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 1l2i_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTXXXX XXXXXXXKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAH 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.629 174.600 0.048 0.000 1.055 305 S CA 0.000 58.231 58.200 0.052 0.000 1.107 305 S CB 0.000 63.331 63.200 0.218 0.000 0.593 306 L N 5.505 126.747 121.223 0.032 0.000 2.240 306 L HA 0.415 4.765 4.340 0.017 0.000 0.211 306 L C 2.411 179.293 176.870 0.020 0.000 1.106 306 L CA 2.479 57.330 54.840 0.018 0.000 0.793 306 L CB -0.788 41.276 42.059 0.008 0.000 0.927 306 L HN 0.912 nan 8.230 nan 0.000 0.446 307 A N -0.452 122.389 122.820 0.035 0.000 1.972 307 A HA -0.156 4.174 4.320 0.017 0.000 0.219 307 A C 2.168 179.753 177.584 0.002 0.000 1.169 307 A CA 1.766 53.813 52.037 0.017 0.000 0.635 307 A CB -0.826 18.189 19.000 0.025 0.000 0.810 307 A HN 0.498 nan 8.150 nan 0.000 0.446 308 L N 0.361 121.593 121.223 0.014 0.000 2.275 308 L HA -0.115 4.236 4.340 0.017 0.000 0.215 308 L C 2.524 179.391 176.870 -0.006 0.000 1.119 308 L CA 1.327 56.167 54.840 0.001 0.000 0.790 308 L CB -0.312 41.757 42.059 0.017 0.000 0.919 308 L HN 0.585 nan 8.230 nan 0.000 0.443 309 S N -1.272 114.426 115.700 -0.004 0.000 2.524 309 S HA 0.126 4.607 4.470 0.017 0.000 0.216 309 S C 0.671 175.260 174.600 -0.018 0.000 0.987 309 S CA -0.412 57.782 58.200 -0.009 0.000 0.909 309 S CB -0.179 63.018 63.200 -0.005 0.000 0.781 309 S HN 0.045 nan 8.310 nan 0.000 0.521 310 L N 3.791 125.001 121.223 -0.022 0.000 2.483 310 L HA 0.259 4.609 4.340 0.017 0.000 0.276 310 L C 1.218 178.058 176.870 -0.049 0.000 1.213 310 L CA 0.475 55.296 54.840 -0.032 0.000 0.843 310 L CB 0.147 42.188 42.059 -0.031 0.000 1.107 310 L HN 0.391 nan 8.230 nan 0.000 0.487 311 T N -0.773 113.744 114.554 -0.061 0.000 2.824 311 T HA 0.496 4.856 4.350 0.017 0.000 0.277 311 T C 1.188 175.807 174.700 -0.135 0.000 0.975 311 T CA -0.233 61.808 62.100 -0.099 0.000 0.966 311 T CB 0.833 69.644 68.868 -0.095 0.000 1.054 311 T HN 0.592 nan 8.240 nan 0.000 0.533 312 A N 0.427 123.099 122.820 -0.246 0.000 1.933 312 A HA -0.051 4.279 4.320 0.017 0.000 0.218 312 A C 1.981 179.465 177.584 -0.166 0.000 1.175 312 A CA 1.609 53.481 52.037 -0.276 0.000 0.628 312 A CB -1.063 17.556 19.000 -0.634 0.000 0.814 312 A HN 0.868 nan 8.150 nan 0.000 0.444 313 D N -0.355 119.950 120.400 -0.157 0.000 2.117 313 D HA -0.128 4.522 4.640 0.017 0.000 0.198 313 D C 2.216 178.500 176.300 -0.026 0.000 0.982 313 D CA 1.398 55.376 54.000 -0.036 0.000 0.828 313 D CB -0.386 40.413 40.800 -0.002 0.000 0.967 313 D HN 0.620 nan 8.370 nan 0.000 0.464 314 Q N -0.545 119.231 119.800 -0.041 0.000 2.119 314 Q HA -0.101 4.250 4.340 0.017 0.000 0.201 314 Q C 2.032 178.015 176.000 -0.028 0.000 0.972 314 Q CA 0.801 56.587 55.803 -0.027 0.000 0.847 314 Q CB -0.099 28.622 28.738 -0.029 0.000 0.903 314 Q HN 0.185 nan 8.270 nan 0.000 0.433 315 M N 0.395 119.970 119.600 -0.041 0.000 2.067 315 M HA -0.145 4.345 4.480 0.017 0.000 0.260 315 M C 1.946 178.230 176.300 -0.027 0.000 1.069 315 M CA 1.533 56.810 55.300 -0.038 0.000 1.117 315 M CB -0.363 32.209 32.600 -0.048 0.000 1.334 315 M HN -0.002 nan 8.290 nan 0.000 0.407 316 V N -0.310 119.592 119.914 -0.020 0.000 2.287 316 V HA -0.276 3.854 4.120 0.017 0.000 0.248 316 V C 2.337 178.430 176.094 -0.002 0.000 1.053 316 V CA 2.127 64.422 62.300 -0.008 0.000 1.027 316 V CB -1.263 30.567 31.823 0.012 0.000 0.646 316 V HN 0.559 nan 8.190 nan 0.000 0.447 317 S N 0.317 116.018 115.700 0.001 0.000 2.359 317 S HA -0.195 4.286 4.470 0.017 0.000 0.224 317 S C 2.243 176.847 174.600 0.006 0.000 1.035 317 S CA 1.471 59.675 58.200 0.007 0.000 1.018 317 S CB -0.588 62.616 63.200 0.007 0.000 0.876 317 S HN 0.663 nan 8.310 nan 0.000 0.448 318 A N 1.687 124.505 122.820 -0.003 0.000 1.883 318 A HA -0.052 4.279 4.320 0.017 0.000 0.217 318 A C 2.163 179.746 177.584 -0.002 0.000 1.186 318 A CA 1.339 53.371 52.037 -0.008 0.000 0.624 318 A CB -0.859 18.128 19.000 -0.022 0.000 0.822 318 A HN 0.448 nan 8.150 nan 0.000 0.444 319 L N -0.699 120.522 121.223 -0.004 0.000 2.046 319 L HA -0.187 4.163 4.340 0.017 0.000 0.208 319 L C 2.607 179.509 176.870 0.052 0.000 1.077 319 L CA 1.098 55.949 54.840 0.019 0.000 0.747 319 L CB -0.614 41.441 42.059 -0.005 0.000 0.896 319 L HN 0.372 nan 8.230 nan 0.000 0.432 320 L N -0.513 120.727 121.223 0.028 0.000 2.046 320 L HA -0.230 4.120 4.340 0.017 0.000 0.208 320 L C 2.184 179.088 176.870 0.056 0.000 1.077 320 L CA 1.157 56.019 54.840 0.037 0.000 0.747 320 L CB -0.602 41.474 42.059 0.028 0.000 0.896 320 L HN 0.314 nan 8.230 nan 0.000 0.432 321 D N 0.050 120.479 120.400 0.048 0.000 2.264 321 D HA -0.089 4.562 4.640 0.017 0.000 0.208 321 D C 1.985 178.330 176.300 0.075 0.000 0.966 321 D CA 1.258 55.289 54.000 0.052 0.000 0.864 321 D CB 0.245 41.066 40.800 0.035 0.000 0.933 321 D HN 0.318 nan 8.370 nan 0.000 0.499 322 A N 0.601 123.480 122.820 0.097 0.000 2.218 322 A HA -0.035 4.296 4.320 0.017 0.000 0.209 322 A C 0.935 178.701 177.584 0.302 0.000 1.168 322 A CA 0.065 52.194 52.037 0.152 0.000 0.804 322 A CB 0.105 19.147 19.000 0.071 0.000 0.834 322 A HN -0.081 nan 8.150 nan 0.000 0.482 323 E N 1.888 122.217 120.200 0.215 0.000 2.529 323 E HA 0.067 4.427 4.350 0.017 0.000 0.259 323 E C -2.057 174.607 176.600 0.107 0.000 0.966 323 E CA -0.962 55.524 56.400 0.143 0.000 0.937 323 E CB 0.395 30.140 29.700 0.076 0.000 0.923 323 E HN 0.405 nan 8.360 nan 0.000 0.468 324 P HA 0.255 nan 4.420 nan 0.000 0.274 324 P C -2.362 174.911 177.300 -0.046 0.000 1.246 324 P CA -1.121 61.996 63.100 0.029 0.000 0.795 324 P CB 0.006 31.710 31.700 0.007 0.000 1.006 325 P HA 0.293 nan 4.420 nan 0.000 0.278 325 P C -0.287 176.910 177.300 -0.171 0.000 1.258 325 P CA -0.355 62.661 63.100 -0.139 0.000 0.811 325 P CB 0.711 32.307 31.700 -0.173 0.000 1.063 326 I N 1.805 122.292 120.570 -0.138 0.000 2.352 326 I HA 0.209 4.389 4.170 0.017 0.000 0.290 326 I C 0.857 176.838 176.117 -0.226 0.000 1.036 326 I CA -0.342 60.851 61.300 -0.179 0.000 1.336 326 I CB -0.044 37.839 38.000 -0.195 0.000 1.407 326 I HN 0.246 nan 8.210 nan 0.000 0.497 327 L N 6.606 127.708 121.223 -0.201 0.000 2.375 327 L HA 0.399 4.750 4.340 0.017 0.000 0.268 327 L C -0.586 176.168 176.870 -0.194 0.000 1.058 327 L CA -0.805 53.959 54.840 -0.126 0.000 0.803 327 L CB 0.807 42.839 42.059 -0.045 0.000 1.212 327 L HN 0.334 nan 8.230 nan 0.000 0.451 328 Y N -0.155 120.153 120.300 0.014 0.000 2.419 328 Y HA 0.248 4.809 4.550 0.018 0.000 0.328 328 Y C 0.696 176.617 175.900 0.035 0.000 1.162 328 Y CA -0.007 58.113 58.100 0.033 0.000 1.174 328 Y CB 1.974 40.465 38.460 0.052 0.000 1.228 328 Y HN 0.521 nan 8.280 nan 0.000 0.473 329 S N 1.118 116.935 115.700 0.196 0.000 2.603 329 S HA 0.178 4.659 4.470 0.017 0.000 0.268 329 S C -0.358 174.309 174.600 0.113 0.000 1.317 329 S CA -0.800 57.464 58.200 0.106 0.000 1.012 329 S CB 0.306 63.549 63.200 0.071 0.000 0.926 329 S HN 0.663 nan 8.310 nan 0.000 0.539 330 E N 1.420 121.629 120.200 0.016 0.000 2.415 330 E HA 0.105 4.466 4.350 0.017 0.000 0.262 330 E C -0.755 175.814 176.600 -0.052 0.000 1.038 330 E CA 0.201 56.547 56.400 -0.091 0.000 0.921 330 E CB 0.179 29.784 29.700 -0.158 0.000 0.950 330 E HN 0.615 nan 8.360 nan 0.000 0.438 331 Y N -1.018 119.319 120.300 0.062 0.000 2.301 331 Y HA 0.535 5.096 4.550 0.018 0.000 0.328 331 Y C 0.206 176.150 175.900 0.073 0.000 1.242 331 Y CA -0.373 57.767 58.100 0.065 0.000 1.323 331 Y CB 0.627 39.108 38.460 0.035 0.000 1.266 331 Y HN 0.499 nan 8.280 nan 0.000 0.527 332 D N 1.550 122.090 120.400 0.234 0.000 2.145 332 D HA 0.289 4.940 4.640 0.017 0.000 0.157 332 D C -2.670 173.721 176.300 0.151 0.000 1.106 332 D CA -1.043 53.060 54.000 0.172 0.000 0.890 332 D CB 0.281 41.156 40.800 0.124 0.000 3.058 332 D HN 0.397 nan 8.370 nan 0.000 0.495 333 P HA 0.070 nan 4.420 nan 0.000 0.217 333 P C 1.229 178.528 177.300 -0.002 0.000 1.151 333 P CA 1.567 64.700 63.100 0.055 0.000 