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_D 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 0.000 175.336 175.328 0.013 0.000 0.993 272 H CA 0.000 56.061 56.048 0.022 0.000 1.023 272 H CB 0.000 29.780 29.762 0.030 0.000 1.292 273 c N 4.261 122.930 118.600 0.114 0.000 2.347 273 c HA 0.410 4.959 4.570 -0.035 0.000 0.353 273 c C -1.941 172.172 174.090 0.039 0.000 1.273 273 c CA -1.583 54.783 56.329 0.061 0.000 1.861 273 c CB -0.235 42.301 42.510 0.043 0.000 2.420 273 c HN 0.182 nan 8.230 nan 0.000 0.542 274 P HA 0.149 nan 4.420 nan 0.000 0.266 274 P C 0.374 177.683 177.300 0.015 0.000 1.195 274 P CA 0.292 63.404 63.100 0.021 0.000 0.768 274 P CB 0.584 32.294 31.700 0.016 0.000 0.838 275 A N 3.343 126.170 122.820 0.011 0.000 1.978 275 A HA -0.138 4.161 4.320 -0.035 0.000 0.220 275 A C 1.986 179.575 177.584 0.008 0.000 1.170 275 A CA 1.974 54.016 52.037 0.008 0.000 0.636 275 A CB -1.289 17.714 19.000 0.005 0.000 0.810 275 A HN 0.573 nan 8.150 nan 0.000 0.448 276 A N -1.927 120.898 122.820 0.008 0.000 2.208 276 A HA 0.286 4.585 4.320 -0.035 0.000 0.209 276 A C 0.950 178.539 177.584 0.008 0.000 1.161 276 A CA 0.632 52.673 52.037 0.008 0.000 0.782 276 A CB -0.598 18.406 19.000 0.008 0.000 0.816 276 A HN 0.515 nan 8.150 nan 0.000 0.477 277 c N -0.694 117.911 118.600 0.008 0.000 2.349 277 c HA 0.702 5.251 4.570 -0.035 0.000 0.361 277 c C 0.716 174.811 174.090 0.007 0.000 1.189 277 c CA -0.124 56.210 56.329 0.007 0.000 2.155 277 c CB 1.314 43.828 42.510 0.007 0.000 2.336 277 c HN 0.553 nan 8.230 nan 0.000 0.540 278 T N -1.140 113.417 114.554 0.006 0.000 2.807 278 T HA 0.581 4.911 4.350 -0.035 0.000 0.279 278 T C -0.853 173.849 174.700 0.004 0.000 0.993 278 T CA -0.449 61.655 62.100 0.006 0.000 0.970 278 T CB 0.406 69.277 68.868 0.005 0.000 0.950 278 T HN 0.735 nan 8.240 nan 0.000 0.441 279 c N 3.229 121.833 118.600 0.006 0.000 2.319 279 c HA 0.837 5.387 4.570 -0.035 0.000 0.323 279 c C 0.260 174.354 174.090 0.007 0.000 1.277 279 c CA -0.557 55.775 56.329 0.004 0.000 1.517 279 c CB 0.274 42.790 42.510 0.011 0.000 2.206 279 c HN 0.990 nan 8.230 nan 0.000 0.486 280 S N 2.827 118.529 115.700 0.003 0.000 2.614 280 S HA 0.431 4.880 4.470 -0.035 0.000 0.275 280 S C -0.385 174.217 174.600 0.003 0.000 1.161 280 S CA -0.422 57.781 58.200 0.004 0.000 0.969 280 S CB 0.663 63.865 63.200 0.004 0.000 1.059 280 S HN 0.852 nan 8.310 nan 0.000 0.482 281 N N 3.340 122.043 118.700 0.005 0.000 2.727 281 N HA -0.167 4.553 4.740 -0.035 0.000 0.249 281 N C -0.250 175.261 175.510 0.002 0.000 1.048 281 N CA 0.952 54.005 53.050 0.005 0.000 0.714 281 N CB -1.268 37.222 38.487 0.004 0.000 0.959 281 N HN 0.804 nan 8.380 nan 0.000 0.544 282 N N -2.037 116.663 118.700 0.001 0.000 2.782 282 N HA -0.218 4.501 4.740 -0.035 0.000 0.251 282 N C -0.550 174.952 175.510 -0.014 0.000 1.101 282 N CA 1.149 54.197 53.050 -0.004 0.000 0.764 282 N CB -1.175 37.314 38.487 0.003 0.000 1.122 282 N HN 0.602 nan 8.380 nan 0.000 0.561 283 I N 0.676 121.238 120.570 -0.014 0.000 2.378 283 I HA 0.281 4.430 4.170 -0.035 0.000 0.291 283 I C 0.248 176.352 176.117 -0.022 0.000 0.992 283 I CA -0.757 60.532 61.300 -0.019 0.000 1.154 283 I CB 1.978 39.971 38.000 -0.012 0.000 1.315 283 I HN -0.288 nan 8.210 nan 0.000 0.448 284 V N 5.113 125.007 119.914 -0.033 0.000 2.333 284 V HA 0.254 4.354 4.120 -0.035 0.000 0.274 284 V C -0.494 175.590 176.094 -0.017 0.000 1.028 284 V CA -0.366 61.915 62.300 -0.031 0.000 0.851 284 V CB 1.354 33.140 31.823 -0.061 0.000 1.000 284 V HN 0.596 nan 8.190 nan 0.000 0.456 285 D N 3.848 124.243 120.400 -0.008 0.000 2.441 285 D HA 0.356 4.976 4.640 -0.035 0.000 0.231 285 D C 0.032 176.334 176.300 0.003 0.000 1.073 285 D CA -0.250 53.749 54.000 -0.002 0.000 0.850 285 D CB 1.330 42.130 40.800 -0.001 0.000 1.062 285 D HN 0.527 nan 8.370 nan 0.000 0.524 286 c N 4.302 122.906 118.600 0.006 0.000 3.115 286 c HA 0.320 4.870 4.570 -0.035 0.000 0.277 286 c C 1.010 175.106 174.090 0.011 0.000 1.460 286 c CA -0.648 55.687 56.329 0.010 0.000 1.789 286 c CB -1.331 41.188 42.510 0.016 0.000 2.674 286 c HN 0.511 nan 8.230 nan 0.000 0.582 287 R N 1.450 121.955 120.500 0.008 0.000 2.523 287 R HA 0.270 4.590 4.340 -0.035 0.000 0.281 287 R C 1.258 177.564 176.300 0.010 0.000 0.969 287 R CA 1.613 57.717 56.100 0.008 0.000 1.093 287 R CB 0.005 30.309 30.300 0.007 0.000 0.917 287 R HN 0.661 nan 8.270 nan 0.000 0.408 288 G N 4.029 112.835 108.800 0.010 0.000 2.366 288 G HA2 -0.271 3.668 3.960 -0.035 0.000 0.299 288 G HA3 -0.271 3.668 3.960 -0.035 0.000 0.299 288 G C 0.276 175.182 174.900 0.011 0.000 1.020 288 G CA 0.359 45.466 45.100 0.012 0.000 1.026 288 G HN 0.586 nan 8.290 nan 0.000 0.512 289 K N -0.217 120.190 120.400 0.011 0.000 2.414 289 K HA 0.345 4.644 4.320 -0.035 0.000 0.204 289 K C 1.642 178.248 176.600 0.010 0.000 1.026 289 K CA 0.246 56.539 56.287 0.010 0.000 1.108 289 K CB 0.394 32.900 32.500 0.010 0.000 0.855 289 K HN 1.405 nan 8.250 nan 0.000 0.517 290 G N 2.001 110.807 108.800 0.011 0.000 2.249 290 G HA2 -0.261 3.679 3.960 -0.035 0.000 0.273 290 G HA3 -0.261 3.679 3.960 -0.035 0.000 0.273 290 G C 0.050 174.956 174.900 0.010 0.000 1.036 290 G CA 0.005 45.111 45.100 0.010 0.000 0.824 290 G HN 0.247 nan 8.290 nan 0.000 0.504 291 L N 0.516 121.746 121.223 0.012 0.000 2.410 291 L HA 0.300 4.619 4.340 -0.035 0.000 0.273 291 L C 1.997 178.874 176.870 0.012 0.000 1.152 291 L CA 0.679 55.526 54.840 0.012 0.000 0.855 291 L CB 0.913 42.981 42.059 0.015 0.000 1.129 291 L HN 0.438 nan 8.230 nan 0.000 0.463 292 T N -1.279 113.279 114.554 0.008 0.000 3.044 292 T HA 0.130 4.459 4.350 -0.035 0.000 0.250 292 T C 0.344 175.046 174.700 0.003 0.000 1.081 292 T CA -0.183 61.920 62.100 0.006 0.000 1.040 292 T CB 0.181 69.051 68.868 0.003 0.000 0.962 292 T HN 0.744 nan 8.240 nan 0.000 0.506 293 E N 0.269 120.469 120.200 0.000 0.000 2.449 293 E HA 0.528 4.857 4.350 -0.035 0.000 0.278 293 E C -1.272 175.321 176.600 -0.011 0.000 0.992 293 E CA -1.308 55.086 56.400 -0.009 0.000 0.807 293 E CB 0.964 30.652 29.700 -0.020 0.000 1.350 293 E HN 0.154 nan 8.360 nan 0.000 0.462 294 I N 1.938 122.487 120.570 -0.034 0.000 2.618 294 I HA 0.113 4.262 4.170 -0.035 0.000 0.284 294 I C -1.905 174.185 176.117 -0.046 0.000 1.146 294 I CA -1.397 59.871 61.300 -0.053 0.000 1.425 294 I CB 0.001 37.896 38.000 -0.175 0.000 1.383 294 I HN 0.373 nan 8.210 nan 0.000 0.562 295 P HA 0.254 nan 4.420 nan 0.000 0.274 295 P C -0.597 176.709 177.300 0.009 0.000 1.246 295 P CA -0.336 62.762 63.100 -0.004 0.000 0.795 295 P CB 0.680 32.383 31.700 0.005 0.000 1.006 296 T N 0.440 115.016 114.554 0.036 0.000 2.916 296 T HA 0.351 4.681 4.350 -0.035 0.000 0.292 296 T C 0.000 174.770 174.700 0.117 0.000 1.064 296 T CA -0.280 61.864 62.100 0.072 0.000 1.011 296 T CB 0.472 69.359 68.868 0.030 0.000 1.152 296 T HN 0.618 nan 8.240 nan 0.000 0.510 297 N N 0.746 119.544 118.700 0.164 0.000 2.754 297 N HA -0.150 4.570 4.740 -0.035 0.000 0.248 297 N C -0.701 174.937 175.510 0.213 0.000 1.093 297 N CA 0.317 53.477 53.050 0.183 0.000 0.699 297 N CB -1.727 36.856 38.487 0.160 0.000 1.016 