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 2ocf_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLEXAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKXVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTXXXX XXXXXXXKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLSDLLLEML DAHR 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 0.000 174.591 174.600 -0.015 0.000 1.055 305 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 305 S CB 0.000 63.152 63.200 -0.080 0.000 0.593 306 L N 2.050 123.275 121.223 0.003 0.000 2.653 306 L HA 0.490 4.830 4.340 0.000 0.000 0.230 306 L C 2.273 179.146 176.870 0.005 0.000 1.055 306 L CA 1.491 56.332 54.840 0.002 0.000 0.880 306 L CB -0.804 41.258 42.059 0.005 0.000 1.195 306 L HN 0.913 nan 8.230 nan 0.000 0.492 307 A N -0.056 122.777 122.820 0.021 0.000 2.186 307 A HA -0.149 4.171 4.320 0.000 0.000 0.219 307 A C 1.822 179.413 177.584 0.012 0.000 1.159 307 A CA 1.206 53.257 52.037 0.022 0.000 0.680 307 A CB -0.259 18.771 19.000 0.051 0.000 0.787 307 A HN 0.380 nan 8.150 nan 0.000 0.467 308 L N -0.434 120.791 121.223 0.004 0.000 2.416 308 L HA 0.023 4.363 4.340 0.000 0.000 0.216 308 L C 2.588 179.450 176.870 -0.014 0.000 1.098 308 L CA 1.799 56.635 54.840 -0.006 0.000 0.840 308 L CB -0.320 41.730 42.059 -0.015 0.000 0.981 308 L HN 0.464 nan 8.230 nan 0.000 0.462 309 S N -0.977 114.714 115.700 -0.015 0.000 2.489 309 S HA 0.051 4.521 4.470 0.000 0.000 0.228 309 S C 0.887 175.473 174.600 -0.023 0.000 0.995 309 S CA -0.055 58.134 58.200 -0.018 0.000 0.934 309 S CB -0.715 62.475 63.200 -0.016 0.000 0.771 309 S HN 0.244 nan 8.310 nan 0.000 0.522 310 L N 3.850 125.059 121.223 -0.024 0.000 2.477 310 L HA 0.207 4.547 4.340 0.000 0.000 0.272 310 L C 1.021 177.861 176.870 -0.050 0.000 1.157 310 L CA -0.489 54.332 54.840 -0.032 0.000 0.889 310 L CB -0.263 41.779 42.059 -0.028 0.000 1.158 310 L HN 0.223 nan 8.230 nan 0.000 0.473 311 T N 0.004 114.521 114.554 -0.062 0.000 2.795 311 T HA 0.185 4.535 4.350 0.000 0.000 0.314 311 T C 1.362 175.985 174.700 -0.130 0.000 1.069 311 T CA -0.168 61.870 62.100 -0.103 0.000 1.071 311 T CB 1.241 70.049 68.868 -0.100 0.000 0.988 311 T HN 0.654 nan 8.240 nan 0.000 0.543 312 A N 1.228 123.911 122.820 -0.227 0.000 1.883 312 A HA -0.143 4.177 4.320 0.000 0.000 0.217 312 A C 2.116 179.622 177.584 -0.130 0.000 1.186 312 A CA 1.857 53.764 52.037 -0.217 0.000 0.624 312 A CB -1.069 17.678 19.000 -0.422 0.000 0.822 312 A HN 0.928 nan 8.150 nan 0.000 0.444 313 D N -0.793 119.529 120.400 -0.130 0.000 2.133 313 D HA -0.184 4.457 4.640 0.000 0.000 0.195 313 D C 2.140 178.417 176.300 -0.039 0.000 0.997 313 D CA 1.682 55.651 54.000 -0.052 0.000 0.840 313 D CB -0.345 40.436 40.800 -0.032 0.000 0.947 313 D HN 0.651 nan 8.370 nan 0.000 0.452 314 Q N -0.501 119.270 119.800 -0.048 0.000 2.020 314 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 314 Q C 2.154 178.135 176.000 -0.032 0.000 0.982 314 Q CA 1.278 57.061 55.803 -0.034 0.000 0.838 314 Q CB -0.103 28.614 28.738 -0.035 0.000 0.899 314 Q HN 0.152 nan 8.270 nan 0.000 0.423 315 M N -0.314 119.261 119.600 -0.042 0.000 2.082 315 M HA -0.189 4.291 4.480 0.000 0.000 0.258 315 M C 1.803 178.084 176.300 -0.031 0.000 1.069 315 M CA 1.572 56.850 55.300 -0.036 0.000 1.102 315 M CB -0.262 32.313 32.600 -0.043 0.000 1.336 315 M HN 0.062 nan 8.290 nan 0.000 0.404 316 V N -0.618 119.278 119.914 -0.029 0.000 2.453 316 V HA -0.197 3.923 4.120 0.000 0.000 0.247 316 V C 2.532 178.619 176.094 -0.012 0.000 1.048 316 V CA 1.887 64.174 62.300 -0.022 0.000 1.049 316 V CB -0.824 30.991 31.823 -0.013 0.000 0.672 316 V HN 0.745 nan 8.190 nan 0.000 0.457 317 S N 0.212 115.906 115.700 -0.010 0.000 2.368 317 S HA -0.201 4.269 4.470 0.000 0.000 0.225 317 S C 2.137 176.736 174.600 -0.001 0.000 1.030 317 S CA 1.771 59.970 58.200 -0.002 0.000 0.999 317 S CB -0.303 62.895 63.200 -0.003 0.000 0.844 317 S HN 0.596 nan 8.310 nan 0.000 0.459 318 A N 1.602 124.416 122.820 -0.009 0.000 1.858 318 A HA 0.049 4.369 4.320 0.000 0.000 0.216 318 A C 2.297 179.876 177.584 -0.008 0.000 1.190 318 A CA 1.606 53.635 52.037 -0.012 0.000 0.617 318 A CB -0.958 18.028 19.000 -0.023 0.000 0.827 318 A HN 0.584 nan 8.150 nan 0.000 0.443 319 L N -1.162 120.054 121.223 -0.011 0.000 2.083 319 L HA -0.148 4.192 4.340 0.000 0.000 0.209 319 L C 2.409 179.304 176.870 0.042 0.000 1.083 319 L CA 0.548 55.392 54.840 0.007 0.000 0.752 319 L CB -0.437 41.613 42.059 -0.015 0.000 0.899 319 L HN 0.296 nan 8.230 nan 0.000 0.433 320 L N -0.294 120.943 121.223 0.023 0.000 2.201 320 L HA -0.183 4.157 4.340 0.000 0.000 0.212 320 L C 1.881 178.782 176.870 0.052 0.000 1.105 320 L CA 1.700 56.562 54.840 0.036 0.000 0.775 320 L CB -0.740 41.334 42.059 0.025 0.000 0.913 320 L HN 0.209 nan 8.230 nan 0.000 0.440 321 D N -1.043 119.382 120.400 0.042 0.000 2.213 321 D HA 0.052 4.692 4.640 0.000 0.000 0.205 321 D C 2.078 178.416 176.300 0.064 0.000 0.961 321 D CA 1.055 55.081 54.000 0.043 0.000 0.853 321 D CB 0.021 40.836 40.800 0.025 0.000 0.967 321 D HN 0.250 nan 8.370 nan 0.000 0.496 322 A N 0.568 123.434 122.820 0.077 0.000 2.248 322 A HA -0.062 4.258 4.320 0.000 0.000 0.210 322 A C 0.923 178.679 177.584 0.286 0.000 1.174 322 A CA 0.197 52.306 52.037 0.120 0.000 0.750 322 A CB -0.419 18.591 19.000 0.017 0.000 0.780 322 A HN -0.018 nan 8.150 nan 0.000 0.478 323 E N 1.297 121.620 120.200 0.205 0.000 2.465 323 E HA 0.215 4.565 4.350 0.000 0.000 0.260 323 E C -2.218 174.449 176.600 0.111 0.000 0.980 323 E CA -1.364 55.133 56.400 0.162 0.000 0.927 323 E CB 0.248 30.006 29.700 0.097 0.000 0.934 323 E HN 0.269 nan 8.360 nan 0.000 0.459 324 P HA 0.155 nan 4.420 nan 0.000 0.272 324 P C -2.442 174.816 177.300 -0.070 0.000 1.230 324 P CA -1.036 62.061 63.100 -0.005 0.000 0.788 324 P CB -0.131 31.544 31.700 -0.041 0.000 0.949 325 P HA 0.208 nan 4.420 nan 0.000 0.275 325 P C -0.283 176.930 177.300 -0.145 0.000 1.228 325 P CA -0.037 62.951 63.100 -0.187 0.000 0.786 325 P CB 0.568 32.082 31.700 -0.310 0.000 0.927 326 I N 2.230 122.733 120.570 -0.111 0.000 2.588 326 I HA 0.166 4.336 4.170 0.000 0.000 0.283 326 I C 0.550 176.571 176.117 -0.160 0.000 1.119 326 I CA -0.153 61.081 61.300 -0.110 0.000 1.419 326 I CB -0.110 37.818 38.000 -0.121 0.000 1.394 326 I HN 0.120 nan 8.210 nan 0.000 0.562 327 L N 6.097 127.254 121.223 -0.110 0.000 2.365 327 L HA 0.444 4.784 4.340 0.000 0.000 0.273 327 L C -0.745 176.087 176.870 -0.064 0.000 1.000 327 L CA -0.870 53.930 54.840 -0.068 0.000 0.819 327 L CB 1.535 43.634 42.059 0.067 0.000 1.284 327 L HN 0.364 nan 8.230 nan 0.000 0.418 328 Y N 0.847 121.191 120.300 0.072 0.000 2.336 328 Y HA 0.198 4.748 4.550 0.000 0.000 0.331 328 Y C 1.016 176.970 175.900 0.090 0.000 1.211 328 Y CA -0.362 57.782 58.100 0.075 0.000 1.346 328 Y CB 1.342 39.843 38.460 0.068 0.000 1.271 328 Y HN 0.622 nan 8.280 nan 0.000 0.538 329 S N 0.679 116.558 115.700 0.298 0.000 2.686 329 S HA 0.224 4.695 4.470 0.000 0.000 0.270 329 S C 0.456 175.175 174.600 0.198 0.000 1.194 329 S CA -0.618 57.711 58.200 0.216 0.000 0.990 329 S CB 1.040 64.364 63.200 0.207 0.000 1.029 329 S HN 0.628 nan 8.310 nan 0.000 0.560 330 E N -0.243 120.052 120.200 0.158 0.000 2.394 330 E HA 0.243 4.593 4.350 0.000 0.000 0.191 330 E C -0.750 175.908 176.600 0.097 0.000 1.044 330 E CA -0.470 55.993 56.400 0.106 0.000 0.939 330 E CB -0.512 29.228 29.700 0.067 0.000 1.089 330 E HN 0.575 nan 8.360 nan 0.000 0.456 331 Y N 1.540 121.857 120.300 0.028 0.000 2.717 331 Y HA 0.026 4.577 4.550 0.000 0.000 0.330 331 Y C -0.116 175.755 175.900 -0.049 0.000 1.217 331 Y CA 0.332 58.432 58.100 -0.001 0.000 1.506 331 Y CB 0.450 38.932 38.460 0.038 0.000 1.268 331 Y HN -0.003 nan 8.280 nan 0.000 0.561 332 D N 8.042 127.934 120.400 -0.846 0.000 2.863 332 D HA 0.212 4.853 4.640 0.000 0.000 0.245 332 D C -2.620 173.107 176.300 -0.955 0.000 1.211 332 D CA -1.888 51.687 54.000 -0.708 0.000 0.888 332 D CB 2.649 43.244 40.800 -0.341 0.000 1.483 332 D HN 0.395 nan 8.370 nan 0.000 0.533 333 P HA 0.078 nan 4.420 nan 0.000 0.261 333 P C 1.107 178.242 177.300 -0.275 0.000 1.268 333 P CA 0.215 63.023 63.100 -0.487 0.000 0.833 333 P CB 0.229 31.820 31.700 -0.182 0.000 1.231 334 T N -3.107 111.300 114.554 -0.246 0.000 3.023 334 T HA 0.103 4.453 4.350 0.000 0.000 0.266 334 T C 1.072 175.672 174.700 -0.166 0.000 1.093 334 T CA 0.288 62.291 62.100 -0.163 0.000 1.129 334 T CB -0.131 68.660 68.868 -0.127 0.000 0.899 334 T HN 0.025 nan 8.240 nan 0.000 0.491 