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 1ye9_1_P DATA FIRST_RESID 309 DATA SEQUENCE KLTGRDPDFH RRELWEAIEA GDFPEYELGF QLIPEEDEFK FDFDLLDPTK DATA SEQUENCE LIPEELVPVQ RVGKMVLNRN PDNFFAENEQ AAFHPGHIVP GLDFTNDPLL DATA SEQUENCE QGRLFSYTDT QISRLGGPNF HEIPINRPTC PYHNFQRDGM HRMGIDTNPA DATA SEQUENCE NYEPNSINDN WPRETPPGPK RGGFESYQER VEGNKVRERS PSFGEYYSHP DATA SEQUENCE RLFWLSQTPF EQRHIVDGFS FELSKVVRPY IRERVVDQLA HIDLTLAQAV DATA SEQUENCE AKNLGI 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 309 K HA 0.000 nan 4.320 nan 0.000 0.191 309 K C 0.000 176.534 176.600 -0.111 0.000 0.988 309 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 309 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 310 L N 2.287 123.423 121.223 -0.144 0.000 2.622 310 L HA 0.028 4.368 4.340 0.000 0.000 0.233 310 L C 2.578 179.377 176.870 -0.119 0.000 1.156 310 L CA 2.612 57.349 54.840 -0.172 0.000 0.866 310 L CB -0.694 41.182 42.059 -0.305 0.000 0.980 310 L HN 1.062 nan 8.230 nan 0.000 0.448 311 T N -3.280 111.221 114.554 -0.088 0.000 2.977 311 T HA -0.067 4.283 4.350 0.000 0.000 0.271 311 T C 1.699 176.374 174.700 -0.041 0.000 1.105 311 T CA 1.269 63.337 62.100 -0.054 0.000 1.116 311 T CB -0.093 68.754 68.868 -0.034 0.000 0.878 311 T HN 0.403 nan 8.240 nan 0.000 0.509 312 G N 0.274 109.045 108.800 -0.047 0.000 2.570 312 G HA2 0.226 4.186 3.960 0.000 0.000 0.209 312 G HA3 0.226 4.186 3.960 0.000 0.000 0.209 312 G C 1.942 176.819 174.900 -0.039 0.000 1.168 312 G CA 0.697 45.775 45.100 -0.037 0.000 0.831 312 G HN 0.660 nan 8.290 nan 0.000 0.564 313 R N 0.207 120.675 120.500 -0.053 0.000 2.082 313 R HA -0.009 4.331 4.340 0.000 0.000 0.234 313 R C 0.916 177.198 176.300 -0.030 0.000 1.136 313 R CA 1.945 58.015 56.100 -0.049 0.000 0.935 313 R CB -1.020 29.236 30.300 -0.074 0.000 0.842 313 R HN 0.381 nan 8.270 nan 0.000 0.430 314 D N -1.240 119.141 120.400 -0.031 0.000 2.330 314 D HA 0.265 4.905 4.640 0.000 0.000 0.249 314 D C -2.311 173.999 176.300 0.017 0.000 1.306 314 D CA -2.209 51.802 54.000 0.019 0.000 0.956 314 D CB 1.839 42.702 40.800 0.105 0.000 1.261 314 D HN 0.086 nan 8.370 nan 0.000 0.544 315 P HA 0.073 nan 4.420 nan 0.000 0.242 315 P C -0.062 177.236 177.300 -0.004 0.000 1.197 315 P CA 0.479 63.571 63.100 -0.013 0.000 0.765 315 P CB 0.545 32.235 31.700 -0.017 0.000 0.936 316 D N -1.666 118.741 120.400 0.012 0.000 2.440 316 D HA 0.079 4.719 4.640 0.000 0.000 0.216 316 D C 1.260 177.587 176.300 0.044 0.000 1.150 316 D CA -0.499 53.506 54.000 0.009 0.000 0.832 316 D CB -0.454 40.326 40.800 -0.034 0.000 0.992 316 D HN 0.077 nan 8.370 nan 0.000 0.502 317 F N 1.833 121.727 119.950 -0.093 0.000 2.063 317 F HA -0.322 4.205 4.527 0.000 0.000 0.298 317 F C 2.110 177.926 175.800 0.028 0.000 1.109 317 F CA 2.042 59.997 58.000 -0.075 0.000 1.212 317 F CB -0.016 38.894 39.000 -0.151 0.000 0.973 317 F HN 0.109 nan 8.300 nan 0.000 0.480 318 H N -1.317 117.779 119.070 0.043 0.000 2.357 318 H HA -0.119 4.437 4.556 0.000 0.000 0.301 318 H C 2.393 177.700 175.328 -0.036 0.000 1.082 318 H CA 1.009 57.041 56.048 -0.027 0.000 1.342 318 H CB -0.186 29.624 29.762 0.080 0.000 1.389 318 H HN 0.194 nan 8.280 nan 0.000 0.511 319 R N 1.234 121.817 120.500 0.139 0.000 2.083 319 R HA -0.158 4.182 4.340 0.000 0.000 0.237 319 R C 2.481 178.833 176.300 0.087 0.000 1.137 319 R CA 1.589 57.761 56.100 0.119 0.000 0.951 319 R CB -0.054 30.290 30.300 0.074 0.000 0.851 319 R HN 0.219 nan 8.270 nan 0.000 0.434 320 R N 0.387 120.881 120.500 -0.010 0.000 2.066 320 R HA -0.113 4.227 4.340 0.000 0.000 0.232 320 R C 1.935 178.218 176.300 -0.027 0.000 1.131 320 R CA 1.607 57.686 56.100 -0.036 0.000 0.955 320 R CB -0.196 30.054 30.300 -0.084 0.000 0.851 320 R HN 0.313 nan 8.270 nan 0.000 0.432 321 E N 0.556 120.640 120.200 -0.193 0.000 2.085 321 E HA -0.220 4.130 4.350 0.000 0.000 0.194 321 E C 2.017 178.614 176.600 -0.004 0.000 0.994 321 E CA 1.339 57.624 56.400 -0.192 0.000 0.801 321 E CB -0.098 29.377 29.700 -0.375 0.000 0.743 321 E HN 0.233 nan 8.360 nan 0.000 0.453 322 L N 0.662 121.919 121.223 0.058 0.000 2.056 322 L HA -0.147 4.193 4.340 0.000 0.000 0.207 322 L C 2.085 179.055 176.870 0.167 0.000 1.078 322 L CA 1.662 56.569 54.840 0.112 0.000 0.749 322 L CB -0.653 41.486 42.059 0.132 0.000 0.901 322 L HN 0.302 nan 8.230 nan 0.000 0.433 323 W N 0.714 122.030 121.300 0.027 0.000 2.355 323 W HA -0.218 4.442 4.660 0.000 0.000 0.309 323 W C 2.193 178.734 176.519 0.037 0.000 1.206 323 W CA 2.039 59.410 57.345 0.043 0.000 1.284 323 W CB -0.100 29.385 29.460 0.040 0.000 1.145 323 W HN 0.326 nan 8.180 nan 0.000 0.502 324 E N -0.032 120.354 120.200 0.311 0.000 2.152 324 E HA -0.104 4.246 4.350 0.000 0.000 0.192 324 E C 2.416 179.077 176.600 0.102 0.000 0.983 324 E CA 1.251 57.780 56.400 0.214 0.000 0.818 324 E CB -0.306 29.480 29.700 0.143 0.000 0.758 324 E HN 0.171 nan 8.360 nan 0.000 0.467 325 A N 0.699 123.564 122.820 0.075 0.000 1.908 325 A HA -0.193 4.127 4.320 0.000 0.000 0.218 325 A C 2.106 179.729 177.584 0.064 0.000 1.181 325 A CA 1.172 53.238 52.037 0.049 0.000 0.627 325 A CB -0.528 18.500 19.000 0.047 0.000 0.818 325 A HN 0.215 nan 8.150 nan 0.000 0.445 326 I N -0.882 119.728 120.570 0.067 0.000 2.286 326 I HA -0.171 3.999 4.170 0.000 0.000 0.245 326 I C 2.503 178.676 176.117 0.093 0.000 1.104 326 I CA 0.991 62.366 61.300 0.124 0.000 1.397 326 I CB -0.313 37.667 38.000 -0.034 0.000 1.072 326 I HN 0.236 nan 8.210 nan 0.000 0.417 327 E N 1.074 121.255 120.200 -0.031 0.000 2.086 327 E HA -0.264 4.086 4.350 0.000 0.000 0.200 327 E C 2.240 178.860 176.600 0.033 0.000 1.012 327 E CA 1.777 58.177 56.400 0.000 0.000 0.812 327 E CB -0.294 29.441 29.700 0.058 0.000 0.743 327 E HN 0.506 nan 8.360 nan 0.000 0.453 328 A N -0.916 121.916 122.820 0.020 0.000 2.119 328 A HA 0.134 4.454 4.320 0.000 0.000 0.217 328 A C 1.866 179.394 177.584 -0.093 0.000 1.153 328 A CA 1.803 53.828 52.037 -0.019 0.000 0.692 328 A CB -0.163 18.826 19.000 -0.018 0.000 0.799 328 A HN 0.369 nan 8.150 nan 0.000 0.458 329 G N -0.434 108.274 108.800 -0.153 0.000 2.254 329 G HA2 -0.209 3.751 3.960 0.000 0.000 0.225 329 G HA3 -0.209 3.751 3.960 0.000 0.000 0.225 329 G C -0.200 174.215 174.900 -0.809 0.000 1.003 329 G CA 0.115 44.903 45.100 -0.521 0.000 0.622 329 G HN 0.615 nan 8.290 nan 0.000 0.507 330 D N 1.606 121.789 120.400 -0.361 0.000 2.435 330 D HA 0.332 4.972 4.640 0.000 0.000 0.230 330 D C 0.090 176.336 176.300 -0.090 0.000 1.215 330 D CA -0.058 53.787 54.000 -0.259 0.000 0.947 330 D CB -0.360 40.368 40.800 -0.121 0.000 1.048 330 D HN 0.356 nan 8.370 nan 0.000 0.512 331 F N 1.883 121.812 119.950 -0.034 0.000 2.467 331 F HA 0.179 4.706 4.527 0.000 0.000 0.362 331 F C -1.490 174.286 175.800 -0.040 0.000 1.090 331 F CA -2.296 55.686 58.000 -0.030 0.000 1.202 331 F CB 0.368 39.354 39.000 -0.024 0.000 1.113 331 F HN -0.044 nan 8.300 nan 0.000 0.541 332 P HA 0.001 nan 4.420 nan 0.000 0.262 332 P C -0.932 176.350 177.300 -0.030 0.000 1.182 332 P CA 0.405 63.511 63.100 0.011 0.000 0.761 332 P CB 0.492 32.273 31.700 0.136 0.000 0.795 333 E N 2.149 122.193 120.200 -0.260 0.000 2.227 333 E HA 0.477 4.827 4.350 0.000 0.000 0.268 333 E C -1.011 175.306 176.600 -0.472 0.000 0.907 333 E CA -0.605 55.693 56.400 -0.170 0.000 0.786 333 E CB 1.542 31.195 29.700 -0.077 0.000 1.191 333 E HN 0.391 nan 8.360 nan 0.000 0.411 334 Y N 0.092 120.398 120.300 0.009 0.000 2.470 334 Y HA 0.243 4.793 4.550 0.000 0.000 0.341 334 Y C -0.298 175.598 175.900 -0.008 0.000 1.021 334 Y CA -0.897 57.204 58.100 0.001 0.000 1.025 334 Y CB 2.039 40.499 38.460 0.000 0.000 1.266 334 Y HN 0.424 nan 8.280 nan 0.000 0.448 335 E N 2.808 123.086 120.200 0.130 0.000 2.134 335 E HA 0.377 4.727 4.350 0.000 0.000 0.278 335 E C -1.489 175.140 176.600 0.047 0.000 0.959 335 E CA -0.951 55.482 56.400 0.055 0.000 0.783 335 E CB 1.165 30.875 29.700 0.016 0.000 1.095 335 E HN 0.580 nan 8.360 nan 0.000 0.399 336 L N 4.163 125.387 121.223 0.003 0.000 2.331 336 L HA 0.549 4.889 4.340 0.000 0.000 0.278 336 L C -0.219 176.579 176.870 -0.121 0.000 1.106 336 L CA 0.330 55.153 54.840 -0.028 0.000 0.824 336 L CB 1.099 43.134 42.059 -0.040 0.000 1.142 336 L HN 0.513 nan 8.230 nan 0.000 0.443 337 G N 4.469 113.229 108.800 -0.067 0.000 2.620 337 G HA2 0.534 4.494 3.960 0.000 0.000 0.301 337 G HA3 0.534 4.494 3.960 0.000 0.000 0.301 337 G C -1.476 173.466 174.900 0.071 0.000 1.347 337 G CA -0.552 44.486 45.100 -0.103 0.000 0.971 337 G HN 0.494 nan 8.290 nan 0.000 0.488 338 F N 0.195 120.151 119.950 0.010 0.000 2.450 338 F HA 0.404 4.931 4.527 0.000 0.000 0.332 338 F C 0.682 176.487 175.800 0.009 0.000 1.093 338 F CA -0.950 57.053 58.000 0.005 0.000 1.003 338 F CB 2.215 41.215 39.000 0.000 0.000 1.151 338 F HN 0.068 nan 8.300 nan 0.000 0.474 339 Q N 4.065 123.990 119.800 0.208 0.000 2.360 339 Q HA 0.436 4.776 4.340 0.000 0.000 0.254 