297 N HN 0.515 nan 8.380 nan 0.000 0.552 298 L N -0.352 121.006 121.223 0.225 0.000 2.466 298 L HA 0.503 4.822 4.340 -0.035 0.000 0.257 298 L C -1.351 175.528 176.870 0.015 0.000 1.189 298 L CA -1.845 53.028 54.840 0.054 0.000 0.813 298 L CB 0.045 41.966 42.059 -0.231 0.000 1.118 298 L HN 0.076 nan 8.230 nan 0.000 0.471 299 P HA -0.014 nan 4.420 nan 0.000 0.265 299 P C -0.087 177.247 177.300 0.056 0.000 1.193 299 P CA -0.136 62.868 63.100 -0.161 0.000 0.765 299 P CB 0.346 31.991 31.700 -0.092 0.000 0.823 300 E N 0.833 121.071 120.200 0.065 0.000 2.409 300 E HA -0.124 4.205 4.350 -0.035 0.000 0.198 300 E C 0.632 177.322 176.600 0.150 0.000 1.024 300 E CA 1.112 57.611 56.400 0.165 0.000 0.861 300 E CB -0.703 29.023 29.700 0.043 0.000 0.788 300 E HN 0.464 nan 8.360 nan 0.000 0.521 301 T N -0.105 114.497 114.554 0.080 0.000 3.086 301 T HA 0.165 4.494 4.350 -0.035 0.000 0.250 301 T C 1.073 175.803 174.700 0.050 0.000 1.074 301 T CA -0.330 61.805 62.100 0.058 0.000 0.988 301 T CB -0.836 68.051 68.868 0.030 0.000 0.988 301 T HN 0.357 nan 8.240 nan 0.000 0.530 302 I N 1.266 121.862 120.570 0.043 0.000 2.752 302 I HA 0.290 4.439 4.170 -0.035 0.000 0.287 302 I C 1.231 177.363 176.117 0.024 0.000 1.188 302 I CA -0.173 61.127 61.300 -0.001 0.000 1.427 302 I CB 0.679 38.626 38.000 -0.089 0.000 1.365 302 I HN 0.122 nan 8.210 nan 0.000 0.585 303 T N 0.568 115.126 114.554 0.007 0.000 2.985 303 T HA 0.273 4.602 4.350 -0.035 0.000 0.254 303 T C 0.315 175.010 174.700 -0.007 0.000 1.021 303 T CA -0.083 62.023 62.100 0.011 0.000 0.957 303 T CB -0.009 68.864 68.868 0.009 0.000 1.047 303 T HN 0.838 nan 8.240 nan 0.000 0.511 304 E N 0.067 120.255 120.200 -0.021 0.000 2.308 304 E HA 0.610 4.939 4.350 -0.035 0.000 0.275 304 E C -2.005 174.571 176.600 -0.040 0.000 0.890 304 E CA -0.984 55.396 56.400 -0.033 0.000 0.754 304 E CB 2.470 32.153 29.700 -0.028 0.000 1.207 304 E HN 0.357 nan 8.360 nan 0.000 0.426 305 I N 3.779 124.324 120.570 -0.041 0.000 2.466 305 I HA 0.461 4.610 4.170 -0.035 0.000 0.289 305 I C -1.183 174.926 176.117 -0.013 0.000 1.026 305 I CA -0.717 60.571 61.300 -0.020 0.000 1.078 305 I CB 0.955 38.970 38.000 0.026 0.000 1.249 305 I HN 0.513 nan 8.210 nan 0.000 0.429 306 R N 7.498 127.996 120.500 -0.005 0.000 2.239 306 R HA 0.443 4.762 4.340 -0.035 0.000 0.332 306 R C -0.278 176.029 176.300 0.011 0.000 0.988 306 R CA -0.348 55.748 56.100 -0.006 0.000 0.859 306 R CB 1.099 31.394 30.300 -0.009 0.000 1.148 306 R HN 0.685 nan 8.270 nan 0.000 0.482 307 L N 2.204 123.439 121.223 0.019 0.000 3.069 307 L HA 0.109 4.428 4.340 -0.035 0.000 0.271 307 L C 0.707 177.585 176.870 0.013 0.000 1.201 307 L CA -0.200 54.663 54.840 0.038 0.000 1.015 307 L CB 0.209 42.326 42.059 0.097 0.000 1.371 307 L HN 0.567 nan 8.230 nan 0.000 0.574 308 E N 1.036 121.225 120.200 -0.019 0.000 2.418 308 E HA -0.075 4.254 4.350 -0.035 0.000 0.261 308 E C -0.444 176.146 176.600 -0.017 0.000 1.070 308 E CA -0.030 56.343 56.400 -0.045 0.000 0.931 308 E CB 0.484 30.138 29.700 -0.077 0.000 0.954 308 E HN 0.285 nan 8.360 nan 0.000 0.439 309 Q N 0.219 120.009 119.800 -0.017 0.000 2.481 309 Q HA -0.156 4.164 4.340 -0.035 0.000 0.283 309 Q C -0.460 175.545 176.000 0.009 0.000 1.292 309 Q CA 0.659 56.464 55.803 0.003 0.000 0.819 309 Q CB -1.315 27.430 28.738 0.012 0.000 1.202 309 Q HN 0.622 nan 8.270 nan 0.000 0.446 310 N N -0.385 118.322 118.700 0.010 0.000 3.061 310 N HA 0.401 5.120 4.740 -0.035 0.000 0.346 310 N C 0.514 176.033 175.510 0.016 0.000 1.392 310 N CA 0.223 53.282 53.050 0.015 0.000 0.762 310 N CB 0.830 39.328 38.487 0.018 0.000 1.367 310 N HN 0.169 nan 8.380 nan 0.000 0.607 311 T N -1.355 113.209 114.554 0.016 0.000 3.313 311 T HA 0.453 4.782 4.350 -0.035 0.000 0.263 311 T C 0.553 175.263 174.700 0.017 0.000 0.983 311 T CA -0.330 61.780 62.100 0.016 0.000 0.963 311 T CB -0.920 67.956 68.868 0.013 0.000 1.141 311 T HN 0.271 nan 8.240 nan 0.000 0.526 312 I N 1.724 122.308 120.570 0.023 0.000 2.618 312 I HA 0.177 4.326 4.170 -0.035 0.000 0.284 312 I C 1.287 177.420 176.117 0.026 0.000 1.146 312 I CA 0.030 61.346 61.300 0.026 0.000 1.425 312 I CB 0.975 39.001 38.000 0.043 0.000 1.383 312 I HN 0.212 nan 8.210 nan 0.000 0.562 313 K N 3.871 124.281 120.400 0.018 0.000 2.399 313 K HA 0.310 4.609 4.320 -0.035 0.000 0.196 313 K C -0.626 175.983 176.600 0.015 0.000 1.117 313 K CA 0.296 56.593 56.287 0.017 0.000 0.965 313 K CB 0.972 33.477 32.500 0.010 0.000 0.983 313 K HN 0.368 nan 8.250 nan 0.000 0.531 314 V N 1.906 121.825 119.914 0.008 0.000 2.808 314 V HA 0.371 4.471 4.120 -0.035 0.000 0.308 314 V C -1.023 175.064 176.094 -0.013 0.000 1.099 314 V CA -0.825 61.472 62.300 -0.005 0.000 0.920 314 V CB 2.240 34.053 31.823 -0.018 0.000 1.014 314 V HN 0.061 nan 8.190 nan 0.000 0.425 315 I N 6.769 127.325 120.570 -0.023 0.000 2.330 315 I HA 0.356 4.505 4.170 -0.035 0.000 0.286 315 I C -2.139 173.910 176.117 -0.112 0.000 1.025 315 I CA -1.741 59.524 61.300 -0.057 0.000 1.197 315 I CB 1.897 39.880 38.000 -0.028 0.000 1.358 315 I HN 0.422 nan 8.210 nan 0.000 0.467 316 P HA 0.242 nan 4.420 nan 0.000 0.274 316 P C -2.617 174.597 177.300 -0.142 0.000 1.246 316 P CA -1.752 61.275 63.100 -0.121 0.000 0.795 316 P CB -0.399 31.233 31.700 -0.113 0.000 1.006 317 P HA 0.002 nan 4.420 nan 0.000 0.264 317 P C 0.977 178.207 177.300 -0.118 0.000 1.183 317 P CA 1.381 64.415 63.100 -0.110 0.000 0.763 317 P CB -0.369 31.282 31.700 -0.080 0.000 0.807 318 G N 2.903 111.636 108.800 -0.112 0.000 2.258 318 G HA2 -0.312 3.628 3.960 -0.035 0.000 0.274 318 G HA3 -0.312 3.628 3.960 -0.035 0.000 0.274 318 G C 1.230 176.053 174.900 -0.128 0.000 1.021 318 G CA 0.472 45.517 45.100 -0.091 0.000 0.798 318 G HN 0.677 nan 8.290 nan 0.000 0.507 319 A N -0.612 122.085 122.820 -0.206 0.000 1.884 319 A HA 0.080 4.379 4.320 -0.035 0.000 0.219 319 A C 1.844 179.167 177.584 -0.436 0.000 1.197 319 A CA 2.212 54.007 52.037 -0.403 0.000 0.637 319 A CB -0.360 18.265 19.000 -0.625 0.000 0.827 319 A HN 0.909 nan 8.150 nan 0.000 0.450 320 F N -0.776 119.218 119.950 0.073 0.000 2.678 320 F HA 0.148 4.650 4.527 -0.042 0.000 0.305 320 F C 2.236 178.114 175.800 0.130 0.000 1.090 320 F CA 0.427 58.569 58.000 0.237 0.000 1.272 320 F CB 0.168 39.356 39.000 0.313 0.000 1.060 320 F HN 0.052 nan 8.300 nan 0.000 0.576 321 S N 1.201 116.974 115.700 0.123 0.000 2.402 321 S HA -0.155 4.295 4.470 -0.035 0.000 0.233 321 S C -0.673 173.861 174.600 -0.110 0.000 1.030 321 S CA 1.388 59.604 58.200 0.027 0.000 1.003 321 S CB -1.146 62.047 63.200 -0.012 0.000 0.813 321 S HN 0.254 nan 8.310 nan 0.000 0.477 322 P HA -0.044 nan 4.420 nan 0.000 0.225 322 P C -0.306 176.655 177.300 -0.565 0.000 1.148 322 P CA 0.872 63.620 63.100 -0.587 0.000 0.779 322 P CB -0.113 30.996 31.700 -0.984 0.000 0.780 323 Y N -0.933 119.417 120.300 0.084 0.000 2.902 323 Y HA 0.302 4.832 4.550 -0.034 0.000 0.353 323 Y C 1.360 177.312 175.900 0.087 0.000 1.116 323 Y CA -0.656 57.496 58.100 0.086 0.000 1.222 323 Y CB 0.261 38.796 38.460 0.124 0.000 1.302 323 Y HN -0.221 nan 8.280 nan 0.000 0.590 324 K N 0.612 121.092 120.400 0.133 