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 3l19_1_B DATA FIRST_RESID 330 DATA SEQUENCE ELPSLANAIE NMRKFQNSQK LAQAALLYMA SKLTSQEETK ELTDIFRHID DATA SEQUENCE KNGDGQLDRQ ELIDGYSKLS XXEVAVFDLP QIESEVDAIL GAADFDRNGY DATA SEQUENCE IDYSEFVTVA MDRKSLLSKD KLESAFQKFD QDGNGKISVD ELASVFGXXX DATA SEQUENCE XESKTWKEMI XXIDSNNDGD VDFEEFCKMI QKLCSNN 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 330 E HA 0.000 nan 4.350 nan 0.000 0.291 330 E C 0.000 176.601 176.600 0.002 0.000 1.382 330 E CA 0.000 56.402 56.400 0.003 0.000 0.976 330 E CB 0.000 29.702 29.700 0.003 0.000 0.812 331 L N 4.924 126.149 121.223 0.002 0.000 2.384 331 L HA 0.346 4.684 4.340 -0.004 0.000 0.261 331 L C -1.938 174.932 176.870 0.001 0.000 1.024 331 L CA -1.726 53.115 54.840 0.001 0.000 0.899 331 L CB 1.302 43.362 42.059 0.001 0.000 1.243 331 L HN 0.408 nan 8.230 nan 0.000 0.449 332 P HA -0.187 nan 4.420 nan 0.000 0.216 332 P C 1.634 178.934 177.300 -0.001 0.000 1.150 332 P CA 1.233 64.333 63.100 0.000 0.000 0.837 332 P CB 0.290 31.990 31.700 -0.000 0.000 0.786 333 S N -1.108 114.591 115.700 -0.002 0.000 2.406 333 S HA -0.098 4.369 4.470 -0.004 0.000 0.228 333 S C 1.866 176.465 174.600 -0.003 0.000 1.020 333 S CA 0.725 58.923 58.200 -0.004 0.000 0.965 333 S CB -1.398 61.799 63.200 -0.005 0.000 0.798 333 S HN -0.004 nan 8.310 nan 0.000 0.488 334 L N 2.092 123.314 121.223 -0.001 0.000 2.072 334 L HA 0.314 4.652 4.340 -0.004 0.000 0.205 334 L C 2.672 179.543 176.870 0.002 0.000 1.079 334 L CA 1.582 56.422 54.840 0.000 0.000 0.752 334 L CB -1.413 40.647 42.059 0.001 0.000 0.906 334 L HN 0.347 nan 8.230 nan 0.000 0.436 335 A N -0.247 122.575 122.820 0.003 0.000 1.877 335 A HA -0.218 4.099 4.320 -0.004 0.000 0.216 335 A C 2.079 179.666 177.584 0.005 0.000 1.186 335 A CA 1.852 53.892 52.037 0.005 0.000 0.620 335 A CB -0.821 18.181 19.000 0.005 0.000 0.822 335 A HN 0.579 nan 8.150 nan 0.000 0.443 336 N N 0.535 119.237 118.700 0.002 0.000 2.104 336 N HA -0.122 4.616 4.740 -0.004 0.000 0.190 336 N C 1.860 177.370 175.510 0.000 0.000 1.024 336 N CA 1.650 54.701 53.050 0.001 0.000 0.853 336 N CB -0.646 37.840 38.487 -0.003 0.000 1.008 336 N HN 0.480 nan 8.380 nan 0.000 0.424 337 A N 1.165 123.984 122.820 -0.002 0.000 1.902 337 A HA -0.128 4.190 4.320 -0.004 0.000 0.217 337 A C 2.228 179.814 177.584 0.003 0.000 1.181 337 A CA 1.598 53.633 52.037 -0.005 0.000 0.623 337 A CB -0.690 18.305 19.000 -0.007 0.000 0.818 337 A HN 0.394 nan 8.150 nan 0.000 0.443 338 I N -2.032 118.544 120.570 0.009 0.000 2.202 338 I HA -0.142 4.025 4.170 -0.004 0.000 0.242 338 I C 1.864 177.995 176.117 0.024 0.000 1.091 338 I CA 2.037 63.347 61.300 0.017 0.000 1.368 338 I CB -0.768 37.242 38.000 0.016 0.000 1.058 338 I HN 0.172 nan 8.210 nan 0.000 0.410 339 E N 1.712 121.923 120.200 0.019 0.000 2.049 339 E HA -0.232 4.116 4.350 -0.004 0.000 0.198 339 E C 2.028 178.645 176.600 0.029 0.000 1.007 339 E CA 1.692 58.105 56.400 0.021 0.000 0.809 339 E CB -0.704 29.004 29.700 0.013 0.000 0.749 339 E HN 0.616 nan 8.360 nan 0.000 0.450 340 N N 0.567 119.281 118.700 0.024 0.000 2.104 340 N HA -0.135 4.602 4.740 -0.004 0.000 0.190 340 N C 1.940 177.490 175.510 0.068 0.000 1.024 340 N CA 1.092 54.162 53.050 0.033 0.000 0.853 340 N CB -0.347 38.143 38.487 0.006 0.000 1.008 340 N HN 0.196 nan 8.380 nan 0.000 0.424 341 M N 0.210 119.845 119.600 0.059 0.000 2.086 341 M HA -0.105 4.373 4.480 -0.004 0.000 0.261 341 M C 2.299 178.684 176.300 0.142 0.000 1.067 341 M CA 1.334 56.694 55.300 0.100 0.000 1.116 341 M CB -0.097 32.540 32.600 0.062 0.000 1.348 341 M HN 0.051 nan 8.290 nan 0.000 0.407 342 R N 0.305 120.857 120.500 0.086 0.000 2.081 342 R HA -0.148 4.189 4.340 -0.004 0.000 0.235 342 R C 2.071 178.405 176.300 0.057 0.000 1.131 342 R CA 1.604 57.743 56.100 0.066 0.000 0.960 342 R CB -0.020 30.306 30.300 0.042 0.000 0.856 342 R HN 0.279 nan 8.270 nan 0.000 0.436 343 K N -0.460 119.975 120.400 0.057 0.000 2.044 343 K HA -0.211 4.106 4.320 -0.004 0.000 0.210 343 K C 1.880 178.511 176.600 0.052 0.000 1.049 343 K CA 1.950 58.258 56.287 0.035 0.000 0.927 343 K CB -0.352 32.169 32.500 0.036 0.000 0.713 343 K HN 0.130 nan 8.250 nan 0.000 0.443 344 F N 2.213 122.148 119.950 -0.025 0.000 2.102 344 F HA -0.226 4.298 4.527 -0.005 0.000 0.298 344 F C 2.238 178.029 175.800 -0.016 0.000 1.105 344 F CA 1.537 59.523 58.000 -0.024 0.000 1.239 344 F CB -0.127 38.864 39.000 -0.016 0.000 0.991 344 F HN 0.042 nan 8.300 nan 0.000 0.474 345 Q N 0.014 119.817 119.800 0.005 0.000 2.084 345 Q HA -0.206 4.131 4.340 -0.004 0.000 0.202 345 Q C 1.963 177.890 176.000 -0.122 0.000 0.978 345 Q CA 1.584 57.341 55.803 -0.077 0.000 0.844 345 Q CB -0.334 28.443 28.738 0.064 0.000 0.898 345 Q HN 0.424 nan 8.270 nan 0.000 0.426 346 N N 0.192 118.849 118.700 -0.073 0.000 2.106 346 N HA -0.125 4.612 4.740 -0.004 0.000 0.188 346 N C 1.972 177.411 175.510 -0.119 0.000 1.029 346 N CA 1.728 54.738 53.050 -0.067 0.000 0.848 346 N CB -0.379 38.081 38.487 -0.045 0.000 1.007 346 N HN 0.240 nan 8.380 nan 0.000 0.423 347 S N 0.533 116.132 115.700 -0.168 0.000 2.382 347 S HA -0.097 4.370 4.470 -0.004 0.000 0.228 347 S C 1.838 176.293 174.600 -0.241 0.000 1.027 347 S CA 0.776 58.857 58.200 -0.198 0.000 0.991 347 S CB -0.318 62.772 63.200 -0.184 0.000 0.823 347 S HN 0.263 nan 8.310 nan 0.000 0.469 348 Q N 1.173 120.759 119.800 -0.357 0.000 2.079 348 Q HA -0.083 4.254 4.340 -0.004 0.000 0.200 348 Q C 2.330 178.189 176.000 -0.236 0.000 0.974 348 Q CA 1.310 56.888 55.803 -0.376 0.000 0.840 348 Q CB -0.227 28.167 28.738 -0.573 0.000 0.898 348 Q HN 0.674 nan 8.270 nan 0.000 0.430 349 K N 0.479 120.791 120.400 -0.148 0.000 2.063 349 K HA -0.200 4.117 4.320 -0.004 0.000 0.208 349 K C 2.133 178.767 176.600 0.057 0.000 1.048 349 K CA 1.005 57.271 56.287 -0.034 0.000 0.928 349 K CB -0.124 32.411 32.500 0.057 0.000 0.713 349 K HN 0.083 nan 8.250 nan 0.000 0.442 350 L N 0.886 122.144 121.223 0.057 0.000 2.027 350 L HA -0.064 4.273 4.340 -0.004 0.000 0.206 350 L C 2.184 179.075 176.870 0.036 0.000 1.074 350 L CA 2.110 57.042 54.840 0.153 0.000 0.745 350 L CB -0.788 41.290 42.059 0.031 0.000 0.898 350 L HN 0.199 nan 8.230 nan 0.000 0.433 351 