0.828 333 P CB -0.205 31.521 31.700 0.044 0.000 0.788 334 T N 0.745 115.299 114.554 -0.000 0.000 2.709 334 T HA 0.002 4.362 4.350 0.017 0.000 0.269 334 T C 0.311 174.894 174.700 -0.196 0.000 1.008 334 T CA -0.024 62.043 62.100 -0.055 0.000 1.194 334 T CB -0.168 68.693 68.868 -0.011 0.000 0.986 334 T HN -0.076 nan 8.240 nan 0.000 0.508 335 R N 3.810 124.174 120.500 -0.228 0.000 2.673 335 R HA 0.578 4.928 4.340 0.017 0.000 0.281 335 R C -1.874 174.290 176.300 -0.227 0.000 0.991 335 R CA -1.683 54.191 56.100 -0.375 0.000 0.896 335 R CB 1.325 31.437 30.300 -0.314 0.000 1.201 335 R HN 0.687 nan 8.270 nan 0.000 0.457 336 P HA 0.433 nan 4.420 nan 0.000 0.293 336 P C -0.527 176.551 177.300 -0.369 0.000 1.304 336 P CA -0.367 62.523 63.100 -0.350 0.000 0.767 336 P CB 0.500 32.110 31.700 -0.150 0.000 1.247 337 F N -0.544 119.405 119.950 -0.002 0.000 2.380 337 F HA 0.335 4.873 4.527 0.018 0.000 0.319 337 F C 1.563 177.355 175.800 -0.013 0.000 1.113 337 F CA -0.406 57.589 58.000 -0.008 0.000 1.056 337 F CB 0.836 39.828 39.000 -0.014 0.000 1.289 337 F HN 0.287 nan 8.300 nan 0.000 0.515 338 S N -0.745 115.073 115.700 0.197 0.000 2.745 338 S HA 0.252 4.733 4.470 0.017 0.000 0.292 338 S C 0.851 175.499 174.600 0.080 0.000 1.133 338 S CA -0.596 57.661 58.200 0.095 0.000 0.998 338 S CB 1.481 64.717 63.200 0.061 0.000 1.087 338 S HN 0.799 nan 8.310 nan 0.000 0.551 339 E N 0.454 120.676 120.200 0.037 0.000 2.077 339 E HA -0.152 4.209 4.350 0.017 0.000 0.193 339 E C 1.982 178.583 176.600 0.002 0.000 0.989 339 E CA 1.294 57.702 56.400 0.014 0.000 0.800 339 E CB -0.545 29.157 29.700 0.003 0.000 0.746 339 E HN 0.779 nan 8.360 nan 0.000 0.452 340 A N 0.700 123.522 122.820 0.005 0.000 1.929 340 A HA -0.132 4.198 4.320 0.017 0.000 0.216 340 A C 2.326 179.906 177.584 -0.008 0.000 1.176 340 A CA 1.629 53.662 52.037 -0.007 0.000 0.628 340 A CB -0.624 18.372 19.000 -0.008 0.000 0.816 340 A HN 0.440 nan 8.150 nan 0.000 0.444 341 S N -0.466 115.246 115.700 0.021 0.000 2.368 341 S HA -0.187 4.294 4.470 0.017 0.000 0.224 341 S C 2.121 176.680 174.600 -0.069 0.000 1.029 341 S CA 1.603 59.820 58.200 0.029 0.000 0.988 341 S CB -0.563 62.716 63.200 0.132 0.000 0.838 341 S HN 0.527 nan 8.310 nan 0.000 0.462 342 M N 0.213 119.752 119.600 -0.102 0.000 2.099 342 M HA -0.006 4.484 4.480 0.017 0.000 0.262 342 M C 1.979 178.141 176.300 -0.230 0.000 1.067 342 M CA 1.528 56.634 55.300 -0.323 0.000 1.124 342 M CB -0.213 32.258 32.600 -0.216 0.000 1.353 342 M HN 0.264 nan 8.290 nan 0.000 0.410 343 M N -0.154 119.380 119.600 -0.109 0.000 2.296 343 M HA -0.031 4.460 4.480 0.017 0.000 0.265 343 M C 2.220 178.496 176.300 -0.040 0.000 1.064 343 M CA 1.469 56.733 55.300 -0.060 0.000 1.109 343 M CB -1.905 30.681 32.600 -0.023 0.000 1.396 343 M HN 0.449 nan 8.290 nan 0.000 0.430 344 G N 0.042 108.815 108.800 -0.045 0.000 2.402 344 G HA2 -0.128 3.842 3.960 0.017 0.000 0.216 344 G HA3 -0.128 3.842 3.960 0.017 0.000 0.216 344 G C 1.694 176.593 174.900 -0.002 0.000 1.162 344 G CA 0.320 45.418 45.100 -0.004 0.000 0.777 344 G HN 0.391 nan 8.290 nan 0.000 0.539 345 L N -0.106 121.058 121.223 -0.099 0.000 2.027 345 L HA 0.028 4.379 4.340 0.017 0.000 0.206 345 L C 2.918 179.718 176.870 -0.117 0.000 1.074 345 L CA 0.585 55.346 54.840 -0.132 0.000 0.745 345 L CB -0.417 41.478 42.059 -0.272 0.000 0.898 345 L HN 0.183 nan 8.230 nan 0.000 0.433 346 L N -0.471 120.656 121.223 -0.160 0.000 2.056 346 L HA -0.174 4.176 4.340 0.017 0.000 0.207 346 L C 2.823 179.700 176.870 0.012 0.000 1.078 346 L CA 1.846 56.612 54.840 -0.124 0.000 0.749 346 L CB -1.002 40.946 42.059 -0.185 0.000 0.901 346 L HN 0.454 nan 8.230 nan 0.000 0.433 347 T N -3.538 111.056 114.554 0.067 0.000 2.904 347 T HA -0.168 4.193 4.350 0.017 0.000 0.267 347 T C 1.755 176.528 174.700 0.122 0.000 1.059 347 T CA 1.149 63.343 62.100 0.157 0.000 1.137 347 T CB -0.463 68.541 68.868 0.227 0.000 0.879 347 T HN 0.295 nan 8.240 nan 0.000 0.467 348 N N 1.069 119.824 118.700 0.091 0.000 2.142 348 N HA -0.088 4.663 4.740 0.017 0.000 0.186 348 N C 1.959 177.351 175.510 -0.197 0.000 1.023 348 N CA 1.271 54.195 53.050 -0.209 0.000 0.852 348 N CB -0.312 38.148 38.487 -0.045 0.000 0.998 348 N HN 0.377 nan 8.380 nan 0.000 0.424 349 L N 1.453 122.638 121.223 -0.064 0.000 2.027 349 L HA 0.039 4.389 4.340 0.017 0.000 0.206 349 L C 2.457 179.332 176.870 0.008 0.000 1.074 349 L CA 1.913 56.743 54.840 -0.018 0.000 0.745 349 L CB -1.046 41.028 42.059 0.024 0.000 0.898 349 L HN 0.182 nan 8.230 nan 0.000 0.433 350 A N -0.739 122.107 122.820 0.043 0.000 1.908 350 A HA -0.313 4.018 4.320 0.017 0.000 0.218 350 A C 2.099 179.696 177.584 0.020 0.000 1.181 350 A CA 2.093 54.183 52.037 0.088 0.000 0.627 350 A CB -1.138 17.958 19.000 0.159 0.000 0.818 350 A HN 0.585 nan 8.150 nan 0.000 0.445 351 D N -1.040 119.318 120.400 -0.071 0.000 2.117 351 D HA -0.133 4.518 4.640 0.017 0.000 0.197 351 D C 2.227 178.457 176.300 -0.116 0.000 0.987 351 D CA 1.350 55.264 54.000 -0.143 0.000 0.829 351 D CB -0.067 40.522 40.800 -0.352 0.000 0.961 351 D HN 0.442 nan 8.370 nan 0.000 0.460 352 R N -0.022 120.417 120.500 -0.103 0.000 2.090 352 R HA -0.005 4.346 4.340 0.017 0.000 0.228 352 R C 2.257 178.615 176.300 0.096 0.000 1.110 352 R CA 0.934 57.023 56.100 -0.018 0.000 0.973 352 R CB -0.088 30.212 30.300 0.000 0.000 0.869 352 R HN 0.334 nan 8.270 nan 0.000 0.440 353 E N 0.753 121.006 120.200 0.088 0.000 2.110 353 E HA -0.159 4.202 4.350 0.017 0.000 0.193 353 E C 1.999 178.671 176.600 0.120 0.000 0.988 353 E CA 0.819 57.296 56.400 0.128 0.000 0.804 353 E CB -0.024 29.729 29.700 0.087 0.000 0.745 353 E HN 0.288 nan 8.360 nan 0.000 0.458 354 L N 0.481 121.743 121.223 0.065 0.000 2.079 354 L HA -0.201 4.149 4.340 0.017 0.000 0.210 354 L C 2.427 179.312 176.870 0.025 0.000 1.081 354 L CA 0.737 55.603 54.840 0.043 0.000 0.752 354 L CB -0.354 41.679 42.059 -0.043 0.000 0.896 354 L HN 0.066 nan 8.230 nan 0.000 0.433 355 V N -0.951 118.949 119.914 -0.023 0.000 2.343 355 V HA -0.313 3.817 4.120 0.017 0.000 0.247 355 V C 2.458 178.485 176.094 -0.112 0.000 1.051 355 V CA 1.693 63.934 62.300 -0.099 0.000 1.036 355 V CB -0.806 30.904 31.823 -0.189 0.000 0.654 355 V HN 0.476 nan 8.190 nan 0.000 0.451 356 H N -1.009 118.087 119.070 0.043 0.000 2.423 356 H HA -0.066 4.500 4.556 0.017 0.000 0.297 356 H C 2.225 177.623 175.328 0.118 0.000 1.075 356 H CA 1.873 57.961 56.048 0.067 0.000 1.342 356 H CB -0.104 29.685 29.762 0.045 0.000 1.395 356 H HN 0.399 nan 8.280 nan 0.000 0.530 357 M N 0.603 120.328 119.600 0.208 0.000 2.117 357 M HA -0.136 4.354 4.480 0.017 0.000 0.262 357 M C 1.997 178.467 176.300 0.283 0.000 1.065 357 M CA 1.435 56.884 55.300 0.249 0.000 1.114 357 M CB -0.097 32.610 32.600 0.178 0.000 1.361 357 M HN 0.096 nan 8.290 nan 0.000 0.408 358 I N 0.818 121.476 120.570 0.147 0.000 2.163 358 I HA -0.342 3.839 4.170 0.017 0.000 0.243 358 I C 1.608 177.762 176.117 0.060 0.000 1.085 358 I CA 1.677 63.028 61.300 0.085 0.000 1.347 358 I CB -0.702 37.327 38.000 0.049 0.000 1.044 358 I HN 0.403 nan 8.210 nan 0.000 0.408 359 N N -0.154 118.595 118.700 0.080 0.000 2.244 359 N HA -0.222 4.529 4.740 0.017 0.000 0.183 359 N C 1.448 177.008 175.510 0.083 0.000 1.016 359 N CA 1.025 54.115 53.050 0.068 0.000 0.866 359 N CB -0.298 38.229 38.487 0.067 0.000 0.980 359 N HN 0.486 nan 8.380 nan 0.000 0.430 360 W N 1.858 123.141 121.300 -0.028 0.000 2.381 360 W HA -0.006 4.663 4.660 0.015 0.000 0.301 360 W C 2.190 178.628 176.519 -0.135 0.000 1.205 360 W CA 1.562 58.874 57.345 -0.055 0.000 1.285 360 W CB -0.541 28.892 29.460 -0.045 0.000 1.133 360 W HN 0.016 nan 8.180 nan 0.000 0.521 361 A N 1.068 123.583 122.820 -0.509 0.000 1.908 361 A HA -0.245 4.086 4.320 0.017 0.000 0.218 361 A C 1.977 179.065 177.584 -0.827 0.000 1.181 361 A CA 2.104 53.457 52.037 -1.139 0.000 0.627 361 A CB -0.830 17.561 19.000 -1.015 0.000 0.818 361 A HN 0.419 nan 8.150 nan 0.000 0.445 362 K N -0.739 119.466 120.400 -0.326 0.000 2.280 