0.000 2.283 324 K HA -0.090 4.209 4.320 -0.035 0.000 0.202 324 K C 1.279 177.941 176.600 0.104 0.000 1.048 324 K CA 0.992 57.342 56.287 0.105 0.000 0.948 324 K CB 0.132 32.671 32.500 0.066 0.000 0.742 324 K HN 0.445 nan 8.250 nan 0.000 0.458 325 K N 0.677 121.144 120.400 0.111 0.000 2.444 325 K HA 0.089 4.388 4.320 -0.035 0.000 0.193 325 K C -0.031 176.615 176.600 0.077 0.000 1.024 325 K CA -0.016 56.321 56.287 0.084 0.000 1.077 325 K CB 0.076 32.620 32.500 0.073 0.000 0.833 325 K HN 0.099 nan 8.250 nan 0.000 0.517 326 L N 1.968 123.252 121.223 0.102 0.000 2.628 326 L HA -0.061 4.259 4.340 -0.035 0.000 0.274 326 L C 1.399 178.281 176.870 0.020 0.000 1.209 326 L CA 0.381 55.259 54.840 0.064 0.000 0.930 326 L CB 0.264 42.377 42.059 0.089 0.000 1.183 326 L HN 0.154 nan 8.230 nan 0.000 0.492 327 R N 2.600 123.098 120.500 -0.004 0.000 2.254 327 R HA 0.194 4.514 4.340 -0.035 0.000 0.193 327 R C 0.487 176.754 176.300 -0.055 0.000 0.929 327 R CA 0.028 56.114 56.100 -0.022 0.000 1.038 327 R CB 0.499 30.791 30.300 -0.014 0.000 1.009 327 R HN 0.497 nan 8.270 nan 0.000 0.512 328 R N 0.966 121.425 120.500 -0.068 0.000 2.522 328 R HA 0.382 4.701 4.340 -0.035 0.000 0.283 328 R C -1.702 174.521 176.300 -0.129 0.000 1.074 328 R CA -0.396 55.646 56.100 -0.096 0.000 0.925 328 R CB 1.317 31.576 30.300 -0.068 0.000 1.205 328 R HN -0.060 nan 8.270 nan 0.000 0.436 329 I N 2.990 123.441 120.570 -0.198 0.000 2.389 329 I HA 0.283 4.432 4.170 -0.035 0.000 0.288 329 I C -0.843 175.160 176.117 -0.190 0.000 0.999 329 I CA -0.707 60.440 61.300 -0.255 0.000 1.129 329 I CB 1.986 39.684 38.000 -0.503 0.000 1.288 329 I HN 0.443 nan 8.210 nan 0.000 0.444 330 D N 7.136 127.461 120.400 -0.126 0.000 2.425 330 D HA 0.438 5.057 4.640 -0.035 0.000 0.240 330 D C -0.204 176.051 176.300 -0.075 0.000 1.080 330 D CA -0.144 53.792 54.000 -0.107 0.000 0.836 330 D CB 1.706 42.456 40.800 -0.083 0.000 1.125 330 D HN 0.456 nan 8.370 nan 0.000 0.525 331 L N 2.513 123.684 121.223 -0.087 0.000 3.267 331 L HA 0.122 4.441 4.340 -0.035 0.000 0.289 331 L C 0.637 177.438 176.870 -0.116 0.000 1.260 331 L CA -0.262 54.562 54.840 -0.028 0.000 1.034 331 L CB 0.513 42.618 42.059 0.077 0.000 1.413 331 L HN 0.276 nan 8.230 nan 0.000 0.594 332 S N -0.845 114.683 115.700 -0.286 0.000 2.579 332 S HA 0.100 4.549 4.470 -0.035 0.000 0.275 332 S C 0.871 175.305 174.600 -0.276 0.000 1.345 332 S CA -0.338 57.536 58.200 -0.543 0.000 1.031 332 S CB 0.553 62.922 63.200 -1.385 0.000 0.892 332 S HN 0.455 nan 8.310 nan 0.000 0.529 333 N N 1.352 119.943 118.700 -0.182 0.000 2.735 333 N HA -0.150 4.570 4.740 -0.035 0.000 0.248 333 N C -0.450 175.052 175.510 -0.013 0.000 1.083 333 N CA 0.734 53.766 53.050 -0.031 0.000 0.703 333 N CB -1.582 36.912 38.487 0.011 0.000 1.005 333 N HN 0.704 nan 8.380 nan 0.000 0.550 334 N N 0.410 119.104 118.700 -0.010 0.000 2.645 334 N HA 0.293 5.012 4.740 -0.035 0.000 0.308 334 N C 0.319 175.844 175.510 0.025 0.000 1.335 334 N CA -0.099 52.959 53.050 0.013 0.000 0.909 334 N CB 0.250 38.750 38.487 0.021 0.000 1.109 334 N HN 0.079 nan 8.380 nan 0.000 0.555 335 Q N 0.598 120.415 119.800 0.028 0.000 2.318 335 Q HA 0.462 4.781 4.340 -0.035 0.000 0.371 335 Q C -0.843 175.177 176.000 0.033 0.000 0.896 335 Q CA -0.082 55.740 55.803 0.031 0.000 1.134 335 Q CB 0.265 29.018 28.738 0.025 0.000 1.329 335 Q HN 0.408 nan 8.270 nan 0.000 0.413 336 I N 1.147 121.743 120.570 0.042 0.000 2.517 336 I HA -0.016 4.133 4.170 -0.035 0.000 0.285 336 I C 1.014 177.158 176.117 0.045 0.000 1.106 336 I CA 0.381 61.710 61.300 0.048 0.000 1.402 336 I CB 0.916 38.959 38.000 0.071 0.000 1.399 336 I HN 0.376 nan 8.210 nan 0.000 0.535 337 S N 3.287 119.007 115.700 0.032 0.000 2.559 337 S HA 0.197 4.646 4.470 -0.035 0.000 0.226 337 S C 0.237 174.848 174.600 0.019 0.000 1.030 337 S CA -0.469 57.747 58.200 0.027 0.000 0.956 337 S CB 0.255 63.466 63.200 0.019 0.000 0.900 337 S HN 0.701 nan 8.310 nan 0.000 0.510 338 E N 0.543 120.751 120.200 0.014 0.000 2.263 338 E HA 0.622 4.951 4.350 -0.035 0.000 0.268 338 E C -1.990 174.605 176.600 -0.008 0.000 0.884 338 E CA -0.803 55.596 56.400 -0.002 0.000 0.766 338 E CB 1.312 31.005 29.700 -0.011 0.000 1.196 338 E HN 0.270 nan 8.360 nan 0.000 0.416 339 L N 3.008 124.217 121.223 -0.023 0.000 2.385 339 L HA 0.665 4.984 4.340 -0.035 0.000 0.273 339 L C -0.112 176.706 176.870 -0.086 0.000 0.990 339 L CA -0.685 54.124 54.840 -0.051 0.000 0.821 339 L CB 1.918 43.960 42.059 -0.028 0.000 1.279 339 L HN 0.643 nan 8.230 nan 0.000 0.412 340 A N 4.341 127.091 122.820 -0.117 0.000 2.407 340 A HA 0.508 4.808 4.320 -0.035 0.000 0.248 340 A C -1.485 176.017 177.584 -0.136 0.000 1.082 340 A CA -0.905 51.063 52.037 -0.115 0.000 0.785 340 A CB -0.105 18.826 19.000 -0.116 0.000 1.020 340 A HN 0.673 nan 8.150 nan 0.000 0.489 341 P HA -0.133 nan 4.420 nan 0.000 0.220 341 P C 0.150 177.390 177.300 -0.100 0.000 1.148 341 P CA 1.471 64.507 63.100 -0.107 0.000 0.803 341 P CB -0.022 31.629 31.700 -0.081 0.000 0.782 342 D N -1.118 119.223 120.400 -0.098 0.000 2.427 342 D HA 0.224 4.843 4.640 -0.035 0.000 0.224 342 D C 1.485 177.711 176.300 -0.123 0.000 1.157 342 D CA -0.365 53.590 54.000 -0.075 0.000 0.828 342 D CB -0.581 40.189 40.800 -0.050 0.000 0.974 342 D HN 0.007 nan 8.370 nan 0.000 0.498 343 A N 0.378 123.041 122.820 -0.262 0.000 1.948 343 A HA -0.140 4.160 4.320 -0.035 0.000 0.220 343 A C 1.214 178.570 177.584 -0.380 0.000 1.177 343 A CA 0.975 52.732 52.037 -0.467 0.000 0.636 343 A CB -0.821 17.637 19.000 -0.904 0.000 0.815 343 A HN 0.344 nan 8.150 nan 0.000 0.449 344 F N -0.667 119.379 119.950 0.161 0.000 2.735 344 F HA 0.283 4.792 4.527 -0.031 0.000 0.304 344 F C 0.669 176.520 175.800 0.086 0.000 1.119 344 F CA -0.560 57.535 58.000 0.158 0.000 1.280 344 F CB 0.025 39.094 39.000 0.115 0.000 0.994 344 F HN 0.189 nan 8.300 nan 0.000 0.520 345 Q N 1.051 120.939 119.800 0.147 0.000 2.286 345 Q HA 0.313 4.633 4.340 -0.035 0.000 0.290 345 Q C 1.329 177.386 176.000 0.095 0.000 1.049 345 Q CA 1.306 57.163 55.803 0.089 0.000 0.923 345 Q CB 0.676 29.435 28.738 0.036 0.000 1.183 345 Q HN 0.675 nan 8.270 nan 0.000 0.383 346 G N 3.346 112.193 108.800 0.078 0.000 2.176 346 G HA2 -0.248 3.691 3.960 -0.035 0.000 0.253 346 G HA3 -0.248 3.691 3.960 -0.035 0.000 0.253 346 G C 0.114 175.070 174.900 0.095 0.000 0.979 346 G CA 0.170 45.319 45.100 0.082 0.000 0.641 346 G HN 0.603 nan 8.290 nan 0.000 0.530 347 L N 1.114 122.398 121.223 0.101 0.000 2.583 347 L HA 0.304 4.623 4.340 -0.035 0.000 0.239 347 L C 2.144 179.053 176.870 0.065 0.000 1.347 347 L CA -0.557 54.342 54.840 0.099 0.000 1.246 347 L CB 0.002 42.136 42.059 0.126 0.000 1.496 347 L HN 0.156 nan 8.230 nan 0.000 0.413 348 R N -0.261 120.296 120.500 0.095 0.000 2.193 348 R HA -0.079 4.240 4.340 -0.035 0.000 0.229 348 R C 1.578 177.946 176.300 0.114 0.000 1.110 348 R CA 0.985 57.170 56.100 0.142 0.000 0.988 348 R CB 0.110 30.534 30.300 0.206 0.000 0.871 348 R HN 0.428 nan 8.270 nan 0.000 0.458 349 S N 0.514 116.260 115.700 0.077 0.000 2.548 349 S HA 0.048 4.497 4.470 -0.035 0.000 0.215 349 S C 0.329 174.943 