A N -1.175 121.577 122.820 -0.112 0.000 1.930 351 A HA -0.233 4.085 4.320 -0.004 0.000 0.217 351 A C 2.198 179.662 177.584 -0.201 0.000 1.175 351 A CA 1.708 53.629 52.037 -0.194 0.000 0.627 351 A CB -0.545 18.321 19.000 -0.224 0.000 0.815 351 A HN 0.657 nan 8.150 nan 0.000 0.443 352 Q N -0.664 118.978 119.800 -0.263 0.000 2.084 352 Q HA -0.082 4.256 4.340 -0.004 0.000 0.202 352 Q C 2.428 178.240 176.000 -0.313 0.000 0.978 352 Q CA 1.342 56.856 55.803 -0.482 0.000 0.844 352 Q CB -0.381 27.858 28.738 -0.832 0.000 0.898 352 Q HN 0.685 nan 8.270 nan 0.000 0.426 353 A N 1.036 123.790 122.820 -0.109 0.000 1.902 353 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 353 A C 2.269 179.983 177.584 0.217 0.000 1.181 353 A CA 1.644 53.691 52.037 0.017 0.000 0.623 353 A CB -0.785 18.223 19.000 0.014 0.000 0.818 353 A HN 0.406 nan 8.150 nan 0.000 0.443 354 A N -0.702 122.274 122.820 0.260 0.000 1.873 354 A HA -0.002 4.315 4.320 -0.004 0.000 0.215 354 A C 2.132 179.872 177.584 0.261 0.000 1.186 354 A CA 1.680 53.929 52.037 0.354 0.000 0.616 354 A CB -0.620 18.350 19.000 -0.050 0.000 0.823 354 A HN 0.557 nan 8.150 nan 0.000 0.442 355 L N -0.737 120.520 121.223 0.056 0.000 2.046 355 L HA -0.083 4.255 4.340 -0.004 0.000 0.208 355 L C 2.343 179.266 176.870 0.088 0.000 1.077 355 L CA 1.862 56.722 54.840 0.035 0.000 0.747 355 L CB -0.507 41.520 42.059 -0.055 0.000 0.896 355 L HN 0.430 nan 8.230 nan 0.000 0.432 356 L N -1.912 119.362 121.223 0.084 0.000 2.083 356 L HA -0.258 4.079 4.340 -0.004 0.000 0.209 356 L C 2.420 179.372 176.870 0.137 0.000 1.083 356 L CA 1.549 56.469 54.840 0.133 0.000 0.752 356 L CB -0.539 41.616 42.059 0.160 0.000 0.899 356 L HN 0.443 nan 8.230 nan 0.000 0.433 357 Y N -0.140 120.223 120.300 0.105 0.000 2.145 357 Y HA -0.307 4.241 4.550 -0.003 0.000 0.286 357 Y C 2.307 178.278 175.900 0.118 0.000 1.145 357 Y CA 2.178 60.345 58.100 0.112 0.000 1.148 357 Y CB -0.282 38.283 38.460 0.174 0.000 0.981 357 Y HN 0.156 nan 8.280 nan 0.000 0.507 358 M N -0.107 119.539 119.600 0.077 0.000 2.080 358 M HA -0.231 4.247 4.480 -0.004 0.000 0.260 358 M C 2.465 178.724 176.300 -0.070 0.000 1.068 358 M CA 1.990 57.291 55.300 0.003 0.000 1.109 358 M CB -0.557 32.126 32.600 0.140 0.000 1.342 358 M HN 0.434 nan 8.290 nan 0.000 0.405 359 A N -0.165 122.637 122.820 -0.029 0.000 1.929 359 A HA -0.122 4.196 4.320 -0.004 0.000 0.216 359 A C 2.271 179.812 177.584 -0.072 0.000 1.176 359 A CA 1.957 53.968 52.037 -0.044 0.000 0.628 359 A CB -0.674 18.311 19.000 -0.026 0.000 0.816 359 A HN 0.579 nan 8.150 nan 0.000 0.444 360 S N -1.712 113.939 115.700 -0.080 0.000 2.470 360 S HA 0.105 4.573 4.470 -0.004 0.000 0.222 360 S C 1.506 176.045 174.600 -0.103 0.000 1.024 360 S CA 0.573 58.736 58.200 -0.062 0.000 0.931 360 S CB 0.117 63.305 63.200 -0.020 0.000 0.791 360 S HN 0.364 nan 8.310 nan 0.000 0.513 361 K N 0.774 121.022 120.400 -0.252 0.000 2.391 361 K HA 0.446 4.763 4.320 -0.004 0.000 0.197 361 K C 1.052 177.492 176.600 -0.266 0.000 1.087 361 K CA 0.196 56.295 56.287 -0.313 0.000 1.012 361 K CB 0.165 32.305 32.500 -0.600 0.000 0.925 361 K HN 0.385 nan 8.250 nan 0.000 0.547 362 L N 1.634 122.716 121.223 -0.236 0.000 2.808 362 L HA 0.131 4.469 4.340 -0.004 0.000 0.246 362 L C 0.493 177.336 176.870 -0.046 0.000 1.153 362 L CA -0.084 54.689 54.840 -0.112 0.000 0.956 362 L CB 0.379 42.395 42.059 -0.071 0.000 1.270 362 L HN -0.002 nan 8.230 nan 0.000 0.528 363 T N -2.624 111.903 114.554 -0.045 0.000 2.945 363 T HA 0.563 4.911 4.350 -0.004 0.000 0.286 363 T C 0.219 174.922 174.700 0.004 0.000 1.025 363 T CA -0.618 61.475 62.100 -0.011 0.000 1.039 363 T CB 2.145 71.008 68.868 -0.009 0.000 1.068 363 T HN 0.106 nan 8.240 nan 0.000 0.497 364 S N 0.946 116.655 115.700 0.015 0.000 2.722 364 S HA 0.303 4.770 4.470 -0.004 0.000 0.292 364 S C 1.074 175.694 174.600 0.034 0.000 1.135 364 S CA -0.942 57.270 58.200 0.020 0.000 1.003 364 S CB 1.261 64.471 63.200 0.017 0.000 1.067 364 S HN 0.779 nan 8.310 nan 0.000 0.546 365 Q N -0.063 119.756 119.800 0.030 0.000 2.167 365 Q HA -0.126 4.212 4.340 -0.004 0.000 0.202 365 Q C 1.746 177.771 176.000 0.041 0.000 0.970 365 Q CA 1.514 57.339 55.803 0.038 0.000 0.855 365 Q CB -0.254 28.496 28.738 0.019 0.000 0.911 365 Q HN 0.865 nan 8.270 nan 0.000 0.438 366 E N 1.798 122.016 120.200 0.031 0.000 2.072 366 E HA -0.220 4.128 4.350 -0.004 0.000 0.191 366 E C 1.712 178.332 176.600 0.033 0.000 0.985 366 E CA 1.645 58.062 56.400 0.029 0.000 0.801 366 E CB -0.027 29.686 29.700 0.021 0.000 0.750 366 E HN 0.482 nan 8.360 nan 0.000 0.452 367 E N -0.635 119.584 120.200 0.032 0.000 2.347 367 E HA -0.115 4.232 4.350 -0.004 0.000 0.196 367 E C 0.977 177.600 176.600 0.037 0.000 1.008 367 E CA 1.520 57.937 56.400 0.029 0.000 0.852 367 E CB -0.228 29.484 29.700 0.020 0.000 0.783 367 E HN 0.288 nan 8.360 nan 0.000 0.505 368 T N -1.437 113.155 114.554 0.062 0.000 3.182 368 T HA 0.194 4.542 4.350 -0.004 0.000 0.277 368 T C 1.359 176.138 174.700 0.132 0.000 1.013 368 T CA -0.137 62.021 62.100 0.097 0.000 0.900 368 T CB 0.362 69.313 68.868 0.138 0.000 1.098 368 T HN 0.286 nan 8.240 nan 0.000 0.543 369 K N 1.719 122.175 120.400 0.092 0.000 2.032 369 K HA -0.190 4.127 4.320 -0.004 0.000 0.209 369 K C 1.610 178.276 176.600 0.110 0.000 1.048 369 K CA 1.859 58.200 56.287 0.090 0.000 0.927 369 K CB -0.335 32.200 32.500 0.058 0.000 0.712 369 K HN 0.300 nan 8.250 nan 0.000 0.441 370 E N 1.343 121.601 120.200 0.096 0.000 2.077 370 E HA -0.091 4.257 4.350 -0.004 0.000 0.193 370 E C 2.117 178.816 176.600 0.166 0.000 0.989 370 E CA 1.359 57.818 56.400 0.099 0.000 0.800 370 E CB -0.253 29.484 29.700 0.062 0.000 0.746 370 E HN 0.264 nan 8.360 nan 0.000 0.452 371 L N 0.444 121.790 121.223 0.205 0.000 2.083 371 L HA -0.186 4.151 4.340 -0.004 0.000 0.209 371 L C 2.328 179.509 176.870 0.519 0.000 1.083 371 L CA 1.384 56.447 54.840 0.373 0.000 0.752 371 L CB -0.730 41.476 42.059 0.245 0.000 0.899 371 L HN 0.205 nan 8.230 nan 0.000 0.433 372 T N -0.798 113.998 114.554 0.402 0.000 2.674 372 T HA -0.166 4.181 4.350 -0.004 0.000 0.265 372 T C 1.462 176.322 174.700 0.266 0.000 1.039 372 T CA 1.542 63.843 62.100 0.336 0.000 1.150 372 T CB -0.249 