339 Q C -1.080 174.967 176.000 0.078 0.000 0.975 339 Q CA -0.435 55.437 55.803 0.115 0.000 0.912 339 Q CB 1.816 30.596 28.738 0.069 0.000 1.212 339 Q HN 0.539 nan 8.270 nan 0.000 0.452 340 L N 4.571 125.846 121.223 0.086 0.000 2.313 340 L HA 0.580 4.920 4.340 0.000 0.000 0.283 340 L C -0.507 176.391 176.870 0.048 0.000 1.013 340 L CA -0.580 54.291 54.840 0.052 0.000 0.816 340 L CB 1.287 43.393 42.059 0.078 0.000 1.236 340 L HN 0.512 nan 8.230 nan 0.000 0.419 341 I N 4.197 124.777 120.570 0.017 0.000 2.468 341 I HA 0.330 4.500 4.170 0.000 0.000 0.284 341 I C -2.028 174.097 176.117 0.014 0.000 1.038 341 I CA -1.679 59.646 61.300 0.042 0.000 1.083 341 I CB 1.875 39.890 38.000 0.025 0.000 1.223 341 I HN 0.378 nan 8.210 nan 0.000 0.443 342 P HA -0.045 nan 4.420 nan 0.000 0.266 342 P C 0.823 178.124 177.300 0.002 0.000 1.186 342 P CA 0.013 63.119 63.100 0.010 0.000 0.767 342 P CB 0.719 32.435 31.700 0.026 0.000 0.820 343 E N 2.141 122.334 120.200 -0.012 0.000 2.171 343 E HA -0.270 4.080 4.350 0.000 0.000 0.197 343 E C 1.381 177.992 176.600 0.017 0.000 0.997 343 E CA 1.344 57.738 56.400 -0.011 0.000 0.810 343 E CB 0.039 29.744 29.700 0.010 0.000 0.738 343 E HN 0.582 nan 8.360 nan 0.000 0.467 344 E N 0.053 120.278 120.200 0.042 0.000 2.435 344 E HA -0.137 4.213 4.350 0.000 0.000 0.195 344 E C 0.509 177.158 176.600 0.081 0.000 1.029 344 E CA 0.740 57.185 56.400 0.074 0.000 0.865 344 E CB 0.049 29.791 29.700 0.070 0.000 0.833 344 E HN 0.247 nan 8.360 nan 0.000 0.510 345 D N 1.800 122.236 120.400 0.061 0.000 2.336 345 D HA -0.064 4.576 4.640 0.000 0.000 0.229 345 D C 1.423 177.781 176.300 0.096 0.000 1.061 345 D CA 0.261 54.313 54.000 0.087 0.000 0.875 345 D CB -0.045 40.826 40.800 0.119 0.000 0.904 345 D HN 0.465 nan 8.370 nan 0.000 0.525 346 E N -0.254 119.909 120.200 -0.061 0.000 2.147 346 E HA -0.226 4.124 4.350 0.000 0.000 0.199 346 E C 0.558 176.873 176.600 -0.473 0.000 1.005 346 E CA 1.190 57.370 56.400 -0.367 0.000 0.810 346 E CB -0.005 29.279 29.700 -0.693 0.000 0.736 346 E HN 0.317 nan 8.360 nan 0.000 0.460 347 F N -0.677 119.331 119.950 0.095 0.000 2.682 347 F HA 0.297 4.824 4.527 0.000 0.000 0.308 347 F C 1.212 177.033 175.800 0.036 0.000 1.093 347 F CA -0.307 57.732 58.000 0.066 0.000 1.244 347 F CB 0.490 39.513 39.000 0.039 0.000 1.052 347 F HN -0.242 nan 8.300 nan 0.000 0.573 348 K N 0.669 121.155 120.400 0.142 0.000 2.632 348 K HA 0.076 4.396 4.320 0.000 0.000 0.196 348 K C -0.682 175.729 176.600 -0.314 0.000 1.023 348 K CA 0.416 56.646 56.287 -0.095 0.000 1.098 348 K CB -0.251 32.112 32.500 -0.229 0.000 0.862 348 K HN 0.130 nan 8.250 nan 0.000 0.504 349 F N -1.049 118.792 119.950 -0.182 0.000 2.593 349 F HA 0.131 4.658 4.527 0.000 0.000 0.320 349 F C 1.143 176.752 175.800 -0.318 0.000 1.060 349 F CA -1.129 56.655 58.000 -0.360 0.000 0.940 349 F CB 1.434 39.949 39.000 -0.809 0.000 1.268 349 F HN -0.195 nan 8.300 nan 0.000 0.475 350 D N 0.783 121.171 120.400 -0.020 0.000 2.228 350 D HA -0.136 4.504 4.640 0.000 0.000 0.203 350 D C -0.224 176.153 176.300 0.127 0.000 0.988 350 D CA 1.814 55.882 54.000 0.114 0.000 0.864 350 D CB -0.108 40.869 40.800 0.296 0.000 0.928 350 D HN 0.254 nan 8.370 nan 0.000 0.469 351 F N -1.836 118.189 119.950 0.124 0.000 2.650 351 F HA 0.446 4.973 4.527 0.000 0.000 0.320 351 F C -0.482 175.292 175.800 -0.044 0.000 1.091 351 F CA -1.697 56.291 58.000 -0.021 0.000 0.962 351 F CB 0.709 39.623 39.000 -0.144 0.000 1.363 351 F HN -0.420 nan 8.300 nan 0.000 0.482 352 D N 1.542 122.028 120.400 0.143 0.000 2.351 352 D HA 0.179 4.819 4.640 0.000 0.000 0.251 352 D C 0.929 177.258 176.300 0.047 0.000 1.137 352 D CA 0.068 54.080 54.000 0.020 0.000 0.879 352 D CB 1.405 42.173 40.800 -0.053 0.000 1.181 352 D HN 0.752 nan 8.370 nan 0.000 0.448 353 L N 3.380 124.573 121.223 -0.049 0.000 2.201 353 L HA -0.105 4.235 4.340 0.000 0.000 0.212 353 L C 1.855 178.703 176.870 -0.037 0.000 1.105 353 L CA 0.665 55.469 54.840 -0.059 0.000 0.775 353 L CB -0.001 41.945 42.059 -0.188 0.000 0.913 353 L HN 0.460 nan 8.230 nan 0.000 0.440 354 L N -1.036 120.189 121.223 0.003 0.000 2.612 354 L HA 0.053 4.393 4.340 0.000 0.000 0.230 354 L C 0.274 177.189 176.870 0.075 0.000 1.140 354 L CA -0.190 54.714 54.840 0.107 0.000 0.896 354 L CB -0.304 41.918 42.059 0.272 0.000 1.065 354 L HN 0.044 nan 8.230 nan 0.000 0.447 355 D N 1.610 121.805 120.400 -0.343 0.000 2.365 355 D HA 0.109 4.749 4.640 0.000 0.000 0.237 355 D C -1.362 174.782 176.300 -0.260 0.000 1.190 355 D CA -2.202 51.364 54.000 -0.722 0.000 0.867 355 D CB 1.432 41.527 40.800 -1.176 0.000 1.050 355 D HN -0.069 nan 8.370 nan 0.000 0.491 356 P HA -0.082 nan 4.420 nan 0.000 0.226 356 P C 0.840 178.085 177.300 -0.092 0.000 1.153 356 P CA 0.822 63.893 63.100 -0.049 0.000 0.777 356 P CB -0.094 31.619 31.700 0.022 0.000 0.794 357 T N -3.600 110.880 114.554 -0.122 0.000 3.272 357 T HA 0.159 4.509 4.350 0.000 0.000 0.250 357 T C 0.552 175.138 174.700 -0.190 0.000 1.082 357 T CA -0.225 61.801 62.100 -0.124 0.000 0.968 357 T CB -0.409 68.408 68.868 -0.085 0.000 1.015 357 T HN -0.010 nan 8.240 nan 0.000 0.563 358 K N 1.744 121.980 120.400 -0.273 0.000 2.378 358 K HA 0.547 4.867 4.320 0.000 0.000 0.252 358 K C -0.810 175.606 176.600 -0.307 0.000 0.931 358 K CA -0.953 55.090 56.287 -0.405 0.000 0.794 358 K CB 2.662 34.669 32.500 -0.823 0.000 1.181 358 K HN 0.257 nan 8.250 nan 0.000 0.425 359 L N -0.286 120.834 121.223 -0.172 0.000 2.343 359 L HA 0.588 4.928 4.340 0.000 0.000 0.275 359 L C -0.227 176.508 176.870 -0.225 0.000 1.056 359 L CA -0.437 54.300 54.840 -0.171 0.000 0.804 359 L CB 0.458 42.450 42.059 -0.112 0.000 1.203 359 L HN 0.492 nan 8.230 nan 0.000 0.440 360 I N 3.774 124.303 120.570 -0.069 0.000 2.347 360 I HA 0.263 4.433 4.170 0.000 0.000 0.294 360 I C -1.873 174.304 176.117 0.100 0.000 1.090 360 I CA -1.442 59.919 61.300 0.102 0.000 1.314 360 I CB 0.431 38.464 38.000 0.055 0.000 1.423 360 I HN 0.519 nan 8.210 nan 0.000 0.503 361 P HA -0.000 nan 4.420 nan 0.000 0.264 361 P C 0.337 177.711 177.300 0.122 0.000 1.193 361 P CA 0.079 63.248 63.100 0.114 0.000 0.763 361 P CB 0.498 32.292 31.700 0.157 0.000 0.810 362 E N 2.921 123.170 120.200 0.081 0.000 2.153 362 E HA -0.197 4.153 4.350 0.000 0.000 0.194 362 E C 1.409 178.057 176.600 0.081 0.000 0.988 362 E CA 0.986 57.432 56.400 0.076 0.000 0.811 362 E CB -0.068 29.664 29.700 0.055 0.000 0.746 362 E HN 0.611 nan 8.360 nan 0.000 0.466 363 E N 1.239 121.485 120.200 0.077 0.000 2.338 363 E HA -0.131 4.219 4.350 0.000 0.000 0.197 363 E C 2.032 178.683 176.600 0.085 0.000 1.007 363 E CA 0.607 57.048 56.400 0.068 0.000 0.849 363 E CB -0.279 29.454 29.700 0.054 0.000 0.774 363 E HN 0.340 nan 8.360 nan 0.000 0.506 364 L N 0.460 121.760 121.223 0.127 0.000 2.130 364 L HA 0.054 4.394 4.340 0.000 0.000 0.200 364 L C 0.692 177.662 176.870 0.167 0.000 1.075 364 L CA 0.497 55.430 54.840 0.156 0.000 0.768 364 L CB 0.350 42.562 42.059 0.255 0.000 0.933 364 L HN -0.120 nan 8.230 nan 0.000 0.451 365 V N 1.262 121.289 119.914 0.188 0.000 2.326 365 V HA 0.309 4.429 4.120 0.000 0.000 0.281 365 V C -2.325 173.833 176.094 0.108 0.000 1.015 365 V CA -1.758 60.635 62.300 0.154 0.000 0.823 365 V CB 0.822 32.745 31.823 0.167 0.000 1.009 365 V HN 0.015 nan 8.190 nan 0.000 0.436 366 P HA 0.127 nan 4.420 nan 0.000 0.271 366 P C -0.198 177.143 177.300 0.068 0.000 1.218 366 P CA 0.035 63.175 63.100 0.067 0.000 0.780 366 P CB 1.174 32.905 31.700 0.053 0.000 0.901 367 V N 3.997 123.947 119.914 0.059 0.000 2.439 367 V HA 0.040 4.160 4.120 0.000 0.000 0.271 367 V C 0.930 177.049 176.094 0.042 0.000 1.040 367 V CA 0.328 62.664 62.300 0.061 0.000 1.002 367 V CB -0.237 31.616 31.823 0.051 0.000 1.000 367 V HN 0.513 nan 8.190 nan 0.000 0.477 368 Q N 4.204 124.032 119.800 0.046 0.000 2.322 368 Q HA 0.357 4.697 4.340 0.000 0.000 0.256 368 Q C 0.070 176.036 176.000 -0.056 0.000 0.960 368 Q CA -0.698 55.109 55.803 0.007 0.000 0.934 368 Q CB 0.822 29.575 28.738 0.025 0.000 1.200 368 Q HN 0.759 nan 8.270 nan 0.000 0.435 369 R N 1.358 121.826 120.500 -0.052 0.000 2.486 369 R HA -0.011 4.329 4.340 0.000 0.000 0.303 369 R C -0.078 176.139 176.300 -0.138 0.000 0.958 369 R CA 0.005 56.057 56.100 -0.080 0.000 1.077 369 R CB 0.148 30.420 30.300 -0.047 0.000 0.921 369 R HN 0.379 nan 8.270 nan 0.000 0.406 370 V N 1.320 121.104 119.914 -0.216 0.000 3.368 370 V HA 0.377 4.497 4.120 0.000 0.000 0.255 370 V C 0.615 176.582 176.094 -0.211 0.000 1.466 370 V CA 0.936 63.056 62.300 -0.300 0.000 1.095 370 V CB 1.123 32.535 31.823 -0.685 0.000 0.899 370 V HN 1.019 nan 8.190 nan 0.000 0.440 371 G N -0.158 108.549 108.800 -0.156 0.000 2.623 371 G HA2 0.552 4.512 3.960 0.000 0.000 0.290 371 G HA3 0.552 4.512 3.960 0.000 0.000 0.290 371 G C -1.805 173.072 174.900 -0.038 0.000 1.437 371 G CA -0.547 44.502 45.100 -0.085 0.000 0.798 371 G HN 0.009 nan 