174.600 0.023 0.000 0.976 349 S CA -0.413 57.819 58.200 0.054 0.000 0.908 349 S CB 0.123 63.353 63.200 0.051 0.000 0.781 349 S HN 0.085 nan 8.310 nan 0.000 0.519 350 L N 3.360 124.587 121.223 0.007 0.000 2.584 350 L HA 0.121 4.440 4.340 -0.035 0.000 0.272 350 L C 0.717 177.552 176.870 -0.059 0.000 1.195 350 L CA 0.472 55.287 54.840 -0.042 0.000 0.920 350 L CB 0.138 42.150 42.059 -0.080 0.000 1.173 350 L HN -0.023 nan 8.230 nan 0.000 0.489 351 N N 1.186 119.847 118.700 -0.066 0.000 2.499 351 N HA 0.083 4.802 4.740 -0.035 0.000 0.182 351 N C -0.320 175.130 175.510 -0.100 0.000 1.034 351 N CA 0.801 53.811 53.050 -0.068 0.000 0.882 351 N CB 0.294 38.753 38.487 -0.046 0.000 1.125 351 N HN 0.692 nan 8.380 nan 0.000 0.436 352 S N 0.539 116.171 115.700 -0.114 0.000 2.532 352 S HA 0.596 5.046 4.470 -0.035 0.000 0.299 352 S C -1.030 173.461 174.600 -0.182 0.000 1.105 352 S CA -0.818 57.303 58.200 -0.132 0.000 1.018 352 S CB 2.436 65.581 63.200 -0.091 0.000 1.021 352 S HN 0.048 nan 8.310 nan 0.000 0.483 353 L N 3.361 124.457 121.223 -0.212 0.000 2.372 353 L HA 0.658 4.977 4.340 -0.035 0.000 0.273 353 L C -1.436 175.328 176.870 -0.177 0.000 0.989 353 L CA -0.614 54.059 54.840 -0.278 0.000 0.841 353 L CB 1.539 43.357 42.059 -0.403 0.000 1.225 353 L HN 0.675 nan 8.230 nan 0.000 0.414 354 V N 7.253 127.082 119.914 -0.141 0.000 2.313 354 V HA 0.379 4.478 4.120 -0.035 0.000 0.278 354 V C 0.514 176.548 176.094 -0.099 0.000 1.017 354 V CA -0.178 62.079 62.300 -0.071 0.000 0.823 354 V CB 1.278 33.066 31.823 -0.058 0.000 1.010 354 V HN 0.732 nan 8.190 nan 0.000 0.443 355 L N 4.711 125.923 121.223 -0.018 0.000 3.184 355 L HA 0.296 4.615 4.340 -0.035 0.000 0.283 355 L C 0.504 177.396 176.870 0.035 0.000 1.218 355 L CA -0.423 54.424 54.840 0.011 0.000 1.028 355 L CB 0.227 42.355 42.059 0.114 0.000 1.400 355 L HN 0.760 nan 8.230 nan 0.000 0.591 356 Y N -0.168 120.170 120.300 0.063 0.000 2.511 356 Y HA 0.418 4.948 4.550 -0.034 0.000 0.347 356 Y C 1.261 177.200 175.900 0.066 0.000 1.257 356 Y CA -0.434 57.708 58.100 0.070 0.000 1.469 356 Y CB -0.179 38.319 38.460 0.063 0.000 1.353 356 Y HN 0.144 nan 8.280 nan 0.000 0.617 357 G N 2.451 111.446 108.800 0.325 0.000 2.350 357 G HA2 -0.267 3.672 3.960 -0.035 0.000 0.298 357 G HA3 -0.267 3.672 3.960 -0.035 0.000 0.298 357 G C -0.389 174.572 174.900 0.101 0.000 1.037 357 G CA 0.250 45.480 45.100 0.216 0.000 1.074 357 G HN 0.892 nan 8.290 nan 0.000 0.511 358 N N -0.857 117.900 118.700 0.094 0.000 3.369 358 N HA 0.520 5.240 4.740 -0.035 0.000 0.362 358 N C 0.361 175.911 175.510 0.066 0.000 1.523 358 N CA -0.732 52.358 53.050 0.068 0.000 0.684 358 N CB 0.694 39.221 38.487 0.067 0.000 1.796 358 N HN 0.013 nan 8.380 nan 0.000 0.641 359 K N 0.993 121.427 120.400 0.057 0.000 2.758 359 K HA 0.448 4.748 4.320 -0.035 0.000 0.208 359 K C -0.327 176.301 176.600 0.047 0.000 1.091 359 K CA -0.183 56.132 56.287 0.046 0.000 1.059 359 K CB 0.102 32.623 32.500 0.035 0.000 0.801 359 K HN 0.445 nan 8.250 nan 0.000 0.470 360 I N 1.708 122.315 120.570 0.062 0.000 2.441 360 I HA -0.008 4.141 4.170 -0.035 0.000 0.287 360 I C 1.529 177.679 176.117 0.055 0.000 1.049 360 I CA 0.164 61.502 61.300 0.064 0.000 1.381 360 I CB 1.262 39.319 38.000 0.094 0.000 1.409 360 I HN 0.153 nan 8.210 nan 0.000 0.523 361 T N 1.148 115.726 114.554 0.039 0.000 3.018 361 T HA 0.178 4.508 4.350 -0.035 0.000 0.246 361 T C 0.307 175.024 174.700 0.028 0.000 1.026 361 T CA -0.160 61.957 62.100 0.029 0.000 1.081 361 T CB 0.157 69.035 68.868 0.016 0.000 0.970 361 T HN 0.721 nan 8.240 nan 0.000 0.475 362 E N 0.690 120.905 120.200 0.025 0.000 2.413 362 E HA 0.574 4.904 4.350 -0.035 0.000 0.277 362 E C -1.762 174.841 176.600 0.005 0.000 0.958 362 E CA -1.190 55.219 56.400 0.015 0.000 0.779 362 E CB 1.426 31.125 29.700 -0.002 0.000 1.278 362 E HN 0.175 nan 8.360 nan 0.000 0.456 363 L N 1.898 123.112 121.223 -0.015 0.000 2.296 363 L HA 0.488 4.807 4.340 -0.035 0.000 0.286 363 L C -2.042 174.765 176.870 -0.104 0.000 1.023 363 L CA -2.134 52.667 54.840 -0.066 0.000 0.812 363 L CB 1.157 43.161 42.059 -0.092 0.000 1.223 363 L HN 0.455 nan 8.230 nan 0.000 0.421 364 P HA 0.002 nan 4.420 nan 0.000 0.269 364 P C -0.615 176.604 177.300 -0.136 0.000 1.209 364 P CA -0.504 62.532 63.100 -0.106 0.000 0.776 364 P CB 0.748 32.389 31.700 -0.099 0.000 0.876 365 K N 2.000 122.339 120.400 -0.103 0.000 2.511 365 K HA -0.038 4.261 4.320 -0.035 0.000 0.277 365 K C 0.196 176.735 176.600 -0.101 0.000 1.025 365 K CA 0.966 57.196 56.287 -0.096 0.000 1.112 365 K CB -0.499 31.962 32.500 -0.065 0.000 0.859 365 K HN 0.533 nan 8.250 nan 0.000 0.485 366 S N 1.740 117.377 115.700 -0.105 0.000 3.171 366 S HA -0.172 4.277 4.470 -0.035 0.000 0.279 366 S C 0.675 175.204 174.600 -0.118 0.000 1.294 366 S CA 0.666 58.816 58.200 -0.083 0.000 1.077 366 S CB -1.460 61.710 63.200 -0.049 0.000 1.298 366 S HN 0.743 nan 8.310 nan 0.000 0.666 367 L N 0.768 121.841 121.223 -0.249 0.000 2.079 367 L HA 0.099 4.418 4.340 -0.035 0.000 0.210 367 L C 1.382 178.138 176.870 -0.192 0.000 1.081 367 L CA 2.149 56.797 54.840 -0.321 0.000 0.752 367 L CB -0.429 41.261 42.059 -0.615 0.000 0.896 367 L HN 0.568 nan 8.230 nan 0.000 0.433 368 F N -1.045 118.960 119.950 0.092 0.000 2.664 368 F HA 0.211 4.732 4.527 -0.010 0.000 0.303 368 F C 1.045 176.820 175.800 -0.042 0.000 1.092 368 F CA -0.642 57.389 58.000 0.051 0.000 1.305 368 F CB -0.114 38.938 39.000 0.086 0.000 1.054 368 F HN 0.056 nan 8.300 nan 0.000 0.565 369 E N 0.975 121.205 120.200 0.051 0.000 2.414 369 E HA 0.210 4.539 4.350 -0.035 0.000 0.263 369 E C 1.324 177.812 176.600 -0.186 0.000 1.000 369 E CA 0.782 57.154 56.400 -0.045 0.000 0.914 369 E CB 0.601 30.290 29.700 -0.019 0.000 0.948 369 E HN 0.464 nan 8.360 nan 0.000 0.444 370 G N 4.003 112.491 108.800 -0.521 0.000 2.168 370 G HA2 -0.278 3.661 3.960 -0.035 0.000 0.263 370 G HA3 -0.278 3.661 3.960 -0.035 0.000 0.263 370 G C 0.424 174.771 174.900 -0.923 0.000 0.977 370 G CA 0.452 44.922 45.100 -1.049 0.000 0.659 370 G HN 0.544 nan 8.290 nan 0.000 0.533 371 L N 0.879 121.772 121.223 -0.549 0.000 2.672 371 L HA 0.348 4.667 4.340 -0.035 0.000 0.238 371 L C 1.778 178.498 176.870 -0.249 0.000 1.392 371 L CA -0.583 54.088 54.840 -0.282 0.000 1.238 371 L CB -0.756 41.232 42.059 -0.118 0.000 1.548 371 L HN 0.202 nan 8.230 nan 0.000 0.423 372 F N -0.466 119.500 119.950 0.026 0.000 2.202 372 F HA -0.194 4.315 4.527 -0.030 0.000 0.301 372 F C 2.227 178.034 175.800 0.012 0.000 1.082 372 F CA 0.831 58.846 58.000 0.024 0.000 1.313 372 F CB -0.087 38.944 39.000 0.052 0.000 1.024 372 F HN 0.272 nan 8.300 nan 0.000 0.495 373 S N 0.114 115.902 115.700 0.147 0.000 2.634 373 S HA 0.125 4.575 4.470 -0.035 0.000 0.221 373 S C 0.382 174.986 174.600 0.007 0.000 0.952 373 S CA -0.319 57.927 58.200 0.077 0.000 0.930 373 S CB -0.342 62.897 63.200 0.064 0.000 0.780 373 S HN 0.032 nan 8.310 nan 0.000 0.498 374 L N 2.336 123.540 121.223 -0.031 0.000 2.462 374 L HA 0.127 4.446 4.340 -0.035 0.000 0.272 374 L C 0.948 177.762 176.870 -0.094 0.000 1.166 374 L CA 0.980 55.764 54.840 -0.095 0.000 0.880 374 