68.710 68.868 0.150 0.000 0.864 372 T HN 0.322 nan 8.240 nan 0.000 0.427 373 D N 0.998 121.525 120.400 0.212 0.000 2.123 373 D HA -0.048 4.590 4.640 -0.004 0.000 0.196 373 D C 2.065 178.517 176.300 0.253 0.000 0.992 373 D CA 0.851 54.980 54.000 0.215 0.000 0.833 373 D CB -0.456 40.429 40.800 0.141 0.000 0.954 373 D HN 0.361 nan 8.370 nan 0.000 0.455 374 I N 0.019 120.713 120.570 0.207 0.000 2.142 374 I HA -0.253 3.914 4.170 -0.004 0.000 0.240 374 I C 2.273 178.449 176.117 0.098 0.000 1.078 374 I CA 0.790 62.184 61.300 0.157 0.000 1.343 374 I CB -0.240 37.896 38.000 0.226 0.000 1.046 374 I HN -0.100 nan 8.210 nan 0.000 0.405 375 F N 1.746 121.661 119.950 -0.058 0.000 2.095 375 F HA -0.255 4.268 4.527 -0.006 0.000 0.298 375 F C 2.759 178.500 175.800 -0.098 0.000 1.104 375 F CA 1.694 59.535 58.000 -0.265 0.000 1.232 375 F CB -0.201 38.725 39.000 -0.123 0.000 0.987 375 F HN -0.144 nan 8.300 nan 0.000 0.475 376 R N -0.796 119.841 120.500 0.228 0.000 2.091 376 R HA -0.196 4.142 4.340 -0.004 0.000 0.238 376 R C 2.252 178.533 176.300 -0.032 0.000 1.136 376 R CA 1.657 57.815 56.100 0.096 0.000 0.959 376 R CB -0.906 29.447 30.300 0.089 0.000 0.856 376 R HN 0.501 nan 8.270 nan 0.000 0.437 377 H N 0.190 119.232 119.070 -0.046 0.000 2.353 377 H HA -0.062 4.496 4.556 0.004 0.000 0.300 377 H C 2.194 177.454 175.328 -0.113 0.000 1.090 377 H CA 1.515 57.526 56.048 -0.062 0.000 1.327 377 H CB 0.065 29.805 29.762 -0.036 0.000 1.383 377 H HN 0.186 nan 8.280 nan 0.000 0.508 378 I N 0.490 121.012 120.570 -0.080 0.000 2.439 378 I HA -0.160 4.007 4.170 -0.004 0.000 0.251 378 I C 0.854 176.826 176.117 -0.243 0.000 1.139 378 I CA 0.630 61.821 61.300 -0.181 0.000 1.438 378 I CB -0.023 37.811 38.000 -0.276 0.000 1.085 378 I HN -0.012 nan 8.210 nan 0.000 0.427 379 D N 1.545 121.748 120.400 -0.328 0.000 2.600 379 D HA 0.006 4.643 4.640 -0.004 0.000 0.226 379 D C 1.264 177.478 176.300 -0.143 0.000 1.119 379 D CA 0.275 54.108 54.000 -0.278 0.000 1.051 379 D CB 0.221 40.824 40.800 -0.328 0.000 1.106 379 D HN 0.053 nan 8.370 nan 0.000 0.491 380 K N 0.756 121.088 120.400 -0.113 0.000 2.074 380 K HA -0.198 4.120 4.320 -0.004 0.000 0.209 380 K C 1.525 178.089 176.600 -0.062 0.000 1.048 380 K CA 1.508 57.748 56.287 -0.079 0.000 0.926 380 K CB 0.033 32.497 32.500 -0.059 0.000 0.713 380 K HN 0.350 nan 8.250 nan 0.000 0.444 381 N N -0.372 118.297 118.700 -0.052 0.000 2.461 381 N HA -0.010 4.728 4.740 -0.004 0.000 0.188 381 N C 0.853 176.341 175.510 -0.036 0.000 1.134 381 N CA 0.964 53.992 53.050 -0.037 0.000 0.878 381 N CB 0.027 38.499 38.487 -0.025 0.000 0.972 381 N HN 0.217 nan 8.380 nan 0.000 0.456 382 G N 1.482 110.257 108.800 -0.042 0.000 2.233 382 G HA2 -0.343 3.615 3.960 -0.004 0.000 0.270 382 G HA3 -0.343 3.615 3.960 -0.004 0.000 0.270 382 G C 0.384 175.280 174.900 -0.008 0.000 1.011 382 G CA 0.671 45.756 45.100 -0.026 0.000 0.762 382 G HN 0.698 nan 8.290 nan 0.000 0.511 383 D N -0.376 120.017 120.400 -0.012 0.000 2.363 383 D HA 0.299 4.936 4.640 -0.004 0.000 0.226 383 D C 1.805 178.116 176.300 0.019 0.000 1.020 383 D CA 0.608 54.600 54.000 -0.013 0.000 0.892 383 D CB -0.712 40.062 40.800 -0.042 0.000 0.900 383 D HN 1.556 nan 8.370 nan 0.000 0.531 384 G N 0.375 109.234 108.800 0.097 0.000 2.162 384 G HA2 -0.283 3.674 3.960 -0.004 0.000 0.260 384 G HA3 -0.283 3.674 3.960 -0.004 0.000 0.260 384 G C -0.043 175.065 174.900 0.347 0.000 0.976 384 G CA 0.511 45.738 45.100 0.213 0.000 0.655 384 G HN 0.743 nan 8.290 nan 0.000 0.533 385 Q N -0.894 119.038 119.800 0.220 0.000 2.416 385 Q HA 0.772 5.110 4.340 -0.004 0.000 0.281 385 Q C -0.840 175.185 176.000 0.042 0.000 1.067 385 Q CA -1.344 54.589 55.803 0.217 0.000 0.809 385 Q CB 1.671 30.434 28.738 0.041 0.000 1.418 385 Q HN 0.284 nan 8.270 nan 0.000 0.411 386 L N 2.701 123.947 121.223 0.039 0.000 2.276 386 L HA 0.408 4.745 4.340 -0.004 0.000 0.286 386 L C -0.605 176.327 176.870 0.102 0.000 1.024 386 L CA -0.837 53.956 54.840 -0.079 0.000 0.826 386 L CB 0.671 42.584 42.059 -0.244 0.000 1.211 386 L HN 0.752 nan 8.230 nan 0.000 0.422 387 D N 1.479 121.949 120.400 0.117 0.000 2.423 387 D HA 0.147 4.784 4.640 -0.004 0.000 0.255 387 D C 1.016 177.310 176.300 -0.011 0.000 1.174 387 D CA -0.759 53.301 54.000 0.099 0.000 1.008 387 D CB 0.991 41.893 40.800 0.169 0.000 1.101 387 D HN 0.288 nan 8.370 nan 0.000 0.516 388 R N -0.873 119.589 120.500 -0.063 0.000 2.105 388 R HA -0.228 4.109 4.340 -0.004 0.000 0.239 388 R C 1.822 178.109 176.300 -0.022 0.000 1.135 388 R CA 1.540 57.612 56.100 -0.046 0.000 0.967 388 R CB -0.095 30.165 30.300 -0.067 0.000 0.861 388 R HN 0.550 nan 8.270 nan 0.000 0.442 389 Q N 0.722 120.512 119.800 -0.018 0.000 2.123 389 Q HA -0.125 4.212 4.340 -0.004 0.000 0.199 389 Q C 1.465 177.460 176.000 -0.009 0.000 0.966 389 Q CA 1.789 57.586 55.803 -0.010 0.000 0.845 389 Q CB 0.122 28.857 28.738 -0.006 0.000 0.907 389 Q HN 0.403 nan 8.270 nan 0.000 0.439 390 E N -0.403 119.787 120.200 -0.017 0.000 2.072 390 E HA -0.144 4.203 4.350 -0.004 0.000 0.191 390 E C 1.954 178.533 176.600 -0.034 0.000 0.985 390 E CA 1.106 57.483 56.400 -0.038 0.000 0.801 390 E CB -0.100 29.557 29.700 -0.071 0.000 0.750 390 E HN 0.340 nan 8.360 nan 0.000 0.452 391 L N 0.596 121.807 121.223 -0.021 0.000 2.083 391 L HA -0.196 4.141 4.340 -0.004 0.000 0.209 391 L C 2.327 179.245 176.870 0.081 0.000 1.083 391 L CA 0.866 55.717 54.840 0.017 0.000 0.752 391 L CB -0.249 41.828 42.059 0.031 0.000 0.899 391 L HN 0.166 nan 8.230 nan 0.000 0.433 392 I N -0.295 120.306 120.570 0.052 0.000 2.133 392 I HA -0.284 3.884 4.170 -0.004 0.000 0.238 392 I C 2.067 178.222 176.117 0.063 0.000 1.074 392 I CA 1.322 62.651 61.300 0.049 0.000 1.342 392 I CB -0.358 37.644 38.000 0.004 0.000 1.053 392 I HN 0.231 nan 8.210 nan 0.000 0.404 393 D N 0.714 121.134 120.400 0.033 0.000 2.178 393 D HA -0.122 4.515 4.640 -0.004 0.000 0.201 393 D C 1.932 178.256 176.300 0.040 0.000 0.980 393 D CA 1.459 55.475 54.000 0.026 0.000 0.842 393 D CB -0.428 40.375 40.800 0.005 0.000 0.948 393 D HN 0.422 nan 8.370 nan 0.000 0.472 394 G N -1.007 107.816 108.800 0.037 0.000 3.284 394 G HA2 -0.108 3.849 3.960 -0.004 0.000 0.236 394 G HA3 -0.108 3.849 