362 K HA -0.092 4.238 4.320 0.017 0.000 0.202 362 K C 1.631 178.175 176.600 -0.093 0.000 1.047 362 K CA 1.177 57.439 56.287 -0.041 0.000 0.942 362 K CB -0.110 32.404 32.500 0.024 0.000 0.739 362 K HN 0.430 nan 8.250 nan 0.000 0.457 363 R N 0.459 120.823 120.500 -0.227 0.000 2.334 363 R HA 0.111 4.462 4.340 0.017 0.000 0.216 363 R C -0.166 175.979 176.300 -0.259 0.000 0.905 363 R CA -0.122 55.870 56.100 -0.181 0.000 1.064 363 R CB 0.595 30.821 30.300 -0.123 0.000 1.046 363 R HN -0.116 nan 8.270 nan 0.000 0.508 364 V N 3.778 123.445 119.914 -0.412 0.000 2.427 364 V HA 0.138 4.268 4.120 0.017 0.000 0.268 364 V C -2.096 173.915 176.094 -0.138 0.000 1.046 364 V CA -1.978 60.090 62.300 -0.387 0.000 0.970 364 V CB 1.040 32.468 31.823 -0.657 0.000 1.001 364 V HN -0.018 nan 8.190 nan 0.000 0.476 365 P HA 0.097 nan 4.420 nan 0.000 0.255 365 P C 0.997 178.310 177.300 0.020 0.000 1.161 365 P CA 1.664 64.749 63.100 -0.025 0.000 0.768 365 P CB 0.184 31.863 31.700 -0.034 0.000 0.746 366 G N 2.660 111.508 108.800 0.079 0.000 2.254 366 G HA2 -0.359 3.611 3.960 0.017 0.000 0.225 366 G HA3 -0.359 3.611 3.960 0.017 0.000 0.225 366 G C 0.831 175.867 174.900 0.225 0.000 1.003 366 G CA 0.098 45.306 45.100 0.180 0.000 0.622 366 G HN 0.494 nan 8.290 nan 0.000 0.507 367 F N 2.141 122.086 119.950 -0.009 0.000 2.146 367 F HA 0.041 4.578 4.527 0.016 0.000 0.298 367 F C 2.744 178.528 175.800 -0.028 0.000 1.096 367 F CA 2.725 60.705 58.000 -0.034 0.000 1.275 367 F CB -0.008 38.912 39.000 -0.133 0.000 1.008 367 F HN 0.349 nan 8.300 nan 0.000 0.480 368 V N -2.605 117.353 119.914 0.073 0.000 2.913 368 V HA -0.184 3.946 4.120 0.017 0.000 0.260 368 V C 1.383 177.419 176.094 -0.098 0.000 1.098 368 V CA 1.848 64.138 62.300 -0.017 0.000 1.121 368 V CB -0.935 30.902 31.823 0.023 0.000 0.714 368 V HN 0.182 nan 8.190 nan 0.000 0.487 369 D N 0.734 121.073 120.400 -0.101 0.000 2.348 369 D HA 0.169 4.819 4.640 0.017 0.000 0.216 369 D C 0.845 176.985 176.300 -0.267 0.000 0.970 369 D CA 0.548 54.436 54.000 -0.186 0.000 0.889 369 D CB -0.090 40.564 40.800 -0.243 0.000 0.912 369 D HN 0.461 nan 8.370 nan 0.000 0.524 370 L N 0.577 121.643 121.223 -0.261 0.000 2.439 370 L HA 0.224 4.575 4.340 0.017 0.000 0.259 370 L C 1.201 177.944 176.870 -0.212 0.000 1.129 370 L CA -0.716 53.970 54.840 -0.257 0.000 0.803 370 L CB 0.798 42.660 42.059 -0.328 0.000 1.161 370 L HN -0.084 nan 8.230 nan 0.000 0.462 371 T N -1.452 113.015 114.554 -0.146 0.000 2.860 371 T HA 0.099 4.460 4.350 0.017 0.000 0.299 371 T C 0.958 175.612 174.700 -0.076 0.000 1.045 371 T CA -0.625 61.421 62.100 -0.089 0.000 1.071 371 T CB 0.945 69.784 68.868 -0.047 0.000 0.985 371 T HN 0.486 nan 8.240 nan 0.000 0.537 372 L N 0.939 122.140 121.223 -0.036 0.000 2.013 372 L HA -0.156 4.195 4.340 0.017 0.000 0.212 372 L C 2.618 179.496 176.870 0.015 0.000 1.073 372 L CA 2.183 57.013 54.840 -0.017 0.000 0.753 372 L CB -1.251 40.812 42.059 0.006 0.000 0.890 372 L HN 0.988 nan 8.230 nan 0.000 0.432 373 H N -0.533 118.512 119.070 -0.042 0.000 2.319 373 H HA -0.190 4.376 4.556 0.017 0.000 0.297 373 H C 1.646 176.970 175.328 -0.006 0.000 1.097 373 H CA 2.282 58.317 56.048 -0.021 0.000 1.285 373 H CB -0.060 29.679 29.762 -0.037 0.000 1.368 373 H HN 0.422 nan 8.280 nan 0.000 0.495 374 D N 0.458 120.934 120.400 0.126 0.000 2.117 374 D HA -0.110 4.540 4.640 0.017 0.000 0.198 374 D C 2.535 178.812 176.300 -0.039 0.000 0.982 374 D CA 0.801 54.839 54.000 0.064 0.000 0.828 374 D CB -0.319 40.492 40.800 0.017 0.000 0.967 374 D HN 0.537 nan 8.370 nan 0.000 0.464 375 Q N 0.192 119.891 119.800 -0.167 0.000 2.061 375 Q HA -0.110 4.240 4.340 0.017 0.000 0.204 375 Q C 2.341 178.409 176.000 0.114 0.000 0.984 375 Q CA 0.959 56.628 55.803 -0.223 0.000 0.846 375 Q CB -0.047 28.518 28.738 -0.288 0.000 0.902 375 Q HN 0.152 nan 8.270 nan 0.000 0.421 376 V N 0.192 120.131 119.914 0.042 0.000 2.295 376 V HA -0.295 3.836 4.120 0.017 0.000 0.246 376 V C 2.135 178.261 176.094 0.055 0.000 1.049 376 V CA 2.309 64.638 62.300 0.048 0.000 1.024 376 V CB -0.664 31.144 31.823 -0.024 0.000 0.648 376 V HN 0.437 nan 8.190 nan 0.000 0.447 377 H N -0.011 119.000 119.070 -0.098 0.000 2.319 377 H HA -0.137 4.427 4.556 0.014 0.000 0.299 377 H C 2.050 177.401 175.328 0.038 0.000 1.092 377 H CA 2.046 58.047 56.048 -0.078 0.000 1.302 377 H CB -0.271 29.407 29.762 -0.139 0.000 1.373 377 H HN 0.314 nan 8.280 nan 0.000 0.497 378 L N -0.418 120.836 121.223 0.052 0.000 2.017 378 L HA -0.188 4.163 4.340 0.017 0.000 0.208 378 L C 2.604 179.546 176.870 0.121 0.000 1.073 378 L CA 1.245 56.133 54.840 0.080 0.000 0.745 378 L CB -0.493 41.729 42.059 0.272 0.000 0.894 378 L HN 0.308 nan 8.230 nan 0.000 0.432 379 L N -0.541 120.802 121.223 0.201 0.000 2.046 379 L HA -0.207 4.143 4.340 0.017 0.000 0.208 379 L C 2.547 179.575 176.870 0.262 0.000 1.077 379 L CA 1.243 56.214 54.840 0.219 0.000 0.747 379 L CB -0.438 41.746 42.059 0.209 0.000 0.896 379 L HN 0.274 nan 8.230 nan 0.000 0.432 380 E N -0.785 119.520 120.200 0.176 0.000 2.110 380 E HA -0.230 4.130 4.350 0.017 0.000 0.193 380 E C 2.268 179.060 176.600 0.320 0.000 0.988 380 E CA 1.582 58.127 56.400 0.242 0.000 0.804 380 E CB -0.118 29.618 29.700 0.059 0.000 0.745 380 E HN 0.564 nan 8.360 nan 0.000 0.458 381 C N -0.071 119.264 119.300 0.057 0.000 2.467 381 C HA 0.102 4.573 4.460 0.017 0.000 0.279 381 C C 2.505 177.563 174.990 0.115 0.000 1.347 381 C CA 0.666 59.708 59.018 0.040 0.000 1.748 381 C CB -0.378 27.263 27.740 -0.164 0.000 1.977 381 C HN 0.442 nan 8.230 nan 0.000 0.501 382 A N 0.551 123.438 122.820 0.112 0.000 2.303 382 A HA 0.094 4.424 4.320 0.017 0.000 0.217 382 A C 1.858 179.476 177.584 0.055 0.000 1.205 382 A CA 0.052 52.126 52.037 0.062 0.000 0.875 382 A CB -0.642 18.412 19.000 0.089 0.000 0.910 382 A HN 0.835 nan 8.150 nan 0.000 0.501 383 W N -0.451 120.900 121.300 0.084 0.000 2.321 383 W HA -0.227 4.443 4.660 0.018 0.000 0.306 383 W C 1.114 177.657 176.519 0.039 0.000 1.217 383 W CA 1.372 58.757 57.345 0.066 0.000 1.257 383 W CB -0.994 28.512 29.460 0.076 0.000 1.145 383 W HN 0.301 nan 8.180 nan 0.000 0.509 384 L N 1.768 122.429 121.223 -0.935 0.000 2.131 384 L HA -0.035 4.316 4.340 0.017 0.000 0.206 384 L C 2.569 179.240 176.870 -0.333 0.000 1.087 384 L CA 1.980 56.314 54.840 -0.843 0.000 0.767 384 L CB -0.976 40.337 42.059 -1.244 0.000 0.917 384 L HN -0.033 nan 8.230 nan 0.000 0.441 385 E N -0.431 119.615 120.200 -0.257 0.000 2.077 385 E HA -0.230 4.130 4.350 0.017 0.000 0.193 385 E C 2.250 178.819 176.600 -0.052 0.000 0.989 385 E CA 1.651 57.984 56.400 -0.111 0.000 0.800 385 E CB -0.171 29.490 29.700 -0.066 0.000 0.746 385 E HN 0.534 nan 8.360 nan 0.000 0.452 386 I N 0.835 121.380 120.570 -0.041 0.000 2.252 386 I HA -0.260 3.920 4.170 0.017 0.000 0.245 386 I C 2.277 178.367 176.117 -0.046 0.000 1.102 386 I CA 0.853 62.122 61.300 -0.053 0.000 1.385 386 I CB -0.117 37.860 38.000 -0.038 0.000 1.064 386 I HN 0.121 nan 8.210 nan 0.000 0.414 387 L N -0.285 120.940 121.223 0.003 0.000 2.056 387 L HA -0.220 4.131 4.340 0.017 0.000 0.207 387 L C 2.628 179.494 176.870 -0.006 0.000 1.078 387 L CA 1.432 56.289 54.840 0.028 0.000 0.749 387 L CB -0.377 41.750 42.059 0.113 0.000 0.901 387 L HN 0.279 nan 8.230 nan 0.000 0.433 388 M N -0.780 118.807 119.600 -0.023 0.000 2.132 388 M HA -0.235 4.255 4.480 0.017 0.000 0.263 388 M C 2.354 178.670 176.300 0.027 0.000 1.065 388 M CA 1.772 57.057 55.300 -0.025 0.000 1.122 388 M CB -0.268 32.313 32.600 -0.033 0.000 1.365 388 M HN 0.221 nan 8.290 nan 0.000 0.411 389 I N 0.171 120.790 120.570 0.081 0.000 2.493 389 I HA -0.143 4.038 4.170 0.017 0.000 0.254 389 I C 2.154 178.433 176.117 0.270 0.000 1.160 389 I CA 1.120 62.549 61.300 0.214 0.000 1.445 389 I CB -0.249 37.883 38.000 0.221 0.000 1.086 389 I HN 0.271 nan 8.210 nan 0.000 0.433 390 G N 0.944 109.841 108.800 0.161 0.000 2.402 390 G HA2 -0.269 3.702 3.960 0.017 0.000 0.216 390 G HA3 -0.269 3.702 3.960 0.017 0.000 0.216 390 G C 