L CB 0.532 42.498 42.059 -0.156 0.000 1.142 374 L HN 0.122 nan 8.230 nan 0.000 0.473 375 Q N 3.805 123.544 119.800 -0.101 0.000 2.471 375 Q HA 0.260 4.579 4.340 -0.035 0.000 0.241 375 Q C -0.896 175.030 176.000 -0.124 0.000 0.886 375 Q CA 0.059 55.806 55.803 -0.093 0.000 0.953 375 Q CB 0.589 29.288 28.738 -0.065 0.000 1.108 375 Q HN 0.625 nan 8.270 nan 0.000 0.575 376 L N -1.153 119.989 121.223 -0.136 0.000 2.408 376 L HA 0.712 5.031 4.340 -0.035 0.000 0.268 376 L C -1.402 175.360 176.870 -0.180 0.000 0.986 376 L CA -1.119 53.634 54.840 -0.145 0.000 0.820 376 L CB 1.716 43.717 42.059 -0.097 0.000 1.303 376 L HN -0.164 nan 8.230 nan 0.000 0.411 377 L N 4.905 126.005 121.223 -0.205 0.000 2.446 377 L HA 0.643 4.962 4.340 -0.035 0.000 0.268 377 L C -1.738 175.055 176.870 -0.130 0.000 0.975 377 L CA -0.330 54.368 54.840 -0.237 0.000 0.848 377 L CB 1.612 43.425 42.059 -0.410 0.000 1.225 377 L HN 0.723 nan 8.230 nan 0.000 0.410 378 L N 6.700 127.903 121.223 -0.035 0.000 2.295 378 L HA 0.435 4.754 4.340 -0.035 0.000 0.281 378 L C 0.302 177.256 176.870 0.139 0.000 1.018 378 L CA -0.233 54.655 54.840 0.081 0.000 0.841 378 L CB 1.509 43.674 42.059 0.178 0.000 1.218 378 L HN 0.654 nan 8.230 nan 0.000 0.424 379 L N 2.664 123.980 121.223 0.154 0.000 2.906 379 L HA 0.150 4.470 4.340 -0.035 0.000 0.255 379 L C 0.944 177.941 176.870 0.212 0.000 1.166 379 L CA -0.267 54.691 54.840 0.197 0.000 0.977 379 L CB 0.023 42.218 42.059 0.226 0.000 1.313 379 L HN 0.695 nan 8.230 nan 0.000 0.549 380 N N 1.560 120.396 118.700 0.226 0.000 2.344 380 N HA -0.025 4.694 4.740 -0.035 0.000 0.236 380 N C 0.714 176.357 175.510 0.221 0.000 1.279 380 N CA 0.758 53.948 53.050 0.233 0.000 0.882 380 N CB 0.735 39.372 38.487 0.251 0.000 1.110 380 N HN 0.066 nan 8.380 nan 0.000 0.436 381 A N -0.149 122.770 122.820 0.166 0.000 2.610 381 A HA -0.223 4.076 4.320 -0.035 0.000 0.299 381 A C -0.354 177.305 177.584 0.126 0.000 1.487 381 A CA 0.634 52.750 52.037 0.130 0.000 0.743 381 A CB -2.130 16.971 19.000 0.168 0.000 1.070 381 A HN 0.875 nan 8.150 nan 0.000 0.439 382 N N -0.760 118.001 118.700 0.101 0.000 3.312 382 N HA 0.519 5.238 4.740 -0.035 0.000 0.361 382 N C 0.399 175.939 175.510 0.050 0.000 1.476 382 N CA -0.520 52.581 53.050 0.086 0.000 0.669 382 N CB 0.623 39.175 38.487 0.109 0.000 1.629 382 N HN 0.366 nan 8.380 nan 0.000 0.612 383 K N 0.644 121.070 120.400 0.044 0.000 2.676 383 K HA 0.441 4.740 4.320 -0.035 0.000 0.205 383 K C -0.487 176.127 176.600 0.023 0.000 1.084 383 K CA -0.121 56.179 56.287 0.021 0.000 1.057 383 K CB 0.346 32.857 32.500 0.019 0.000 0.791 383 K HN 0.364 nan 8.250 nan 0.000 0.484 384 I N 2.466 123.061 120.570 0.040 0.000 2.587 384 I HA -0.053 4.096 4.170 -0.035 0.000 0.284 384 I C 0.464 176.598 176.117 0.029 0.000 1.134 384 I CA 0.100 61.432 61.300 0.053 0.000 1.410 384 I CB 0.088 38.147 38.000 0.098 0.000 1.392 384 I HN 0.205 nan 8.210 nan 0.000 0.545 388 R N 0.890 121.329 120.500 -0.102 0.000 2.590 388 R HA 0.114 4.433 4.340 -0.035 0.000 0.274 388 R C 0.998 177.215 176.300 -0.140 0.000 1.061 388 R CA -0.176 55.858 56.100 -0.110 0.000 1.081 388 R CB 1.459 31.690 30.300 -0.115 0.000 0.984 388 R HN 0.498 nan 8.270 nan 0.000 0.448 389 V N 2.492 122.339 119.914 -0.112 0.000 2.453 389 V HA -0.247 3.852 4.120 -0.035 0.000 0.252 389 V C 1.305 177.338 176.094 -0.101 0.000 1.068 389 V CA 2.598 64.826 62.300 -0.120 0.000 1.070 389 V CB -0.388 31.363 31.823 -0.121 0.000 0.664 389 V HN 0.909 nan 8.190 nan 0.000 0.461 390 D N -0.335 120.011 120.400 -0.089 0.000 2.324 390 D HA 0.141 4.760 4.640 -0.035 0.000 0.235 390 D C 1.682 177.929 176.300 -0.088 0.000 1.095 390 D CA 0.801 54.768 54.000 -0.055 0.000 0.871 390 D CB -0.037 40.743 40.800 -0.032 0.000 0.906 390 D HN 0.434 nan 8.370 nan 0.000 0.522 391 A N 0.207 122.887 122.820 -0.234 0.000 1.940 391 A HA -0.072 4.228 4.320 -0.035 0.000 0.219 391 A C 1.262 178.729 177.584 -0.195 0.000 1.176 391 A CA 0.810 52.610 52.037 -0.395 0.000 0.631 391 A CB -0.752 17.732 19.000 -0.861 0.000 0.814 391 A HN 0.382 nan 8.150 nan 0.000 0.446 392 F N -1.286 118.769 119.950 0.174 0.000 2.850 392 F HA 0.236 4.746 4.527 -0.027 0.000 0.329 392 F C 1.561 177.377 175.800 0.027 0.000 1.182 392 F CA -0.097 57.967 58.000 0.107 0.000 1.270 392 F CB 0.157 39.204 39.000 0.078 0.000 0.979 392 F HN 0.265 nan 8.300 nan 0.000 0.506 393 Q N 1.002 120.890 119.800 0.147 0.000 2.112 393 Q HA -0.210 4.110 4.340 -0.035 0.000 0.206 393 Q C 0.840 176.833 176.000 -0.011 0.000 0.987 393 Q CA 2.177 58.037 55.803 0.095 0.000 0.858 393 Q CB 0.116 28.903 28.738 0.083 0.000 0.905 393 Q HN 0.277 nan 8.270 nan 0.000 0.420 394 D N -0.511 119.841 120.400 -0.080 0.000 2.369 394 D HA 0.123 4.742 4.640 -0.035 0.000 0.211 394 D C -0.229 175.846 176.300 -0.375 0.000 1.077 394 D CA 0.141 54.021 54.000 -0.199 0.000 0.842 394 D CB 0.444 41.169 40.800 -0.125 0.000 0.947 394 D HN 0.283 nan 8.370 nan 0.000 0.509 395 L N 1.547 122.589 121.223 -0.302 0.000 2.865 395 L HA 0.203 4.523 4.340 -0.035 0.000 0.233 395 L C 1.195 177.983 176.870 -0.136 0.000 1.320 395 L CA -0.340 54.397 54.840 -0.173 0.000 1.225 395 L CB -0.115 41.874 42.059 -0.116 0.000 1.542 395 L HN -0.071 nan 8.230 nan 0.000 0.432 396 H N 0.103 119.235 119.070 0.103 0.000 2.491 396 H HA 0.011 4.547 4.556 -0.033 0.000 0.290 396 H C 1.089 176.440 175.328 0.040 0.000 1.050 396 H CA 0.875 56.970 56.048 0.078 0.000 1.309 396 H CB 0.264 30.084 29.762 0.096 0.000 1.392 396 H HN 0.499 nan 8.280 nan 0.000 0.554 397 N N 0.642 119.409 118.700 0.112 0.000 2.230 397 N HA 0.004 4.723 4.740 -0.035 0.000 0.202 397 N C 0.286 175.787 175.510 -0.015 0.000 1.119 397 N CA -0.145 52.936 53.050 0.053 0.000 0.851 397 N CB 0.549 39.073 38.487 0.062 0.000 0.990 397 N HN 0.129 nan 8.380 nan 0.000 0.497 398 L N 1.916 123.107 121.223 -0.054 0.000 2.477 398 L HA 0.071 4.390 4.340 -0.035 0.000 0.272 398 L C 1.018 177.817 176.870 -0.118 0.000 1.157 398 L CA 0.416 55.182 54.840 -0.124 0.000 0.889 398 L CB 0.424 42.359 42.059 -0.206 0.000 1.158 398 L HN -0.048 nan 8.230 nan 0.000 0.473 399 N N 3.633 122.262 118.700 -0.119 0.000 2.432 399 N HA 0.135 4.854 4.740 -0.035 0.000 0.174 399 N C -0.565 174.856 175.510 -0.147 0.000 1.037 399 N CA 0.237 53.221 53.050 -0.111 0.000 0.892 399 N CB 0.262 38.699 38.487 -0.084 0.000 1.049 399 N HN 0.456 nan 8.380 nan 0.000 0.442 400 L N 0.944 122.064 121.223 -0.171 0.000 2.406 400 L HA 0.561 4.880 4.340 -0.035 0.000 0.272 400 L C -1.714 175.015 176.870 -0.235 0.000 0.980 400 L CA -0.870 53.853 54.840 -0.197 0.000 0.831 400 L CB 1.717 43.689 42.059 -0.146 0.000 1.253 400 L HN -0.165 nan 8.230 nan 0.000 0.406 401 L N 3.944 124.999 121.223 -0.281 0.000 2.341 401 L HA 0.793 5.112 4.340 -0.035 0.000 0.278 401 L C -0.740 176.032 176.870 -0.163 0.000 1.005 401 L CA 0.193 54.857 54.840 -0.294 0.000 0.818 401 L CB 2.032 43.807 42.059 -0.472 0.000 1.259 401 L HN 0.714 nan 8.230 nan 0.000 0.418 402 S N 4.518 120.190 115.700 -0.047 0.000 2.596 402 S HA 0.566 5.015 4.470 -0.035 0.000 0.318 402 S C -0.111 174.582 174.600 0.154 0.000 1.097 402 S CA -0.485 57.776 58.200 0.101 