3.960 -0.004 0.000 0.236 394 G C 1.094 176.016 174.900 0.036 0.000 1.158 394 G CA -0.386 44.726 45.100 0.021 0.000 0.774 394 G HN 0.193 nan 8.290 nan 0.000 0.545 395 Y N 1.924 122.215 120.300 -0.015 0.000 2.193 395 Y HA -0.284 4.265 4.550 -0.001 0.000 0.285 395 Y C 2.934 178.834 175.900 -0.001 0.000 1.166 395 Y CA 2.041 60.139 58.100 -0.004 0.000 1.181 395 Y CB -0.027 38.429 38.460 -0.008 0.000 0.976 395 Y HN 0.318 nan 8.280 nan 0.000 0.520 396 S N -0.172 115.555 115.700 0.045 0.000 2.419 396 S HA -0.192 4.275 4.470 -0.004 0.000 0.235 396 S C 1.963 176.514 174.600 -0.082 0.000 1.019 396 S CA 1.360 59.555 58.200 -0.009 0.000 0.982 396 S CB -0.312 62.906 63.200 0.030 0.000 0.789 396 S HN 0.430 nan 8.310 nan 0.000 0.490 397 K N 0.768 121.119 120.400 -0.083 0.000 2.228 397 K HA 0.172 4.489 4.320 -0.004 0.000 0.202 397 K C 1.986 178.527 176.600 -0.098 0.000 1.051 397 K CA 0.642 56.878 56.287 -0.084 0.000 0.960 397 K CB -0.427 32.039 32.500 -0.057 0.000 0.743 397 K HN 0.467 nan 8.250 nan 0.000 0.458 398 L N 1.278 122.392 121.223 -0.181 0.000 2.240 398 L HA -0.065 4.272 4.340 -0.004 0.000 0.211 398 L C 1.432 178.165 176.870 -0.228 0.000 1.106 398 L CA 0.289 55.010 54.840 -0.198 0.000 0.793 398 L CB -0.313 41.571 42.059 -0.291 0.000 0.927 398 L HN 0.057 nan 8.230 nan 0.000 0.446 403 V N 0.023 119.936 119.914 -0.000 0.000 2.815 403 V HA 0.826 4.944 4.120 -0.004 0.000 0.314 403 V C 0.129 176.143 176.094 -0.134 0.000 1.064 403 V CA -0.989 61.289 62.300 -0.036 0.000 0.952 403 V CB 1.570 33.392 31.823 -0.001 0.000 1.020 403 V HN 0.820 nan 8.190 nan 0.000 0.439 404 A N 1.613 124.284 122.820 -0.248 0.000 2.371 404 A HA 0.518 4.836 4.320 -0.004 0.000 0.257 404 A C 1.205 178.498 177.584 -0.486 0.000 1.089 404 A CA 0.256 51.995 52.037 -0.495 0.000 0.794 404 A CB 1.079 19.520 19.000 -0.933 0.000 1.029 404 A HN 1.202 nan 8.150 nan 0.000 0.488 405 V N 1.897 121.537 119.914 -0.458 0.000 2.392 405 V HA -0.234 3.883 4.120 -0.004 0.000 0.249 405 V C 1.682 177.684 176.094 -0.154 0.000 1.059 405 V CA 2.810 64.969 62.300 -0.234 0.000 1.051 405 V CB -0.928 30.824 31.823 -0.118 0.000 0.658 405 V HN 0.917 nan 8.190 nan 0.000 0.455 406 F N -1.228 118.713 119.950 -0.014 0.000 2.797 406 F HA 0.316 4.842 4.527 -0.002 0.000 0.302 406 F C 1.455 177.238 175.800 -0.028 0.000 1.130 406 F CA 0.372 58.361 58.000 -0.018 0.000 1.387 406 F CB -0.685 38.307 39.000 -0.014 0.000 1.107 406 F HN 0.142 nan 8.300 nan 0.000 0.577 407 D N 0.985 121.357 120.400 -0.047 0.000 2.349 407 D HA 0.054 4.692 4.640 -0.004 0.000 0.224 407 D C 2.088 178.357 176.300 -0.051 0.000 1.029 407 D CA 0.308 54.296 54.000 -0.020 0.000 0.879 407 D CB -0.018 40.715 40.800 -0.112 0.000 0.906 407 D HN 0.333 nan 8.370 nan 0.000 0.528 408 L N 0.799 122.000 121.223 -0.036 0.000 2.013 408 L HA -0.175 4.162 4.340 -0.004 0.000 0.212 408 L C -0.499 176.343 176.870 -0.046 0.000 1.073 408 L CA 1.511 56.322 54.840 -0.048 0.000 0.753 408 L CB -1.307 40.738 42.059 -0.023 0.000 0.890 408 L HN 0.147 nan 8.230 nan 0.000 0.432 409 P HA -0.219 nan 4.420 nan 0.000 0.216 409 P C 1.496 178.771 177.300 -0.042 0.000 1.153 409 P CA 1.304 64.392 63.100 -0.020 0.000 0.858 409 P CB -0.042 31.659 31.700 0.001 0.000 0.789 410 Q N -0.574 119.195 119.800 -0.053 0.000 2.123 410 Q HA -0.078 4.260 4.340 -0.004 0.000 0.199 410 Q C 2.137 178.036 176.000 -0.168 0.000 0.966 410 Q CA 1.112 56.865 55.803 -0.082 0.000 0.845 410 Q CB -0.529 28.172 28.738 -0.062 0.000 0.907 410 Q HN 0.248 nan 8.270 nan 0.000 0.439 411 I N 0.965 121.389 120.570 -0.244 0.000 2.163 411 I HA -0.295 3.873 4.170 -0.004 0.000 0.243 411 I C 2.222 178.205 176.117 -0.223 0.000 1.085 411 I CA 1.336 62.391 61.300 -0.409 0.000 1.347 411 I CB -0.241 37.539 38.000 -0.367 0.000 1.044 411 I HN 0.215 nan 8.210 nan 0.000 0.408 412 E N 0.074 120.201 120.200 -0.122 0.000 2.085 412 E HA -0.251 4.096 4.350 -0.004 0.000 0.194 412 E C 2.297 178.868 176.600 -0.048 0.000 0.994 412 E CA 1.691 58.053 56.400 -0.065 0.000 0.801 412 E CB -0.176 29.498 29.700 -0.045 0.000 0.743 412 E HN 0.406 nan 8.360 nan 0.000 0.453 413 S N 0.680 116.348 115.700 -0.054 0.000 2.356 413 S HA -0.203 4.265 4.470 -0.004 0.000 0.223 413 S C 1.958 176.546 174.600 -0.020 0.000 1.032 413 S CA 1.393 59.574 58.200 -0.032 0.000 1.005 413 S CB -0.051 63.130 63.200 -0.030 0.000 0.867 413 S HN 0.072 nan 8.310 nan 0.000 0.449 414 E N 0.668 120.840 120.200 -0.045 0.000 2.077 414 E HA -0.047 4.301 4.350 -0.004 0.000 0.193 414 E C 2.016 178.659 176.600 0.073 0.000 0.989 414 E CA 1.163 57.570 56.400 0.012 0.000 0.800 414 E CB -0.595 29.076 29.700 -0.048 0.000 0.746 414 E HN 0.389 nan 8.360 nan 0.000 0.452 415 V N 1.397 121.338 119.914 0.045 0.000 2.295 415 V HA -0.243 3.874 4.120 -0.004 0.000 0.246 415 V C 1.637 177.756 176.094 0.040 0.000 1.049 415 V CA 2.078 64.420 62.300 0.069 0.000 1.024 415 V CB -0.487 31.363 31.823 0.044 0.000 0.648 415 V HN 0.266 nan 8.190 nan 0.000 0.447 416 D N 0.380 120.791 120.400 0.017 0.000 2.149 416 D HA -0.141 4.497 4.640 -0.004 0.000 0.198 416 D C 2.185 178.499 176.300 0.024 0.000 0.990 416 D CA 1.627 55.634 54.000 0.012 0.000 0.839 416 D CB -0.167 40.634 40.800 0.003 0.000 0.948 416 D HN 0.473 nan 8.370 nan 0.000 0.460 417 A N 0.660 123.501 122.820 0.034 0.000 1.898 417 A HA -0.090 4.227 4.320 -0.004 0.000 0.216 417 A C 2.364 179.976 177.584 0.047 0.000 1.181 417 A CA 0.633 52.695 52.037 0.042 0.000 0.620 417 A CB -0.566 18.461 19.000 0.046 0.000 0.819 417 A HN 0.148 nan 8.150 nan 0.000 0.442 418 I N -0.340 120.265 120.570 0.059 0.000 2.142 418 I HA -0.276 3.891 4.170 -0.004 0.000 0.240 418 I C 2.376 178.511 176.117 0.029 0.000 1.078 418 I CA 1.263 62.598 61.300 0.058 0.000 1.343 418 I CB -0.373 37.683 38.000 0.093 0.000 1.046 418 I HN 0.272 nan 8.210 nan 0.000 0.405 419 L N 0.377 121.614 121.223 0.025 0.000 2.042 419 L HA -0.158 4.179 4.340 -0.004 0.000 0.210 419 L C 2.663 179.533 176.870 0.001 0.000 1.076 419 L CA 1.653 56.495 54.840 0.002 0.000 0.749 419 L CB -1.142 40.913 42.059 -0.006 0.000 0.893 419 L HN 0.335 nan 8.230 nan 0.000 0.432 420 G N -0.649 108.164 108.800 0.022 0.000 2.422 420 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.218 420 