335 R N 2.349 122.712 120.500 -0.227 0.000 2.338 335 R HA 0.470 4.810 4.340 0.000 0.000 0.317 335 R C -2.804 173.340 176.300 -0.260 0.000 0.968 335 R CA -1.953 54.026 56.100 -0.201 0.000 0.849 335 R CB 1.183 31.374 30.300 -0.181 0.000 1.128 335 R HN 0.248 nan 8.270 nan 0.000 0.448 336 P HA 0.115 nan 4.420 nan 0.000 0.274 336 P C -0.641 176.572 177.300 -0.146 0.000 1.256 336 P CA -0.377 62.628 63.100 -0.159 0.000 0.795 336 P CB 0.467 32.135 31.700 -0.055 0.000 1.038 337 F N 0.682 120.634 119.950 0.003 0.000 2.462 337 F HA 0.130 4.657 4.527 -0.000 0.000 0.360 337 F C 1.395 177.192 175.800 -0.005 0.000 1.134 337 F CA 0.129 58.134 58.000 0.008 0.000 1.148 337 F CB 0.123 39.139 39.000 0.027 0.000 1.147 337 F HN 0.228 nan 8.300 nan 0.000 0.550 338 S N 2.186 118.008 115.700 0.203 0.000 2.718 338 S HA 0.236 4.706 4.470 0.000 0.000 0.300 338 S C 0.995 175.659 174.600 0.107 0.000 1.117 338 S CA -0.803 57.465 58.200 0.112 0.000 1.002 338 S CB 1.716 64.949 63.200 0.054 0.000 1.092 338 S HN 0.739 nan 8.310 nan 0.000 0.542 339 E N 0.734 120.964 120.200 0.051 0.000 2.077 339 E HA -0.150 4.200 4.350 0.000 0.000 0.193 339 E C 2.021 178.641 176.600 0.033 0.000 0.989 339 E CA 1.267 57.684 56.400 0.027 0.000 0.800 339 E CB -0.537 29.168 29.700 0.009 0.000 0.746 339 E HN 0.794 nan 8.360 nan 0.000 0.452 340 A N 1.077 123.914 122.820 0.029 0.000 1.877 340 A HA -0.210 4.110 4.320 0.000 0.000 0.216 340 A C 2.397 180.003 177.584 0.037 0.000 1.186 340 A CA 2.328 54.377 52.037 0.020 0.000 0.620 340 A CB -0.879 18.126 19.000 0.008 0.000 0.822 340 A HN 0.469 nan 8.150 nan 0.000 0.443 341 S N -1.197 114.539 115.700 0.061 0.000 2.387 341 S HA -0.079 4.392 4.470 0.000 0.000 0.226 341 S C 2.052 176.737 174.600 0.142 0.000 1.026 341 S CA 1.498 59.742 58.200 0.074 0.000 0.972 341 S CB -0.403 62.826 63.200 0.049 0.000 0.814 341 S HN 0.448 nan 8.310 nan 0.000 0.477 342 M N -0.098 119.621 119.600 0.198 0.000 2.254 342 M HA 0.091 4.572 4.480 0.000 0.000 0.265 342 M C 1.835 178.174 176.300 0.065 0.000 1.066 342 M CA 1.080 56.495 55.300 0.192 0.000 1.123 342 M CB -0.307 32.332 32.600 0.066 0.000 1.388 342 M HN 0.342 nan 8.290 nan 0.000 0.425 343 M N -0.390 119.235 119.600 0.042 0.000 2.175 343 M HA -0.036 4.444 4.480 0.000 0.000 0.264 343 M C 2.201 178.516 176.300 0.025 0.000 1.063 343 M CA 1.399 56.715 55.300 0.025 0.000 1.119 343 M CB -1.915 30.695 32.600 0.017 0.000 1.377 343 M HN 0.308 nan 8.290 nan 0.000 0.415 344 G N -0.284 108.534 108.800 0.031 0.000 2.422 344 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 344 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 344 G C 1.510 176.432 174.900 0.036 0.000 1.140 344 G CA 0.457 45.573 45.100 0.026 0.000 0.775 344 G HN 0.362 nan 8.290 nan 0.000 0.545 345 L N -0.010 121.247 121.223 0.056 0.000 2.044 345 L HA 0.189 4.529 4.340 0.000 0.000 0.205 345 L C 2.537 179.426 176.870 0.033 0.000 1.075 345 L CA 1.160 56.043 54.840 0.072 0.000 0.747 345 L CB -0.717 41.429 42.059 0.145 0.000 0.903 345 L HN 0.081 nan 8.230 nan 0.000 0.435 346 L N -0.904 120.306 121.223 -0.022 0.000 2.141 346 L HA -0.130 4.210 4.340 0.000 0.000 0.209 346 L C 2.512 179.387 176.870 0.009 0.000 1.094 346 L CA 1.829 56.618 54.840 -0.085 0.000 0.763 346 L CB -1.395 40.570 42.059 -0.156 0.000 0.908 346 L HN 0.298 nan 8.230 nan 0.000 0.437 347 T N -1.330 113.241 114.554 0.029 0.000 2.978 347 T HA -0.090 4.260 4.350 0.000 0.000 0.262 347 T C 1.783 176.509 174.700 0.042 0.000 1.063 347 T CA 0.955 63.084 62.100 0.048 0.000 1.140 347 T CB -0.065 68.824 68.868 0.035 0.000 0.886 347 T HN 0.438 nan 8.240 nan 0.000 0.470 348 N N 0.627 119.349 118.700 0.037 0.000 2.171 348 N HA -0.027 4.713 4.740 0.000 0.000 0.184 348 N C 2.113 177.655 175.510 0.053 0.000 1.021 348 N CA 0.735 53.808 53.050 0.037 0.000 0.854 348 N CB -0.206 38.304 38.487 0.040 0.000 0.994 348 N HN 0.351 nan 8.380 nan 0.000 0.426 349 L N 1.153 122.418 121.223 0.070 0.000 1.989 349 L HA -0.182 4.158 4.340 0.000 0.000 0.211 349 L C 2.671 179.602 176.870 0.102 0.000 1.071 349 L CA 1.653 56.551 54.840 0.095 0.000 0.749 349 L CB -0.661 41.461 42.059 0.105 0.000 0.890 349 L HN 0.248 nan 8.230 nan 0.000 0.431 350 A N -0.437 122.449 122.820 0.109 0.000 1.892 350 A HA -0.337 3.983 4.320 