0.000 1.080 402 S CB 0.830 64.134 63.200 0.173 0.000 0.991 402 S HN 0.621 nan 8.310 nan 0.000 0.471 403 L N 4.862 126.215 121.223 0.217 0.000 2.766 403 L HA 0.398 4.718 4.340 -0.035 0.000 0.242 403 L C 0.170 177.192 176.870 0.253 0.000 1.136 403 L CA -0.212 54.777 54.840 0.250 0.000 0.933 403 L CB -1.074 41.168 42.059 0.306 0.000 1.241 403 L HN 0.817 nan 8.230 nan 0.000 0.522 404 Y N 2.076 122.464 120.300 0.147 0.000 2.904 404 Y HA -0.001 4.528 4.550 -0.035 0.000 0.336 404 Y C 0.879 176.818 175.900 0.065 0.000 1.263 404 Y CA 0.559 58.722 58.100 0.107 0.000 1.547 404 Y CB 0.050 38.550 38.460 0.066 0.000 1.272 404 Y HN 0.379 nan 8.280 nan 0.000 0.596 405 D N 3.550 123.629 120.400 -0.534 0.000 2.990 405 D HA -0.238 4.381 4.640 -0.035 0.000 0.245 405 D C -1.331 174.887 176.300 -0.137 0.000 1.120 405 D CA 0.895 54.649 54.000 -0.410 0.000 0.838 405 D CB -1.069 39.510 40.800 -0.368 0.000 1.000 405 D HN 0.738 nan 8.370 nan 0.000 0.420 406 N N 0.426 119.052 118.700 -0.124 0.000 3.455 406 N HA 0.384 5.103 4.740 -0.035 0.000 0.358 406 N C 0.110 175.554 175.510 -0.110 0.000 1.580 406 N CA -0.613 52.399 53.050 -0.063 0.000 0.692 406 N CB 0.700 39.188 38.487 0.003 0.000 1.978 406 N HN 0.070 nan 8.380 nan 0.000 0.651 407 K N 0.996 121.346 120.400 -0.084 0.000 2.726 407 K HA 0.400 4.699 4.320 -0.035 0.000 0.209 407 K C -0.460 176.064 176.600 -0.127 0.000 1.082 407 K CA -0.087 56.137 56.287 -0.104 0.000 1.081 407 K CB 0.189 32.654 32.500 -0.057 0.000 0.830 407 K HN 0.270 nan 8.250 nan 0.000 0.470 408 L N 1.561 122.664 121.223 -0.201 0.000 2.319 408 L HA 0.117 4.436 4.340 -0.035 0.000 0.280 408 L C 1.390 178.080 176.870 -0.300 0.000 1.099 408 L CA 0.062 54.792 54.840 -0.183 0.000 0.828 408 L CB 0.847 42.839 42.059 -0.112 0.000 1.150 408 L HN 0.199 nan 8.230 nan 0.000 0.442 409 Q N 1.220 120.977 119.800 -0.072 0.000 2.391 409 Q HA 0.128 4.448 4.340 -0.035 0.000 0.211 409 Q C -0.350 175.790 176.000 0.234 0.000 0.908 409 Q CA 0.519 56.333 55.803 0.019 0.000 0.920 409 Q CB 0.792 29.552 28.738 0.036 0.000 1.056 409 Q HN 0.793 nan 8.270 nan 0.000 0.523 410 T N -0.663 114.054 114.554 0.272 0.000 2.802 410 T HA 0.569 4.898 4.350 -0.035 0.000 0.311 410 T C -0.995 173.905 174.700 0.334 0.000 1.405 410 T CA -0.657 61.644 62.100 0.335 0.000 1.016 410 T CB 1.634 70.634 68.868 0.221 0.000 1.352 410 T HN -0.037 nan 8.240 nan 0.000 0.498 411 I N 1.116 121.876 120.570 0.315 0.000 2.499 411 I HA 0.615 4.765 4.170 -0.035 0.000 0.288 411 I C 0.172 176.504 176.117 0.358 0.000 1.048 411 I CA -1.109 60.363 61.300 0.287 0.000 1.062 411 I CB 1.792 39.933 38.000 0.236 0.000 1.238 411 I HN 0.898 nan 8.210 nan 0.000 0.426 412 A N 5.880 128.771 122.820 0.119 0.000 2.388 412 A HA 0.278 4.577 4.320 -0.035 0.000 0.257 412 A C 0.180 177.506 177.584 -0.430 0.000 1.095 412 A CA -0.321 51.703 52.037 -0.021 0.000 0.791 412 A CB 0.371 19.321 19.000 -0.083 0.000 1.029 412 A HN 0.765 nan 8.150 nan 0.000 0.489 413 K N 0.882 120.862 120.400 -0.701 0.000 2.491 413 K HA 0.256 4.556 4.320 -0.035 0.000 0.279 413 K C 1.203 177.269 176.600 -0.890 0.000 1.026 413 K CA 1.379 56.812 56.287 -1.423 0.000 1.070 413 K CB -0.168 31.916 32.500 -0.693 0.000 0.887 413 K HN 1.487 nan 8.250 nan 0.000 0.481 414 G N 2.558 110.765 108.800 -0.988 0.000 2.238 414 G HA2 -0.258 3.681 3.960 -0.035 0.000 0.217 414 G HA3 -0.258 3.681 3.960 -0.035 0.000 0.217 414 G C 0.916 175.611 174.900 -0.341 0.000 0.996 414 G CA 0.286 45.102 45.100 -0.474 0.000 0.632 414 G HN 0.652 nan 8.290 nan 0.000 0.503 415 T N 0.409 114.685 114.554 -0.463 0.000 2.833 415 T HA 0.038 4.367 4.350 -0.035 0.000 0.269 415 T C 1.800 176.659 174.700 0.265 0.000 1.054 415 T CA 1.487 63.507 62.100 -0.135 0.000 1.135 415 T CB -0.310 68.475 68.868 -0.139 0.000 0.869 415 T HN 0.495 nan 8.240 nan 0.000 0.466 416 F N 0.687 120.594 119.950 -0.072 0.000 2.749 416 F HA 0.174 4.679 4.527 -0.038 0.000 0.300 416 F C 2.485 178.315 175.800 0.049 0.000 1.103 416 F CA -0.712 57.285 58.000 -0.005 0.000 1.342 416 F CB -0.059 38.778 39.000 -0.271 0.000 1.098 416 F HN 0.063 nan 8.300 nan 0.000 0.586 417 S N 1.356 117.161 115.700 0.176 0.000 2.387 417 S HA -0.162 4.287 4.470 -0.035 0.000 0.230 417 S C -0.651 174.073 174.600 0.206 0.000 1.035 417 S CA 1.456 59.753 58.200 0.161 0.000 1.014 417 S CB -1.206 62.032 63.200 0.064 0.000 0.836 417 S HN 0.276 nan 8.310 nan 0.000 0.466 418 P HA 0.085 nan 4.420 nan 0.000 0.233 418 P C -0.075 177.405 177.300 0.300 0.000 1.167 418 P CA 0.583 63.867 63.100 0.306 0.000 0.770 418 P CB -0.140 31.704 31.700 0.240 0.000 0.837 419 L N 0.430 121.784 121.223 0.219 0.000 2.423 419 L HA 0.275 4.595 4.340 -0.035 0.000 0.249 419 L C 2.021 178.972 176.870 0.136 0.000 1.276 419 L CA -0.292 54.625 54.840 0.129 0.000 1.199 419 L CB -0.119 41.959 42.059 0.032 0.000 1.407 419 L HN -0.052 nan 8.230 nan 0.000 0.410 420 R N 1.893 122.483 120.500 0.149 0.000 2.075 420 R HA -0.112 4.207 4.340 -0.035 0.000 0.232 420 R C 1.721 178.055 176.300 0.056 0.000 1.126 420 R CA 1.551 57.713 56.100 0.103 0.000 0.963 420 R CB 0.175 30.532 30.300 0.095 0.000 0.858 420 R HN 0.591 nan 8.270 nan 0.000 0.435 421 A N 0.591 123.437 122.820 0.042 0.000 2.307 421 A HA 0.152 4.452 4.320 -0.035 0.000 0.218 421 A C 0.629 178.196 177.584 -0.029 0.000 1.228 421 A CA -0.416 51.624 52.037 0.005 0.000 0.857 421 A CB -0.154 18.849 19.000 0.005 0.000 0.897 421 A HN 0.307 nan 8.150 nan 0.000 0.495 422 I N 0.292 120.843 120.570 -0.032 0.000 2.668 422 I HA -0.017 4.132 4.170 -0.035 0.000 0.285 422 I C 0.921 176.992 176.117 -0.077 0.000 1.168 422 I CA 0.806 62.061 61.300 -0.076 0.000 1.424 422 I CB 0.727 38.669 38.000 -0.096 0.000 1.377 422 I HN 0.383 nan 8.210 nan 0.000 0.560 423 Q N 3.899 123.639 119.800 -0.101 0.000 2.140 423 Q HA 0.272 4.592 4.340 -0.035 0.000 0.227 423 Q C -0.673 175.251 176.000 -0.126 0.000 0.798 423 Q CA 0.053 55.797 55.803 -0.098 0.000 0.987 423 Q CB 0.969 29.660 28.738 -0.079 0.000 1.161 423 Q HN 0.696 nan 8.270 nan 0.000 0.480 424 T N 0.625 115.075 114.554 -0.174 0.000 3.105 424 T HA 0.539 4.868 4.350 -0.035 0.000 0.321 424 T C -1.061 173.440 174.700 -0.333 0.000 1.135 424 T CA -0.386 61.561 62.100 -0.255 0.000 1.053 424 T CB 1.686 70.383 68.868 -0.285 0.000 1.133 424 T HN -0.015 nan 8.240 nan 0.000 0.463 425 M N 2.242 121.625 119.600 -0.362 0.000 2.386 425 M HA 0.414 4.873 4.480 -0.035 0.000 0.293 425 M C -1.382 174.733 176.300 -0.309 0.000 1.120 425 M CA -0.611 54.497 55.300 -0.320 0.000 0.909 425 M CB 2.459 34.956 32.600 -0.171 0.000 1.661 425 M HN 0.722 nan 8.290 nan 0.000 0.452 426 H N 3.945 123.026 119.070 0.019 0.000 2.792 426 H HA 0.403 4.938 4.556 -0.035 0.000 0.298 426 H C 0.014 175.460 175.328 0.197 0.000 1.042 426 H CA -0.441 55.657 56.048 0.084 0.000 1.300 426 H CB 1.168 30.940 29.762 0.016 0.000 1.431 426 H HN 0.556 nan 8.280 nan 0.000 0.496 427 L N 1.542 122.985 121.223 0.367 0.000 2.858 427 L HA 0.405 4.725 4.340 -0.035 0.000 0.251 427 L C 1.137 178.286 176.870 0.463 0.000 1.149 427 L CA -0.128 54.955 54.840 0.405 0.000 0.955 427 L CB 0.455 42.721 42.059 0.346 0.000 1.289 427 L HN 0.496 nan 