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.218 420 G C 1.696 176.632 174.900 0.060 0.000 1.146 420 G CA 0.806 45.932 45.100 0.043 0.000 0.769 420 G HN 0.479 nan 8.290 nan 0.000 0.547 421 A N 0.203 123.050 122.820 0.045 0.000 1.975 421 A HA 0.592 4.910 4.320 -0.004 0.000 0.215 421 A C 2.445 180.024 177.584 -0.009 0.000 1.170 421 A CA 1.805 53.880 52.037 0.063 0.000 0.656 421 A CB -0.149 18.883 19.000 0.053 0.000 0.821 421 A HN 0.696 nan 8.150 nan 0.000 0.449 422 A N -1.018 121.712 122.820 -0.150 0.000 2.167 422 A HA 0.230 4.547 4.320 -0.004 0.000 0.208 422 A C 0.646 177.846 177.584 -0.639 0.000 1.198 422 A CA 0.568 52.336 52.037 -0.449 0.000 0.863 422 A CB 0.000 18.871 19.000 -0.216 0.000 0.904 422 A HN 0.277 nan 8.150 nan 0.000 0.484 423 D N 0.058 120.296 120.400 -0.269 0.000 2.508 423 D HA 0.283 4.921 4.640 -0.004 0.000 0.224 423 D C 0.562 176.839 176.300 -0.037 0.000 1.171 423 D CA -0.314 53.595 54.000 -0.151 0.000 1.006 423 D CB -0.693 40.089 40.800 -0.030 0.000 1.073 423 D HN 0.406 nan 8.370 nan 0.000 0.513 424 F N 0.647 120.635 119.950 0.063 0.000 2.134 424 F HA -0.147 4.378 4.527 -0.004 0.000 0.299 424 F C 2.181 178.013 175.800 0.053 0.000 1.097 424 F CA 0.541 58.571 58.000 0.050 0.000 1.264 424 F CB 0.038 39.062 39.000 0.040 0.000 1.001 424 F HN 0.289 nan 8.300 nan 0.000 0.479 425 D N 0.347 120.880 120.400 0.221 0.000 2.328 425 D HA -0.065 4.572 4.640 -0.004 0.000 0.226 425 D C 0.430 176.803 176.300 0.122 0.000 1.066 425 D CA -0.039 54.053 54.000 0.153 0.000 0.861 425 D CB -0.669 40.209 40.800 0.131 0.000 0.912 425 D HN 0.197 nan 8.370 nan 0.000 0.521 426 R N 0.129 120.697 120.500 0.113 0.000 3.610 426 R HA -0.210 4.128 4.340 -0.004 0.000 0.274 426 R C 0.241 176.584 176.300 0.071 0.000 1.123 426 R CA 0.905 57.053 56.100 0.081 0.000 0.747 426 R CB -2.154 28.194 30.300 0.079 0.000 1.149 426 R HN 0.450 nan 8.270 nan 0.000 0.471 427 N N -0.134 118.625 118.700 0.098 0.000 2.398 427 N HA 0.017 4.755 4.740 -0.004 0.000 0.188 427 N C 1.143 176.689 175.510 0.060 0.000 1.122 427 N CA 0.951 54.080 53.050 0.132 0.000 0.866 427 N CB 0.466 39.079 38.487 0.211 0.000 0.970 427 N HN 0.442 nan 8.380 nan 0.000 0.462 428 G N -1.089 107.683 108.800 -0.047 0.000 2.143 428 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.249 428 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.249 428 G C -0.699 173.932 174.900 -0.448 0.000 0.981 428 G CA 0.495 45.442 45.100 -0.255 0.000 0.665 428 G HN 0.459 nan 8.290 nan 0.000 0.528 429 Y N -1.134 119.181 120.300 0.024 0.000 2.545 429 Y HA 0.687 5.234 4.550 -0.005 0.000 0.348 429 Y C 0.450 176.373 175.900 0.038 0.000 1.002 429 Y CA -1.330 56.788 58.100 0.029 0.000 1.039 429 Y CB 1.527 40.011 38.460 0.040 0.000 1.271 429 Y HN 0.048 nan 8.280 nan 0.000 0.467 430 I N 3.657 124.359 120.570 0.220 0.000 2.330 430 I HA 0.190 4.358 4.170 -0.004 0.000 0.286 430 I C -0.709 175.588 176.117 0.300 0.000 1.025 430 I CA -0.641 60.773 61.300 0.190 0.000 1.197 430 I CB 0.452 38.555 38.000 0.172 0.000 1.358 430 I HN 0.650 nan 8.210 nan 0.000 0.467 431 D N 4.517 125.063 120.400 0.243 0.000 2.411 431 D HA -0.043 4.595 4.640 -0.004 0.000 0.251 431 D C 0.983 177.413 176.300 0.218 0.000 1.201 431 D CA -0.285 53.873 54.000 0.262 0.000 0.996 431 D CB 0.640 41.528 40.800 0.148 0.000 1.101 431 D HN 0.428 nan 8.370 nan 0.000 0.504 432 Y N 0.480 120.669 120.300 -0.185 0.000 2.165 432 Y HA -0.243 4.303 4.550 -0.006 0.000 0.286 432 Y C 2.394 178.221 175.900 -0.122 0.000 1.155 432 Y CA 2.236 60.018 58.100 -0.530 0.000 1.164 432 Y CB -0.489 37.538 38.460 -0.722 0.000 0.978 432 Y HN 0.368 nan 8.280 nan 0.000 0.513 433 S N 0.059 115.694 115.700 -0.109 0.000 2.370 433 S HA -0.230 4.237 4.470 -0.004 0.000 0.226 433 S C 1.792 176.366 174.600 -0.044 0.000 1.033 433 S CA 1.741 59.893 58.200 -0.079 0.000 1.011 433 S CB -0.324 62.896 63.200 0.034 0.000 0.852 433 S HN 0.593 nan 8.310 nan 0.000 0.457 434 E N -0.029 120.172 120.200 0.002 0.000 2.106 434 E HA -0.078 4.269 4.350 -0.004 0.000 0.192 434 E C 1.748 178.314 176.600 -0.057 0.000 0.984 434 E CA 0.806 57.166 56.400 -0.067 0.000 0.806 434 E CB -0.188 29.415 29.700 -0.161 0.000 0.750 434 E HN 0.487 nan 8.360 nan 0.000 0.458 435 F N 1.165 121.037 119.950 -0.131 0.000 2.102 435 F HA -0.210 4.312 4.527 -0.008 0.000 0.298 435 F C 2.083 177.784 175.800 -0.165 0.000 1.105 435 F CA 1.067 59.015 58.000 -0.086 0.000 1.239 435 F CB -0.296 38.756 39.000 0.087 0.000 0.991 435 F HN -0.205 nan 8.300 nan 0.000 0.474 436 V N -0.075 119.654 119.914 -0.308 0.000 2.295 436 V HA -0.338 3.780 4.120 -0.004 0.000 0.246 436 V C 2.320 178.283 176.094 -0.218 0.000 1.049 436 V CA 2.411 64.501 62.300 -0.350 0.000 1.024 436 V CB -1.255 30.326 31.823 -0.404 0.000 0.648 436 V HN 0.431 nan 8.190 nan 0.000 0.447 437 T N -0.496 113.993 114.554 -0.107 0.000 2.665 437 T HA -0.225 4.123 4.350 -0.004 0.000 0.268 437 T C 1.860 176.557 174.700 -0.006 0.000 1.035 437 T CA 1.916 64.028 62.100 0.020 0.000 1.151 437 T CB -0.366 68.643 68.868 0.235 0.000 0.862 437 T HN 0.305 nan 8.240 nan 0.000 0.438 438 V N 0.467 120.333 119.914 -0.081 0.000 2.649 438 V HA 0.253 4.370 4.120 -0.004 0.000 0.248 438 V C 2.306 178.292 176.094 -0.181 0.000 1.054 438 V CA 1.441 63.686 62.300 -0.092 0.000 1.073 438 V CB -0.374 31.386 31.823 -0.105 0.000 0.699 438 V HN 0.514 nan 8.190 nan 0.000 0.463 439 A N -1.100 121.512 122.820 -0.347 0.000 2.169 439 A HA 0.370 4.687 4.320 -0.004 0.000 0.210 439 A C 1.319 178.749 177.584 -0.256 0.000 1.168 439 A CA 0.045 51.846 52.037 -0.395 0.000 0.813 439 A CB -0.183 18.331 19.000 -0.810 0.000 0.861 439 A HN 0.505 nan 8.150 nan 0.000 0.481 440 M N 1.322 120.799 119.600 -0.205 0.000 2.238 440 M HA 0.104 4.581 4.480 -0.004 0.000 0.347 440 M C -0.302 175.950 176.300 -0.080 0.000 1.173 440 M CA -0.232 54.994 55.300 -0.124 0.000 1.147 440 M CB 0.429 32.970 32.600 -0.099 0.000 1.547 440 M HN 0.356 nan 8.290 nan 0.000 0.455 441 D N 3.087 123.454 120.400 -0.054 0.000 2.472 441 D HA -0.045 4.593 4.640 -0.004 0.000 0.248 441 D C 0.841 177.125 176.300 -0.027 0.000 1.174 441 D CA 0.176 54.155 54.000 -0.036 0.000 0.883 441 D CB 0.794 41.580 40.800 -0.023 0.000 1.149 441 D HN 0.446 nan 8.370 nan 