8.290 nan 0.000 0.488 372 K N 0.077 120.471 120.400 -0.010 0.000 2.376 372 K HA 0.681 5.001 4.320 0.000 0.000 0.257 372 K C -0.576 176.047 176.600 0.039 0.000 0.939 372 K CA -0.761 55.538 56.287 0.020 0.000 0.809 372 K CB 1.781 34.288 32.500 0.013 0.000 1.121 372 K HN 0.604 nan 8.250 nan 0.000 0.425 373 M N 4.746 124.394 119.600 0.081 0.000 2.364 373 M HA 0.442 4.923 4.480 0.000 0.000 0.334 373 M C -1.735 174.643 176.300 0.129 0.000 1.107 373 M CA -0.696 54.658 55.300 0.089 0.000 0.988 373 M CB 1.707 34.358 32.600 0.087 0.000 1.673 373 M HN 0.338 nan 8.290 nan 0.000 0.441 374 V N 5.399 125.360 119.914 0.080 0.000 2.487 374 V HA 0.437 4.557 4.120 0.000 0.000 0.298 374 V C -0.824 175.275 176.094 0.009 0.000 1.028 374 V CA -0.849 61.496 62.300 0.076 0.000 0.860 374 V CB 1.612 33.466 31.823 0.052 0.000 0.991 374 V HN 0.722 nan 8.190 nan 0.000 0.427 375 L N 5.563 126.809 121.223 0.038 0.000 2.278 375 L HA 0.442 4.782 4.340 0.000 0.000 0.287 375 L C 0.833 177.529 176.870 -0.290 0.000 1.072 375 L CA 0.312 55.115 54.840 -0.060 0.000 0.819 375 L CB 0.752 42.836 42.059 0.043 0.000 1.176 375 L HN 0.891 nan 8.230 nan 0.000 0.435 376 N N 1.964 120.369 118.700 -0.491 0.000 2.160 376 N HA 0.130 4.870 4.740 0.000 0.000 0.226 376 N C 0.062 175.190 175.510 -0.638 0.000 1.256 376 N CA -0.302 52.104 53.050 -1.073 0.000 0.890 376 N CB 0.666 38.350 38.487 -1.338 0.000 1.116 376 N HN 0.459 nan 8.380 nan 0.000 0.517 377 R N 0.481 120.764 120.500 -0.362 0.000 2.518 377 R HA 0.283 4.623 4.340 0.000 0.000 0.287 377 R C -1.302 174.837 176.300 -0.269 0.000 1.135 377 R CA -0.530 55.404 56.100 -0.275 0.000 0.967 377 R CB 0.898 31.073 30.300 -0.209 0.000 1.212 377 R HN 0.038 nan 8.270 nan 0.000 0.422 378 N N 4.276 122.734 118.700 -0.402 0.000 2.453 378 N HA 0.153 4.893 4.740 0.000 0.000 0.253 378 N C -2.113 173.226 175.510 -0.284 0.000 1.252 378 N CA -0.728 51.992 53.050 -0.549 0.000 0.917 378 N CB 0.495 38.071 38.487 -1.519 0.000 1.117 378 N HN 0.415 nan 8.380 nan 0.000 0.442 379 P HA 0.045 nan 4.420 nan 0.000 0.271 379 P C 0.058 177.434 177.300 0.125 0.000 1.238 379 P CA -0.071 63.055 63.100 0.043 0.000 0.794 379 P CB 1.028 32.806 31.700 0.129 0.000 0.959 380 D N -0.967 119.505 120.400 0.119 0.000 2.262 380 D HA -0.008 4.632 4.640 0.000 0.000 0.212 380 D C 0.504 176.929 176.300 0.207 0.000 0.964 380 D CA 1.206 55.297 54.000 0.151 0.000 0.875 380 D CB 0.214 41.068 40.800 0.090 0.000 0.996 380 D HN 0.380 nan 8.370 nan 0.000 0.497 381 N N -0.099 118.713 118.700 0.186 0.000 2.461 381 N HA 0.004 4.744 4.740 0.000 0.000 0.284 381 N C 0.088 175.737 175.510 0.232 0.000 1.049 381 N CA -0.340 52.837 53.050 0.212 0.000 0.889 381 N CB 1.356 39.946 38.487 0.172 0.000 1.365 381 N HN -0.191 nan 8.380 nan 0.000 0.499 382 F N 4.308 124.357 119.950 0.166 0.000 2.025 382 F HA -0.204 4.323 4.527 0.000 0.000 0.297 382 F C 1.824 177.712 175.800 0.146 0.000 1.132 382 F CA 1.752 59.844 58.000 0.153 0.000 1.191 382 F CB -0.307 38.764 39.000 0.117 0.000 0.963 382 F HN 0.623 nan 8.300 nan 0.000 0.481 383 F N 0.845 120.954 119.950 0.265 0.000 2.065 383 F HA -0.226 4.301 4.527 0.000 0.000 0.298 383 F C 2.330 178.135 175.800 0.009 0.000 1.112 383 F CA 2.009 60.091 58.000 0.137 0.000 1.212 383 F CB -1.011 38.078 39.000 0.149 0.000 0.975 383 F HN 0.040 nan 8.300 nan 0.000 0.476 384 A N -0.577 122.332 122.820 0.148 0.000 1.940 384 A HA -0.210 4.110 4.320 0.000 0.000 0.219 384 A C 2.092 179.603 177.584 -0.122 0.000 1.176 384 A CA 2.219 54.269 52.037 0.022 0.000 0.631 384 A CB -0.672 18.399 19.000 0.118 0.000 0.814 384 A HN 0.628 nan 8.150 nan 0.000 0.446 385 E N -2.019 118.110 120.200 -0.118 0.000 2.256 385 E HA -0.023 4.327 4.350 0.000 0.000 0.198 385 E C 1.880 178.361 176.600 -0.197 0.000 0.908 385 E CA 0.167 56.491 56.400 -0.126 0.000 0.915 385 E CB -0.024 29.640 29.700 -0.061 0.000 0.890 385 E HN 0.532 nan 8.360 nan 0.000 0.484 386 N N 1.320 119.813 118.700 -0.345 0.000 2.187 386 N HA -0.154 4.586 4.740 0.000 0.000 0.190 386 N C 1.792 177.056 175.510 -0.410 0.000 1.052 386 N CA 1.315 54.079 53.050 -0.478 0.000 0.863 386 N CB -0.049 37.778 38.487 -1.100 0.000 1.041 386 N HN -0.095 nan 8.380 nan 0.000 0.447 387 E N 1.023 120.908 120.200 -0.524 0.000 2.086 387 E HA -0.202 4.148 4.350 0.000 0.000 0.205 387 E C 1.883 178.294 176.600 -0.315 0.000 1.027 387 E CA 1.817 58.018 56.400 -0.331 0.000 0.830 387 E CB -0.316 29.192 29.700 -0.319 0.000 0.751 387 E HN 0.491 nan 8.360 nan 0.000 0.456 388 Q N -0.371 119.174 119.800 -0.424 0.000 2.435 388 Q HA 0.168 4.508 4.340 0.000 0.000 0.207 388 Q C 0.275 176.175 176.000 -0.167 0.000 0.956 388 Q CA 0.265 55.882 55.803 -0.310 0.000 0.917 388 Q CB 0.059 28.592 28.738 -0.342 0.000 0.997 388 Q HN 0.291 nan 8.270 nan 0.000 0.497 389 A N 1.079 123.816 122.820 -0.138 0.000 2.561 389 A HA 0.314 4.634 4.320 0.000 0.000 0.234 389 A C -0.024 177.525 177.584 -0.059 0.000 1.055 389 A CA 0.644 52.613 52.037 -0.113 0.000 0.756 389 A CB 0.122 19.121 19.000 -0.001 0.000 0.986 389 A HN 0.295 nan 8.150 nan 0.000 0.505 390 A N 2.364 125.091 122.820 -0.156 0.000 2.363 390 A HA 0.651 4.971 4.320 0.000 0.000 0.296 390 A C -0.670 176.879 177.584 -0.057 0.000 1.237 390 A CA -0.448 51.579 52.037 -0.017 0.000 0.773 390 A CB 0.226 19.235 19.000 0.015 0.000 1.153 390 A HN 0.641 nan 8.150 nan 0.000 0.473 391 F N 1.152 121.145 119.950 0.071 0.000 2.404 391 F HA 0.590 5.117 4.527 0.000 0.000 0.339 391 F C 0.491 176.307 175.800 0.027 0.000 1.105 391 F CA -0.047 57.990 58.000 0.061 0.000 1.087 391 F CB 1.527 40.531 39.000 0.007 0.000 1.143 391 F HN 0.745 nan 8.300 nan 0.000 0.491 392 H N 3.796 122.808 119.070 -0.096 0.000 2.947 392 H HA 0.285 4.841 4.556 0.000 0.000 0.354 392 H C -2.291 172.743 175.328 -0.490 0.000 1.085 392 H CA -1.785 53.972 56.048 -0.484 0.000 1.253 392 H CB 2.652 32.066 29.762 -0.580 0.000 1.757 392 H HN 0.217 nan 8.280 nan 0.000 0.523 393 P HA 0.028 nan 4.420 nan 0.000 0.233 393 P C 0.955 178.183 177.300 -0.121 0.000 1.167 393 P CA 1.072 63.884 63.100 -0.480 0.000 0.770 393 P CB 0.215 31.565 31.700 -0.584 0.000 0.837 394 G N -1.202 107.570 108.800 -0.047 0.000 3.262 394 G HA2 -0.050 3.910 3.960 0.000 0.000 0.228 394 G HA3 -0.050 3.910 3.960 0.000 0.000 0.228 394 G C 0.058 175.232 174.900 0.456 0.000 1.197 394 G CA -0.129 45.192 45.100 0.369 0.000 0.819 394 G HN 0.419 nan 8.290 nan 0.000 0.531 395 H N 0.718 119.961 119.070 0.288 0.000 2.702 395 H HA 0.345 4.901 4.556 0.000 0.000 0.252 395 H C 0.622 175.999 175.328 0.082 0.000 1.493 395 H CA -0.804 55.322 56.048 0.130 0.000 1.273 395 H CB 0.381 30.200 29.762 0.096 0.000 1.537 395 H HN 0.354 nan 8.280 nan 0.000 0.547 396 I N -0.594 120.076 120.570 0.166 0.000 3.775 396 I HA 0.690 4.860 4.170 0.000 0.000 0.272 396 I C -0.202 175.940 176.117 0.042 0.000 1.292 396 I CA -1.351 59.989 61.300 0.068 0.000 1.050 396 I CB 1.556 39.541 38.000 -0.026 0.000 1.422 396 I HN 0.051 nan 8.210 nan 0.000 0.561 397 V N -3.497 116.478 119.914 0.102 0.000 3.087 397 V HA 0.550 4.670 4.120 0.000 0.000 0.306 397 V C -2.894 173.350 176.094 0.250 0.000 1.187 397 V CA -2.265 60.127 62.300 0.152 0.000 0.999 397 V CB 0.927 32.800 31.823 0.083 0.000 1.049 397 V HN 0.585 nan 8.190 nan 0.000 0.431 398 P HA 0.345 nan 4.420 nan 0.000 0.260 398 P C 0.978 178.277 177.300 -0.002 0.000 1.172 398 P CA 1.983 65.127 63.100 0.075 0.000 0.760 398 P CB 0.492 32.222 31.700 0.049 0.000 0.773 399 G N 1.966 110.717 108.800 -0.081 0.000 2.380 399 G HA2 -0.136 3.824 3.960 0.000 0.000 0.197 399 G HA3 -0.136 3.824 3.960 0.000 0.000 0.197 399 G C -0.335 174.517 174.900 -0.081 0.000 1.001 399 G CA -0.460 44.602 45.100 -0.064 0.000 0.668 399 G HN 0.450 nan 8.290 nan 0.000 0.483 400 L N 0.443 121.631 121.223 -0.059 0.000 2.323 400 L HA 0.928 5.268 4.340 0.000 0.000 0.265 400 L C -0.734 176.064 176.870 -0.121 0.000 1.012 400 L CA -1.041 53.741 54.840 -0.096 0.000 0.820 400 L CB 2.161 44.179 42.059 -0.068 0.000 1.334 400 L HN 0.094 nan 8.230 nan 0.000 0.427 401 D N -0.392 119.882 120.400 -0.211 0.000 2.648 401 D HA 0.406 5.046 4.640 0.000 0.000 0.244 401 D C -0.926 175.194 176.300 -0.299 0.000 1.244 401 D CA -0.427 53.377 54.000 -0.327 0.000 0.772 401 D CB 1.659 42.367 40.800 -0.153 0.000 1.379 401 D HN 0.132 nan 8.370 nan 0.000 0.428 402 F N 0.021 120.030 119.950 0.098 0.000 2.266 402 F HA 0.447 4.974 4.527 0.000 0.000 0.287 402 F C 1.728 177.555 175.800 0.045 0.000 1.255 402 F CA -0.074 57.960 58.000 0.057 0.000 1.201 402 F CB 0.406 39.449 39.000 0.072 0.000 1.450 402 F HN 0.260 nan 8.300 nan 0.000 0.510 403 T N -3.415 111.303 114.554 0.274 0.000 2.716 403 T HA 0.310 4.660 4.350 0.000 0.000 0.286 403 T C -0.014 174.780 174.700 0.156 0.000 1.052 403 T CA -0.976 61.224 62.100 0.167 0.000 1.024 403 T CB 1.183 70.107 68.868 0.094 0.000 1.349 403 T HN 0.334 nan 8.240 nan 0.000 0.525 404 N N 1.110 119.883 118.700 0.122 0.000 