8.230 nan 0.000 0.542 428 A N -0.276 122.805 122.820 0.436 0.000 2.296 428 A HA 0.319 4.618 4.320 -0.035 0.000 0.264 428 A C 0.380 177.977 177.584 0.022 0.000 1.097 428 A CA 0.003 52.236 52.037 0.326 0.000 0.811 428 A CB 0.264 19.482 19.000 0.363 0.000 1.072 428 A HN 0.371 nan 8.150 nan 0.000 0.495 429 Q N -0.283 119.480 119.800 -0.060 0.000 2.464 429 Q HA -0.136 4.183 4.340 -0.035 0.000 0.304 429 Q C -0.946 174.893 176.000 -0.268 0.000 1.401 429 Q CA 0.891 56.542 55.803 -0.252 0.000 0.806 429 Q CB -1.833 26.546 28.738 -0.599 0.000 1.134 429 Q HN 0.769 nan 8.270 nan 0.000 0.411 430 N N 0.700 119.240 118.700 -0.267 0.000 2.235 430 N HA 0.340 5.059 4.740 -0.035 0.000 0.293 430 N C -2.539 172.675 175.510 -0.494 0.000 1.083 430 N CA -1.305 51.441 53.050 -0.506 0.000 0.801 430 N CB 2.156 40.033 38.487 -1.016 0.000 1.559 430 N HN -0.181 nan 8.380 nan 0.000 0.472 431 P HA 0.193 nan 4.420 nan 0.000 0.226 431 P C -0.579 176.629 177.300 -0.154 0.000 1.783 431 P CA -0.082 62.898 63.100 -0.200 0.000 0.980 431 P CB -1.009 30.612 31.700 -0.131 0.000 1.967 432 F N 1.180 121.145 119.950 0.025 0.000 2.538 432 F HA 0.163 4.668 4.527 -0.036 0.000 0.371 432 F C 1.502 177.317 175.800 0.026 0.000 1.087 432 F CA -0.234 57.789 58.000 0.039 0.000 1.250 432 F CB 0.548 39.580 39.000 0.052 0.000 1.110 432 F HN 0.017 nan 8.300 nan 0.000 0.570 433 I N 3.829 124.550 120.570 0.252 0.000 2.328 433 I HA 0.147 4.296 4.170 -0.035 0.000 0.287 433 I C -0.642 175.562 176.117 0.146 0.000 1.012 433 I CA -0.424 60.963 61.300 0.144 0.000 1.195 433 I CB 1.047 39.112 38.000 0.109 0.000 1.350 433 I HN 0.587 nan 8.210 nan 0.000 0.464 434 c N 5.443 124.063 118.600 0.034 0.000 2.700 434 c HA 0.159 4.708 4.570 -0.035 0.000 0.529 434 c C 0.683 174.710 174.090 -0.105 0.000 1.093 434 c CA -0.712 55.571 56.329 -0.078 0.000 1.320 434 c CB -2.171 40.033 42.510 -0.511 0.000 1.478 434 c HN 0.703 nan 8.230 nan 0.000 0.598 435 D N -0.156 120.306 120.400 0.102 0.000 2.564 435 D HA 0.135 4.755 4.640 -0.035 0.000 0.273 435 D C 1.474 177.869 176.300 0.159 0.000 1.192 435 D CA -0.828 53.222 54.000 0.084 0.000 1.080 435 D CB -0.151 40.697 40.800 0.080 0.000 1.160 435 D HN 0.357 nan 8.370 nan 0.000 0.607 436 c N -1.702 116.901 118.600 0.005 0.000 2.401 436 c HA -0.082 4.467 4.570 -0.035 0.000 0.286 436 c C 2.094 176.142 174.090 -0.070 0.000 1.332 436 c CA 0.809 57.103 56.329 -0.058 0.000 1.795 436 c CB -2.101 40.297 42.510 -0.188 0.000 1.922 436 c HN 0.609 nan 8.230 nan 0.000 0.520 437 H N -0.846 118.325 119.070 0.167 0.000 2.548 437 H HA 0.204 4.740 4.556 -0.033 0.000 0.268 437 H C 1.598 177.070 175.328 0.240 0.000 0.975 437 H CA 0.742 56.902 56.048 0.188 0.000 1.195 437 H CB 0.138 29.990 29.762 0.149 0.000 1.397 437 H HN 0.384 nan 8.280 nan 0.000 0.572 438 L N 0.156 121.515 121.223 0.227 0.000 2.693 438 L HA 0.141 4.461 4.340 -0.035 0.000 0.235 438 L C 1.763 178.407 176.870 -0.378 0.000 1.127 438 L CA 0.527 55.351 54.840 -0.026 0.000 0.914 438 L CB 0.035 42.165 42.059 0.118 0.000 1.193 438 L HN -0.031 nan 8.230 nan 0.000 0.502 439 K N 0.059 120.329 120.400 -0.217 0.000 2.044 439 K HA -0.222 4.077 4.320 -0.035 0.000 0.210 439 K C 2.008 178.374 176.600 -0.390 0.000 1.049 439 K CA 2.303 58.323 56.287 -0.445 0.000 0.927 439 K CB -0.371 32.064 32.500 -0.107 0.000 0.713 439 K HN 0.614 nan 8.250 nan 0.000 0.443 440 W N 1.099 122.292 121.300 -0.178 0.000 2.331 440 W HA -0.234 4.406 4.660 -0.033 0.000 0.291 440 W C 1.378 177.833 176.519 -0.106 0.000 1.214 440 W CA 0.433 57.711 57.345 -0.111 0.000 1.228 440 W CB -0.787 28.627 29.460 -0.077 0.000 1.135 440 W HN 0.086 nan 8.180 nan 0.000 0.537 441 L N 2.396 122.833 121.223 -1.311 0.000 2.209 441 L HA 0.187 4.506 4.340 -0.035 0.000 0.207 441 L C 2.780 179.284 176.870 -0.609 0.000 1.094 441 L CA 2.394 56.376 54.840 -1.431 0.000 0.790 441 L CB -1.199 39.884 42.059 -1.628 0.000 0.932 441 L HN -0.004 nan 8.230 nan 0.000 0.447 442 A N -0.243 122.189 122.820 -0.646 0.000 1.859 442 A HA -0.273 4.026 4.320 -0.035 0.000 0.217 442 A C 2.019 179.472 177.584 -0.219 0.000 1.198 442 A CA 2.201 53.950 52.037 -0.481 0.000 0.629 442 A CB -1.028 17.391 19.000 -0.968 0.000 0.830 442 A HN 0.514 nan 8.150 nan 0.000 0.446 443 D N -1.920 118.364 120.400 -0.194 0.000 2.123 443 D HA -0.171 4.448 4.640 -0.035 0.000 0.196 443 D C 1.717 178.056 176.300 0.065 0.000 0.992 443 D CA 1.729 55.713 54.000 -0.026 0.000 0.833 443 D CB -0.481 40.326 40.800 0.012 0.000 0.954 443 D HN 0.667 nan 8.370 nan 0.000 0.455 444 Y N 0.951 121.231 120.300 -0.033 0.000 2.200 444 Y HA -0.094 4.437 4.550 -0.032 0.000 0.290 444 Y C 2.101 178.020 175.900 0.031 0.000 1.137 444 Y CA 1.295 59.433 58.100 0.063 0.000 1.163 444 Y CB -0.143 38.420 38.460 0.172 0.000 0.988 444 Y HN -0.098 nan 8.280 nan 0.000 0.518 445 L N -0.942 120.355 121.223 0.124 0.000 2.418 445 L HA -0.075 4.244 4.340 -0.035 0.000 0.218 445 L C 1.964 178.836 176.870 0.004 0.000 1.125 445 L CA 0.729 55.613 54.840 0.074 0.000 0.835 445 L CB -0.403 41.706 42.059 0.083 0.000 0.953 445 L HN 0.265 nan 8.230 nan 0.000 0.454 446 H N -0.214 118.816 119.070 -0.068 0.000 2.372 446 H HA -0.080 4.455 4.556 -0.035 0.000 0.301 446 H C 2.165 177.444 175.328 -0.082 0.000 1.065 446 H CA 1.842 57.852 56.048 -0.064 0.000 1.364 446 H CB 0.246 29.976 29.762 -0.053 0.000 1.406 446 H HN 0.019 nan 8.280 nan 0.000 0.521 447 T N 0.537 115.031 114.554 -0.100 0.000 2.904 447 T HA -0.035 4.294 4.350 -0.035 0.000 0.267 447 T C 0.387 174.954 174.700 -0.222 0.000 1.059 447 T CA 0.849 62.859 62.100 -0.150 0.000 1.137 447 T CB -0.042 68.768 68.868 -0.097 0.000 0.879 447 T HN 0.339 nan 8.240 nan 0.000 0.467 448 N N 2.407 120.930 118.700 -0.296 0.000 2.976 448 N HA 0.213 4.932 4.740 -0.035 0.000 0.255 448 N C -2.977 172.406 175.510 -0.212 0.000 1.312 448 N CA -1.128 51.735 53.050 -0.312 0.000 0.897 448 N CB 1.571 39.713 38.487 -0.575 0.000 1.184 448 N HN 0.244 nan 8.380 nan 0.000 0.497 449 P HA 0.214 nan 4.420 nan 0.000 0.225 449 P C 0.706 177.951 177.300 -0.091 0.000 1.830 449 P CA -0.247 62.776 63.100 -0.128 0.000 1.051 449 P CB -0.537 31.068 31.700 -0.159 0.000 1.929 450 I N -1.963 118.559 120.570 -0.079 0.000 3.927 450 I HA 0.385 4.534 4.170 -0.035 0.000 0.332 450 I C -0.142 175.935 176.117 -0.068 0.000 1.485 450 I CA -0.548 60.704 61.300 -0.079 0.000 1.131 450 I CB 0.130 38.072 38.000 -0.097 0.000 1.092 450 I HN -0.079 nan 8.210 nan 0.000 0.410 451 E N 1.376 121.562 120.200 -0.023 0.000 2.204 451 E HA 0.286 4.615 4.350 -0.035 0.000 0.276 451 E C 0.627 177.255 176.600 0.046 0.000 0.974 451 E CA -0.120 56.295 56.400 0.024 0.000 0.815 451 E CB 1.765 31.505 29.700 0.068 0.000 1.119 451 E HN 0.287 nan 8.360 nan 0.000 0.393 452 T N -1.346 113.269 114.554 0.102 0.000 2.983 452 T HA -0.014 4.315 4.350 -0.035 0.000 0.250 452 T C 1.132 175.875 174.700 0.070 0.000 1.037 452 T CA -0.044 62.104 62.100 0.080 0.000 1.142 452 T CB 0.245 69.175 68.868 0.102 0.000 0.876 452 T HN 0.205 nan 8.240 nan 0.000 0.455 453 S N 1.464 117.227 115.700 0.104 0.000 2.516 453 S HA 0.599 5.048 4.470 -0.035 0.000 0.268 453 S C 0.476 175.159 174.600 0.138 0.000 