0.000 0.488 442 R N 3.829 124.314 120.500 -0.025 0.000 2.152 442 R HA -0.150 4.187 4.340 -0.004 0.000 0.232 442 R C 1.742 178.036 176.300 -0.009 0.000 1.117 442 R CA 0.866 56.954 56.100 -0.019 0.000 0.981 442 R CB -0.471 29.817 30.300 -0.020 0.000 0.870 442 R HN 0.568 nan 8.270 nan 0.000 0.451 443 K N 1.001 121.397 120.400 -0.007 0.000 2.063 443 K HA -0.127 4.191 4.320 -0.004 0.000 0.208 443 K C 2.046 178.650 176.600 0.006 0.000 1.048 443 K CA 1.990 58.277 56.287 -0.000 0.000 0.928 443 K CB 0.095 32.595 32.500 -0.001 0.000 0.713 443 K HN 0.227 nan 8.250 nan 0.000 0.442 444 S N 0.235 115.937 115.700 0.003 0.000 2.421 444 S HA -0.068 4.399 4.470 -0.004 0.000 0.224 444 S C 1.836 176.443 174.600 0.012 0.000 1.035 444 S CA 0.330 58.535 58.200 0.008 0.000 0.953 444 S CB -0.291 62.913 63.200 0.006 0.000 0.810 444 S HN 0.223 nan 8.310 nan 0.000 0.497 445 L N 1.462 122.686 121.223 0.003 0.000 2.083 445 L HA 0.264 4.602 4.340 -0.004 0.000 0.209 445 L C 1.346 178.230 176.870 0.023 0.000 1.083 445 L CA 1.587 56.431 54.840 0.006 0.000 0.752 445 L CB -0.629 41.425 42.059 -0.009 0.000 0.899 445 L HN 0.370 nan 8.230 nan 0.000 0.433 446 L N -0.186 121.049 121.223 0.019 0.000 2.912 446 L HA 0.241 4.578 4.340 -0.004 0.000 0.240 446 L C 0.791 177.687 176.870 0.043 0.000 1.262 446 L CA -0.282 54.574 54.840 0.026 0.000 1.058 446 L CB -0.659 41.400 42.059 0.000 0.000 1.383 446 L HN 0.198 nan 8.230 nan 0.000 0.512 447 S N -1.189 114.543 115.700 0.053 0.000 2.572 447 S HA 0.050 4.517 4.470 -0.004 0.000 0.279 447 S C 1.177 175.835 174.600 0.097 0.000 1.341 447 S CA -0.479 57.757 58.200 0.061 0.000 1.043 447 S CB 1.636 64.867 63.200 0.052 0.000 0.887 447 S HN 0.341 nan 8.310 nan 0.000 0.516 448 K N 1.386 121.847 120.400 0.101 0.000 2.074 448 K HA -0.229 4.089 4.320 -0.004 0.000 0.209 448 K C 1.790 178.491 176.600 0.168 0.000 1.048 448 K CA 2.130 58.507 56.287 0.150 0.000 0.926 448 K CB -0.480 32.094 32.500 0.124 0.000 0.713 448 K HN 0.922 nan 8.250 nan 0.000 0.444 449 D N 0.325 120.792 120.400 0.112 0.000 2.144 449 D HA -0.215 4.422 4.640 -0.004 0.000 0.199 449 D C 1.359 177.739 176.300 0.132 0.000 0.984 449 D CA 1.263 55.322 54.000 0.098 0.000 0.834 449 D CB -0.127 40.712 40.800 0.064 0.000 0.955 449 D HN 0.250 nan 8.370 nan 0.000 0.465 450 K N -0.150 120.334 120.400 0.141 0.000 2.103 450 K HA -0.002 4.315 4.320 -0.004 0.000 0.204 450 K C 2.351 179.114 176.600 0.273 0.000 1.052 450 K CA 0.205 56.593 56.287 0.168 0.000 0.945 450 K CB 0.094 32.668 32.500 0.124 0.000 0.722 450 K HN 0.129 nan 8.250 nan 0.000 0.443 451 L N 1.591 122.999 121.223 0.310 0.000 2.046 451 L HA -0.163 4.174 4.340 -0.004 0.000 0.208 451 L C 2.042 179.291 176.870 0.632 0.000 1.077 451 L CA 1.812 56.942 54.840 0.484 0.000 0.747 451 L CB -0.842 41.460 42.059 0.405 0.000 0.896 451 L HN 0.273 nan 8.230 nan 0.000 0.432 452 E N -0.652 119.797 120.200 0.415 0.000 2.047 452 E HA -0.149 4.198 4.350 -0.004 0.000 0.191 452 E C 2.241 178.955 176.600 0.190 0.000 0.987 452 E CA 1.480 57.966 56.400 0.143 0.000 0.799 452 E CB 0.044 29.712 29.700 -0.054 0.000 0.752 452 E HN 0.361 nan 8.360 nan 0.000 0.449 453 S N 0.777 116.603 115.700 0.210 0.000 2.383 453 S HA -0.128 4.339 4.470 -0.004 0.000 0.227 453 S C 2.111 176.903 174.600 0.320 0.000 1.026 453 S CA 0.868 59.198 58.200 0.217 0.000 0.981 453 S CB -0.156 63.161 63.200 0.196 0.000 0.818 453 S HN 0.364 nan 8.310 nan 0.000 0.472 454 A N 1.184 124.266 122.820 0.436 0.000 1.877 454 A HA -0.071 4.247 4.320 -0.004 0.000 0.216 454 A C 1.897 179.650 177.584 0.281 0.000 1.186 454 A CA 1.409 53.790 52.037 0.574 0.000 0.620 454 A CB -0.917 18.533 19.000 0.751 0.000 0.822 454 A HN 0.478 nan 8.150 nan 0.000 0.443 455 F N 0.696 120.551 119.950 -0.158 0.000 2.095 455 F HA -0.226 4.298 4.527 -0.005 0.000 0.298 455 F C 2.467 178.174 175.800 -0.154 0.000 1.104 455 F CA 2.328 60.005 58.000 -0.538 0.000 1.232 455 F CB -0.380 38.433 39.000 -0.312 0.000 0.987 455 F HN 0.306 nan 8.300 nan 0.000 0.475 456 Q N -0.327 119.491 119.800 0.029 0.000 2.291 456 Q HA -0.223 4.115 4.340 -0.004 0.000 0.206 456 Q C 2.008 177.954 176.000 -0.090 0.000 0.976 456 Q CA 1.481 57.266 55.803 -0.030 0.000 0.875 456 Q CB -0.143 28.624 28.738 0.049 0.000 0.927 456 Q HN 0.213 nan 8.270 nan 0.000 0.450 457 K N 0.213 120.571 120.400 -0.069 0.000 2.062 457 K HA -0.081 4.237 4.320 -0.004 0.000 0.205 457 K C 1.266 177.701 176.600 -0.275 0.000 1.051 457 K CA 1.223 57.389 56.287 -0.200 0.000 0.941 457 K CB -0.075 32.166 32.500 -0.431 0.000 0.719 457 K HN 0.076 nan 8.250 nan 0.000 0.440 458 F N 0.669 120.403 119.950 -0.359 0.000 2.234 458 F HA 0.006 4.530 4.527 -0.005 0.000 0.296 458 F C 0.868 176.462 175.800 -0.343 0.000 1.089 458 F CA 0.903 58.715 58.000 -0.312 0.000 1.343 458 F CB -0.304 38.524 39.000 -0.286 0.000 1.040 458 F HN 0.009 nan 8.300 nan 0.000 0.498 459 D N 0.472 120.678 120.400 -0.323 0.000 2.600 459 D HA 0.012 4.650 4.640 -0.004 0.000 0.226 459 D C 1.242 177.435 176.300 -0.178 0.000 1.119 459 D CA 0.248 54.051 54.000 -0.328 0.000 1.051 459 D CB -0.023 40.449 40.800 -0.546 0.000 1.106 459 D HN 0.307 nan 8.370 nan 0.000 0.491 460 Q N 0.792 120.510 119.800 -0.136 0.000 2.077 460 Q HA -0.191 4.146 4.340 -0.004 0.000 0.206 460 Q C 1.214 177.168 176.000 -0.077 0.000 0.989 460 Q CA 1.710 57.450 55.803 -0.105 0.000 0.853 460 Q CB 0.021 28.700 28.738 -0.099 0.000 0.907 460 Q HN 0.555 nan 8.270 nan 0.000 0.418 461 D N -1.032 119.327 120.400 -0.068 0.000 2.363 461 D HA 0.004 4.641 4.640 -0.004 0.000 0.226 461 D C 0.941 177.222 176.300 -0.033 0.000 1.020 461 D CA 0.843 54.816 54.000 -0.046 0.000 0.892 461 D CB -0.289 40.487 40.800 -0.040 0.000 0.900 461 D HN 0.320 nan 8.370 nan 0.000 0.531 462 G N 1.874 110.651 108.800 -0.039 0.000 2.225 462 G HA2 -0.383 3.574 3.960 -0.004 0.000 0.267 462 G HA3 -0.383 3.574 3.960 -0.004 0.000 0.267 462 G C 0.738 175.648 174.900 0.016 0.000 1.024 462 G CA 0.596 45.688 45.100 -0.013 0.000 0.784 462 G HN 0.599 nan 8.290 nan 0.000 0.507 463 N N 0.029 118.741 118.700 0.020 0.000 2.398 463 N HA 0.310 5.048 4.740 -0.004 0.000 0.188 463 N C 1.673 177.235 175.510 0.087 0.000 1.122 463 N CA 0.988 54.062 53.050 0.040 0.000 0.866 463 N CB -0.202 38.301 38.487 0.026 0.000 0.970 463 N HN 1.621 nan 8.380 nan 0.000 0.462 464 G N 0.183 109.074 108.800 0.153 0.000 2.175 464 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.244 464 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.244 464 G C -0.376 174.768 174.900 0.406 0.000 0.982 464 G CA 0.361 45.628 45.100 0.279 0.000 0.641 464 G HN 0.755 nan 8.290 nan 0.000 0.527 465 K N -0.245 120.321 120.400 0.276 0.000 2.498 465 K HA 0.751 5.069 4.320 -0.004 0.000 0.254 465 K C -0.767 175.890 176.600 0.095 0.000 0.933 465 K CA -1.288 55.158 56.287 0.265 0.000 0.806 465 K CB 2.162 34.775 32.500 0.187 0.000 1.301 465 K HN 0.128 nan 8.250 nan 0.000 0.432 466 I N 2.576 123.211 120.570 0.109 0.000 2.331 466 I HA 0.124 4.291 4.170 -0.004 0.000 0.292 466 I C 0.278 176.471 176.117 0.127 0.000 0.998 466 I CA -0.281 61.044 61.300 0.042 0.000 1.267 466 I CB 1.632 39.668 38.000 0.060 0.000 1.386 466 I HN 0.801 nan 8.210 nan 0.000 0.476 467 S N 4.489 120.155 115.700 -0.057 0.000 2.747 467 S HA 0.463 4.931 4.470 -0.004 0.000 0.300 467 S C 1.132 175.295 174.600 -0.729 0.000 1.121 467 S CA -0.932 57.113 58.200 -0.258 0.000 0.995 467 S CB 1.655 64.746 63.200 -0.183 0.000 1.113 467 S HN 0.341 nan 8.310 nan 0.000 0.547 468 V N 1.287 120.504 119.914 -1.162 0.000 2.231 468 V HA -0.271 3.847 4.120 -0.004 0.000 0.248 468 V C 2.252 177.985 176.094 -0.602 0.000 1.054 468 V CA 2.519 64.040 62.300 -1.298 0.000 1.015 468 V CB -1.749 29.468 31.823 -1.010 0.000 0.638 468 V HN 0.983 nan 8.190 nan 0.000 0.444 469 D N 0.507 120.673 120.400 -0.389 0.000 2.149 469 D HA -0.214 4.424 4.640 -0.004 0.000 0.198 469 D C 1.912 178.104 176.300 -0.180 0.000 0.990 469 D CA 1.556 55.420 54.000 -0.227 0.000 0.839 469 D CB -0.486 40.214 40.800 -0.167 0.000 0.948 469 D HN 0.574 nan 8.370 nan 0.000 0.460 470 E N -0.285 119.803 120.200 -0.188 0.000 2.106 470 E HA -0.080 4.267 4.350 -0.004 0.000 0.192 470 E C 1.950 178.510 176.600 -0.065 0.000 0.984 470 E CA 0.142 56.471 56.400 -0.117 0.000 0.806 470 E CB -0.012 29.628 29.700 -0.101 0.000 0.750 470 E HN 0.211 nan 8.360 nan 0.000 0.458 471 L N 0.709 121.874 121.223 -0.098 0.000 2.005 471 L HA -0.108 4.229 4.340 -0.004 0.000 0.207 471 L C 2.371 179.237 176.870 -0.007 0.000 1.072 471 L CA 1.740 56.593 54.840 0.022 0.000 0.744 471 L CB -1.039 41.009 42.059 -0.018 0.000 0.895 471 L HN 0.085 nan 8.230 nan 0.000 0.433 472 A N -0.652 122.107 122.820 -0.101 0.000 1.917 472 A HA -0.236 4.081 4.320 -0.004 0.000 0.219 472 A C 2.431 180.023 177.584 0.013 0.000 1.182 472 A CA 2.282 54.286 52.037 -0.056 0.000 0.633 472 A CB -0.742 18.202 19.000 -0.094 0.000 0.819 472 A HN 0.553 nan 8.150 nan 0.000 0.448 473 S N -0.627 115.062 115.700 -0.019 0.000 2.368 473 S HA -0.125 4.343 4.470 -0.004 0.000 0.225 473 S C 1.873 176.470 174.600 -0.006 0.000 1.030 473 S CA 1.324 59.511 58.200 -0.022 0.000 0.999 473 S CB -0.556 62.611 63.200 -0.056 0.000 0.844 473 S HN 0.334 nan 8.310 nan 0.000 0.459 474 V N 0.868 120.785 119.914 0.005 0.000 2.332 474 V HA -0.145 3.972 4.120 -0.004 0.000 0.248 474 V C 1.758 177.891 176.094 0.064 0.000 1.055 474 V CA 1.640 63.913 62.300 -0.044 0.000 1.038 474 V CB -0.666 31.073 31.823 -0.140 0.000 0.651 474 V HN 0.430 nan 8.190 nan 0.000 0.450 475 F N 0.328 120.243 119.950 -0.057 0.000 2.811 475 F HA 0.432 4.956 4.527 -0.004 0.000 0.301 475 F C 1.548 177.339 175.800 -0.015 0.000 1.151 475 F CA 0.459 58.450 58.000 -0.014 0.000 1.412 475 F CB -0.778 38.239 39.000 0.029 0.000 1.113 475 F HN 0.283 nan 8.300 nan 0.000 0.579 482 S N 3.489 119.195 115.700 0.009 0.000 3.864 482 S HA 0.145 4.612 4.470 -0.004 0.000 0.202 482 S C 0.608 175.231 174.600 0.038 0.000 1.402 482 S CA 0.051 58.261 58.200 0.016 0.000 1.072 482 S CB -0.246 62.963 63.200 0.016 0.000 1.383 482 S HN 0.574 nan 8.310 nan 0.000 0.458 483 K N 0.169 120.605 120.400 0.060 0.000 3.035 483 K HA -0.189 4.128 4.320 -0.004 0.000 0.262 483 K C 0.934 177.604 176.600 0.117 0.000 1.024 483 K CA 1.157 57.515 56.287 0.118 0.000 0.748 483 K CB -1.975 30.581 32.500 0.094 0.000 1.247 483 K HN 0.843 nan 8.250 nan 0.000 0.482 484 T N -2.517 112.098 114.554 0.102 0.000 3.107 484 T HA -0.049 4.299 4.350 -0.004 0.000 0.249 484 T C 1.328 176.071 174.700 0.072 0.000 1.096 484 T CA 0.173 62.309 62.100 0.060 0.000 1.012 484 T CB -0.174 68.715 68.868 0.035 0.000 0.977 484 T HN 0.515 nan 8.240 nan 0.000 0.527 485 W N 2.363 123.625 121.300 -0.064 0.000 2.363 485 W HA -0.099 4.558 4.660 -0.004 0.000 0.296 485 W C 1.325 177.815 176.519 -0.049 0.000 1.212 485 W CA 0.721 58.022 57.345 -0.072 0.000 1.260 485 W CB -0.142 29.279 29.460 -0.065 0.000 1.131 485 W HN 0.194 nan 8.180 nan 0.000 0.530 486 K N 0.816 121.165 120.400 -0.086 0.000 2.097 486 K HA -0.186 4.131 4.320 -0.004 0.000 0.206 486 K C 1.733 178.227 176.600 -0.177 0.000 1.049 486 K CA 1.863 58.052 56.287 -0.162 0.000 0.933 486 K CB -0.510 31.984 32.500 -0.010 0.000 0.717 486 K HN 0.375 nan 8.250 nan 0.000 0.442 487 E N 0.413 120.547 120.200 -0.111 0.000 2.107 487 E HA -0.041 4.306 4.350 -0.004 0.000 0.191 487 E C 2.041 178.558 176.600 -0.139 0.000 0.982 487 E CA 0.838 57.184 56.400 -0.090 0.000 0.809 487 E CB -0.040 29.636 29.700 -0.040 0.000 0.756 487 E HN 0.208 nan 8.360 nan 0.000 0.459 488 M N 0.098 119.585 119.600 -0.188 0.000 2.319 488 M HA -0.023 4.454 4.480 -0.004 0.000 0.265 488 M C 0.712 176.815 176.300 -0.328 0.000 1.068 488 M CA 0.648 55.812 55.300 -0.227 0.000 1.118 488 M CB 0.272 32.744 32.600 -0.213 0.000 1.395 488 M HN 0.034 nan 8.290 nan 0.000 0.435 493 D N 2.174 122.510 120.400 -0.107 0.000 2.498 493 D HA 0.237 4.875 4.640 -0.004 0.000 0.229 493 D C 1.520 177.796 176.300 -0.040 0.000 1.188 493 D CA 0.898 54.858 54.000 -0.067 0.000 1.028 493 D CB 0.655 41.399 40.800 -0.093 0.000 1.087 493 D HN 0.495 nan 8.370 nan 0.000 0.510 494 S N 3.343 119.026 115.700 -0.027 0.000 2.348 494 S HA -0.262 4.205 4.470 -0.004 0.000 0.221 494 S C 1.479 176.074 174.600 -0.008 0.000 1.033 494 S CA 0.994 59.181 58.200 -0.020 0.000 1.010 494 S CB -0.420 62.769 63.200 -0.020 0.000 0.891 494 S HN 0.547 nan 8.310 nan 0.000 0.442 495 N N 1.949 120.651 118.700 0.004 0.000 2.370 495 N HA 0.013 4.750 4.740 -0.004 0.000 