2.461 404 N HA 0.073 4.813 4.740 0.000 0.000 0.188 404 N C 0.093 175.658 175.510 0.091 0.000 1.134 404 N CA 0.137 53.245 53.050 0.097 0.000 0.878 404 N CB -0.525 38.014 38.487 0.087 0.000 0.972 404 N HN 0.719 nan 8.380 nan 0.000 0.456 405 D N 2.277 122.744 120.400 0.113 0.000 2.793 405 D HA -0.099 4.541 4.640 0.000 0.000 0.230 405 D C -1.401 174.953 176.300 0.090 0.000 1.139 405 D CA -0.784 53.300 54.000 0.139 0.000 0.838 405 D CB 1.083 41.948 40.800 0.109 0.000 1.149 405 D HN 0.178 nan 8.370 nan 0.000 0.526 406 P HA -0.104 nan 4.420 nan 0.000 0.233 406 P C 1.569 178.880 177.300 0.018 0.000 1.167 406 P CA 0.008 63.114 63.100 0.010 0.000 0.770 406 P CB 0.423 32.082 31.700 -0.068 0.000 0.837 407 L N 0.160 121.416 121.223 0.054 0.000 2.007 407 L HA -0.062 4.279 4.340 0.000 0.000 0.205 407 L C 2.431 179.316 176.870 0.024 0.000 1.073 407 L CA 1.431 56.295 54.840 0.040 0.000 0.744 407 L CB -1.796 40.295 42.059 0.054 0.000 0.898 407 L HN -0.156 nan 8.230 nan 0.000 0.435 408 L N -0.212 121.022 121.223 0.018 0.000 2.034 408 L HA -0.308 4.032 4.340 0.000 0.000 0.217 408 L C 2.506 179.341 176.870 -0.059 0.000 1.077 408 L CA 1.973 56.801 54.840 -0.020 0.000 0.769 408 L CB -1.061 40.994 42.059 -0.007 0.000 0.890 408 L HN 0.454 nan 8.230 nan 0.000 0.435 409 Q N -0.482 119.293 119.800 -0.043 0.000 2.096 409 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 409 Q C 2.108 178.090 176.000 -0.031 0.000 0.982 409 Q CA 1.793 57.556 55.803 -0.066 0.000 0.850 409 Q CB -0.735 27.984 28.738 -0.031 0.000 0.901 409 Q HN 0.732 nan 8.270 nan 0.000 0.422 410 G N 0.438 109.238 108.800 0.001 0.000 2.403 410 G HA2 -0.211 3.749 3.960 0.000 0.000 0.216 410 G HA3 -0.211 3.749 3.960 0.000 0.000 0.216 410 G C 1.551 176.517 174.900 0.110 0.000 1.154 410 G CA 0.267 45.391 45.100 0.039 0.000 0.784 410 G HN 0.216 nan 8.290 nan 0.000 0.538 411 R N -0.138 120.415 120.500 0.089 0.000 2.097 411 R HA -0.033 4.307 4.340 0.000 0.000 0.236 411 R C 2.585 179.020 176.300 0.226 0.000 1.135 411 R CA 1.335 57.549 56.100 0.190 0.000 0.934 411 R CB -0.621 29.782 30.300 0.172 0.000 0.846 411 R HN 0.307 nan 8.270 nan 0.000 0.431 412 L N -0.200 121.055 121.223 0.054 0.000 2.230 412 L HA -0.281 4.059 4.340 0.000 0.000 0.217 412 L C 2.280 179.309 176.870 0.265 0.000 1.090 412 L CA 1.483 56.367 54.840 0.073 0.000 0.771 412 L CB -0.480 41.472 42.059 -0.178 0.000 0.892 412 L HN 0.271 nan 8.230 nan 0.000 0.438 413 F N -0.329 119.681 119.950 0.101 0.000 2.262 413 F HA -0.114 4.413 4.527 0.000 0.000 0.292 413 F C 2.733 178.591 175.800 0.096 0.000 1.081 413 F CA 1.281 59.323 58.000 0.070 0.000 1.355 413 F CB -0.100 38.909 39.000 0.015 0.000 1.069 413 F HN -0.043 nan 8.300 nan 0.000 0.506 414 S N -0.444 115.350 115.700 0.157 0.000 2.345 414 S HA -0.198 4.272 4.470 0.000 0.000 0.219 414 S C 2.058 176.595 174.600 -0.104 0.000 1.031 414 S CA 1.286 59.456 58.200 -0.050 0.000 0.984 414 S CB -1.024 62.154 63.200 -0.037 0.000 0.874 414 S HN 0.501 nan 8.310 nan 0.000 0.451 415 Y N 1.739 122.123 120.300 0.140 0.000 2.298 415 Y HA -0.118 4.432 4.550 0.000 0.000 0.287 415 Y C 2.981 178.863 175.900 -0.029 0.000 1.164 415 Y CA 1.596 59.882 58.100 0.310 0.000 1.229 415 Y CB -1.020 38.048 38.460 1.012 0.000 0.977 415 Y HN 0.297 nan 8.280 nan 0.000 0.538 416 T N -0.715 113.736 114.554 -0.171 0.000 2.684 416 T HA -0.182 4.168 4.350 0.000 0.000 0.253 416 T C 1.579 176.109 174.700 -0.284 0.000 1.057 416 T CA 1.494 63.405 62.100 -0.316 0.000 1.162 416 T CB -0.515 68.147 68.868 -0.344 0.000 0.868 416 T HN 0.374 nan 8.240 nan 0.000 0.409 417 D N 0.108 120.278 120.400 -0.382 0.000 2.191 417 D HA -0.169 4.471 4.640 0.000 0.000 0.190 417 D C 2.127 178.289 176.300 -0.230 0.000 1.007 417 D CA 2.076 55.865 54.000 -0.353 0.000 0.865 417 D CB -0.475 39.981 40.800 -0.574 0.000 0.929 417 D HN 0.325 nan 8.370 nan 0.000 0.447 418 T N -1.355 113.063 114.554 -0.227 0.000 2.821 418 T HA -0.145 4.205 4.350 0.000 0.000 0.267 418 T C 1.694 176.266 174.700 -0.213 0.000 1.046 418 T CA 1.207 63.197 62.100 -0.184 0.000 1.139 418 T CB -0.201 68.560 68.868 -0.178 0.000 0.871 418 T HN 0.109 nan 8.240 nan 0.000 0.454 419 Q N 0.830 120.427 119.800 -0.337 0.000 2.197 419 Q HA -0.038 4.302 4.340 0.000 0.000 0.207 419 Q C 2.194 178.019 176.000 -0.292 0.000 0.984 419 Q CA 0.893 56.401 55.803 -0.491 0.000 0.869 419 Q CB -0.572 27.438 28.738 -1.214 0.000 0.906 419 Q HN 0.488 nan 8.270 nan 0.000 0.426 420 I N 0.424 120.883 120.570 -0.185 0.000 2.454 420 I HA -0.186 3.984 4.170 0.000 0.000 0.254 420 I C 2.138 178.235 176.117 -0.033 0.000 1.156 420 I CA 1.541 62.808 61.300 -0.055 0.000 1.433 420 I CB -1.271 36.716 38.000 -0.021 0.000 1.082 420 I HN 0.192 nan 8.210 nan 0.000 0.432 421 S N -0.013 115.653 115.700 -0.056 0.000 2.460 421 S HA -0.018 4.452 4.470 0.000 0.000 0.226 421 S C 2.143 176.724 174.600 -0.031 0.000 1.057 421 S CA -0.004 58.179 58.200 -0.028 0.000 0.948 421 S CB -0.294 62.891 63.200 -0.025 0.000 0.822 421 S HN 0.282 nan 8.310 nan 0.000 0.512 422 R N 0.958 121.420 120.500 -0.063 0.000 2.091 422 R HA 0.122 4.462 4.340 0.000 0.000 0.238 422 R C 1.497 177.768 176.300 -0.048 0.000 1.136 422 R CA 1.619 57.684 56.100 -0.058 0.000 0.959 422 R CB -0.240 30.006 30.300 -0.090 0.000 0.856 422 R HN 0.469 nan 8.270 nan 0.000 0.437 423 L N -1.436 119.747 121.223 -0.067 0.000 2.858 423 L HA 0.335 4.675 4.340 0.000 0.000 0.251 423 L C 0.750 177.631 176.870 0.019 0.000 1.149 423 L CA 0.338 55.159 54.840 -0.032 0.000 0.955 423 L CB 1.210 43.240 42.059 -0.049 0.000 1.289 423 L HN 0.581 nan 8.230 nan 0.000 0.542 424 G N 0.334 109.146 108.800 0.020 0.000 2.132 424 G HA2 -0.044 3.916 3.960 0.000 0.000 0.234 424 G HA3 -0.044 3.916 3.960 0.000 0.000 0.234 424 G C 0.392 175.337 174.900 0.074 0.000 0.989 424 G CA -0.016 45.111 45.100 0.044 0.000 0.676 424 G HN 0.762 nan 8.290 nan 0.000 0.522 425 G N -1.496 107.365 108.800 0.101 0.000 2.369 425 G HA2 0.579 4.539 3.960 0.000 0.000 0.293 425 G HA3 0.579 4.539 3.960 0.000 0.000 0.293 425 G C -2.337 172.709 174.900 0.243 0.000 1.301 425 G CA 0.317 45.498 45.100 0.135 0.000 0.913 425 G HN 0.508 nan 8.290 nan 0.000 0.540 426 P HA 0.177 nan 4.420 nan 0.000 0.255 426 P C 0.212 177.619 177.300 0.178 0.000 1.301 426 P CA 0.249 63.504 63.100 0.258 0.000 0.817 426 P CB 0.124 31.910 31.700 0.144 0.000 1.259 427 N N 0.272 119.071 118.700 0.164 0.000 2.380 427 N HA 0.102 4.842 4.740 0.000 0.000 0.255 427 N C 0.761 176.208 175.510 -0.106 0.000 1.158 427 N CA -0.283 52.783 53.050 0.027 0.000 0.878 427 N CB -0.506 37.994 38.487 0.021 0.000 1.138 427 N HN 0.241 nan 8.380 nan 0.000 0.509 428 F N -0.022 119.966 119.950 0.063 0.000 2.604 428 F HA 0.057 4.584 4.527 0.000 0.000 0.298 428 F C 2.036 177.800 175.800 -0.060 0.000 1.131 428 F CA 0.511 58.498 58.000 -0.021 0.000 1.457 428 F CB -0.458 38.540 39.000 -0.004 0.000 1.095 428 F HN 0.141 nan 8.300 nan 0.000 0.574 429 H N -0.130 118.583 119.070 -0.595 0.000 2.548 429 H HA 0.170 4.726 4.556 0.000 0.000 0.268 429 H C 1.073 176.221 175.328 -0.299 0.000 0.975 429 H CA 0.920 56.674 56.048 -0.491 0.000 1.195 429 H CB -0.602 28.757 29.762 -0.672 0.000 1.397 429 H HN 0.471 nan 8.280 nan 0.000 0.572 430 E N 1.188 120.931 120.200 -0.761 0.000 2.285 430 E HA 0.092 4.442 4.350 0.000 0.000 0.194 430 E C 0.493 176.974 176.600 -0.198 0.000 0.997 430 E CA -0.096 56.031 56.400 -0.454 0.000 0.845 430 E CB 0.327 29.784 29.700 -0.405 0.000 0.782 430 E HN 0.451 nan 8.360 nan 0.000 0.491 431 I N 2.712 123.190 120.570 -0.153 0.000 2.741 431 I HA -0.088 4.082 4.170 0.000 0.000 0.288 431 I C -1.556 174.507 176.117 -0.090 0.000 1.192 431 I CA -1.209 60.035 61.300 -0.092 0.000 1.426 431 I CB 0.190 38.149 38.000 -0.068 0.000 1.367 431 I HN -0.165 nan 8.210 nan 0.000 0.563 432 P HA -0.261 nan 4.420 nan 0.000 0.216 432 P C 1.746 179.000 177.300 -0.076 0.000 1.167 432 P CA 1.374 64.440 63.100 -0.058 0.000 0.914 432 P CB 0.137 31.815 31.700 -0.036 0.000 0.793 433 I N -1.034 119.486 120.570 -0.083 0.000 2.530 433 I HA -0.189 3.981 4.170 0.000 0.000 0.257 433 I C 1.226 177.264 176.117 -0.133 0.000 1.179 433 I CA 1.701 62.939 61.300 -0.103 0.000 1.440 433 I CB -0.657 37.276 38.000 -0.112 0.000 1.087 433 I HN -0.086 nan 8.210 nan 0.000 0.440 434 N N -0.052 118.574 118.700 -0.124 0.000 2.282 434 N HA 0.059 4.799 4.740 0.000 0.000 0.185 434 N C 0.653 176.065 175.510 -0.163 0.000 1.099 434 N CA 0.067 53.039 53.050 -0.130 0.000 0.878 434 N CB -0.028 38.433 38.487 -0.044 0.000 0.993 434 N HN 0.294 nan 8.380 nan 0.000 0.481 435 R N 2.138 122.540 120.500 -0.164 0.000 2.442 435 R HA 0.166 4.506 4.340 0.000 0.000 0.291 435 R C -2.270 173.908 176.300 -0.203 0.000 1.069 435 R CA -1.090 54.881 56.100 -0.215 0.000 1.022 435 R CB 0.367 30.590 30.300 -0.129 0.000 0.976 435 R HN -0.084 nan 8.270 nan 0.000 0.443 436 P HA 0.016 nan 4.420 nan 0.000 0.269 436 P C 0.101 177.371 