1.251 453 S CA -0.874 57.383 58.200 0.095 0.000 1.153 453 S CB -0.215 63.024 63.200 0.066 0.000 1.009 453 S HN 0.714 nan 8.310 nan 0.000 0.479 454 G N 2.977 111.843 108.800 0.110 0.000 2.414 454 G HA2 0.441 4.380 3.960 -0.035 0.000 0.236 454 G HA3 0.441 4.380 3.960 -0.035 0.000 0.236 454 G C 0.295 175.280 174.900 0.142 0.000 1.293 454 G CA -0.110 45.058 45.100 0.112 0.000 0.869 454 G HN 0.957 nan 8.290 nan 0.000 0.556 455 A N 2.810 125.718 122.820 0.146 0.000 2.388 455 A HA 0.599 4.898 4.320 -0.035 0.000 0.257 455 A C 0.757 178.432 177.584 0.150 0.000 1.095 455 A CA -0.209 51.947 52.037 0.198 0.000 0.791 455 A CB 0.463 19.549 19.000 0.143 0.000 1.029 455 A HN 0.740 nan 8.150 nan 0.000 0.489 456 R N 0.802 121.433 120.500 0.218 0.000 2.664 456 R HA 0.423 4.742 4.340 -0.035 0.000 0.286 456 R C -0.943 175.475 176.300 0.197 0.000 0.967 456 R CA -0.629 55.566 56.100 0.159 0.000 0.933 456 R CB 1.551 31.921 30.300 0.117 0.000 1.146 456 R HN 0.783 nan 8.270 nan 0.000 0.468 457 c N 1.155 119.821 118.600 0.110 0.000 2.662 457 c HA 0.064 4.614 4.570 -0.035 0.000 0.420 457 c C 1.815 175.947 174.090 0.070 0.000 1.314 457 c CA -0.015 56.362 56.329 0.081 0.000 1.963 457 c CB 0.796 43.279 42.510 -0.045 0.000 2.686 457 c HN 0.802 nan 8.230 nan 0.000 0.609 458 T N 0.412 115.011 114.554 0.075 0.000 2.990 458 T HA 0.131 4.460 4.350 -0.035 0.000 0.249 458 T C 0.401 175.107 174.700 0.010 0.000 1.039 458 T CA 0.695 62.817 62.100 0.037 0.000 1.036 458 T CB 0.065 68.953 68.868 0.034 0.000 0.994 458 T HN 0.739 nan 8.240 nan 0.000 0.489 459 S N 0.852 116.553 115.700 0.002 0.000 2.552 459 S HA 0.530 4.979 4.470 -0.035 0.000 0.272 459 S C -2.915 171.654 174.600 -0.051 0.000 1.150 459 S CA -1.240 56.950 58.200 -0.017 0.000 0.849 459 S CB 1.838 65.038 63.200 0.001 0.000 1.113 459 S HN -0.092 nan 8.310 nan 0.000 0.458 460 P HA 0.317 nan 4.420 nan 0.000 0.275 460 P C 0.318 177.586 177.300 -0.053 0.000 1.266 460 P CA -0.301 62.767 63.100 -0.053 0.000 0.793 460 P CB 0.543 32.206 31.700 -0.061 0.000 1.074 461 R N 0.107 120.584 120.500 -0.038 0.000 2.096 461 R HA -0.146 4.173 4.340 -0.035 0.000 0.235 461 R C 2.537 178.814 176.300 -0.039 0.000 1.127 461 R CA 1.766 57.847 56.100 -0.031 0.000 0.968 461 R CB -0.442 29.846 30.300 -0.022 0.000 0.861 461 R HN 0.543 nan 8.270 nan 0.000 0.440 462 R N 0.336 120.807 120.500 -0.048 0.000 2.200 462 R HA -0.122 4.197 4.340 -0.035 0.000 0.234 462 R C 1.390 177.651 176.300 -0.065 0.000 1.127 462 R CA 1.294 57.363 56.100 -0.051 0.000 0.989 462 R CB -0.318 29.951 30.300 -0.053 0.000 0.869 462 R HN 0.261 nan 8.270 nan 0.000 0.459 463 L N 0.643 121.812 121.223 -0.090 0.000 2.766 463 L HA 0.372 4.691 4.340 -0.035 0.000 0.242 463 L C 0.568 177.394 176.870 -0.072 0.000 1.136 463 L CA -0.510 54.263 54.840 -0.112 0.000 0.933 463 L CB 0.441 42.364 42.059 -0.225 0.000 1.241 463 L HN 0.131 nan 8.230 nan 0.000 0.522 464 A N 0.695 123.487 122.820 -0.047 0.000 2.511 464 A HA 0.137 4.436 4.320 -0.035 0.000 0.242 464 A C 0.915 178.495 177.584 -0.006 0.000 1.069 464 A CA 0.243 52.267 52.037 -0.021 0.000 0.763 464 A CB -0.005 18.986 19.000 -0.015 0.000 1.001 464 A HN 0.598 nan 8.150 nan 0.000 0.498 465 N N -0.584 118.123 118.700 0.012 0.000 2.965 465 N HA -0.139 4.580 4.740 -0.035 0.000 0.232 465 N C -0.304 175.223 175.510 0.027 0.000 0.913 465 N CA 1.820 54.885 53.050 0.024 0.000 0.981 465 N CB -1.158 37.339 38.487 0.017 0.000 1.077 465 N HN 0.831 nan 8.380 nan 0.000 0.589 466 K N 1.392 121.802 120.400 0.016 0.000 2.218 466 K HA 0.287 4.586 4.320 -0.035 0.000 0.276 466 K C 0.424 177.051 176.600 0.045 0.000 1.022 466 K CA -0.294 56.006 56.287 0.022 0.000 0.946 466 K CB 0.990 33.489 32.500 -0.001 0.000 1.000 466 K HN 0.060 nan 8.250 nan 0.000 0.468 467 R N 2.732 123.267 120.500 0.058 0.000 2.347 467 R HA 0.074 4.393 4.340 -0.035 0.000 0.304 467 R C 1.245 177.599 176.300 0.090 0.000 1.072 467 R CA -0.079 56.065 56.100 0.075 0.000 0.980 467 R CB 0.310 30.654 30.300 0.073 0.000 0.986 467 R HN 0.642 nan 8.270 nan 0.000 0.448 468 I N 1.890 122.513 120.570 0.087 0.000 2.194 468 I HA -0.271 3.878 4.170 -0.035 0.000 0.246 468 I C 2.189 178.352 176.117 0.078 0.000 1.093 468 I CA 1.834 63.208 61.300 0.123 0.000 1.355 468 I CB -0.288 37.700 38.000 -0.021 0.000 1.046 468 I HN 0.854 nan 8.210 nan 0.000 0.413 469 G N -0.413 108.419 108.800 0.052 0.000 2.776 469 G HA2 -0.119 3.820 3.960 -0.035 0.000 0.209 469 G HA3 -0.119 3.820 3.960 -0.035 0.000 0.209 469 G C 1.377 176.372 174.900 0.158 0.000 1.145 469 G CA 0.253 45.404 45.100 0.085 0.000 0.791 469 G HN 0.331 nan 8.290 nan 0.000 0.530 470 Q N -0.463 119.401 119.800 0.106 0.000 2.217 470 Q HA 0.288 4.607 4.340 -0.035 0.000 0.217 470 Q C 0.453 176.462 176.000 0.015 0.000 0.844 470 Q CA -0.065 55.782 55.803 0.073 0.000 0.957 470 Q CB 1.085 29.873 28.738 0.082 0.000 1.127 470 Q HN 0.459 nan 8.270 nan 0.000 0.503 471 I N 1.912 122.526 120.570 0.074 0.000 2.342 471 I HA 0.137 4.286 4.170 -0.035 0.000 0.291 471 I C 0.282 176.453 176.117 0.090 0.000 1.010 471 I CA -0.464 60.916 61.300 0.133 0.000 1.308 471 I CB 0.905 39.092 38.000 0.312 0.000 1.400 471 I HN -0.327 nan 8.210 nan 0.000 0.488 472 K N 4.005 124.422 120.400 0.027 0.000 2.484 472 K HA -0.002 4.297 4.320 -0.035 0.000 0.280 472 K C 1.281 177.920 176.600 0.065 0.000 1.013 472 K CA 0.024 56.300 56.287 -0.019 0.000 1.029 472 K CB 0.575 33.061 32.500 -0.023 0.000 0.902 472 K HN 0.779 nan 8.250 nan 0.000 0.481 473 S N 3.264 118.934 115.700 -0.051 0.000 2.442 473 S HA -0.194 4.255 4.470 -0.035 0.000 0.236 473 S C 1.528 176.161 174.600 0.054 0.000 1.007 473 S CA 1.064 59.178 58.200 -0.143 0.000 0.965 473 S CB -0.216 62.833 63.200 -0.252 0.000 0.773 473 S HN 0.717 nan 8.310 nan 0.000 0.504 474 K N 1.853 122.288 120.400 0.058 0.000 2.281 474 K HA -0.076 4.223 4.320 -0.035 0.000 0.203 474 K C 1.530 178.199 176.600 0.114 0.000 1.046 474 K CA 1.209 57.536 56.287 0.067 0.000 0.938 474 K CB -0.353 32.167 32.500 0.033 0.000 0.737 474 K HN 0.362 nan 8.250 nan 0.000 0.458 475 K N 0.438 120.947 120.400 0.182 0.000 2.487 475 K HA 0.083 4.383 4.320 -0.035 0.000 0.192 475 K C -0.300 176.362 176.600 0.104 0.000 1.027 475 K CA 0.108 56.466 56.287 0.118 0.000 1.054 475 K CB 0.021 32.559 32.500 0.062 0.000 0.824 475 K HN 0.086 nan 8.250 nan 0.000 0.510 476 F N 2.176 122.104 119.950 -0.037 0.000 2.375 476 F HA 0.231 4.737 4.527 -0.035 0.000 0.362 476 F C 0.512 176.286 175.800 -0.043 0.000 1.129 476 F CA -0.747 57.229 58.000 -0.040 0.000 1.154 476 F CB 0.621 39.592 39.000 -0.050 0.000 1.205 476 F HN -0.224 nan 8.300 nan 0.000 0.513 477 R N 2.232 122.767 120.500 0.058 0.000 2.854 477 R HA 0.742 5.061 4.340 -0.035 0.000 0.271 477 R C -1.162 175.133 176.300 -0.010 0.000 0.996 477 R CA -0.727 55.384 56.100 0.019 0.000 0.961 477 R CB 2.015 32.318 30.300 0.005 0.000 1.182 477 R HN 0.577 nan 8.270 nan 0.000 0.479 478 c N 0.000 118.583 118.600 -0.028 0.000 2.653 478 c HA 0.000 4.549 4.570 -0.035 0.000 0.325 478 c CA 0.000 56.313 56.329 -0.026 0.000 1.963 478 c CB 0.000 42.465 42.510 -0.075 0.000 2.134 478 c HN 0.000 nan 8.230 nan 0.000 0.568