1.529 176.443 174.900 0.022 0.000 1.162 390 G CA 0.717 45.908 45.100 0.152 0.000 0.777 390 G HN 0.379 nan 8.290 nan 0.000 0.539 391 L N 0.926 122.110 121.223 -0.064 0.000 2.017 391 L HA 0.012 4.362 4.340 0.017 0.000 0.208 391 L C 2.857 179.618 176.870 -0.182 0.000 1.073 391 L CA 1.467 56.178 54.840 -0.214 0.000 0.745 391 L CB -0.591 41.254 42.059 -0.357 0.000 0.894 391 L HN 0.067 nan 8.230 nan 0.000 0.432 392 V N -0.566 119.312 119.914 -0.059 0.000 2.407 392 V HA -0.322 3.809 4.120 0.017 0.000 0.248 392 V C 2.206 178.316 176.094 0.027 0.000 1.055 392 V CA 2.195 64.507 62.300 0.020 0.000 1.049 392 V CB -0.973 30.967 31.823 0.196 0.000 0.662 392 V HN 0.762 nan 8.190 nan 0.000 0.455 393 W N 2.536 123.702 121.300 -0.224 0.000 2.354 393 W HA -0.232 4.437 4.660 0.017 0.000 0.315 393 W C 2.611 178.905 176.519 -0.375 0.000 1.206 393 W CA 2.092 59.145 57.345 -0.487 0.000 1.290 393 W CB -0.172 28.570 29.460 -1.196 0.000 1.152 393 W HN 0.292 nan 8.180 nan 0.000 0.489 394 R N 0.218 120.443 120.500 -0.458 0.000 2.280 394 R HA 0.026 4.376 4.340 0.017 0.000 0.207 394 R C 1.715 177.812 176.300 -0.339 0.000 1.043 394 R CA 1.417 57.228 56.100 -0.482 0.000 1.006 394 R CB -0.748 29.390 30.300 -0.270 0.000 0.885 394 R HN -0.085 nan 8.270 nan 0.000 0.467 395 S N 0.853 116.383 115.700 -0.284 0.000 2.558 395 S HA 0.134 4.614 4.470 0.017 0.000 0.217 395 S C 1.601 176.124 174.600 -0.130 0.000 0.975 395 S CA 0.214 58.304 58.200 -0.184 0.000 0.912 395 S CB 0.013 63.088 63.200 -0.208 0.000 0.776 395 S HN 0.252 nan 8.310 nan 0.000 0.526 396 M N 1.233 120.684 119.600 -0.249 0.000 2.202 396 M HA -0.133 4.357 4.480 0.017 0.000 0.262 396 M C 1.785 177.957 176.300 -0.214 0.000 1.063 396 M CA 1.397 56.554 55.300 -0.238 0.000 1.097 396 M CB -0.306 32.056 32.600 -0.396 0.000 1.382 396 M HN 0.312 nan 8.290 nan 0.000 0.413 397 E N -1.059 119.000 120.200 -0.236 0.000 2.347 397 E HA -0.120 4.241 4.350 0.017 0.000 0.196 397 E C -0.161 176.173 176.600 -0.445 0.000 1.008 397 E CA 0.627 56.832 56.400 -0.325 0.000 0.852 397 E CB 0.008 29.479 29.700 -0.382 0.000 0.783 397 E HN 0.606 nan 8.360 nan 0.000 0.505 398 H N -0.148 118.833 119.070 -0.149 0.000 2.360 398 H HA 0.241 4.808 4.556 0.017 0.000 0.233 398 H C -2.536 172.739 175.328 -0.089 0.000 1.473 398 H CA -2.444 53.541 56.048 -0.105 0.000 1.352 398 H CB 0.102 29.805 29.762 -0.097 0.000 1.493 398 H HN -0.026 nan 8.280 nan 0.000 0.533 399 P HA -0.015 nan 4.420 nan 0.000 0.261 399 P C 1.223 178.525 177.300 0.002 0.000 1.173 399 P CA 1.521 64.608 63.100 -0.021 0.000 0.760 399 P CB 0.705 32.384 31.700 -0.037 0.000 0.783 400 G N 1.744 110.543 108.800 -0.002 0.000 2.199 400 G HA2 -0.250 3.720 3.960 0.017 0.000 0.254 400 G HA3 -0.250 3.720 3.960 0.017 0.000 0.254 400 G C 0.018 174.930 174.900 0.020 0.000 0.982 400 G CA 0.127 45.234 45.100 0.011 0.000 0.632 400 G HN 0.566 nan 8.290 nan 0.000 0.529 401 K N -0.668 119.738 120.400 0.009 0.000 2.444 401 K HA 0.775 5.106 4.320 0.017 0.000 0.252 401 K C -0.657 175.888 176.600 -0.092 0.000 0.993 401 K CA -0.967 55.317 56.287 -0.006 0.000 0.847 401 K CB 2.071 34.584 32.500 0.022 0.000 1.340 401 K HN 0.066 nan 8.250 nan 0.000 0.446 402 L N 2.631 123.767 121.223 -0.145 0.000 2.298 402 L HA 0.336 4.686 4.340 0.017 0.000 0.284 402 L C -0.823 175.880 176.870 -0.278 0.000 1.013 402 L CA -0.943 53.706 54.840 -0.318 0.000 0.824 402 L CB 1.178 42.909 42.059 -0.547 0.000 1.221 402 L HN 0.333 nan 8.230 nan 0.000 0.418 403 L N 3.600 124.615 121.223 -0.347 0.000 2.375 403 L HA 0.232 4.583 4.340 0.017 0.000 0.276 403 L C 0.499 177.202 176.870 -0.277 0.000 1.162 403 L CA 0.491 55.150 54.840 -0.302 0.000 0.991 403 L CB -0.151 41.664 42.059 -0.407 0.000 1.315 403 L HN 0.395 nan 8.230 nan 0.000 0.431 404 F N 2.621 122.471 119.950 -0.167 0.000 2.186 404 F HA 0.141 4.678 4.527 0.016 0.000 0.299 404 F C 1.427 177.150 175.800 -0.129 0.000 1.090 404 F CA 1.045 58.967 58.000 -0.130 0.000 1.307 404 F CB -0.114 38.825 39.000 -0.100 0.000 1.019 404 F HN 0.569 nan 8.300 nan 0.000 0.489 405 A N -1.813 121.027 122.820 0.033 0.000 2.610 405 A HA 0.500 4.830 4.320 0.017 0.000 0.291 405 A C -2.125 175.391 177.584 -0.113 0.000 1.086 405 A CA -1.058 50.930 52.037 -0.083 0.000 0.677 405 A CB 0.323 19.305 19.000 -0.030 0.000 1.278 405 A HN -0.162 nan 8.150 nan 0.000 0.414 406 P HA -0.133 nan 4.420 nan 0.000 0.218 406 P C 0.654 177.983 177.300 0.049 0.000 1.146 406 P CA 1.806 64.841 63.100 -0.109 0.000 0.813 406 P CB 0.075 31.679 31.700 -0.161 0.000 0.778 407 N N -1.030 117.754 118.700 0.139 0.000 2.251 407 N HA 0.103 4.853 4.740 0.017 0.000 0.217 407 N C -0.184 175.415 175.510 0.147 0.000 1.124 407 N CA -0.031 53.129 53.050 0.184 0.000 0.843 407 N CB -0.124 38.530 38.487 0.279 0.000 1.024 407 N HN 0.073 nan 8.380 nan 0.000 0.501 408 L N 0.676 121.961 121.223 0.103 0.000 2.457 408 L HA 0.436 4.787 4.340 0.017 0.000 0.259 408 L C -1.723 175.219 176.870 0.120 0.000 1.377 408 L CA -0.661 54.252 54.840 0.122 0.000 0.887 408 L CB 0.964 43.078 42.059 0.092 0.000 1.085 408 L HN 0.047 nan 8.230 nan 0.000 0.509 409 L N 3.310 124.585 121.223 0.086 0.000 2.262 409 L HA 0.607 4.957 4.340 0.017 0.000 0.288 409 L C -1.063 175.881 176.870 0.123 0.000 1.035 409 L CA 0.079 54.940 54.840 0.034 0.000 0.820 409 L CB 0.822 42.845 42.059 -0.059 0.000 1.204 409 L HN 0.389 nan 8.230 nan 0.000 0.424 410 L N 3.575 124.905 121.223 0.178 0.000 2.334 410 L HA 0.602 4.952 4.340 0.017 0.000 0.270 410 L C -0.517 176.471 176.870 0.196 0.000 1.018 410 L CA -1.000 53.984 54.840 0.241 0.000 0.811 410 L CB 1.816 44.091 42.059 0.359 0.000 1.271 410 L HN 0.625 nan 8.230 nan 0.000 0.443 411 D N -1.044 119.493 120.400 0.229 0.000 2.392 411 D HA 0.281 4.931 4.640 0.017 0.000 0.246 411 D C 0.728 177.203 176.300 0.292 0.000 1.013 411 D CA -0.923 53.192 54.000 0.192 0.000 0.993 411 D CB 1.209 42.087 40.800 0.130 0.000 1.219 411 D HN 0.370 nan 8.370 nan 0.000 0.538 412 R N 0.055 120.697 120.500 0.236 0.000 2.103 412 R HA -0.200 4.151 4.340 0.017 0.000 0.242 412 R C 1.173 177.566 176.300 0.155 0.000 1.142 412 R CA 1.481 57.735 56.100 0.258 0.000 0.960 412 R CB -0.324 30.067 30.300 0.152 0.000 0.858 412 R HN 0.472 nan 8.270 nan 0.000 0.439 413 N N 0.842 119.607 118.700 0.108 0.000 2.149 413 N HA -0.196 4.555 4.740 0.017 0.000 0.188 413 N C 1.587 177.126 175.510 0.048 0.000 1.019 413 N CA 1.418 54.503 53.050 0.058 0.000 0.857 413 N CB -0.211 38.307 38.487 0.051 0.000 0.997 413 N HN 0.482 nan 8.380 nan 0.000 0.426 414 Q N -0.273 119.592 119.800 0.109 0.000 2.437 414 Q HA 0.024 4.374 4.340 0.017 0.000 0.210 414 Q C 1.889 177.883 176.000 -0.009 0.000 0.972 414 Q CA 0.729 56.605 55.803 0.122 0.000 0.903 414 Q CB -0.057 28.828 28.738 0.246 0.000 0.967 414 Q HN 0.379 nan 8.270 nan 0.000 0.486 415 G N 0.793 109.489 108.800 -0.174 0.000 2.511 415 G HA2 -0.091 3.880 3.960 0.017 0.000 0.217 415 G HA3 -0.091 3.880 3.960 0.017 0.000 0.217 415 G C 0.502 175.134 174.900 -0.447 0.000 1.133 415 G CA -0.008 44.605 45.100 -0.812 0.000 0.792 415 G HN 0.128 nan 8.290 nan 0.000 0.539 419 E N 3.466 123.685 120.200 0.032 0.000 2.414 419 E HA 0.437 4.797 4.350 0.017 0.000 0.263 419 E C 1.115 177.802 176.600 0.146 0.000 1.000 419 E CA 0.499 56.929 56.400 0.049 0.000 0.914 419 E CB 0.776 30.501 29.700 0.041 0.000 0.948 419 E HN 1.639 nan 8.360 nan 0.000 0.444 420 G N 3.226 112.057 108.800 0.052 0.000 2.205 420 G HA2 -0.374 3.596 3.960 0.017 0.000 0.261 420 G HA3 -0.374 3.596 3.960 0.017 0.000 0.261 420 G C 0.602 175.324 174.900 -0.297 0.000 0.980 420 G CA 0.569 45.677 45.100 0.014 0.000 0.632 420 G HN 0.578 nan 8.290 nan 0.000 0.533 421 M N 0.424 119.844 119.600 -0.301 0.000 2.334 421 M HA 0.416 4.906 4.480 0.017 0.000 0.266 421 M C 2.327 178.408 176.300 -0.365 0.000 1.082 421 M CA 1.925 56.963 55.300 -0.436 0.000 1.141 421 M CB -0.243 32.111 32.600 -0.410 0.000 1.380 421 M HN 0.449 nan 8.290 nan 0.000 0.440 422 V N 0.374 120.114 119.914 -0.290 0.000 2.392 422 V HA -0.261 3.870 4.120 0.017 