177.300 -0.050 0.000 1.215 436 P CA -0.053 62.937 63.100 -0.184 0.000 0.780 436 P CB 0.860 32.414 31.700 -0.243 0.000 0.898 437 T N -3.087 111.455 114.554 -0.019 0.000 3.060 437 T HA 0.085 4.435 4.350 0.000 0.000 0.249 437 T C 0.898 175.624 174.700 0.044 0.000 1.079 437 T CA -0.124 61.986 62.100 0.016 0.000 1.013 437 T CB -1.049 67.817 68.868 -0.004 0.000 0.975 437 T HN 0.568 nan 8.240 nan 0.000 0.518 438 C N 0.959 120.292 119.300 0.055 0.000 2.478 438 C HA 0.793 5.253 4.460 0.000 0.000 0.379 438 C C -2.385 172.688 174.990 0.139 0.000 1.470 438 C CA -2.338 56.724 59.018 0.075 0.000 2.066 438 C CB -0.119 27.656 27.740 0.058 0.000 2.001 438 C HN 0.179 nan 8.230 nan 0.000 0.550 439 P HA 0.410 nan 4.420 nan 0.000 0.272 439 P C -1.315 176.093 177.300 0.179 0.000 1.223 439 P CA 0.353 63.538 63.100 0.143 0.000 0.784 439 P CB 0.032 31.850 31.700 0.197 0.000 0.923 440 Y N -1.224 118.949 120.300 -0.212 0.000 2.441 440 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 440 Y C -1.220 174.299 175.900 -0.635 0.000 1.061 440 Y CA -1.140 56.818 58.100 -0.237 0.000 1.032 440 Y CB 1.046 39.396 38.460 -0.182 0.000 1.266 440 Y HN 0.421 nan 8.280 nan 0.000 0.441 441 H N 2.149 121.189 119.070 -0.049 0.000 3.086 441 H HA 0.626 5.182 4.556 0.000 0.000 0.353 441 H C -1.176 174.080 175.328 -0.120 0.000 1.134 441 H CA -0.915 55.047 56.048 -0.142 0.000 1.248 441 H CB 1.827 31.488 29.762 -0.168 0.000 1.878 441 H HN 0.896 nan 8.280 nan 0.000 0.527 442 N N 0.151 118.792 118.700 -0.098 0.000 3.449 442 N HA 0.201 4.941 4.740 0.000 0.000 0.312 442 N C -1.325 174.004 175.510 -0.301 0.000 1.557 442 N CA -0.948 52.019 53.050 -0.139 0.000 0.864 442 N CB 0.635 39.147 38.487 0.041 0.000 1.799 442 N HN 0.280 nan 8.380 nan 0.000 0.554 443 F N -0.337 119.637 119.950 0.039 0.000 2.684 443 F HA 0.411 4.938 4.527 0.000 0.000 0.298 443 F C 0.390 176.216 175.800 0.044 0.000 1.120 443 F CA -0.341 57.682 58.000 0.039 0.000 1.332 443 F CB -0.104 38.918 39.000 0.037 0.000 0.986 443 F HN 0.171 nan 8.300 nan 0.000 0.524 444 Q N 1.278 121.164 119.800 0.144 0.000 2.293 444 Q HA 0.477 4.817 4.340 0.000 0.000 0.251 444 Q C 0.191 176.245 176.000 0.089 0.000 0.930 444 Q CA -0.335 55.532 55.803 0.106 0.000 0.893 444 Q CB 1.342 30.113 28.738 0.056 0.000 1.215 444 Q HN 0.133 nan 8.270 nan 0.000 0.425 445 R N 1.520 122.073 120.500 0.087 0.000 2.888 445 R HA 0.379 4.719 4.340 0.000 0.000 0.264 445 R C -0.523 175.816 176.300 0.065 0.000 1.045 445 R CA -0.681 55.464 56.100 0.074 0.000 0.962 445 R CB 0.941 31.288 30.300 0.080 0.000 1.210 445 R HN 0.710 nan 8.270 nan 0.000 0.479 446 D N -0.178 120.255 120.400 0.054 0.000 3.395 446 D HA -0.188 4.452 4.640 0.000 0.000 0.238 446 D C 0.299 176.634 176.300 0.058 0.000 1.741 446 D CA 2.127 56.156 54.000 0.048 0.000 1.135 446 D CB -0.990 39.838 40.800 0.046 0.000 0.767 446 D HN 0.904 nan 8.370 nan 0.000 0.934 447 G N -1.421 107.413 108.800 0.057 0.000 2.719 447 G HA2 0.215 4.175 3.960 0.000 0.000 0.686 447 G HA3 0.215 4.175 3.960 0.000 0.000 0.686 447 G C -0.188 174.755 174.900 0.072 0.000 1.201 447 G CA 0.002 45.144 45.100 0.069 0.000 0.768 447 G HN 0.811 nan 8.290 nan 0.000 0.629 448 M N 1.346 120.995 119.600 0.082 0.000 2.234 448 M HA 0.374 4.854 4.480 0.000 0.000 0.326 448 M C 1.159 177.549 176.300 0.148 0.000 1.077 448 M CA 1.460 56.819 55.300 0.098 0.000 1.052 448 M CB -0.380 32.283 32.600 0.105 0.000 1.607 448 M HN 1.599 nan 8.290 nan 0.000 0.445 449 H N 0.721 119.807 119.070 0.026 0.000 2.527 449 H HA -0.191 4.365 4.556 0.000 0.000 0.321 449 H C -0.803 174.525 175.328 -0.000 0.000 1.092 449 H CA 0.844 56.901 56.048 0.016 0.000 1.118 449 H CB -0.654 29.120 29.762 0.021 0.000 1.536 449 H HN 0.575 nan 8.280 nan 0.000 0.407 450 R N 1.683 122.186 120.500 0.007 0.000 2.248 450 R HA 0.115 4.455 4.340 0.000 0.000 0.328 450 R C 0.862 177.144 176.300 -0.031 0.000 1.067 450 R CA -0.178 55.926 56.100 0.007 0.000 0.924 450 R CB 0.298 30.603 30.300 0.008 0.000 1.013 450 R HN 0.361 nan 8.270 nan 0.000 0.454 451 M N 2.551 122.147 119.600 -0.007 0.000 2.257 451 M HA 0.219 4.699 4.480 0.000 0.000 0.260 451 M C 0.993 177.278 176.300 -0.024 0.000 1.102 451 M CA 1.087 56.378 55.300 -0.015 0.000 1.169 451 M CB -1.121 31.485 32.600 0.009 0.000 1.323 451 M HN 0.728 nan 8.290 nan 0.000 0.447 452 G N 2.545 111.331 108.800 -0.023 0.000 2.178 452 G HA2 0.186 4.146 3.960 0.000 0.000 0.244 452 G HA3 0.186 4.146 3.960 0.000 0.000 0.244 452 G C -0.239 174.645 174.900 -0.026 0.000 1.213 452 G CA -0.126 44.955 45.100 -0.031 0.000 0.912 452 G HN 0.352 nan 8.290 nan 0.000 0.474 453 I N 2.542 123.093 120.570 -0.032 0.000 2.304 453 I HA 0.114 4.284 4.170 0.000 0.000 0.291 453 I C -0.399 175.703 176.117 -0.026 0.000 1.018 453 I CA -0.424 60.861 61.300 -0.024 0.000 1.260 453 I CB 1.273 39.259 38.000 -0.024 0.000 1.390 453 I HN 0.402 nan 8.210 nan 0.000 0.475 454 D N 3.598 123.988 120.400 -0.016 0.000 2.249 454 D HA 0.185 4.825 4.640 0.000 0.000 0.246 454 D C 0.996 177.290 176.300 -0.011 0.000 1.114 454 D CA -0.080 53.908 54.000 -0.019 0.000 0.854 454 D CB 1.381 42.175 40.800 -0.010 0.000 1.132 454 D HN 0.588 nan 8.370 nan 0.000 0.461 455 T N -0.799 113.744 114.554 -0.019 0.000 3.023 455 T HA 0.043 4.393 4.350 0.000 0.000 0.253 455 T C 0.808 175.502 174.700 -0.010 0.000 1.038 455 T CA -0.525 61.566 62.100 -0.014 0.000 0.962 455 T CB -0.019 68.835 68.868 -0.023 0.000 1.018 455 T HN 0.128 nan 8.240 nan 0.000 0.521 456 N N 3.409 122.099 118.700 -0.017 0.000 2.447 456 N HA 0.134 4.874 4.740 0.000 0.000 0.263 456 N C -1.635 173.891 175.510 0.026 0.000 1.226 456 N CA -1.789 51.255 53.050 -0.011 0.000 0.906 456 N CB 1.393 39.852 38.487 -0.046 0.000 1.060 456 N HN 0.024 nan 8.380 nan 0.000 0.468 457 P HA -0.024 nan 4.420 nan 0.000 0.221 457 P C -0.627 176.729 177.300 0.092 0.000 1.145 457 P CA 0.944 64.079 63.100 0.059 0.000 0.795 457 P CB 0.204 31.936 31.700 0.053 0.000 0.775 458 A N 0.536 123.397 122.820 0.068 0.000 2.330 458 A HA 0.469 4.789 4.320 0.000 0.000 0.327 458 A C 0.340 178.050 177.584 0.211 0.000 1.155 458 A CA -0.689 51.368 52.037 0.033 0.000 0.803 458 A CB 0.247 19.086 19.000 -0.268 0.000 1.208 458 A HN 0.241 nan 8.150 nan 0.000 0.477 459 N N 0.047 118.943 118.700 0.326 0.000 2.291 459 N HA 0.369 5.109 4.740 0.000 0.000 0.244 459 N C -0.669 175.098 175.510 0.429 0.000 1.216 459 N CA -0.382 52.925 53.050 0.430 0.000 0.879 459 N CB 0.295 38.954 38.487 0.287 0.000 1.167 459 N HN 0.696 nan 8.380 nan 0.000 0.515 460 Y N -0.986 119.344 120.300 0.050 0.000 2.655 460 Y HA 0.768 5.319 4.550 0.000 0.000 0.336 460 Y C -1.402 173.978 175.900 -0.867 0.000 1.154 460 Y CA -1.375 56.519 58.100 -0.344 0.000 1.055 460 Y CB 1.154 39.525 38.460 -0.148 0.000 1.295 460 Y HN 0.063 nan 8.280 nan 0.000 0.465 461 E N -0.037 119.774 120.200 -0.647 0.000 2.378 461 E HA 0.570 4.920 4.350 0.000 0.000 0.283 461 E C -3.344 173.131 176.600 -0.208 0.000 0.979 461 E CA -1.694 54.362 56.400 -0.575 0.000 0.795 461 E CB 1.213 30.365 29.700 -0.912 0.000 1.221 461 E HN 0.540 nan 8.360 nan 0.000 0.428 462 P HA 0.399 nan 4.420 nan 0.000 0.274 462 P C -1.195 176.075 177.300 -0.050 0.000 1.231 462 P CA -0.426 62.606 63.100 -0.113 0.000 0.790 462 P CB 0.417 32.082 31.700 -0.057 0.000 0.951 463 N N -2.014 116.600 118.700 -0.143 0.000 2.277 463 N HA 0.345 5.085 4.740 0.000 0.000 0.286 463 N C 0.177 175.661 175.510 -0.044 0.000 1.140 463 N CA -0.667 52.299 53.050 -0.140 0.000 0.799 463 N CB 1.421 39.497 38.487 -0.685 0.000 1.596 463 N HN 0.162 nan 8.380 nan 0.000 0.473 464 S N 1.547 117.269 115.700 0.037 0.000 2.483 464 S HA -0.029 4.441 4.470 0.000 0.000 0.221 464 S C 1.682 176.308 174.600 0.044 0.000 1.030 464 S CA 0.175 58.396 58.200 0.035 0.000 0.925 464 S CB -0.815 62.413 63.200 0.047 0.000 0.795 464 S HN 0.718 nan 8.310 nan 0.000 0.511 465 I N -0.269 120.336 120.570 0.057 0.000 2.700 465 I HA 0.084 4.254 4.170 0.000 0.000 0.261 465 I C 1.211 177.359 176.117 0.052 0.000 1.219 465 I CA 1.606 62.944 61.300 0.064 0.000 1.463 465 I CB -0.491 37.567 38.000 0.097 0.000 1.092 465 I HN 0.251 nan 8.210 nan 0.000 0.452 466 N N 0.704 119.431 118.700 0.045 0.000 2.451 466 N HA 0.097 4.837 4.740 0.000 0.000 0.271 466 N C -0.374 175.240 175.510 0.175 0.000 1.410 466 N CA -0.127 52.978 53.050 0.092 0.000 0.884 466 N CB 0.088 38.625 38.487 0.083 0.000 1.332 466 N HN 0.176 nan 8.380 nan 0.000 0.498 467 D N -0.170 120.305 120.400 0.125 0.000 3.059 467 D HA -0.250 4.390 4.640 0.000 0.000 0.220 467 D C -0.182 176.120 176.300 0.003 0.000 1.169 467 D CA 1.218 55.299 54.000 0.135 0.000 0.902 467 D CB -1.250 39.745 40.800 0.325 0.000 1.116 467 D HN 0.538 nan 8.370 nan 0.000 0.417 468 N N -2.191 116.503 118.700 -0.009 0.000 2.829 468 N HA -0.213 4.527 4.740 0.000 0.000 0.250 468 N C -1.117 174.337 175.510 -0.093 0.000 1.090 468 N CA 1.257 54.248 53.050 -0.099 0.000 0.781 468 N CB -1.074 