0.000 0.000 0.218 350 A C 2.072 179.696 177.584 0.068 0.000 1.188 350 A CA 2.237 54.355 52.037 0.135 0.000 0.631 350 A CB -0.922 18.191 19.000 0.189 0.000 0.822 350 A HN 0.602 nan 8.150 nan 0.000 0.447 351 D N -0.724 119.689 120.400 0.023 0.000 2.104 351 D HA -0.197 4.443 4.640 0.000 0.000 0.194 351 D C 2.133 178.418 176.300 -0.025 0.000 0.994 351 D CA 1.506 55.488 54.000 -0.030 0.000 0.830 351 D CB -0.146 40.633 40.800 -0.036 0.000 0.959 351 D HN 0.325 nan 8.370 nan 0.000 0.452 352 R N 0.669 121.173 120.500 0.007 0.000 2.122 352 R HA -0.164 4.176 4.340 0.000 0.000 0.236 352 R C 2.512 178.816 176.300 0.006 0.000 1.129 352 R CA 2.046 58.149 56.100 0.005 0.000 0.925 352 R CB -0.363 29.978 30.300 0.067 0.000 0.850 352 R HN 0.363 nan 8.270 nan 0.000 0.431 353 E N 0.021 120.271 120.200 0.083 0.000 2.070 353 E HA -0.245 4.105 4.350 0.000 0.000 0.197 353 E C 1.985 178.633 176.600 0.081 0.000 1.004 353 E CA 1.276 57.751 56.400 0.126 0.000 0.805 353 E CB -0.281 29.501 29.700 0.137 0.000 0.744 353 E HN 0.116 nan 8.360 nan 0.000 0.451 354 L N 0.655 121.904 121.223 0.044 0.000 2.089 354 L HA -0.216 4.124 4.340 0.000 0.000 0.213 354 L C 2.375 179.232 176.870 -0.021 0.000 1.079 354 L CA 1.289 56.136 54.840 0.012 0.000 0.758 354 L CB -0.706 41.304 42.059 -0.082 0.000 0.891 354 L HN 0.020 nan 8.230 nan 0.000 0.433 355 V N -1.396 118.455 119.914 -0.106 0.000 2.515 355 V HA -0.259 3.861 4.120 0.000 0.000 0.250 355 V C 2.403 178.406 176.094 -0.152 0.000 1.058 355 V CA 1.454 63.649 62.300 -0.175 0.000 1.064 355 V CB -0.755 30.890 31.823 -0.296 0.000 0.675 355 V HN 0.512 nan 8.190 nan 0.000 0.461 356 H N -1.255 117.852 119.070 0.061 0.000 2.482 356 H HA 0.082 4.638 4.556 0.000 0.000 0.286 356 H C 2.116 177.526 175.328 0.136 0.000 1.017 356 H CA 1.341 57.439 56.048 0.084 0.000 1.322 356 H CB -0.112 29.689 29.762 0.065 0.000 1.426 356 H HN 0.385 nan 8.280 nan 0.000 0.546 357 M N 0.580 120.312 119.600 0.219 0.000 2.108 357 M HA -0.143 4.338 4.480 0.000 0.000 0.261 357 M C 1.890 178.371 176.300 0.302 0.000 1.066 357 M CA 1.463 56.920 55.300 0.261 0.000 1.107 357 M CB -0.109 32.605 32.600 0.191 0.000 1.356 357 M HN 0.097 nan 8.290 nan 0.000 0.406 358 I N 0.587 121.256 120.570 0.166 0.000 2.127 358 I HA -0.373 3.797 4.170 0.000 0.000 0.241 358 I C 1.599 177.763 176.117 0.078 0.000 1.075 358 I CA 2.046 63.406 61.300 0.100 0.000 1.334 358 I CB -0.819 37.218 38.000 0.061 0.000 1.040 358 I HN 0.487 nan 8.210 nan 0.000 0.405 359 N N -0.618 118.155 118.700 0.121 0.000 2.457 359 N HA -0.177 4.563 4.740 0.000 0.000 0.180 359 N C 1.636 177.202 175.510 0.093 0.000 1.050 359 N CA 0.588 53.695 53.050 0.095 0.000 0.906 359 N CB -0.101 38.460 38.487 0.124 0.000 0.968 359 N HN 0.451 nan 8.380 nan 0.000 0.445 360 W N 2.352 123.640 121.300 -0.020 0.000 2.379 360 W HA -0.004 4.656 4.660 0.000 0.000 0.307 360 W C 2.317 178.749 176.519 -0.145 0.000 1.200 360 W CA 1.384 58.696 57.345 -0.055 0.000 1.297 360 W CB -0.454 28.986 29.460 -0.034 0.000 1.140 360 W HN -0.041 nan 8.180 nan 0.000 0.507 361 A N 1.380 123.853 122.820 -0.579 0.000 1.892 361 A HA -0.299 4.021 4.320 0.000 0.000 0.218 361 A C 2.001 178.995 177.584 -0.983 0.000 1.188 361 A CA 2.464 53.763 52.037 -1.230 0.000 0.631 361 A CB -0.951 17.446 19.000 -1.005 0.000 0.822 361 A HN 0.439 nan 8.150 nan 0.000 0.447 362 K N -0.731 119.401 120.400 -0.447 0.000 2.152 362 K HA -0.144 4.176 4.320 0.000 0.000 0.206 362 K C 2.015 178.529 176.600 -0.144 0.000 1.048 362 K CA 1.423 57.636 56.287 -0.125 0.000 0.933 362 K CB -0.203 32.290 32.500 -0.011 0.000 0.721 362 K HN 0.464 nan 8.250 nan 0.000 0.447 363 R N 0.719 121.065 120.500 -0.257 0.000 2.276 363 R HA 0.049 4.390 4.340 0.000 0.000 0.203 363 R C 0.428 176.566 176.300 -0.269 0.000 1.017 363 R CA 0.119 56.096 56.100 -0.205 0.000 1.010 363 R CB 0.033 30.241 30.300 -0.154 0.000 0.900 363 R HN -0.067 nan 8.270 nan 0.000 0.469 364 V N 4.298 123.936 119.914 -0.461 0.000 2.479 364 V HA 0.065 4.185 4.120 0.000 0.000 0.281 364 V C -2.037 173.975 176.094 -0.138 0.000 1.031 364 V CA -1.484 60.585 62.300 -0.386 0.000 1.038 364 V CB 0.908 32.354 31.823 -0.627 0.000 0.981 364 V HN 0.016 nan 8.190 nan 0.000 0.478 365 P HA 0.142 nan 4.420 nan 0.000 0.261 365 P C 0.987 178.303 