0.000 0.249 422 V C 1.802 177.876 176.094 -0.034 0.000 1.059 422 V CA 2.199 64.390 62.300 -0.182 0.000 1.051 422 V CB -0.392 31.363 31.823 -0.112 0.000 0.658 422 V HN 0.494 nan 8.190 nan 0.000 0.455 423 E N 0.254 120.425 120.200 -0.049 0.000 2.110 423 E HA -0.134 4.226 4.350 0.017 0.000 0.193 423 E C 1.913 178.532 176.600 0.031 0.000 0.988 423 E CA 1.833 58.231 56.400 -0.003 0.000 0.804 423 E CB -0.322 29.368 29.700 -0.017 0.000 0.745 423 E HN 0.699 nan 8.360 nan 0.000 0.458 424 I N -0.547 120.034 120.570 0.019 0.000 2.286 424 I HA -0.174 4.007 4.170 0.017 0.000 0.245 424 I C 1.862 178.111 176.117 0.220 0.000 1.104 424 I CA 0.756 62.105 61.300 0.082 0.000 1.397 424 I CB -0.235 37.791 38.000 0.043 0.000 1.072 424 I HN 0.063 nan 8.210 nan 0.000 0.417 425 F N 1.308 121.252 119.950 -0.011 0.000 2.126 425 F HA -0.281 4.255 4.527 0.016 0.000 0.299 425 F C 2.376 178.179 175.800 0.005 0.000 1.096 425 F CA 0.946 58.958 58.000 0.021 0.000 1.255 425 F CB -0.165 38.861 39.000 0.042 0.000 0.997 425 F HN 0.150 nan 8.300 nan 0.000 0.479 426 D N 0.070 120.589 120.400 0.199 0.000 2.144 426 D HA -0.168 4.482 4.640 0.017 0.000 0.200 426 D C 2.244 178.576 176.300 0.053 0.000 0.978 426 D CA 1.278 55.338 54.000 0.100 0.000 0.833 426 D CB -0.217 40.627 40.800 0.074 0.000 0.961 426 D HN 0.328 nan 8.370 nan 0.000 0.470 427 M N 0.081 119.715 119.600 0.058 0.000 2.132 427 M HA -0.090 4.401 4.480 0.017 0.000 0.263 427 M C 2.359 178.659 176.300 -0.000 0.000 1.065 427 M CA 0.908 56.230 55.300 0.037 0.000 1.122 427 M CB -0.148 32.492 32.600 0.068 0.000 1.365 427 M HN -0.023 nan 8.290 nan 0.000 0.411 428 L N -0.000 121.220 121.223 -0.004 0.000 2.056 428 L HA -0.199 4.151 4.340 0.017 0.000 0.207 428 L C 2.342 179.166 176.870 -0.078 0.000 1.078 428 L CA 1.087 55.892 54.840 -0.058 0.000 0.749 428 L CB -0.592 41.399 42.059 -0.113 0.000 0.901 428 L HN 0.310 nan 8.230 nan 0.000 0.433 429 L N -0.501 120.686 121.223 -0.060 0.000 2.083 429 L HA -0.191 4.160 4.340 0.017 0.000 0.209 429 L C 2.819 179.655 176.870 -0.056 0.000 1.083 429 L CA 1.104 55.910 54.840 -0.056 0.000 0.752 429 L CB -0.659 41.389 42.059 -0.019 0.000 0.899 429 L HN 0.248 nan 8.230 nan 0.000 0.433 430 A N -0.592 122.195 122.820 -0.055 0.000 1.930 430 A HA -0.155 4.175 4.320 0.017 0.000 0.217 430 A C 2.340 179.843 177.584 -0.135 0.000 1.175 430 A CA 2.051 54.039 52.037 -0.080 0.000 0.627 430 A CB -0.737 18.219 19.000 -0.074 0.000 0.815 430 A HN 0.377 nan 8.150 nan 0.000 0.443 431 T N -0.639 113.824 114.554 -0.153 0.000 2.777 431 T HA -0.116 4.244 4.350 0.017 0.000 0.266 431 T C 2.251 176.800 174.700 -0.252 0.000 1.040 431 T CA 1.619 63.558 62.100 -0.267 0.000 1.141 431 T CB -0.304 68.436 68.868 -0.213 0.000 0.868 431 T HN 0.502 nan 8.240 nan 0.000 0.444 432 S N 0.766 116.414 115.700 -0.086 0.000 2.368 432 S HA -0.127 4.353 4.470 0.017 0.000 0.225 432 S C 2.368 176.971 174.600 0.006 0.000 1.030 432 S CA 1.678 59.890 58.200 0.019 0.000 0.999 432 S CB -0.592 62.592 63.200 -0.026 0.000 0.844 432 S HN 0.442 nan 8.310 nan 0.000 0.459 433 S N 0.795 116.468 115.700 -0.045 0.000 2.368 433 S HA -0.127 4.354 4.470 0.017 0.000 0.225 433 S C 2.036 176.614 174.600 -0.038 0.000 1.030 433 S CA 1.618 59.795 58.200 -0.038 0.000 0.999 433 S CB -0.495 62.676 63.200 -0.049 0.000 0.844 433 S HN 0.560 nan 8.310 nan 0.000 0.459 434 R N 0.347 120.786 120.500 -0.101 0.000 2.081 434 R HA 0.027 4.378 4.340 0.017 0.000 0.235 434 R C 1.728 178.020 176.300 -0.013 0.000 1.131 434 R CA 1.845 57.870 56.100 -0.125 0.000 0.960 434 R CB -1.238 28.898 30.300 -0.274 0.000 0.856 434 R HN 0.457 nan 8.270 nan 0.000 0.436 435 F N 0.557 120.509 119.950 0.003 0.000 2.186 435 F HA 0.078 4.615 4.527 0.018 0.000 0.299 435 F C 2.453 178.264 175.800 0.018 0.000 1.090 435 F CA 1.425 59.448 58.000 0.039 0.000 1.307 435 F CB -0.733 38.313 39.000 0.077 0.000 1.019 435 F HN 0.099 nan 8.300 nan 0.000 0.489 436 R N -0.357 120.247 120.500 0.174 0.000 2.081 436 R HA -0.177 4.173 4.340 0.017 0.000 0.235 436 R C 2.072 178.400 176.300 0.048 0.000 1.131 436 R CA 1.491 57.627 56.100 0.059 0.000 0.960 436 R CB -0.110 30.190 30.300 -0.001 0.000 0.856 436 R HN 0.058 nan 8.270 nan 0.000 0.436 437 M N -0.114 119.512 119.600 0.043 0.000 2.229 437 M HA -0.089 4.402 4.480 0.017 0.000 0.264 437 M C 2.017 178.345 176.300 0.047 0.000 1.063 437 M CA 1.475 56.791 55.300 0.028 0.000 1.114 437 M CB -0.520 32.085 32.600 0.008 0.000 1.387 437 M HN 0.272 nan 8.290 nan 0.000 0.420 438 M N -0.710 118.942 119.600 0.088 0.000 2.562 438 M HA -0.050 4.441 4.480 0.017 0.000 0.257 438 M C 0.241 176.598 176.300 0.095 0.000 1.099 438 M CA 0.210 55.570 55.300 0.101 0.000 1.099 438 M CB -0.443 32.256 32.600 0.165 0.000 1.427 438 M HN 0.340 nan 8.290 nan 0.000 0.489 439 N N 1.479 120.234 118.700 0.091 0.000 2.756 439 N HA -0.165 4.586 4.740 0.017 0.000 0.248 439 N C -0.806 174.765 175.510 0.100 0.000 1.062 439 N CA 0.052 53.144 53.050 0.071 0.000 0.696 439 N CB -1.207 37.306 38.487 0.043 0.000 0.946 439 N HN 0.260 nan 8.380 nan 0.000 0.548 440 L N 0.569 121.879 121.223 0.144 0.000 2.540 440 L HA 0.118 4.469 4.340 0.017 0.000 0.276 440 L C 0.503 177.504 176.870 0.217 0.000 1.212 440 L CA 0.842 55.771 54.840 0.149 0.000 0.893 440 L CB 0.488 42.598 42.059 0.085 0.000 1.138 440 L HN 0.240 nan 8.230 nan 0.000 0.491 441 Q N 3.308 123.190 119.800 0.137 0.000 2.227 441 Q HA 0.289 4.640 4.340 0.017 0.000 0.245 441 Q C 1.042 177.079 176.000 0.062 0.000 0.926 441 Q CA 0.368 56.260 55.803 0.150 0.000 0.895 441 Q CB 1.366 30.148 28.738 0.072 0.000 1.230 441 Q HN 0.885 nan 8.270 nan 0.000 0.450 442 G N 1.506 110.376 108.800 0.116 0.000 2.442 442 G HA2 -0.291 3.679 3.960 0.017 0.000 0.219 442 G HA3 -0.291 3.679 3.960 0.017 0.000 0.219 442 G C 0.973 175.783 174.900 -0.149 0.000 1.141 442 G CA 0.880 45.894 45.100 -0.144 0.000 0.763 442 G HN 0.560 nan 8.290 nan 0.000 0.554 443 E N 0.578 120.747 120.200 -0.051 0.000 2.106 443 E HA -0.029 4.332 4.350 0.017 0.000 0.192 443 E C 2.439 178.989 176.600 -0.084 0.000 0.984 443 E CA 1.168 57.538 56.400 -0.050 0.000 0.806 443 E CB -0.104 29.593 29.700 -0.005 0.000 0.750 443 E HN 0.615 nan 8.360 nan 0.000 0.458 444 E N -0.253 119.900 120.200 -0.079 0.000 2.107 444 E HA -0.140 4.220 4.350 0.017 0.000 0.191 444 E C 1.768 178.268 176.600 -0.166 0.000 0.982 444 E CA 0.636 56.986 56.400 -0.084 0.000 0.809 444 E CB -0.194 29.483 29.700 -0.039 0.000 0.756 444 E HN 0.230 nan 8.360 nan 0.000 0.459 445 F N 2.195 121.884 119.950 -0.434 0.000 2.095 445 F HA -0.234 4.303 4.527 0.017 0.000 0.298 445 F C 2.206 177.742 175.800 -0.439 0.000 1.104 445 F CA 1.595 59.224 58.000 -0.617 0.000 1.232 445 F CB -0.517 37.708 39.000 -1.291 0.000 0.987 445 F HN -0.088 nan 8.300 nan 0.000 0.475 446 V N -1.584 117.939 119.914 -0.652 0.000 2.490 446 V HA -0.256 3.875 4.120 0.017 0.000 0.250 446 V C 2.376 178.265 176.094 -0.341 0.000 1.061 446 V CA 1.734 63.694 62.300 -0.568 0.000 1.064 446 V CB -1.973 29.710 31.823 -0.235 0.000 0.670 446 V HN 0.526 nan 8.190 nan 0.000 0.461 447 C N 0.212 119.367 119.300 -0.241 0.000 2.453 447 C HA 0.054 4.524 4.460 0.017 0.000 0.277 447 C C 2.761 177.664 174.990 -0.145 0.000 1.262 447 C CA 1.062 59.997 59.018 -0.138 0.000 1.718 447 C CB -1.167 26.522 27.740 -0.085 0.000 2.031 447 C HN 0.595 nan 8.230 nan 0.000 0.480 448 L N 0.819 121.923 121.223 -0.197 0.000 2.042 448 L HA -0.209 4.142 4.340 0.017 0.000 0.210 448 L C 2.652 179.426 176.870 -0.160 0.000 1.076 448 L CA 1.711 56.468 54.840 -0.139 0.000 0.749 448 L CB -0.721 41.270 42.059 -0.113 0.000 0.893 448 L HN 0.401 nan 8.230 nan 0.000 0.432 449 K N -0.200 119.991 120.400 -0.349 0.000 2.097 449 K HA -0.152 4.178 4.320 0.017 0.000 0.206 449 K C 2.218 178.837 176.600 0.032 0.000 1.049 449 K CA 1.610 57.728 56.287 -0.282 0.000 0.933 449 K CB 0.061 32.171 32.500 -0.649 0.000 0.717 449 K HN 0.131 nan 8.250 nan 0.000 0.442 450 S N 0.786 116.524 115.700 0.062 0.000 2.383 450 S HA -0.050 4.430 4.470 0.017 0.000 