1.263 57.579 56.287 0.049 0.000 0.942 474 K CB -0.283 32.230 32.500 0.021 0.000 0.739 474 K HN 0.296 nan 8.250 nan 0.000 0.457 475 K N 0.182 120.675 120.400 0.155 0.000 2.459 475 K HA 0.090 4.408 4.320 -0.002 0.000 0.193 475 K C -0.430 176.256 176.600 0.144 0.000 1.030 475 K CA 0.129 56.494 56.287 0.131 0.000 1.026 475 K CB 0.075 32.633 32.500 0.097 0.000 0.809 475 K HN 0.091 nan 8.250 nan 0.000 0.504 476 F N 1.959 121.888 119.950 -0.034 0.000 2.423 476 F HA 0.208 4.733 4.527 -0.002 0.000 0.356 476 F C 0.498 176.275 175.800 -0.038 0.000 1.170 476 F CA -0.732 57.246 58.000 -0.036 0.000 1.163 476 F CB 0.518 39.489 39.000 -0.048 0.000 1.318 476 F HN -0.208 nan 8.300 nan 0.000 0.569 477 R N 1.764 122.299 120.500 0.057 0.000 2.856 477 R HA 0.771 5.109 4.340 -0.002 0.000 0.258 477 R C -1.011 175.284 176.300 -0.008 0.000 1.066 477 R CA -0.579 55.533 56.100 0.021 0.000 1.045 477 R CB 1.752 32.055 30.300 0.006 0.000 1.178 477 R HN 0.541 nan 8.270 nan 0.000 0.499 478 c N 0.000 118.587 118.600 -0.021 0.000 2.653 478 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 478 c CA 0.000 56.316 56.329 -0.021 0.000 1.963 478 c CB 0.000 42.471 42.510 -0.064 0.000 2.134 478 c HN 0.000 nan 8.230 nan 0.000 0.568