177.300 0.026 0.000 1.183 365 P CA 1.437 64.526 63.100 -0.018 0.000 0.761 365 P CB 0.437 32.127 31.700 -0.016 0.000 0.785 366 G N 2.697 111.523 108.800 0.044 0.000 2.234 366 G HA2 -0.395 3.565 3.960 0.000 0.000 0.260 366 G HA3 -0.395 3.565 3.960 0.000 0.000 0.260 366 G C 0.867 175.750 174.900 -0.028 0.000 0.987 366 G CA 0.308 45.440 45.100 0.054 0.000 0.625 366 G HN 0.509 nan 8.290 nan 0.000 0.532 367 F N 1.250 121.123 119.950 -0.129 0.000 2.102 367 F HA 0.099 4.626 4.527 0.000 0.000 0.298 367 F C 2.476 178.202 175.800 -0.123 0.000 1.105 367 F CA 2.439 60.349 58.000 -0.151 0.000 1.239 367 F CB -0.269 38.620 39.000 -0.185 0.000 0.991 367 F HN 0.178 nan 8.300 nan 0.000 0.474 368 V N 0.534 120.507 119.914 0.099 0.000 3.383 368 V HA -0.168 3.952 4.120 0.000 0.000 0.272 368 V C 0.866 176.923 176.094 -0.062 0.000 1.181 368 V CA 1.849 64.165 62.300 0.027 0.000 1.171 368 V CB -0.906 30.965 31.823 0.080 0.000 0.800 368 V HN 0.361 nan 8.190 nan 0.000 0.515 369 D N -0.347 119.993 120.400 -0.100 0.000 2.349 369 D HA 0.173 4.814 4.640 0.000 0.000 0.214 369 D C 0.637 176.859 176.300 -0.131 0.000 1.063 369 D CA 0.111 54.081 54.000 -0.051 0.000 0.847 369 D CB 0.476 41.333 40.800 0.095 0.000 0.933 369 D HN 0.400 nan 8.370 nan 0.000 0.513 370 L N 0.957 122.009 121.223 -0.285 0.000 2.421 370 L HA 0.180 4.520 4.340 0.000 0.000 0.263 370 L C 1.201 177.961 176.870 -0.184 0.000 1.122 370 L CA -0.679 53.986 54.840 -0.291 0.000 0.804 370 L CB 0.798 42.591 42.059 -0.444 0.000 1.150 370 L HN -0.115 nan 8.230 nan 0.000 0.457 371 T N -0.805 113.675 114.554 -0.123 0.000 2.928 371 T HA 0.012 4.362 4.350 0.000 0.000 0.305 371 T C 1.084 175.751 174.700 -0.055 0.000 1.035 371 T CA -0.544 61.516 62.100 -0.067 0.000 1.145 371 T CB 0.630 69.470 68.868 -0.047 0.000 0.963 371 T HN 0.478 nan 8.240 nan 0.000 0.545 372 L N 2.429 123.639 121.223 -0.022 0.000 2.137 372 L HA -0.121 4.219 4.340 0.000 0.000 0.213 372 L C 2.389 179.281 176.870 0.037 0.000 1.085 372 L CA 2.345 57.184 54.840 -0.002 0.000 0.760 372 L CB -1.369 40.700 42.059 0.017 0.000 0.893 372 L HN 1.051 nan 8.230 nan 0.000 0.434 373 H N -1.388 117.659 119.070 -0.039 0.000 2.387 373 H HA -0.150 4.407 4.556 0.000 0.000 0.299 373 H C 1.645 176.967 175.328 -0.011 0.000 1.090 373 H CA 1.960 57.996 56.048 -0.020 0.000 1.332 373 H CB 0.221 29.960 29.762 -0.038 0.000 1.386 373 H HN 0.399 nan 8.280 nan 0.000 0.516 374 D N -0.089 120.391 120.400 0.133 0.000 2.213 374 D HA -0.102 4.538 4.640 0.000 0.000 0.205 374 D C 2.127 178.417 176.300 -0.016 0.000 0.961 374 D CA 0.724 54.759 54.000 0.059 0.000 0.853 374 D CB -0.115 40.651 40.800 -0.057 0.000 0.967 374 D HN 0.613 nan 8.370 nan 0.000 0.496 375 Q N 0.510 120.235 119.800 -0.126 0.000 2.084 375 Q HA -0.085 4.256 4.340 0.000 0.000 0.202 375 Q C 2.378 178.472 176.000 0.157 0.000 0.978 375 Q CA 0.913 56.631 55.803 -0.143 0.000 0.844 375 Q CB -0.072 28.570 28.738 -0.159 0.000 0.898 375 Q HN 0.134 nan 8.270 nan 0.000 0.426 376 V N 0.884 120.849 119.914 0.085 0.000 2.261 376 V HA -0.301 3.820 4.120 0.000 0.000 0.246 376 V C 2.353 178.502 176.094 0.091 0.000 1.047 376 V CA 2.087 64.430 62.300 0.072 0.000 1.015 376 V CB -0.825 30.985 31.823 -0.021 0.000 0.642 376 V HN 0.513 nan 8.190 nan 0.000 0.446 377 H N -0.457 118.603 119.070 -0.016 0.000 2.290 377 H HA -0.165 4.392 4.556 0.000 0.000 0.298 377 H C 2.266 177.643 175.328 0.081 0.000 1.087 377 H CA 2.022 58.072 56.048 0.003 0.000 1.291 377 H CB -0.011 29.754 29.762 0.006 0.000 1.369 377 H HN 0.216 nan 8.280 nan 0.000 0.492 378 L N 0.802 122.166 121.223 0.235 0.000 2.043 378 L HA -0.212 4.128 4.340 0.000 0.000 0.212 378 L C 2.939 179.939 176.870 0.218 0.000 1.075 378 L CA 1.211 56.196 54.840 0.241 0.000 0.752 378 L CB -1.230 41.029 42.059 0.333 0.000 0.891 378 L HN 0.277 nan 8.230 nan 0.000 0.432 379 L N -1.313 120.056 121.223 0.243 0.000 2.072 379 L HA -0.097 4.243 4.340 0.000 0.000 0.205 379 L C 1.414 178.457 176.870 0.288 0.000 1.079 379 L CA 0.352 55.347 54.840 0.258 0.000 0.752 379 L CB -0.285 41.913 42.059 0.233 0.000 0.906 379 L HN 0.263 nan 8.230 nan 0.000 0.436 383 W N 0.769 122.144 121.300 0.125 0.000 2.318 383 W HA -0.144 4.516 4.660 -0.000 0.000 0.313 383 W C 1.276 177.836 176.519 0.068 0.000 1.221 