0.227 450 S C 1.800 176.425 174.600 0.041 0.000 1.026 450 S CA 0.998 59.258 58.200 0.100 0.000 0.981 450 S CB -0.155 63.050 63.200 0.009 0.000 0.818 450 S HN 0.268 nan 8.310 nan 0.000 0.472 451 I N 1.248 121.823 120.570 0.009 0.000 2.286 451 I HA -0.177 4.003 4.170 0.017 0.000 0.248 451 I C 1.983 178.119 176.117 0.032 0.000 1.115 451 I CA 1.118 62.426 61.300 0.013 0.000 1.392 451 I CB -0.346 37.657 38.000 0.006 0.000 1.065 451 I HN 0.261 nan 8.210 nan 0.000 0.418 452 I N 0.155 120.749 120.570 0.039 0.000 2.179 452 I HA -0.315 3.865 4.170 0.017 0.000 0.242 452 I C 2.548 178.708 176.117 0.072 0.000 1.088 452 I CA 1.236 62.566 61.300 0.049 0.000 1.357 452 I CB -0.307 37.717 38.000 0.039 0.000 1.051 452 I HN 0.241 nan 8.210 nan 0.000 0.409 453 L N 0.868 122.160 121.223 0.115 0.000 2.012 453 L HA -0.206 4.144 4.340 0.017 0.000 0.210 453 L C 2.215 179.149 176.870 0.107 0.000 1.073 453 L CA 2.001 56.916 54.840 0.125 0.000 0.748 453 L CB -0.479 41.642 42.059 0.104 0.000 0.891 453 L HN 0.144 nan 8.230 nan 0.000 0.431 454 L N -0.803 120.469 121.223 0.081 0.000 2.313 454 L HA -0.045 4.306 4.340 0.017 0.000 0.214 454 L C 2.073 178.961 176.870 0.030 0.000 1.119 454 L CA 1.065 55.950 54.840 0.076 0.000 0.809 454 L CB -0.536 41.553 42.059 0.049 0.000 0.933 454 L HN 0.416 nan 8.230 nan 0.000 0.449 455 N N -0.588 118.122 118.700 0.017 0.000 2.387 455 N HA -0.084 4.666 4.740 0.017 0.000 0.176 455 N C 1.867 177.356 175.510 -0.034 0.000 1.022 455 N CA 0.822 53.857 53.050 -0.024 0.000 0.883 455 N CB 0.231 38.717 38.487 -0.001 0.000 1.019 455 N HN -0.039 nan 8.380 nan 0.000 0.435 456 S N -0.922 114.782 115.700 0.008 0.000 2.372 456 S HA -0.105 4.376 4.470 0.017 0.000 0.227 456 S C 1.625 176.228 174.600 0.004 0.000 1.044 456 S CA 1.526 59.735 58.200 0.015 0.000 1.050 456 S CB -0.723 62.491 63.200 0.024 0.000 0.901 456 S HN 0.615 nan 8.310 nan 0.000 0.447 457 G N -0.206 108.583 108.800 -0.017 0.000 3.126 457 G HA2 0.176 4.147 3.960 0.017 0.000 0.224 457 G HA3 0.176 4.147 3.960 0.017 0.000 0.224 457 G C 1.005 175.964 174.900 0.097 0.000 1.142 457 G CA -0.033 45.062 45.100 -0.008 0.000 0.759 457 G HN 0.353 nan 8.290 nan 0.000 0.550 458 V N 0.143 120.022 119.914 -0.059 0.000 2.660 458 V HA -0.130 4.000 4.120 0.017 0.000 0.257 458 V C 1.332 177.297 176.094 -0.215 0.000 1.088 458 V CA 1.342 63.529 62.300 -0.190 0.000 1.106 458 V CB -0.385 31.215 31.823 -0.372 0.000 0.686 458 V HN 0.497 nan 8.190 nan 0.000 0.481 459 Y N 0.453 120.836 120.300 0.138 0.000 2.658 459 Y HA 0.370 4.928 4.550 0.014 0.000 0.276 459 Y C 0.941 176.903 175.900 0.103 0.000 1.167 459 Y CA -0.227 57.938 58.100 0.108 0.000 1.230 459 Y CB -0.364 38.154 38.460 0.096 0.000 1.144 459 Y HN 0.421 nan 8.280 nan 0.000 0.529 473 D N -0.457 119.862 120.400 -0.135 0.000 2.117 473 D HA -0.221 4.429 4.640 0.017 0.000 0.198 473 D C 1.672 177.982 176.300 0.015 0.000 0.982 473 D CA 1.762 55.742 54.000 -0.034 0.000 0.828 473 D CB -0.730 40.083 40.800 0.021 0.000 0.967 473 D HN 0.732 nan 8.370 nan 0.000 0.464 474 H N 0.049 119.082 119.070 -0.061 0.000 2.293 474 H HA -0.059 4.507 4.556 0.017 0.000 0.300 474 H C 2.428 177.742 175.328 -0.023 0.000 1.082 474 H CA 1.483 57.509 56.048 -0.037 0.000 1.308 474 H CB -0.168 29.562 29.762 -0.053 0.000 1.375 474 H HN 0.386 nan 8.280 nan 0.000 0.495 475 I N 0.303 120.783 120.570 -0.151 0.000 2.208 475 I HA -0.305 3.875 4.170 0.017 0.000 0.245 475 I C 2.461 178.553 176.117 -0.042 0.000 1.097 475 I CA 1.450 62.658 61.300 -0.153 0.000 1.363 475 I CB -0.524 37.431 38.000 -0.075 0.000 1.051 475 I HN 0.413 nan 8.210 nan 0.000 0.413 476 H N 0.080 119.102 119.070 -0.081 0.000 2.387 476 H HA -0.088 4.477 4.556 0.016 0.000 0.299 476 H C 2.406 177.696 175.328 -0.064 0.000 1.090 476 H CA 0.698 56.717 56.048 -0.050 0.000 1.332 476 H CB 0.109 29.870 29.762 -0.001 0.000 1.386 476 H HN 0.243 nan 8.280 nan 0.000 0.516 477 R N 0.240 120.761 120.500 0.035 0.000 2.115 477 R HA -0.078 4.272 4.340 0.017 0.000 0.230 477 R C 2.283 178.538 176.300 -0.076 0.000 1.111 477 R CA 0.938 57.026 56.100 -0.021 0.000 0.976 477 R CB -0.013 30.269 30.300 -0.031 0.000 0.870 477 R HN 0.147 nan 8.270 nan 0.000 0.445 478 V N 1.314 121.133 119.914 -0.159 0.000 2.453 478 V HA -0.177 3.953 4.120 0.017 0.000 0.247 478 V C 2.237 178.288 176.094 -0.072 0.000 1.048 478 V CA 1.369 63.579 62.300 -0.150 0.000 1.049 478 V CB -0.339 31.344 31.823 -0.234 0.000 0.672 478 V HN 0.263 nan 8.190 nan 0.000 0.457 479 L N -0.261 120.937 121.223 -0.042 0.000 2.093 479 L HA -0.159 4.192 4.340 0.017 0.000 0.208 479 L C 2.390 179.250 176.870 -0.017 0.000 1.085 479 L CA 1.502 56.332 54.840 -0.018 0.000 0.755 479 L CB -0.668 41.394 42.059 0.004 0.000 0.904 479 L HN 0.352 nan 8.230 nan 0.000 0.435 480 D N -0.151 120.240 120.400 -0.016 0.000 2.144 480 D HA -0.178 4.472 4.640 0.017 0.000 0.199 480 D C 2.151 178.442 176.300 -0.014 0.000 0.984 480 D CA 0.871 54.864 54.000 -0.012 0.000 0.834 480 D CB -0.031 40.764 40.800 -0.008 0.000 0.955 480 D HN 0.100 nan 8.370 nan 0.000 0.465 481 K N 1.127 121.512 120.400 -0.025 0.000 2.032 481 K HA -0.084 4.247 4.320 0.017 0.000 0.209 481 K C 2.297 178.882 176.600 -0.026 0.000 1.048 481 K CA 0.573 56.842 56.287 -0.029 0.000 0.927 481 K CB -0.538 31.937 32.500 -0.042 0.000 0.712 481 K HN 0.237 nan 8.250 nan 0.000 0.441 482 I N 0.575 121.129 120.570 -0.026 0.000 2.361 482 I HA -0.244 3.937 4.170 0.017 0.000 0.251 482 I C 2.064 178.177 176.117 -0.007 0.000 1.133 482 I CA 1.152 62.439 61.300 -0.022 0.000 1.413 482 I CB -0.394 37.591 38.000 -0.025 0.000 1.073 482 I HN 0.132 nan 8.210 nan 0.000 0.424 483 T N 0.235 114.787 114.554 -0.002 0.000 2.708 483 T HA -0.174 4.186 4.350 0.017 0.000 0.266 483 T C 1.520 176.233 174.700 0.021 0.000 1.037 483 T CA 1.566 63.673 62.100 0.011 0.000 1.146 483 T CB -0.302 68.572 68.868 0.010 0.000 0.865 483 T HN 0.327 nan 8.240 nan 0.000 0.435 484 D N 1.020 121.428 120.400 0.015 0.000 2.123 484 D HA -0.083 4.568 4.640 0.017 0.000 0.196 484 D C 2.281 178.607 176.300 0.043 0.000 0.992 484 D CA 1.306 55.321 54.000 0.025 0.000 0.833 484 D CB -0.608 40.194 40.800 0.002 0.000 0.954 484 D HN 0.349 nan 8.370 nan 0.000 0.455 485 T N 1.283 115.848 114.554 0.018 0.000 2.746 485 T HA -0.068 4.292 4.350 0.017 0.000 0.267 485 T C 2.279 177.025 174.700 0.076 0.000 1.039 485 T CA 0.459 62.578 62.100 0.031 0.000 1.142 485 T CB -0.257 68.606 68.868 -0.008 0.000 0.866 485 T HN 0.116 nan 8.240 nan 0.000 0.444 486 L N 0.424 121.674 121.223 0.045 0.000 2.017 486 L HA -0.083 4.268 4.340 0.017 0.000 0.208 486 L C 2.485 179.388 176.870 0.056 0.000 1.073 486 L CA 0.926 55.790 54.840 0.041 0.000 0.745 486 L CB -0.483 41.592 42.059 0.027 0.000 0.894 486 L HN 0.235 nan 8.230 nan 0.000 0.432 487 I N -0.642 119.967 120.570 0.065 0.000 2.226 487 I HA -0.318 3.863 4.170 0.017 0.000 0.245 487 I C 2.504 178.662 176.117 0.068 0.000 1.100 487 I CA 1.645 62.981 61.300 0.060 0.000 1.374 487 I CB -1.288 36.750 38.000 0.064 0.000 1.057 487 I HN 0.367 nan 8.210 nan 0.000 0.413 488 H N 1.341 120.414 119.070 0.005 0.000 2.319 488 H HA -0.168 4.399 4.556 0.017 0.000 0.297 488 H C 2.250 177.579 175.328 0.002 0.000 1.097 488 H CA 1.902 57.952 56.048 0.003 0.000 1.285 488 H CB -0.215 29.547 29.762 0.000 0.000 1.368 488 H HN 0.211 nan 8.280 nan 0.000 0.495 489 L N -0.657 120.598 121.223 0.054 0.000 2.083 489 L HA -0.206 4.145 4.340 0.017 0.000 0.209 489 L C 2.618 179.462 176.870 -0.044 0.000 1.083 489 L CA 1.555 56.392 54.840 -0.005 0.000 0.752 489 L CB -0.355 41.726 42.059 0.037 0.000 0.899 489 L HN 0.413 nan 8.230 nan 0.000 0.433 490 M N -0.888 118.698 119.600 -0.023 0.000 2.200 490 M HA -0.124 4.367 4.480 0.017 0.000 0.265 490 M C 2.520 178.790 176.300 -0.051 0.000 1.066 490 M CA 1.639 56.924 55.300 -0.025 0.000 1.127 490 M CB -0.440 32.157 32.600 -0.006 0.000 1.379 490 M HN 0.288 nan 8.290 nan 0.000 0.420 491 A N 1.645 124.421 122.820 -0.073 0.000 1.902 491 A HA -0.210 4.121 4.320 0.017 0.000 0.217 491 A C 2.151 