37.296 38.487 -0.195 0.000 1.124 468 N HN 0.533 nan 8.380 nan 0.000 0.559 469 W N 0.615 121.955 121.300 0.067 0.000 2.512 469 W HA 0.511 5.171 4.660 0.000 0.000 0.335 469 W C -1.860 174.666 176.519 0.012 0.000 1.088 469 W CA -1.758 55.609 57.345 0.036 0.000 1.236 469 W CB 0.788 30.222 29.460 -0.043 0.000 1.307 469 W HN -0.062 nan 8.180 nan 0.000 0.567 470 P HA 0.144 nan 4.420 nan 0.000 0.275 470 P C -0.387 177.038 177.300 0.208 0.000 1.227 470 P CA -0.163 63.074 63.100 0.228 0.000 0.781 470 P CB 0.693 32.404 31.700 0.019 0.000 0.906 471 R N 1.896 122.428 120.500 0.054 0.000 2.536 471 R HA 0.262 4.602 4.340 0.000 0.000 0.279 471 R C 0.719 176.997 176.300 -0.036 0.000 1.001 471 R CA -0.695 55.293 56.100 -0.186 0.000 1.027 471 R CB 0.943 30.839 30.300 -0.674 0.000 1.096 471 R HN 0.561 nan 8.270 nan 0.000 0.502 472 E N 1.000 121.177 120.200 -0.039 0.000 2.409 472 E HA 0.127 4.478 4.350 0.000 0.000 0.257 472 E C -0.541 176.056 176.600 -0.006 0.000 1.150 472 E CA 0.024 56.428 56.400 0.006 0.000 0.942 472 E CB 0.414 30.114 29.700 -0.000 0.000 0.979 472 E HN 0.316 nan 8.360 nan 0.000 0.447 473 T N 2.352 116.922 114.554 0.026 0.000 2.881 473 T HA 0.318 4.668 4.350 0.000 0.000 0.291 473 T C -2.480 172.237 174.700 0.028 0.000 0.990 473 T CA -1.362 60.755 62.100 0.029 0.000 0.976 473 T CB 1.560 70.461 68.868 0.055 0.000 0.970 473 T HN 0.370 nan 8.240 nan 0.000 0.438 474 P HA 0.299 nan 4.420 nan 0.000 0.271 474 P C -2.636 174.670 177.300 0.011 0.000 1.218 474 P CA -1.493 61.613 63.100 0.009 0.000 0.780 474 P CB -0.334 31.367 31.700 0.000 0.000 0.901 475 P HA 0.320 nan 4.420 nan 0.000 0.272 475 P C 0.038 177.330 177.300 -0.012 0.000 1.223 475 P CA 0.367 63.459 63.100 -0.013 0.000 0.784 475 P CB 0.686 32.362 31.700 -0.039 0.000 0.923 476 G N 1.372 110.164 108.800 -0.015 0.000 2.550 476 G HA2 0.415 4.375 3.960 0.000 0.000 0.293 476 G HA3 0.415 4.375 3.960 0.000 0.000 0.293 476 G C -2.150 172.744 174.900 -0.010 0.000 1.402 476 G CA -0.731 44.364 45.100 -0.008 0.000 0.784 476 G HN 0.237 nan 8.290 nan 0.000 0.482 477 P HA 0.009 nan 4.420 nan 0.000 0.216 477 P C 0.278 177.579 177.300 0.001 0.000 1.150 477 P CA 1.269 64.368 63.100 -0.003 0.000 0.837 477 P CB 0.354 32.054 31.700 0.001 0.000 0.786 478 K N -1.617 118.788 120.400 0.007 0.000 2.543 478 K HA 0.391 4.711 4.320 0.000 0.000 0.255 478 K C -0.440 176.172 176.600 0.020 0.000 0.934 478 K CA -0.718 55.577 56.287 0.013 0.000 0.810 478 K CB 1.205 33.713 32.500 0.014 0.000 1.315 478 K HN -0.404 nan 8.250 nan 0.000 0.433 479 R N 0.056 120.572 120.500 0.027 0.000 3.878 479 R HA -0.123 4.217 4.340 0.000 0.000 0.330 479 R C -0.177 176.147 176.300 0.040 0.000 1.186 479 R CA 1.094 57.216 56.100 0.036 0.000 0.885 479 R CB -2.332 27.988 30.300 0.034 0.000 1.377 479 R HN 0.855 nan 8.270 nan 0.000 0.523 480 G N -1.340 107.479 108.800 0.033 0.000 2.547 480 G HA2 0.576 4.536 3.960 0.000 0.000 0.291 480 G HA3 0.576 4.536 3.960 0.000 0.000 0.291 480 G C 0.455 175.385 174.900 0.050 0.000 1.211 480 G CA -0.086 45.032 45.100 0.030 0.000 0.950 480 G HN 0.319 nan 8.290 nan 0.000 0.504 481 G N -1.494 107.337 108.800 0.051 0.000 2.599 481 G HA2 0.422 4.382 3.960 0.000 0.000 0.264 481 G HA3 0.422 4.382 3.960 0.000 0.000 0.264 481 G C -0.903 174.058 174.900 0.101 0.000 1.200 481 G CA -0.612 44.540 45.100 0.087 0.000 0.896 481 G HN 0.457 nan 8.290 nan 0.000 0.536 482 F N 0.713 120.673 119.950 0.017 0.000 2.411 482 F HA 0.469 4.997 4.527 0.000 0.000 0.350 482 F C 0.433 176.243 175.800 0.017 0.000 1.114 482 F CA -0.719 57.288 58.000 0.011 0.000 1.135 482 F CB 1.066 40.072 39.000 0.010 0.000 1.120 482 F HN 0.582 nan 8.300 nan 0.000 0.495 483 E N 3.764 123.760 120.200 -0.341 0.000 2.275 483 E HA 0.415 4.765 4.350 0.000 0.000 0.270 483 E C -1.276 175.121 176.600 -0.337 0.000 0.882 483 E CA -1.010 55.309 56.400 -0.135 0.000 0.758 483 E CB 1.548 31.210 29.700 -0.064 0.000 1.195 483 E HN 0.425 nan 8.360 nan 0.000 0.419 484 S N 2.118 117.814 115.700 -0.007 0.000 2.568 484 S HA -0.021 4.449 4.470 0.000 0.000 0.282 484 S C -0.608 174.010 174.600 0.030 0.000 1.338 484 S CA -0.469 57.770 58.200 0.065 0.000 1.045 484 S CB 0.026 63.356 63.200 0.216 0.000 0.873 484 S HN 0.527 nan 8.310 nan 0.000 0.516 485 Y N 2.871 123.127 120.300 -0.073 0.000 2.544 485 Y HA 0.008 4.558 4.550 0.000 0.000 0.330 485 Y C 1.174 177.072 175.900 -0.005 0.000 1.136 485 Y CA -0.189 57.880 58.100 -0.053 0.000 1.417 485 Y CB 0.212 38.643 38.460 -0.049 0.000 1.229 485 Y HN 0.572 nan 8.280 nan 0.000 0.532 486 Q N 4.995 124.469 119.800 -0.544 0.000 2.516 486 Q HA -0.053 4.287 4.340 0.000 0.000 0.245 486 Q C -0.019 175.713 176.000 -0.446 0.000 0.958 486 Q CA 0.088 55.660 55.803 -0.384 0.000 0.959 486 Q CB -0.579 27.998 28.738 -0.270 0.000 1.403 486 Q HN 0.706 nan 8.270 nan 0.000 0.405 487 E N 1.958 121.938 120.200 -0.366 0.000 2.608 487 E HA -0.090 4.260 4.350 0.000 0.000 0.259 487 E C -0.307 176.264 176.600 -0.048 0.000 0.951 487 E CA -0.066 56.270 56.400 -0.106 0.000 0.945 487 E CB 0.550 30.335 29.700 0.142 0.000 0.916 487 E HN 0.196 nan 8.360 nan 0.000 0.477 488 R N 3.094 123.583 120.500 -0.018 0.000 2.442 488 R HA 0.188 4.528 4.340 0.000 0.000 0.291 488 R C -1.198 175.125 176.300 0.037 0.000 1.069 488 R CA -0.242 55.861 56.100 0.005 0.000 1.022 488 R CB 0.794 31.102 30.300 0.012 0.000 0.976 488 R HN 0.291 nan 8.270 nan 0.000 0.443 489 V N 4.549 124.481 119.914 0.030 0.000 2.495 489 V HA 0.385 4.505 4.120 0.000 0.000 0.298 489 V C -0.586 175.526 176.094 0.030 0.000 1.031 489 V CA -0.517 61.806 62.300 0.039 0.000 0.871 489 V CB 1.784 33.629 31.823 0.037 0.000 0.988 489 V HN 0.852 nan 8.190 nan 0.000 0.432 490 E N 2.295 122.515 120.200 0.034 0.000 2.291 490 E HA 0.713 5.063 4.350 0.000 0.000 0.276 490 E C -0.242 176.372 176.600 0.022 0.000 0.896 490 E CA -0.319 56.095 56.400 0.024 0.000 0.774 490 E CB 2.321 32.035 29.700 0.022 0.000 1.227 490 E HN 1.008 nan 8.360 nan 0.000 0.413 491 G N 2.246 111.055 108.800 0.015 0.000 2.336 491 G HA2 0.089 4.049 3.960 0.000 0.000 0.300 491 G HA3 0.089 4.049 3.960 0.000 0.000 0.300 491 G C -1.617 173.286 174.900 0.005 0.000 1.375 491 G CA -1.038 44.068 45.100 0.011 0.000 0.885 491 G HN 0.334 nan 8.290 nan 0.000 0.599 492 N N 0.254 118.955 118.700 0.001 0.000 2.492 492 N HA 0.440 5.180 4.740 0.000 0.000 0.289 492 N C -0.137 175.369 175.510 -0.005 0.000 1.133 492 N CA -0.497 52.552 53.050 -0.002 0.000 0.961 492 N CB 1.268 39.753 38.487 -0.004 0.000 1.186 492 N HN 0.504 nan 8.380 nan 0.000 0.493 493 K N 0.737 121.133 120.400 -0.006 0.000 2.419 493 K HA 0.218 4.538 4.320 0.000 0.000 0.282 493 K C -0.610 175.981 176.600 -0.015 0.000 1.056 493 K CA 0.010 56.291 56.287 -0.010 0.000 1.035 493 K CB -0.086 32.409 32.500 -0.010 0.000 0.921 493 K HN 0.409 nan 8.250 nan 0.000 0.472 494 V N 0.383 120.285 119.914 -0.020 0.000 2.852 494 V HA 0.322 4.442 4.120 0.000 0.000 0.300 494 V C -0.792 175.282 176.094 -0.034 0.000 1.205 494 V CA -1.242 61.044 62.300 -0.024 0.000 0.940 494 V CB 1.779 33.589 31.823 -0.022 0.000 1.047 494 V HN 0.676 nan 8.190 nan 0.000 0.429 495 R N 3.194 123.674 120.500 -0.034 0.000 2.608 495 R HA 0.551 4.891 4.340 0.000 0.000 0.277 495 R C -0.266 176.008 176.300 -0.042 0.000 1.341 495 R CA -0.031 56.044 56.100 -0.041 0.000 1.199 495 R CB 0.518 30.795 30.300 -0.037 0.000 1.156 495 R HN 0.921 nan 8.270 nan 0.000 0.558 496 E N 2.069 122.236 120.200 -0.055 0.000 2.335 496 E HA 0.189 4.539 4.350 0.000 0.000 0.280 496 E C -1.335 175.214 176.600 -0.086 0.000 0.918 496 E CA -0.986 55.383 56.400 -0.053 0.000 0.765 496 E CB 1.734 31.412 29.700 -0.038 0.000 1.218 496 E HN 0.164 nan 8.360 nan 0.000 0.425 497 R N 1.794 122.246 120.500 -0.079 0.000 2.340 497 R HA 0.197 4.537 4.340 0.000 0.000 0.300 497 R C -0.511 175.713 176.300 -0.128 0.000 1.069 497 R CA 0.035 56.056 56.100 -0.132 0.000 0.984 497 R CB 1.161 31.425 30.300 -0.060 0.000 1.003 497 R HN 0.393 nan 8.270 nan 0.000 0.459 498 S N 6.050 121.590 115.700 -0.267 0.000 2.525 498 S HA 0.089 4.559 4.470 0.000 0.000 0.285 498 S C -1.342 173.298 174.600 0.066 0.000 1.283 498 S CA -1.157 56.974 58.200 -0.114 0.000 1.072 498 S CB 0.639 63.749 63.200 -0.150 0.000 0.867 498 S HN 0.630 nan 8.310 nan 0.000 0.492 499 P HA -0.086 nan 4.420 nan 0.000 0.226 499 P C 1.172 178.561 177.300 0.148 0.000 1.146 499 P CA 0.907 64.065 63.100 0.096 0.000 0.773 499 P CB -0.309 31.425 31.700 0.057 0.000 0.772 500 S N -1.572 114.268 115.700 0.233 0.000 2.481 500 S HA -0.053 4.417 4.470 0.000 0.000 0.231 500 S C 1.465 176.219 174.600 0.258 0.000 0.996 500 S CA 0.503 58.848 58.200 0.242 0.000 0.942 500 S CB -1.223 62.147 63.200 0.284 0.000 0.768 500 S HN -0.019 nan 8.310 nan 0.000 0.520 501 F N 2.369 122.344 119.950 0.041 0.000 2.811 501 F HA 0.364 4.891 4.527 0.000 0.000 0.301 501 F C 2.263 178.091 175.800 0.046 0.000 1.151 501 F CA -0.532 57.498 58.000 0.050 