383 W CA 1.466 58.869 57.345 0.095 0.000 1.266 383 W CB -1.101 28.415 29.460 0.093 0.000 1.150 383 W HN 0.268 nan 8.180 nan 0.000 0.496 384 L N 1.047 121.815 121.223 -0.758 0.000 2.109 384 L HA -0.163 4.177 4.340 0.000 0.000 0.207 384 L C 2.814 179.541 176.870 -0.238 0.000 1.086 384 L CA 1.831 56.289 54.840 -0.636 0.000 0.760 384 L CB -0.361 41.087 42.059 -1.018 0.000 0.910 384 L HN -0.021 nan 8.230 nan 0.000 0.437 385 E N -0.033 120.056 120.200 -0.184 0.000 2.038 385 E HA -0.269 4.081 4.350 0.000 0.000 0.195 385 E C 2.174 178.775 176.600 0.001 0.000 1.000 385 E CA 1.516 57.883 56.400 -0.055 0.000 0.803 385 E CB 0.025 29.719 29.700 -0.011 0.000 0.750 385 E HN 0.346 nan 8.360 nan 0.000 0.448 386 I N 0.627 121.207 120.570 0.018 0.000 2.091 386 I HA -0.280 3.891 4.170 0.000 0.000 0.239 386 I C 2.375 178.498 176.117 0.010 0.000 1.061 386 I CA 1.115 62.415 61.300 0.001 0.000 1.317 386 I CB -0.995 37.011 38.000 0.010 0.000 1.031 386 I HN 0.200 nan 8.210 nan 0.000 0.401 387 L N 0.048 121.305 121.223 0.058 0.000 2.034 387 L HA -0.260 4.080 4.340 0.000 0.000 0.217 387 L C 2.680 179.596 176.870 0.077 0.000 1.077 387 L CA 2.077 56.973 54.840 0.093 0.000 0.769 387 L CB -0.822 41.334 42.059 0.161 0.000 0.890 387 L HN 0.221 nan 8.230 nan 0.000 0.435 388 M N -2.168 117.460 119.600 0.047 0.000 2.077 388 M HA -0.207 4.273 4.480 0.000 0.000 0.261 388 M C 2.183 178.532 176.300 0.082 0.000 1.070 388 M CA 1.333 56.657 55.300 0.039 0.000 1.125 388 M CB -0.430 32.175 32.600 0.008 0.000 1.339 388 M HN 0.167 nan 8.290 nan 0.000 0.409 389 I N 0.880 121.529 120.570 0.131 0.000 2.248 389 I HA -0.227 3.943 4.170 0.000 0.000 0.248 389 I C 2.202 178.539 176.117 0.367 0.000 1.107 389 I CA 1.859 63.321 61.300 0.270 0.000 1.373 389 I CB -1.147 37.006 38.000 0.255 0.000 1.055 389 I HN 0.326 nan 8.210 nan 0.000 0.418 390 G N 0.703 109.662 108.800 0.265 0.000 2.421 390 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 390 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 390 G C 1.764 176.749 174.900 0.142 0.000 1.171 390 G CA 0.520 45.777 45.100 0.262 0.000 0.775 390 G HN 0.417 nan 8.290 nan 0.000 0.543 391 L N 0.487 121.743 121.223 0.057 0.000 2.046 391 L HA -0.067 4.273 4.340 0.000 0.000 0.208 391 L C 2.892 179.703 176.870 -0.098 0.000 1.077 391 L CA 1.208 56.000 54.840 -0.080 0.000 0.747 391 L CB -0.244 41.709 42.059 -0.177 0.000 0.896 391 L HN 0.150 nan 8.230 nan 0.000 0.432 392 V N -0.708 119.204 119.914 -0.004 0.000 2.453 392 V HA -0.308 3.812 4.120 0.000 0.000 0.247 392 V C 2.071 178.238 176.094 0.121 0.000 1.048 392 V CA 1.861 64.170 62.300 0.016 0.000 1.049 392 V CB -0.514 31.337 31.823 0.047 0.000 0.672 392 V HN 0.667 nan 8.190 nan 0.000 0.457 393 W N 1.191 122.446 121.300 -0.076 0.000 2.353 393 W HA -0.262 4.398 4.660 0.000 0.000 0.319 393 W C 2.599 178.958 176.519 -0.266 0.000 1.207 393 W CA 1.866 59.023 57.345 -0.313 0.000 1.291 393 W CB -0.294 28.570 29.460 -0.994 0.000 1.159 393 W HN 0.101 nan 8.180 nan 0.000 0.478 394 R N 0.514 120.826 120.500 -0.314 0.000 2.211 394 R HA -0.152 4.188 4.340 0.000 0.000 0.240 394 R C 2.072 178.208 176.300 -0.273 0.000 1.144 394 R CA 1.988 57.881 56.100 -0.345 0.000 0.992 394 R CB -0.321 29.897 30.300 -0.137 0.000 0.869 394 R HN -0.004 nan 8.270 nan 0.000 0.462 395 S N -0.414 115.152 115.700 -0.224 0.000 2.556 395 S HA 0.116 4.586 4.470 0.000 0.000 0.216 395 S C 1.356 175.862 174.600 -0.157 0.000 0.970 395 S CA -0.166 57.951 58.200 -0.138 0.000 0.912 395 S CB 0.217 63.305 63.200 -0.186 0.000 0.790 395 S HN 0.283 nan 8.310 nan 0.000 0.504 396 M N 1.143 120.584 119.600 -0.265 0.000 2.149 396 M HA -0.097 4.384 4.480 0.000 0.000 0.261 396 M C 1.261 177.407 176.300 -0.257 0.000 1.064 396 M CA 1.427 56.588 55.300 -0.233 0.000 1.102 396 M CB -0.278 32.138 32.600 -0.307 0.000 1.369 396 M HN 0.236 nan 8.290 nan 0.000 0.408 397 E N -0.589 119.375 120.200 -0.393 0.000 2.368 397 E HA 0.009 4.359 4.350 0.000 0.000 0.188 397 E C -0.384 175.828 176.600 -0.647 0.000 1.061 397 E CA 0.125 56.240 56.400 -0.475 0.000 0.933 397 E CB 0.162 29.551 29.700 -0.519 0.000 1.091 397 E HN 0.467 nan 8.360 nan 0.000 0.458 398 H N 0.792 119.780 119.070 -0.138 0.000 2.379 398 H HA 0.198 4.754 4.556 0.000 0.000 0.229 398 H C -2.410 172.860 175.328 -0.097 0.000 1.423 398 H CA -2.269 53.712 56.048 -0.111 0.000 1.375 398 H CB 0.343 30.031 29.762 -0.122 0.000 1.592 398 H HN 0.064 nan 8.280 nan 0.000 0.507 399 P HA -0.019 nan 4.420 nan 0.000 0.260 399 P C 1.241 178.541 177.300 0.000 0.000 1.172 399 P CA 1.438 64.526 63.100 -0.018 0.000 0.760 399 P CB 0.784 32.468 31.700 -0.025 0.000 0.773 400 G N 2.102 110.893 108.800 -0.015 0.000 2.284 400 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 400 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 400 G C -0.077 174.812 174.900 -0.018 0.000 1.009 400 G CA -0.057 45.037 45.100 -0.010 0.000 0.625 400 G HN 0.693 nan 8.290 nan 0.000 0.501 401 K N 0.084 120.462 120.400 -0.036 0.000 2.433 401 K HA 0.812 5.132 4.320 0.000 0.000 0.252 401 K C -1.050 175.448 176.600 -0.169 0.000 1.015 401 K CA -1.028 55.214 56.287 -0.077 0.000 0.860 401 K CB 2.150 34.610 32.500 -0.066 0.000 1.359 401 K HN 0.224 nan 8.250 nan 0.000 0.452 402 L N 1.719 122.784 121.223 -0.264 0.000 2.305 402 L HA 0.331 4.671 4.340 0.000 0.000 0.284 402 L C 0.014 176.639 176.870 -0.409 0.000 1.013 402 L CA -0.885 53.669 54.840 -0.476 0.000 0.819 402 L CB 1.478 42.994 42.059 -0.906 0.000 1.227 402 L HN 0.390 nan 8.230 nan 0.000 0.417 403 L N 4.046 125.054 121.223 -0.358 0.000 2.536 403 L HA 0.140 4.480 4.340 0.000 0.000 0.242 403 L C 0.796 177.562 176.870 -0.174 0.000 1.280 403 L CA 0.086 54.793 54.840 -0.221 0.000 1.221 403 L CB -0.170 41.797 42.059 -0.154 0.000 1.449 403 L HN 0.652 nan 8.230 nan 0.000 0.405 404 F N 1.568 121.483 119.950 -0.059 0.000 2.147 404 F HA -0.181 4.347 4.527 0.001 0.000 0.301 404 F C 1.462 177.270 175.800 0.013 0.000 1.084 404 F CA 1.355 59.348 58.000 -0.011 0.000 1.268 404 F CB -0.155 38.859 39.000 0.023 0.000 1.009 404 F HN 0.525 nan 8.300 nan 0.000 0.486 405 A N -2.481 120.450 122.820 0.185 0.000 2.597 405 A HA 0.490 4.810 4.320 0.000 0.000 0.292 405 A C -2.086 175.556 177.584 0.096 0.000 1.057 405 A CA -1.032 51.081 52.037 0.128 0.000 0.674 405 A CB 0.216 19.321 19.000 0.175 0.000 1.278 405 A HN -0.185 nan 8.150 nan 0.000 0.416 406 P HA -0.192 nan 4.420 nan 0.000 0.218 406 P C 0.678 178.070 177.300 0.153 0.000 1.150 406 P CA 2.186 65.364 63.100 0.130 0.000 0.841 406 P CB 0.037 31.839 31.700 0.170 0.000 0.784 407 N N -1.913 116.898 118.700 0.185 0.000 2.234 407 N HA 0.118 4.859 4.740 0.000 0.000 0.227 407 N C -0.389 175.069 175.510 -0.087 0.000 1.151 407 N CA -0.082 52.988 53.050 0.035 0.000 0.865 407 N CB -0.071 38.441 38.487 0.042 0.000 1.066 407 N HN 0.042 nan 8.380 nan 0.000 0.515 408 L N 1.097 122.318 121.223 -0.004 0.000 2.529 408 L HA 0.438 4.778 4.340 0.000 0.000 0.258 408 L C -1.410 175.490 176.870 0.050 0.000 1.032 408 L CA -0.403 54.447 54.840 0.016 0.000 0.899 408 L CB 1.406 43.551 42.059 0.145 0.000 1.174 408 L HN 0.100 nan 8.230 nan 0.000 0.458 409 L N 5.541 126.746 121.223 -0.031 0.000 2.313 409 L HA 0.465 4.805 4.340 0.000 0.000 0.273 409 L C -0.842 176.033 176.870 0.009 0.000 1.028 409 L CA -0.237 54.564 54.840 -0.064 0.000 0.871 409 L CB 0.949 42.907 42.059 -0.167 0.000 1.242 409 L HN 0.503 nan 8.230 nan 0.000 0.434 410 L N 3.594 124.887 121.223 0.116 0.000 2.379 410 L HA 0.427 4.767 4.340 0.000 0.000 0.269 410 L C 0.190 177.146 176.870 0.143 0.000 1.084 410 L CA -0.493 54.457 54.840 0.184 0.000 0.802 410 L CB 1.576 43.893 42.059 0.430 0.000 1.175 410 L HN 0.554 nan 8.230 nan 0.000 0.448 411 D N 0.948 121.446 120.400 0.163 0.000 2.687 411 D HA 0.181 4.821 4.640 0.000 0.000 0.264 411 D C 0.611 177.060 176.300 0.249 0.000 1.091 411 D CA -0.764 53.327 54.000 0.152 0.000 1.123 411 D CB 1.270 42.108 40.800 0.064 0.000 1.407 411 D HN 0.343 nan 8.370 nan 0.000 0.591 412 R N -0.257 120.355 120.500 0.187 0.000 2.096 412 R HA -0.159 4.181 4.340 0.000 0.000 0.235 412 R C 1.532 177.848 176.300 0.027 0.000 1.127 412 R CA 2.212 58.429 56.100 0.196 0.000 0.968 412 R CB -0.454 29.919 30.300 0.121 0.000 0.861 412 R HN 0.607 nan 8.270 nan 0.000 0.440 413 N N -0.027 118.672 118.700 -0.002 0.000 2.216 413 N HA -0.154 4.586 4.740 0.000 0.000 0.183 413 N C 1.575 177.013 175.510 -0.119 0.000 1.017 413 N CA 0.773 53.789 53.050 -0.056 0.000 0.861 413 N CB -0.302 38.167 38.487 -0.029 0.000 0.986 413 N HN 0.261 