179.665 177.584 -0.116 0.000 1.181 491 A CA 2.080 54.065 52.037 -0.088 0.000 0.623 491 A CB -0.746 18.198 19.000 -0.094 0.000 0.818 491 A HN 0.592 nan 8.150 nan 0.000 0.443 492 K N -0.275 120.016 120.400 -0.182 0.000 2.147 492 K HA 0.081 4.412 4.320 0.017 0.000 0.205 492 K C 1.671 178.220 176.600 -0.085 0.000 1.049 492 K CA 1.342 57.532 56.287 -0.162 0.000 0.936 492 K CB -0.391 31.979 32.500 -0.216 0.000 0.722 492 K HN 0.252 nan 8.250 nan 0.000 0.446 493 A N 0.837 123.617 122.820 -0.066 0.000 2.235 493 A HA 0.235 4.565 4.320 0.017 0.000 0.208 493 A C 1.530 179.094 177.584 -0.032 0.000 1.172 493 A CA 0.661 52.676 52.037 -0.037 0.000 0.786 493 A CB -0.629 18.358 19.000 -0.022 0.000 0.804 493 A HN 0.688 nan 8.150 nan 0.000 0.479 494 G N -1.988 106.788 108.800 -0.041 0.000 2.141 494 G HA2 -0.170 3.800 3.960 0.017 0.000 0.242 494 G HA3 -0.170 3.800 3.960 0.017 0.000 0.242 494 G C -0.090 174.791 174.900 -0.032 0.000 0.982 494 G CA 0.131 45.210 45.100 -0.034 0.000 0.662 494 G HN 0.339 nan 8.290 nan 0.000 0.527 495 L N 2.184 123.385 121.223 -0.035 0.000 2.426 495 L HA 0.520 4.871 4.340 0.017 0.000 0.271 495 L C 1.713 178.556 176.870 -0.045 0.000 1.169 495 L CA 0.749 55.567 54.840 -0.038 0.000 0.836 495 L CB 0.747 42.783 42.059 -0.038 0.000 1.112 495 L HN 0.443 nan 8.230 nan 0.000 0.465 496 T N -0.132 114.391 114.554 -0.052 0.000 2.766 496 T HA 0.209 4.570 4.350 0.017 0.000 0.295 496 T C 1.566 176.219 174.700 -0.079 0.000 1.024 496 T CA -0.580 61.487 62.100 -0.055 0.000 1.018 496 T CB 0.361 69.196 68.868 -0.054 0.000 1.002 496 T HN 0.444 nan 8.240 nan 0.000 0.532 497 L N 0.267 121.451 121.223 -0.065 0.000 2.043 497 L HA -0.186 4.165 4.340 0.017 0.000 0.212 497 L C 3.204 179.950 176.870 -0.207 0.000 1.075 497 L CA 1.932 56.732 54.840 -0.068 0.000 0.752 497 L CB -0.688 41.365 42.059 -0.010 0.000 0.891 497 L HN 0.856 nan 8.230 nan 0.000 0.432 498 Q N -0.029 119.616 119.800 -0.258 0.000 2.079 498 Q HA -0.244 4.106 4.340 0.017 0.000 0.200 498 Q C 2.221 177.886 176.000 -0.558 0.000 0.974 498 Q CA 1.541 57.023 55.803 -0.535 0.000 0.840 498 Q CB 0.017 28.629 28.738 -0.210 0.000 0.898 498 Q HN 0.548 nan 8.270 nan 0.000 0.430 499 Q N -0.222 119.423 119.800 -0.258 0.000 2.170 499 Q HA -0.198 4.152 4.340 0.017 0.000 0.203 499 Q C 2.105 178.021 176.000 -0.139 0.000 0.976 499 Q CA 1.390 57.098 55.803 -0.157 0.000 0.858 499 Q CB 0.058 28.745 28.738 -0.085 0.000 0.907 499 Q HN 0.500 nan 8.270 nan 0.000 0.433 500 Q N -0.190 119.520 119.800 -0.151 0.000 2.016 500 Q HA -0.188 4.163 4.340 0.017 0.000 0.200 500 Q C 2.124 178.119 176.000 -0.009 0.000 0.978 500 Q CA 1.636 57.400 55.803 -0.064 0.000 0.833 500 Q CB -0.253 28.463 28.738 -0.037 0.000 0.895 500 Q HN 0.717 nan 8.270 nan 0.000 0.427 501 H N -0.516 118.563 119.070 0.016 0.000 2.462 501 H HA -0.001 4.565 4.556 0.018 0.000 0.292 501 H C 1.559 176.899 175.328 0.021 0.000 1.049 501 H CA 0.749 56.807 56.048 0.018 0.000 1.334 501 H CB 0.077 29.848 29.762 0.015 0.000 1.404 501 H HN 0.309 nan 8.280 nan 0.000 0.544 502 Q N 0.813 120.689 119.800 0.127 0.000 2.123 502 Q HA -0.057 4.293 4.340 0.017 0.000 0.199 502 Q C 2.489 178.540 176.000 0.084 0.000 0.966 502 Q CA 0.761 56.651 55.803 0.145 0.000 0.845 502 Q CB 0.061 28.830 28.738 0.052 0.000 0.907 502 Q HN 0.433 nan 8.270 nan 0.000 0.439 503 R N 0.680 121.209 120.500 0.048 0.000 2.090 503 R HA -0.130 4.221 4.340 0.017 0.000 0.228 503 R C 2.253 178.597 176.300 0.074 0.000 1.110 503 R CA 0.670 56.803 56.100 0.054 0.000 0.973 503 R CB -0.138 30.183 30.300 0.036 0.000 0.869 503 R HN 0.194 nan 8.270 nan 0.000 0.440 504 L N 0.748 122.017 121.223 0.077 0.000 2.012 504 L HA -0.083 4.267 4.340 0.017 0.000 0.210 504 L C 2.228 179.148 176.870 0.083 0.000 1.073 504 L CA 2.260 57.147 54.840 0.079 0.000 0.748 504 L CB -0.717 41.392 42.059 0.083 0.000 0.891 504 L HN 0.214 nan 8.230 nan 0.000 0.431 505 A N -1.072 121.802 122.820 0.090 0.000 1.902 505 A HA -0.267 4.064 4.320 0.017 0.000 0.217 505 A C 2.203 179.835 177.584 0.079 0.000 1.181 505 A CA 1.850 53.934 52.037 0.077 0.000 0.623 505 A CB -0.661 18.386 19.000 0.077 0.000 0.818 505 A HN 0.665 nan 8.150 nan 0.000 0.443 506 Q N -0.415 119.435 119.800 0.082 0.000 2.096 506 Q HA -0.136 4.215 4.340 0.017 0.000 0.204 506 Q C 2.091 178.154 176.000 0.106 0.000 0.982 506 Q CA 1.639 57.491 55.803 0.081 0.000 0.850 506 Q CB -0.352 28.431 28.738 0.075 0.000 0.901 506 Q HN 0.690 nan 8.270 nan 0.000 0.422 507 L N 0.018 121.316 121.223 0.126 0.000 2.027 507 L HA -0.190 4.161 4.340 0.017 0.000 0.206 507 L C 2.241 179.205 176.870 0.156 0.000 1.074 507 L CA 0.961 55.905 54.840 0.174 0.000 0.745 507 L CB -0.386 41.762 42.059 0.148 0.000 0.898 507 L HN 0.282 nan 8.230 nan 0.000 0.433 508 L N -0.650 120.639 121.223 0.111 0.000 2.141 508 L HA -0.192 4.159 4.340 0.017 0.000 0.209 508 L C 2.454 179.380 176.870 0.094 0.000 1.094 508 L CA 0.830 55.726 54.840 0.094 0.000 0.763 508 L CB -0.376 41.724 42.059 0.068 0.000 0.908 508 L HN 0.285 nan 8.230 nan 0.000 0.437 509 L N -0.347 120.934 121.223 0.097 0.000 2.141 509 L HA -0.190 4.161 4.340 0.017 0.000 0.209 509 L C 2.421 179.397 176.870 0.177 0.000 1.094 509 L CA 1.156 56.060 54.840 0.106 0.000 0.763 509 L CB -0.285 41.836 42.059 0.102 0.000 0.908 509 L HN 0.236 nan 8.230 nan 0.000 0.437 510 I N -0.310 120.355 120.570 0.159 0.000 2.493 510 I HA -0.286 3.894 4.170 0.017 0.000 0.254 510 I C 2.283 178.500 176.117 0.166 0.000 1.160 510 I CA 0.989 62.376 61.300 0.146 0.000 1.445 510 I CB -0.122 37.864 38.000 -0.023 0.000 1.086 510 I HN 0.253 nan 8.210 nan 0.000 0.433 511 L N 0.310 121.620 121.223 0.145 0.000 2.131 511 L HA -0.189 4.162 4.340 0.017 0.000 0.210 511 L C 2.749 179.665 176.870 0.077 0.000 1.092 511 L CA 1.605 56.514 54.840 0.116 0.000 0.759 511 L CB -0.679 41.438 42.059 0.096 0.000 0.903 511 L HN 0.398 nan 8.230 nan 0.000 0.435 512 S N -1.666 114.058 115.700 0.041 0.000 2.428 512 S HA -0.179 4.302 4.470 0.017 0.000 0.230 512 S C 1.687 176.229 174.600 -0.095 0.000 1.014 512 S CA 0.765 58.937 58.200 -0.046 0.000 0.957 512 S CB -0.455 62.671 63.200 -0.123 0.000 0.784 512 S HN 0.482 nan 8.310 nan 0.000 0.499 513 H N 1.038 120.122 119.070 0.022 0.000 2.395 513 H HA 0.298 4.867 4.556 0.021 0.000 0.299 513 H C 1.905 177.267 175.328 0.058 0.000 1.070 513 H CA 1.515 57.580 56.048 0.030 0.000 1.356 513 H CB -0.220 29.526 29.762 -0.027 0.000 1.401 513 H HN 0.344 nan 8.280 nan 0.000 0.524 514 I N 0.198 120.852 120.570 0.140 0.000 2.315 514 I HA -0.224 3.956 4.170 0.017 0.000 0.248 514 I C 2.507 178.653 176.117 0.047 0.000 1.117 514 I CA 0.930 62.281 61.300 0.086 0.000 1.404 514 I CB -0.032 38.024 38.000 0.093 0.000 1.071 514 I HN 0.122 nan 8.210 nan 0.000 0.419 515 R N 0.530 121.060 120.500 0.049 0.000 2.081 515 R HA -0.250 4.101 4.340 0.017 0.000 0.235 515 R C 2.384 178.702 176.300 0.029 0.000 1.131 515 R CA 1.858 57.973 56.100 0.025 0.000 0.960 515 R CB -0.660 29.660 30.300 0.034 0.000 0.856 515 R HN 0.371 nan 8.270 nan 0.000 0.436 516 H N -0.242 118.808 119.070 -0.033 0.000 2.321 516 H HA -0.047 4.516 4.556 0.012 0.000 0.300 516 H C 1.799 177.116 175.328 -0.018 0.000 1.087 516 H CA 2.591 58.621 56.048 -0.029 0.000 1.319 516 H CB -0.088 29.652 29.762 -0.038 0.000 1.379 516 H HN 0.198 nan 8.280 nan 0.000 0.501 517 M N -0.986 118.603 119.600 -0.019 0.000 2.159 517 M HA -0.173 4.317 4.480 0.017 0.000 0.263 517 M C 2.629 178.854 176.300 -0.125 0.000 1.063 517 M CA 1.617 56.872 55.300 -0.075 0.000 1.110 517 M CB -0.256 32.346 32.600 0.003 0.000 1.374 517 M HN 0.309 nan 8.290 nan 0.000 0.411 518 S N 0.777 116.403 115.700 -0.123 0.000 2.368 518 S HA -0.140 4.341 4.470 0.017 0.000 0.225 518 S C 1.661 176.134 174.600 -0.213 0.000 1.030 518 S CA 1.490 59.575 58.200 -0.191 0.000 0.999 518 S CB -0.276 62.804 63.200 -0.199 0.000 0.844 518 S HN 0.448 nan 8.310 nan 0.000 0.459 519 N N 1.257 119.850 118.700 -0.179 0.000 2.188 519 N HA -0.017 4.733 4.740 0.017 0.000 0.184 519 N C 1.664 177.079 175.510 -0.157 