0.000 1.412 501 F CB -0.710 38.331 39.000 0.068 0.000 1.113 501 F HN 0.358 nan 8.300 nan 0.000 0.579 502 G N -1.009 107.863 108.800 0.120 0.000 2.848 502 G HA2 -0.115 3.845 3.960 0.000 0.000 0.208 502 G HA3 -0.115 3.845 3.960 0.000 0.000 0.208 502 G C 0.656 175.158 174.900 -0.663 0.000 1.152 502 G CA 0.076 45.091 45.100 -0.142 0.000 0.789 502 G HN 0.075 nan 8.290 nan 0.000 0.531 503 E N 0.286 120.233 120.200 -0.420 0.000 2.089 503 E HA 0.248 4.598 4.350 0.000 0.000 0.284 503 E C -0.092 176.272 176.600 -0.393 0.000 1.023 503 E CA -0.644 55.483 56.400 -0.455 0.000 0.819 503 E CB 0.772 30.373 29.700 -0.164 0.000 1.076 503 E HN 0.349 nan 8.360 nan 0.000 0.396 504 Y N 3.143 123.277 120.300 -0.277 0.000 2.503 504 Y HA 0.022 4.572 4.550 0.000 0.000 0.277 504 Y C 1.247 176.909 175.900 -0.396 0.000 1.102 504 Y CA 0.185 58.005 58.100 -0.466 0.000 1.261 504 Y CB -0.209 37.791 38.460 -0.767 0.000 1.096 504 Y HN 0.509 nan 8.280 nan 0.000 0.546 505 Y N -0.526 119.868 120.300 0.156 0.000 2.479 505 Y HA 0.011 4.561 4.550 0.000 0.000 0.283 505 Y C 2.524 178.516 175.900 0.153 0.000 1.109 505 Y CA 0.551 58.741 58.100 0.151 0.000 1.239 505 Y CB -0.594 37.942 38.460 0.127 0.000 1.108 505 Y HN 0.065 nan 8.280 nan 0.000 0.548 506 S N -0.947 114.922 115.700 0.282 0.000 2.447 506 S HA -0.182 4.288 4.470 0.000 0.000 0.233 506 S C 1.407 176.184 174.600 0.295 0.000 1.006 506 S CA 1.349 59.706 58.200 0.261 0.000 0.957 506 S CB -0.513 62.827 63.200 0.234 0.000 0.773 506 S HN 0.409 nan 8.310 nan 0.000 0.507 507 H N 2.872 122.001 119.070 0.098 0.000 2.307 507 H HA 0.173 4.729 4.556 0.000 0.000 0.303 507 H C -0.619 174.791 175.328 0.136 0.000 1.073 507 H CA 1.157 57.243 56.048 0.063 0.000 1.338 507 H CB -1.682 28.053 29.762 -0.046 0.000 1.389 507 H HN 0.313 nan 8.280 nan 0.000 0.503 508 P HA -0.229 nan 4.420 nan 0.000 0.217 508 P C 1.451 178.968 177.300 0.361 0.000 1.158 508 P CA 2.174 65.451 63.100 0.295 0.000 0.887 508 P CB 0.020 31.884 31.700 0.273 0.000 0.792 509 R N -0.260 120.412 120.500 0.287 0.000 2.075 509 R HA -0.126 4.214 4.340 0.000 0.000 0.232 509 R C 2.167 178.628 176.300 0.268 0.000 1.126 509 R CA 1.288 57.543 56.100 0.257 0.000 0.963 509 R CB -1.306 29.108 30.300 0.190 0.000 0.858 509 R HN 0.085 nan 8.270 nan 0.000 0.435 510 L N 0.386 121.733 121.223 0.206 0.000 2.046 510 L HA -0.070 4.270 4.340 0.000 0.000 0.208 510 L C 1.963 178.949 176.870 0.193 0.000 1.077 510 L CA 1.763 56.689 54.840 0.143 0.000 0.747 510 L CB -0.879 41.197 42.059 0.029 0.000 0.896 510 L HN 0.315 nan 8.230 nan 0.000 0.432 511 F N -0.397 119.598 119.950 0.076 0.000 2.025 511 F HA -0.320 4.207 4.527 0.000 0.000 0.297 511 F C 2.400 178.280 175.800 0.133 0.000 1.132 511 F CA 2.317 60.367 58.000 0.084 0.000 1.191 511 F CB -0.694 38.373 39.000 0.111 0.000 0.963 511 F HN 0.409 nan 8.300 nan 0.000 0.481 512 W N 1.738 123.015 121.300 -0.037 0.000 2.302 512 W HA -0.291 4.369 4.660 0.000 0.000 0.320 512 W C 1.990 178.417 176.519 -0.154 0.000 1.241 512 W CA 1.949 59.195 57.345 -0.165 0.000 1.264 512 W CB -1.080 28.393 29.460 0.021 0.000 1.154 512 W HN 0.160 nan 8.180 nan 0.000 0.483 513 L N 1.728 123.053 121.223 0.170 0.000 2.351 513 L HA -0.229 4.111 4.340 0.000 0.000 0.220 513 L C 2.159 178.947 176.870 -0.136 0.000 1.127 513 L CA 1.857 56.727 54.840 0.050 0.000 0.786 513 L CB -0.605 41.540 42.059 0.143 0.000 0.914 513 L HN 0.102 nan 8.230 nan 0.000 0.443 514 S N -3.054 112.528 115.700 -0.197 0.000 2.578 514 S HA 0.169 4.639 4.470 0.000 0.000 0.231 514 S C 0.543 174.964 174.600 -0.299 0.000 0.994 514 S CA -0.637 57.449 58.200 -0.190 0.000 0.956 514 S CB 0.298 63.436 63.200 -0.103 0.000 0.870 514 S HN 0.163 nan 8.310 nan 0.000 0.494 515 Q N 3.262 122.782 119.800 -0.467 0.000 2.259 515 Q HA 0.320 4.660 4.340 0.000 0.000 0.249 515 Q C 0.328 176.049 176.000 -0.464 0.000 0.914 515 Q CA -0.003 55.490 55.803 -0.517 0.000 0.904 515 Q CB 1.129 29.451 28.738 -0.692 0.000 1.213 515 Q HN 0.552 nan 8.270 nan 0.000 0.428 516 T N -0.755 113.549 114.554 -0.416 0.000 2.903 516 T HA 0.084 4.434 4.350 0.000 0.000 0.314 516 T C -1.695 172.770 174.700 -0.392 0.000 1.078 516 T CA -1.195 60.677 62.100 -0.381 0.000 1.114 516 T CB 0.291 68.896 68.868 -0.439 0.000 0.987 516 T HN 0.263 nan 8.240 nan 0.000 0.548 517 P HA -0.111 nan 4.420 nan 0.000 0.217 517 P C 1.307 178.513 177.300 -0.156 0.000 1.151 517 P CA 1.223 64.207 63.100 -0.193 0.000 0.849 517 P CB -0.209 31.441 31.700 -0.083 0.000 0.787 518 F N 0.191 120.008 119.950 -0.222 0.000 2.259 518 F HA 0.017 4.544 4.527 0.000 0.000 0.298 518 F C 1.839 177.366 175.800 -0.455 0.000 1.088 518 F CA 0.853 58.672 58.000 -0.302 0.000 1.358 518 F CB -0.915 37.945 39.000 -0.233 0.000 1.040 518 F HN -0.143 nan 8.300 nan 0.000 0.505 519 E N 0.591 120.458 120.200 -0.555 0.000 2.110 519 E HA -0.213 4.137 4.350 0.000 0.000 0.193 519 E C 2.217 178.661 176.600 -0.260 0.000 0.988 519 E CA 1.579 57.767 56.400 -0.352 0.000 0.804 519 E CB -0.169 29.302 29.700 -0.382 0.000 0.745 519 E HN 0.647 nan 8.360 nan 0.000 0.458 520 Q N 0.041 119.604 119.800 -0.396 0.000 2.079 520 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 520 Q C 2.223 178.184 176.000 -0.064 0.000 0.974 520 Q CA 0.860 56.385 55.803 -0.464 0.000 0.840 520 Q CB -0.131 28.081 28.738 -0.877 0.000 0.898 520 Q HN -0.016 nan 8.270 nan 0.000 0.430 521 R N 0.874 121.329 120.500 -0.075 0.000 2.091 521 R HA -0.152 4.188 4.340 0.000 0.000 0.238 521 R C 1.608 177.993 176.300 0.142 0.000 1.136 521 R CA 1.861 57.983 56.100 0.036 0.000 0.959 521 R CB -0.716 29.562 30.300 -0.036 0.000 0.856 521 R HN 0.518 nan 8.270 nan 0.000 0.437 522 H N -1.015 118.128 119.070 0.122 0.000 2.387 522 H HA -0.035 4.521 4.556 0.000 0.000 0.299 522 H C 2.027 177.446 175.328 0.151 0.000 1.090 522 H CA 1.396 57.516 56.048 0.121 0.000 1.332 522 H CB -0.006 29.817 29.762 0.102 0.000 1.386 522 H HN 0.153 nan 8.280 nan 0.000 0.516 523 I N 0.043 120.801 120.570 0.313 0.000 2.226 523 I HA -0.249 3.921 4.170 0.000 0.000 0.245 523 I C 2.236 178.636 176.117 0.471 0.000 1.100 523 I CA 0.713 62.237 61.300 0.373 0.000 1.374 523 I CB -0.185 38.104 38.000 0.482 0.000 1.057 523 I HN 0.087 nan 8.210 nan 0.000 0.413 524 V N 0.917 121.099 119.914 0.447 0.000 2.282 524 V HA -0.333 3.787 4.120 0.000 0.000 0.249 524 V C 2.122 178.417 176.094 0.335 0.000 1.057 524 V CA 2.153 64.688 62.300 0.391 0.000 1.032 524 V CB -0.719 31.280 31.823 0.293 0.000 0.645 524 V HN 0.420 nan 8.190 nan 0.000 0.447 525 D N 0.493 121.058 120.400 0.276 0.000 2.117 525 D HA -0.116 4.524 4.640 0.000 0.000 0.197 525 D C 2.195 178.639 176.300 0.239 0.000 0.987 525 D CA 1.658 55.798 54.000 0.232 0.000 0.829 525 D CB -0.707 40.213 40.800 0.199 0.000 0.961 525 D HN 0.473 nan 8.370 nan 0.000 0.460 526 G N 0.353 109.275 108.800 0.204 0.000 2.514 526 G HA2 -0.290 3.670 3.960 0.000 0.000 0.217 526 G HA3 -0.290 3.670 3.960 0.000 0.000 0.217 526 G C 1.504 176.493 174.900 0.149 0.000 1.198 526 G CA 0.424 45.604 45.100 0.134 0.000 0.780 526 G HN 0.161 nan 8.290 nan 0.000 0.565 527 F N 1.862 121.915 119.950 0.172 0.000 2.120 527 F HA -0.121 4.406 4.527 0.000 0.000 0.300 527 F C 3.199 179.066 175.800 0.111 0.000 1.095 527 F CA 1.683 59.761 58.000 0.130 0.000 1.249 527 F CB -0.399 38.671 39.000 0.116 0.000 0.995 527 F HN 0.110 nan 8.300 nan 0.000 0.480 528 S N -0.132 115.765 115.700 0.329 0.000 2.345 528 S HA -0.213 4.257 4.470 0.000 0.000 0.220 528 S C 1.907 176.622 174.600 0.192 0.000 1.031 528 S CA 1.259 59.593 58.200 0.224 0.000 0.996 528 S CB -0.966 62.357 63.200 0.205 0.000 0.882 528 S HN 0.406 nan 8.310 nan 0.000 0.445 529 F N 2.672 122.674 119.950 0.087 0.000 2.069 529 F HA -0.172 4.355 4.527 0.000 0.000 0.298 529 F C 2.489 178.313 175.800 0.041 0.000 1.113 529 F CA 1.630 59.661 58.000 0.052 0.000 1.214 529 F CB -0.161 38.861 39.000 0.037 0.000 0.978 529 F HN 0.128 nan 8.300 nan 0.000 0.474 530 E N 0.494 120.689 120.200 -0.008 0.000 2.072 530 E HA -0.195 4.155 4.350 0.000 0.000 0.191 530 E C 2.396 178.929 176.600 -0.112 0.000 0.985 530 E CA 1.419 57.751 56.400 -0.113 0.000 0.801 530 E CB -0.478 29.228 29.700 0.010 0.000 0.750 530 E HN 0.495 nan 8.360 nan 0.000 0.452 531 L N 1.313 122.531 121.223 -0.008 0.000 2.109 531 L HA -0.135 4.205 4.340 0.000 0.000 0.207 531 L C 2.764 179.595 176.870 -0.065 0.000 1.086 531 L CA 1.127 55.965 54.840 -0.003 0.000 0.760 531 L CB -0.437 41.663 42.059 0.068 0.000 0.910 531 L HN 0.142 nan 8.230 nan 0.000 0.437 532 S N -0.125 115.522 115.700 -0.088 0.000 2.419 532 S HA -0.203 4.267 4.470 0.000 0.000 0.235 532 S C 1.744 176.247 174.600 -0.162 0.000 1.019 532 S CA 1.073 59.207 58.200 -0.110 0.000 0.982 532 S CB -0.215 62.921 63.200 -0.106 0.000 0.789 532 S HN 0.376 nan 8.310 nan 0.000 0.490 533 K N 0.865 121.124 120.400 -0.235 0.000 2.404 533 K HA 0.269 4.589 4.320 0.000 0.000 0.194 533 K C -0.393 176.123 176.600 -0.140 0.000 