0.198 495 N C -0.256 175.264 175.510 0.018 0.000 1.156 495 N CA 0.220 53.277 53.050 0.013 0.000 0.839 495 N CB -1.412 37.087 38.487 0.021 0.000 0.989 495 N HN 0.496 nan 8.380 nan 0.000 0.468 496 N N 0.972 119.679 118.700 0.012 0.000 2.708 496 N HA -0.189 4.549 4.740 -0.004 0.000 0.251 496 N C -0.671 174.863 175.510 0.038 0.000 1.017 496 N CA 1.254 54.314 53.050 0.016 0.000 0.742 496 N CB -0.677 37.815 38.487 0.008 0.000 0.943 496 N HN 0.697 nan 8.380 nan 0.000 0.539 497 D N -1.537 118.897 120.400 0.056 0.000 2.349 497 D HA 0.190 4.827 4.640 -0.004 0.000 0.214 497 D C 1.396 177.765 176.300 0.116 0.000 1.063 497 D CA 0.742 54.786 54.000 0.074 0.000 0.847 497 D CB -0.116 40.726 40.800 0.069 0.000 0.933 497 D HN 0.386 nan 8.370 nan 0.000 0.513 498 G N -0.210 108.677 108.800 0.147 0.000 2.184 498 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.264 498 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.264 498 G C -0.350 174.818 174.900 0.446 0.000 0.975 498 G CA 0.411 45.680 45.100 0.282 0.000 0.642 498 G HN 0.461 nan 8.290 nan 0.000 0.536 499 D N -0.878 119.705 120.400 0.304 0.000 2.419 499 D HA 0.623 5.261 4.640 -0.004 0.000 0.234 499 D C -0.127 176.339 176.300 0.277 0.000 1.014 499 D CA -0.441 53.763 54.000 0.339 0.000 0.919 499 D CB 2.067 42.992 40.800 0.207 0.000 1.366 499 D HN 0.115 nan 8.370 nan 0.000 0.490 500 V N 2.041 122.148 119.914 0.322 0.000 2.313 500 V HA 0.196 4.314 4.120 -0.004 0.000 0.278 500 V C -0.233 176.091 176.094 0.384 0.000 1.017 500 V CA -0.791 61.679 62.300 0.283 0.000 0.823 500 V CB 0.934 32.929 31.823 0.287 0.000 1.010 500 V HN 0.501 nan 8.190 nan 0.000 0.443 501 D N 2.711 123.285 120.400 0.289 0.000 2.451 501 D HA 0.151 4.788 4.640 -0.004 0.000 0.259 501 D C 1.106 177.470 176.300 0.106 0.000 1.201 501 D CA -0.656 53.509 54.000 0.276 0.000 1.028 501 D CB 0.731 41.614 40.800 0.138 0.000 1.095 501 D HN 0.268 nan 8.370 nan 0.000 0.539 502 F N -0.412 119.202 119.950 -0.561 0.000 2.126 502 F HA -0.197 4.327 4.527 -0.005 0.000 0.299 502 F C 2.244 177.908 175.800 -0.228 0.000 1.096 502 F CA 1.799 59.303 58.000 -0.827 0.000 1.255 502 F CB 0.115 38.559 39.000 -0.928 0.000 0.997 502 F HN 0.502 nan 8.300 nan 0.000 0.479 503 E N 0.256 120.330 120.200 -0.209 0.000 2.051 503 E HA -0.262 4.085 4.350 -0.004 0.000 0.192 503 E C 2.028 178.525 176.600 -0.171 0.000 0.991 503 E CA 1.764 58.039 56.400 -0.208 0.000 0.799 503 E CB -0.180 29.476 29.700 -0.074 0.000 0.748 503 E HN 0.599 nan 8.360 nan 0.000 0.449 504 E N -0.421 119.738 120.200 -0.069 0.000 2.106 504 E HA -0.162 4.185 4.350 -0.004 0.000 0.192 504 E C 1.846 178.434 176.600 -0.019 0.000 0.984 504 E CA 0.871 57.252 56.400 -0.031 0.000 0.806 504 E CB -0.201 29.514 29.700 0.025 0.000 0.750 504 E HN 0.265 nan 8.360 nan 0.000 0.458 505 F N 0.888 120.760 119.950 -0.130 0.000 2.134 505 F HA -0.238 4.286 4.527 -0.004 0.000 0.299 505 F C 2.152 177.824 175.800 -0.214 0.000 1.097 505 F CA 1.149 59.086 58.000 -0.106 0.000 1.264 505 F CB -0.274 38.782 39.000 0.094 0.000 1.001 505 F HN 0.030 nan 8.300 nan 0.000 0.479 506 C N 0.935 120.090 119.300 -0.243 0.000 2.429 506 C HA -0.166 4.291 4.460 -0.004 0.000 0.277 506 C C 2.698 177.531 174.990 -0.262 0.000 1.262 506 C CA 1.345 60.159 59.018 -0.339 0.000 1.733 506 C CB -1.093 26.357 27.740 -0.483 0.000 2.010 506 C HN 0.442 nan 8.230 nan 0.000 0.483 507 K N 0.243 120.518 120.400 -0.209 0.000 2.097 507 K HA -0.166 4.152 4.320 -0.004 0.000 0.205 507 K C 2.106 178.602 176.600 -0.173 0.000 1.050 507 K CA 1.337 57.529 56.287 -0.158 0.000 0.938 507 K CB -0.313 32.116 32.500 -0.118 0.000 0.718 507 K HN 0.564 nan 8.250 nan 0.000 0.442 508 M N 0.928 120.399 119.600 -0.215 0.000 2.080 508 M HA -0.210 4.267 4.480 -0.004 0.000 0.260 508 M C 1.922 178.062 176.300 -0.267 0.000 1.068 508 M CA 1.800 56.955 55.300 -0.242 0.000 1.109 508 M CB -0.094 32.327 32.600 -0.298 0.000 1.342 508 M HN 0.083 nan 8.290 nan 0.000 0.405 509 I N -0.117 120.245 120.570 -0.347 0.000 2.315 509 I HA -0.292 3.876 4.170 -0.004 0.000 0.248 509 I C 2.613 178.622 176.117 -0.180 0.000 1.117 509 I CA 1.307 62.433 61.300 -0.291 0.000 1.404 509 I CB -0.477 37.311 38.000 -0.354 0.000 1.071 509 I HN 0.510 nan 8.210 nan 0.000 0.419 510 Q N 1.195 120.899 119.800 -0.161 0.000 2.020 510 Q HA -0.277 4.061 4.340 -0.004 0.000 0.202 510 Q C 2.173 178.120 176.000 -0.088 0.000 0.982 510 Q CA 1.813 57.550 55.803 -0.109 0.000 0.838 510 Q CB 0.093 28.770 28.738 -0.103 0.000 0.899 510 Q HN 0.287 nan 8.270 nan 0.000 0.423 511 K N 0.099 120.441 120.400 -0.096 0.000 2.032 511 K HA -0.189 4.128 4.320 -0.004 0.000 0.209 511 K C 1.976 178.541 176.600 -0.059 0.000 1.048 511 K CA 1.354 57.600 56.287 -0.069 0.000 0.927 511 K CB -0.341 32.116 32.500 -0.072 0.000 0.712 511 K HN 0.166 nan 8.250 nan 0.000 0.441 512 L N 0.303 121.472 121.223 -0.091 0.000 2.046 512 L HA -0.215 4.123 4.340 -0.004 0.000 0.208 512 L C 1.702 178.544 176.870 -0.047 0.000 1.077 512 L CA 1.804 56.595 54.840 -0.082 0.000 0.747 512 L CB -0.353 41.627 42.059 -0.131 0.000 0.896 512 L HN 0.244 nan 8.230 nan 0.000 0.432 513 C N -1.327 117.940 119.300 -0.054 0.000 2.563 513 C HA 0.154 4.611 4.460 -0.004 0.000 0.268 513 C C 1.672 176.648 174.990 -0.023 0.000 1.365 513 C CA -0.156 58.841 59.018 -0.035 0.000 1.754 513 C CB -1.078 26.635 27.740 -0.045 0.000 1.932 513 C HN 0.547 nan 8.230 nan 0.000 0.536 514 S N 2.087 117.772 115.700 -0.025 0.000 2.558 514 S HA 0.007 4.474 4.470 -0.004 0.000 0.288 514 S C 0.857 175.454 174.600 -0.006 0.000 1.318 514 S CA 0.103 58.293 58.200 -0.018 0.000 1.056 514 S CB 0.145 63.333 63.200 -0.020 0.000 0.853 514 S HN 0.537 nan 8.310 nan 0.000 0.505 515 N N 3.613 122.309 118.700 -0.006 0.000 2.313 515 N HA 0.133 4.871 4.740 -0.004 0.000 0.207 515 N C -0.537 174.973 175.510 -0.001 0.000 1.141 515 N CA 0.016 53.066 53.050 -0.001 0.000 0.830 515 N CB -0.117 38.368 38.487 -0.003 0.000 1.008 515 N HN 0.459 nan 8.380 nan 0.000 0.481 516 N N 0.000 118.698 118.700 -0.003 0.000 1.763 516 N HA 0.000 4.737 4.740 -0.004 0.000 0.220 516 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 516 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 516 N HN 0.000 nan 8.380 nan 0.000 0.667