0.000 1.018 519 N CA 0.902 53.857 53.050 -0.159 0.000 0.858 519 N CB -0.273 38.145 38.487 -0.116 0.000 0.989 519 N HN 0.365 nan 8.380 nan 0.000 0.426 520 K N 0.527 120.801 120.400 -0.211 0.000 2.097 520 K HA 0.033 4.364 4.320 0.017 0.000 0.205 520 K C 2.017 178.584 176.600 -0.054 0.000 1.050 520 K CA 0.809 57.005 56.287 -0.152 0.000 0.938 520 K CB -0.781 31.589 32.500 -0.217 0.000 0.718 520 K HN 0.232 nan 8.250 nan 0.000 0.442 521 G N 0.843 109.600 108.800 -0.072 0.000 2.408 521 G HA2 -0.238 3.733 3.960 0.017 0.000 0.217 521 G HA3 -0.238 3.733 3.960 0.017 0.000 0.217 521 G C 1.604 176.517 174.900 0.022 0.000 1.150 521 G CA 0.631 45.727 45.100 -0.007 0.000 0.776 521 G HN 0.164 nan 8.290 nan 0.000 0.542 522 M N 0.736 120.288 119.600 -0.080 0.000 2.132 522 M HA 0.074 4.565 4.480 0.017 0.000 0.263 522 M C 2.337 178.661 176.300 0.041 0.000 1.065 522 M CA 1.399 56.652 55.300 -0.077 0.000 1.122 522 M CB -0.349 32.103 32.600 -0.245 0.000 1.365 522 M HN 0.352 nan 8.290 nan 0.000 0.411 523 E N -1.398 118.823 120.200 0.035 0.000 2.051 523 E HA -0.268 4.093 4.350 0.017 0.000 0.192 523 E C 2.133 178.829 176.600 0.160 0.000 0.991 523 E CA 1.439 57.892 56.400 0.089 0.000 0.799 523 E CB -0.546 29.187 29.700 0.055 0.000 0.748 523 E HN 0.625 nan 8.360 nan 0.000 0.449 524 H N 0.669 119.772 119.070 0.054 0.000 2.353 524 H HA -0.127 4.438 4.556 0.015 0.000 0.300 524 H C 2.257 177.633 175.328 0.080 0.000 1.090 524 H CA 1.223 57.305 56.048 0.057 0.000 1.327 524 H CB 0.065 29.848 29.762 0.034 0.000 1.383 524 H HN 0.130 nan 8.280 nan 0.000 0.508 525 L N 0.529 121.816 121.223 0.107 0.000 2.093 525 L HA -0.175 4.176 4.340 0.017 0.000 0.208 525 L C 2.361 179.279 176.870 0.079 0.000 1.085 525 L CA 1.509 56.398 54.840 0.083 0.000 0.755 525 L CB -1.080 41.094 42.059 0.192 0.000 0.904 525 L HN 0.216 nan 8.230 nan 0.000 0.435 526 Y N -0.001 120.300 120.300 0.001 0.000 2.181 526 Y HA -0.251 4.317 4.550 0.031 0.000 0.288 526 Y C 2.831 178.711 175.900 -0.034 0.000 1.146 526 Y CA 1.750 59.853 58.100 0.006 0.000 1.164 526 Y CB -0.526 37.951 38.460 0.027 0.000 0.982 526 Y HN 0.463 nan 8.280 nan 0.000 0.515 527 S N -0.784 114.896 115.700 -0.034 0.000 2.406 527 S HA -0.168 4.312 4.470 0.017 0.000 0.228 527 S C 1.951 176.434 174.600 -0.196 0.000 1.020 527 S CA 1.211 59.330 58.200 -0.135 0.000 0.965 527 S CB -0.453 62.706 63.200 -0.069 0.000 0.798 527 S HN 0.354 nan 8.310 nan 0.000 0.488 528 M N 2.007 121.466 119.600 -0.236 0.000 2.117 528 M HA 0.021 4.512 4.480 0.017 0.000 0.262 528 M C 2.321 178.532 176.300 -0.148 0.000 1.065 528 M CA 1.625 56.798 55.300 -0.212 0.000 1.114 528 M CB -1.142 31.323 32.600 -0.226 0.000 1.361 528 M HN 0.534 nan 8.290 nan 0.000 0.408 529 K N -0.050 120.264 120.400 -0.145 0.000 2.002 529 K HA -0.163 4.167 4.320 0.017 0.000 0.209 529 K C 2.032 178.525 176.600 -0.178 0.000 1.048 529 K CA 1.905 58.109 56.287 -0.138 0.000 0.930 529 K CB -0.099 32.326 32.500 -0.125 0.000 0.714 529 K HN 0.328 nan 8.250 nan 0.000 0.438 530 C N 0.876 120.018 119.300 -0.263 0.000 2.419 530 C HA -0.013 4.458 4.460 0.017 0.000 0.281 530 C C 2.830 177.732 174.990 -0.147 0.000 1.336 530 C CA 1.446 60.324 59.018 -0.233 0.000 1.770 530 C CB -0.705 26.853 27.740 -0.305 0.000 1.929 530 C HN 0.659 nan 8.230 nan 0.000 0.509 531 K N 0.464 120.784 120.400 -0.134 0.000 2.487 531 K HA 0.040 4.370 4.320 0.017 0.000 0.192 531 K C 0.881 177.431 176.600 -0.083 0.000 1.027 531 K CA 0.751 56.980 56.287 -0.096 0.000 1.054 531 K CB -0.698 31.747 32.500 -0.092 0.000 0.824 531 K HN 0.574 nan 8.250 nan 0.000 0.510 532 N N 0.533 119.178 118.700 -0.092 0.000 2.707 532 N HA -0.165 4.585 4.740 0.017 0.000 0.253 532 N C 0.735 176.205 175.510 -0.067 0.000 0.998 532 N CA 0.743 53.746 53.050 -0.078 0.000 0.751 532 N CB -1.639 36.806 38.487 -0.069 0.000 0.920 532 N HN 0.230 nan 8.380 nan 0.000 0.539 533 V N -1.020 118.853 119.914 -0.068 0.000 2.720 533 V HA -0.054 4.077 4.120 0.017 0.000 0.256 533 V C 1.182 177.245 176.094 -0.052 0.000 1.082 533 V CA 1.658 63.925 62.300 -0.055 0.000 1.101 533 V CB -0.185 31.605 31.823 -0.055 0.000 0.693 533 V HN 0.373 nan 8.190 nan 0.000 0.479 534 V N -1.079 118.798 119.914 -0.063 0.000 3.036 534 V HA 0.373 4.503 4.120 0.017 0.000 0.280 534 V C -2.942 173.094 176.094 -0.097 0.000 1.497 534 V CA -1.518 60.738 62.300 -0.073 0.000 0.982 534 V CB 2.526 34.312 31.823 -0.061 0.000 1.171 534 V HN 0.133 nan 8.190 nan 0.000 0.444 535 P HA 0.404 nan 4.420 nan 0.000 0.271 535 P C -0.938 176.228 177.300 -0.223 0.000 1.216 535 P CA 0.028 63.031 63.100 -0.162 0.000 0.776 535 P CB 0.423 32.015 31.700 -0.181 0.000 0.881 536 L N 3.506 124.628 121.223 -0.168 0.000 2.307 536 L HA 0.345 4.696 4.340 0.017 0.000 0.282 536 L C 0.266 177.037 176.870 -0.164 0.000 1.051 536 L CA -0.898 53.863 54.840 -0.133 0.000 0.804 536 L CB 0.378 42.421 42.059 -0.026 0.000 1.197 536 L HN 0.368 nan 8.230 nan 0.000 0.431 537 Y N 1.256 121.539 120.300 -0.027 0.000 2.550 537 Y HA -0.123 4.437 4.550 0.016 0.000 0.343 537 Y C 1.406 177.281 175.900 -0.042 0.000 1.245 537 Y CA 0.073 58.153 58.100 -0.032 0.000 1.462 537 Y CB 0.293 38.733 38.460 -0.033 0.000 1.340 537 Y HN 0.592 nan 8.280 nan 0.000 0.604 538 D N 0.669 121.135 120.400 0.110 0.000 2.104 538 D HA -0.180 4.470 4.640 0.017 0.000 0.194 538 D C 2.060 178.365 176.300 0.009 0.000 0.994 538 D CA 1.299 55.323 54.000 0.040 0.000 0.830 538 D CB -0.107 40.711 40.800 0.031 0.000 0.959 538 D HN 0.505 nan 8.370 nan 0.000 0.452 539 L N 0.608 121.832 121.223 0.003 0.000 2.027 539 L HA -0.089 4.262 4.340 0.017 0.000 0.206 539 L C 2.124 178.910 176.870 -0.140 0.000 1.074 539 L CA 1.286 56.087 54.840 -0.065 0.000 0.745 539 L CB -0.864 41.151 42.059 -0.073 0.000 0.898 539 L HN 0.015 nan 8.230 nan 0.000 0.433 540 L N -0.935 120.222 121.223 -0.110 0.000 2.079 540 L HA -0.198 4.153 4.340 0.017 0.000 0.210 540 L C 2.345 179.121 176.870 -0.157 0.000 1.081 540 L CA 1.741 56.461 54.840 -0.199 0.000 0.752 540 L CB -0.683 41.354 42.059 -0.036 0.000 0.896 540 L HN 0.335 nan 8.230 nan 0.000 0.433 541 L N -0.941 120.252 121.223 -0.049 0.000 2.056 541 L HA -0.216 4.135 4.340 0.017 0.000 0.207 541 L C 2.545 179.405 176.870 -0.017 0.000 1.078 541 L CA 1.461 56.296 54.840 -0.009 0.000 0.749 541 L CB -0.243 41.819 42.059 0.005 0.000 0.901 541 L HN 0.398 nan 8.230 nan 0.000 0.433 542 E N -0.590 119.579 120.200 -0.050 0.000 2.038 542 E HA -0.271 4.089 4.350 0.017 0.000 0.195 542 E C 2.200 178.765 176.600 -0.059 0.000 1.000 542 E CA 1.438 57.812 56.400 -0.042 0.000 0.803 542 E CB -0.037 29.630 29.700 -0.056 0.000 0.750 542 E HN 0.383 nan 8.360 nan 0.000 0.448 543 M N 0.179 119.654 119.600 -0.208 0.000 2.159 543 M HA -0.134 4.357 4.480 0.017 0.000 0.263 543 M C 2.429 178.776 176.300 0.078 0.000 1.063 543 M CA 0.995 56.099 55.300 -0.326 0.000 1.110 543 M CB -0.958 30.904 32.600 -1.230 0.000 1.374 543 M HN 0.154 nan 8.290 nan 0.000 0.411 544 L N 1.088 122.363 121.223 0.086 0.000 2.005 544 L HA -0.144 4.207 4.340 0.017 0.000 0.207 544 L C 1.733 178.780 176.870 0.295 0.000 1.072 544 L CA 2.010 57.043 54.840 0.323 0.000 0.744 544 L CB -0.926 41.282 42.059 0.248 0.000 0.895 544 L HN 0.171 nan 8.230 nan 0.000 0.433 545 D N 0.107 120.620 120.400 0.188 0.000 2.221 545 D HA -0.155 4.496 4.640 0.017 0.000 0.204 545 D C 2.184 178.569 176.300 0.141 0.000 0.982 545 D CA 1.301 55.397 54.000 0.159 0.000 0.857 545 D CB -0.208 40.656 40.800 0.106 0.000 0.934 545 D HN 0.513 nan 8.370 nan 0.000 0.475 546 A N 0.441 123.352 122.820 0.152 0.000 2.076 546 A HA -0.155 4.175 4.320 0.017 0.000 0.220 546 A C 1.162 178.752 177.584 0.010 0.000 1.160 546 A CA 1.128 53.215 52.037 0.084 0.000 0.653 546 A CB -0.337 18.719 19.000 0.094 0.000 0.801 546 A HN 0.303 nan 8.150 nan 0.000 0.455 547 H N 0.000 119.131 119.070 0.102 0.000 2.539 547 H HA 0.000 4.562 4.556 0.010 0.000 0.296 547 H CA 0.000 56.080 56.048 0.053 0.000 1.023 547 H CB 0.000 29.806 29.762 0.074 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496