1.023 533 K CA -0.028 56.127 56.287 -0.219 0.000 1.094 533 K CB 0.565 32.873 32.500 -0.320 0.000 0.841 533 K HN 0.282 nan 8.250 nan 0.000 0.523 534 V N 1.977 121.820 119.914 -0.118 0.000 2.408 534 V HA -0.020 4.100 4.120 0.000 0.000 0.267 534 V C 1.759 177.794 176.094 -0.097 0.000 1.047 534 V CA -0.045 62.194 62.300 -0.102 0.000 0.937 534 V CB 1.307 33.070 31.823 -0.101 0.000 0.999 534 V HN -0.055 nan 8.190 nan 0.000 0.472 535 V N 5.175 125.036 119.914 -0.088 0.000 2.220 535 V HA -0.160 3.960 4.120 0.000 0.000 0.246 535 V C 1.515 177.557 176.094 -0.086 0.000 1.049 535 V CA 1.639 63.895 62.300 -0.072 0.000 1.003 535 V CB -0.323 31.469 31.823 -0.052 0.000 0.634 535 V HN 0.797 nan 8.190 nan 0.000 0.444 536 R N 0.696 121.116 120.500 -0.133 0.000 2.399 536 R HA 0.063 4.403 4.340 0.000 0.000 0.324 536 R C -1.569 174.573 176.300 -0.264 0.000 1.030 536 R CA -0.915 55.066 56.100 -0.199 0.000 0.984 536 R CB 0.677 30.771 30.300 -0.343 0.000 0.961 536 R HN 0.334 nan 8.270 nan 0.000 0.433 537 P HA -0.189 nan 4.420 nan 0.000 0.216 537 P C 0.614 177.876 177.300 -0.063 0.000 1.153 537 P CA 1.093 64.156 63.100 -0.062 0.000 0.848 537 P CB -0.046 31.665 31.700 0.018 0.000 0.787 538 Y N -0.675 119.626 120.300 0.002 0.000 2.207 538 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 538 Y C 1.988 177.893 175.900 0.008 0.000 1.156 538 Y CA 0.796 58.899 58.100 0.004 0.000 1.182 538 Y CB -1.889 36.574 38.460 0.005 0.000 0.979 538 Y HN -0.130 nan 8.280 nan 0.000 0.521 539 I N 0.883 121.094 120.570 -0.598 0.000 2.099 539 I HA -0.327 3.843 4.170 0.000 0.000 0.239 539 I C 2.679 178.728 176.117 -0.113 0.000 1.066 539 I CA 1.984 63.084 61.300 -0.334 0.000 1.324 539 I CB -0.893 36.863 38.000 -0.406 0.000 1.037 539 I HN 0.272 nan 8.210 nan 0.000 0.401 540 R N 0.892 121.325 120.500 -0.112 0.000 2.134 540 R HA -0.233 4.107 4.340 0.000 0.000 0.248 540 R C 2.261 178.553 176.300 -0.014 0.000 1.143 540 R CA 2.250 58.324 56.100 -0.044 0.000 0.957 540 R CB -0.402 29.873 30.300 -0.041 0.000 0.867 540 R HN 0.623 nan 8.270 nan 0.000 0.441 541 E N 0.341 120.543 120.200 0.003 0.000 2.072 541 E HA -0.181 4.169 4.350 0.000 0.000 0.191 541 E C 2.073 178.689 176.600 0.026 0.000 0.985 541 E CA 0.817 57.228 56.400 0.019 0.000 0.801 541 E CB -0.307 29.417 29.700 0.040 0.000 0.750 541 E HN 0.327 nan 8.360 nan 0.000 0.452 542 R N 0.997 121.532 120.500 0.059 0.000 2.105 542 R HA -0.109 4.231 4.340 0.000 0.000 0.239 542 R C 2.512 178.843 176.300 0.053 0.000 1.135 542 R CA 1.360 57.504 56.100 0.073 0.000 0.967 542 R CB -0.425 29.943 30.300 0.114 0.000 0.861 542 R HN 0.042 nan 8.270 nan 0.000 0.442 543 V N 0.127 120.061 119.914 0.035 0.000 2.237 543 V HA -0.225 3.895 4.120 0.000 0.000 0.245 543 V C 2.255 178.335 176.094 -0.023 0.000 1.046 543 V CA 1.767 64.085 62.300 0.031 0.000 1.007 543 V CB -0.371 31.481 31.823 0.049 0.000 0.638 543 V HN 0.132 nan 8.190 nan 0.000 0.445 544 V N 0.252 120.137 119.914 -0.049 0.000 2.453 544 V HA -0.341 3.779 4.120 0.000 0.000 0.252 544 V C 2.128 178.156 176.094 -0.111 0.000 1.068 544 V CA 2.382 64.620 62.300 -0.104 0.000 1.070 544 V CB -0.847 30.930 31.823 -0.077 0.000 0.664 544 V HN 0.603 nan 8.190 nan 0.000 0.461 545 D N -0.748 119.615 120.400 -0.061 0.000 2.088 545 D HA -0.185 4.455 4.640 0.000 0.000 0.191 545 D C 2.395 178.649 176.300 -0.076 0.000 0.992 545 D CA 1.296 55.252 54.000 -0.073 0.000 0.831 545 D CB -0.115 40.687 40.800 0.003 0.000 0.973 545 D HN 0.322 nan 8.370 nan 0.000 0.447 546 Q N 0.042 119.880 119.800 0.064 0.000 2.096 546 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 546 Q C 2.548 178.579 176.000 0.051 0.000 0.993 546 Q CA 0.925 56.842 55.803 0.190 0.000 0.862 546 Q CB -0.643 28.224 28.738 0.216 0.000 0.915 546 Q HN 0.452 nan 8.270 nan 0.000 0.416 547 L N 0.086 121.260 121.223 -0.080 0.000 2.129 547 L HA -0.247 4.093 4.340 0.000 0.000 0.212 547 L C 2.440 179.171 176.870 -0.232 0.000 1.087 547 L CA 1.108 55.826 54.840 -0.204 0.000 0.757 547 L CB -0.804 41.044 42.059 -0.352 0.000 0.896 547 L HN 0.187 nan 8.230 nan 0.000 0.434 548 A N -0.009 122.656 122.820 -0.259 0.000 1.841 548 A HA -0.269 4.051 4.320 0.000 0.000 0.216 548 A C 1.801 179.174 177.584 -0.351 0.000 1.199 548 A CA 1.846 53.684 52.037 -0.332 0.000 0.621 548 A CB -1.194 17.560 19.000 -0.410 0.000 0.835 548 A HN 0.536 nan 8.150 nan 0.000 0.445 549 H N -0.576 118.323 119.070 -0.285 0.000 2.561 549 H HA 0.010 4.566 4.556 0.000 0.000 0.289 549 H C 1.387 176.490 175.328 -0.375 0.000 1.054 549 H CA 0.970 56.736 56.048 -0.469 0.000 1.210 549 H CB -0.277 28.891 29.762 -0.989 0.000 1.353 549 H HN 0.499 nan 8.280 nan 0.000 0.601 550 I N -1.315 119.186 120.570 -0.116 0.000 3.196 550 I HA 0.060 4.230 4.170 0.000 0.000 0.248 550 I C 0.452 176.492 176.117 -0.128 0.000 1.105 550 I CA 0.263 61.547 61.300 -0.028 0.000 1.482 550 I CB 0.635 38.640 38.000 0.008 0.000 1.400 550 I HN 0.171 nan 8.210 nan 0.000 0.464 551 D N 0.100 120.336 120.400 -0.273 0.000 2.927 551 D HA 0.195 4.835 4.640 0.000 0.000 0.219 551 D C 0.057 176.156 176.300 -0.336 0.000 1.248 551 D CA -0.377 53.419 54.000 -0.341 0.000 0.861 551 D CB 2.578 42.996 40.800 -0.637 0.000 1.677 551 D HN -0.031 nan 8.370 nan 0.000 0.511 552 L N 2.000 123.091 121.223 -0.219 0.000 2.072 552 L HA -0.080 4.260 4.340 0.000 0.000 0.205 552 L C 2.409 179.179 176.870 -0.167 0.000 1.079 552 L CA 1.497 56.231 54.840 -0.176 0.000 0.752 552 L CB -0.255 41.736 42.059 -0.113 0.000 0.906 552 L HN 0.541 nan 8.230 nan 0.000 0.436 553 T N 0.172 114.643 114.554 -0.139 0.000 2.607 553 T HA -0.312 4.038 4.350 0.000 0.000 0.267 553 T C 1.813 176.425 174.700 -0.147 0.000 1.049 553 T CA 1.924 63.981 62.100 -0.072 0.000 1.162 553 T CB -0.631 68.285 68.868 0.079 0.000 0.863 553 T HN 0.236 nan 8.240 nan 0.000 0.424 554 L N 1.459 122.431 121.223 -0.417 0.000 2.013 554 L HA -0.122 4.218 4.340 0.000 0.000 0.212 554 L C 2.653 179.334 176.870 -0.314 0.000 1.073 554 L CA 2.208 56.725 54.840 -0.537 0.000 0.753 554 L CB -0.885 40.470 42.059 -1.174 0.000 0.890 554 L HN 0.267 nan 8.230 nan 0.000 0.432 555 A N -1.162 121.469 122.820 -0.315 0.000 1.902 555 A HA -0.254 4.066 4.320 0.000 0.000 0.217 555 A C 2.206 179.699 177.584 -0.152 0.000 1.181 555 A CA 1.934 53.827 52.037 -0.241 0.000 0.623 555 A CB -0.629 18.230 19.000 -0.234 0.000 0.818 555 A HN 0.667 nan 8.150 nan 0.000 0.443 556 Q N -0.753 118.974 119.800 -0.121 0.000 1.990 556 Q HA 0.010 4.350 4.340 0.000 0.000 0.200 556 Q C 2.490 178.469 176.000 -0.034 0.000 0.980 556 Q CA 1.482 57.245 55.803 -0.067 0.000 0.832 556 Q CB -0.448 28.260 28.738 -0.050 0.000 0.897 556 Q HN 0.638 nan 8.270 nan 0.000 0.427 557 A N 0.218 123.029 122.820 -0.015 0.000 1.915 557 A HA -0.252 4.068 4.320 0.000 0.000 0.220 557 A C 2.322 179.926 177.584 0.032 0.000 1.198 557 A CA 2.045 54.100 52.037 0.031 0.000 0.647 557 A CB -1.166 17.882 19.000 0.080 0.000 0.825 557 A HN 0.258 nan 8.150 nan 0.000 0.456 558 V N -0.373 119.547 119.914 0.011 0.000 2.261 558 V HA -0.256 3.864 4.120 0.000 0.000 0.246 558 V C 3.084 179.184 176.094 0.009 0.000 1.047 558 V CA 2.115 64.429 62.300 0.023 0.000 1.015 558 V CB -1.391 30.413 31.823 -0.032 0.000 0.642 558 V HN 0.671 nan 8.190 nan 0.000 0.446 559 A N -0.026 122.779 122.820 -0.024 0.000 1.948 559 A HA -0.340 3.980 4.320 0.000 0.000 0.220 559 A C 2.300 179.883 177.584 -0.002 0.000 1.177 559 A CA 2.530 54.555 52.037 -0.020 0.000 0.636 559 A CB -0.594 18.382 19.000 -0.040 0.000 0.815 559 A HN 0.602 nan 8.150 nan 0.000 0.449 560 K N -0.371 120.031 120.400 0.003 0.000 2.020 560 K HA -0.237 4.083 4.320 0.000 0.000 0.212 560 K C 1.702 178.316 176.600 0.023 0.000 1.050 560 K CA 1.943 58.237 56.287 0.012 0.000 0.929 560 K CB -0.262 32.249 32.500 0.018 0.000 0.714 560 K HN 0.420 nan 8.250 nan 0.000 0.443 561 N N 0.555 119.276 118.700 0.036 0.000 2.223 561 N HA -0.109 4.631 4.740 0.000 0.000 0.185 561 N C 1.469 177.003 175.510 0.039 0.000 1.016 561 N CA 1.120 54.199 53.050 0.047 0.000 0.863 561 N CB -0.043 38.488 38.487 0.073 0.000 0.983 561 N HN 0.292 nan 8.380 nan 0.000 0.429 562 L N -1.042 120.199 121.223 0.029 0.000 2.592 562 L HA 0.308 4.648 4.340 0.000 0.000 0.227 562 L C 0.575 177.452 176.870 0.011 0.000 1.127 562 L CA -0.083 54.768 54.840 0.019 0.000 0.884 562 L CB -0.363 41.704 42.059 0.014 0.000 1.065 562 L HN 0.026 nan 8.230 nan 0.000 0.457 563 G N 1.861 110.668 108.800 0.011 0.000 2.540 563 G HA2 -0.203 3.757 3.960 0.000 0.000 0.260 563 G HA3 -0.203 3.757 3.960 0.000 0.000 0.260 563 G C -0.611 174.291 174.900 0.002 0.000 0.993 563 G CA -0.041 45.063 45.100 0.007 0.000 1.327 563 G HN 0.250 nan 8.290 nan 0.000 0.485 564 I N 0.000 120.569 120.570 -0.002 0.000 2.984 564 I HA 0.000 4.170 4.170 0.000 0.000 0.288 564 I CA 0.000 61.296 61.300 -0.006 0.000 1.566 564 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 564 I HN 0.000 nan 8.210 nan 0.000 0.494