nan 8.380 nan 0.000 0.428 414 Q N -0.042 119.691 119.800 -0.111 0.000 2.308 414 Q HA -0.065 4.275 4.340 0.000 0.000 0.209 414 Q C 1.994 177.777 176.000 -0.362 0.000 0.985 414 Q CA 1.258 56.934 55.803 -0.211 0.000 0.881 414 Q CB -0.259 28.374 28.738 -0.175 0.000 0.917 414 Q HN 0.679 nan 8.270 nan 0.000 0.443 415 G N 1.255 109.751 108.800 -0.506 0.000 2.453 415 G HA2 -0.124 3.836 3.960 0.000 0.000 0.215 415 G HA3 -0.124 3.836 3.960 0.000 0.000 0.215 415 G C 0.574 175.155 174.900 -0.533 0.000 1.147 415 G CA 0.252 44.784 45.100 -0.946 0.000 0.802 415 G HN 0.286 nan 8.290 nan 0.000 0.535 419 E N 3.175 123.387 120.200 0.020 0.000 2.384 419 E HA 0.554 4.904 4.350 0.000 0.000 0.266 419 E C 1.204 177.858 176.600 0.090 0.000 1.012 419 E CA 0.541 56.957 56.400 0.026 0.000 0.901 419 E CB 0.821 30.535 29.700 0.023 0.000 0.967 419 E HN 1.535 nan 8.360 nan 0.000 0.435 420 G N 2.879 111.687 108.800 0.014 0.000 2.299 420 G HA2 -0.357 3.603 3.960 0.000 0.000 0.237 420 G HA3 -0.357 3.603 3.960 0.000 0.000 0.237 420 G C 0.958 175.692 174.900 -0.277 0.000 1.027 420 G CA 0.335 45.417 45.100 -0.030 0.000 0.619 420 G HN 0.448 nan 8.290 nan 0.000 0.513 421 M N 0.601 120.013 119.600 -0.313 0.000 2.065 421 M HA 0.020 4.500 4.480 0.000 0.000 0.259 421 M C 2.753 178.913 176.300 -0.234 0.000 1.069 421 M CA 2.227 57.305 55.300 -0.370 0.000 1.110 421 M CB -1.298 31.096 32.600 -0.342 0.000 1.328 421 M HN 0.414 nan 8.290 nan 0.000 0.405 422 V N 0.626 120.406 119.914 -0.223 0.000 2.380 422 V HA -0.272 3.849 4.120 0.000 0.000 0.251 422 V C 2.332 178.422 176.094 -0.008 0.000 1.063 422 V CA 1.897 64.108 62.300 -0.147 0.000 1.055 422 V CB -0.370 31.379 31.823 -0.124 0.000 0.657 422 V HN 0.413 nan 8.190 nan 0.000 0.455 423 E N -0.061 120.122 120.200 -0.029 0.000 2.085 423 E HA -0.192 4.158 4.350 0.000 0.000 0.194 423 E C 2.043 178.662 176.600 0.033 0.000 0.994 423 E CA 1.989 58.390 56.400 0.002 0.000 0.801 423 E CB -0.345 29.347 29.700 -0.012 0.000 0.743 423 E HN 0.691 nan 8.360 nan 0.000 0.453 424 I N -0.195 120.392 120.570 0.028 0.000 2.252 424 I HA -0.215 3.955 4.170 0.000 0.000 0.245 424 I C 2.270 178.474 176.117 0.144 0.000 1.102 424 I CA 0.678 62.013 61.300 0.059 0.000 1.385 424 I CB -0.281 37.732 38.000 0.021 0.000 1.064 424 I HN -0.004 nan 8.210 nan 0.000 0.414 425 F N 1.399 121.325 119.950 -0.039 0.000 2.095 425 F HA -0.323 4.204 4.527 0.001 0.000 0.298 425 F C 2.350 178.128 175.800 -0.037 0.000 1.104 425 F CA 1.493 59.482 58.000 -0.019 0.000 1.232 425 F CB -0.168 38.825 39.000 -0.012 0.000 0.987 425 F HN 0.113 nan 8.300 nan 0.000 0.475 426 D N -0.093 120.411 120.400 0.173 0.000 2.158 426 D HA -0.214 4.427 4.640 0.000 0.000 0.197 426 D C 2.178 178.480 176.300 0.004 0.000 0.995 426 D CA 1.487 55.526 54.000 0.066 0.000 0.846 426 D CB -0.242 40.585 40.800 0.045 0.000 0.941 426 D HN 0.319 nan 8.370 nan 0.000 0.456 427 M N -0.542 119.060 119.600 0.002 0.000 2.236 427 M HA -0.015 4.465 4.480 0.000 0.000 0.266 427 M C 2.277 178.537 176.300 -0.065 0.000 1.070 427 M CA 0.620 55.902 55.300 -0.031 0.000 1.137 427 M CB -0.034 32.563 32.600 -0.004 0.000 1.378 427 M HN -0.031 nan 8.290 nan 0.000 0.426 428 L N 0.312 121.485 121.223 -0.084 0.000 2.056 428 L HA -0.192 4.148 4.340 0.000 0.000 0.207 428 L C 2.396 179.159 176.870 -0.179 0.000 1.078 428 L CA 1.115 55.864 54.840 -0.151 0.000 0.749 428 L CB -0.609 41.312 42.059 -0.230 0.000 0.901 428 L HN 0.303 nan 8.230 nan 0.000 0.433 429 L N -0.437 120.683 121.223 -0.170 0.000 1.970 429 L HA -0.265 4.076 4.340 0.000 0.000 0.212 429 L C 2.926 179.730 176.870 -0.110 0.000 1.071 429 L CA 1.438 56.194 54.840 -0.141 0.000 0.751 429 L CB -0.877 41.125 42.059 -0.095 0.000 0.889 429 L HN 0.271 nan 8.230 nan 0.000 0.432 430 A N -0.357 122.411 122.820 -0.087 0.000 1.873 430 A HA -0.259 4.061 4.320 0.000 0.000 0.218 430 A C 2.359 179.879 177.584 -0.105 0.000 1.193 430 A CA 2.678 54.669 52.037 -0.078 0.000 0.629 430 A CB -1.131 17.829 19.000 -0.067 0.000 0.826 430 A HN 0.447 nan 8.150 nan 0.000 0.447 431 T N -0.537 113.933 114.554 -0.140 0.000 2.652 431 T HA -0.176 4.174 4.350 0.000 0.000 0.267 431 T C 2.259 176.746 174.700 -0.356 0.000 1.039 431 T CA 1.804 63.752 62.100 -0.253 0.000 1.153 431 T CB -0.534 68.185 68.868 -0.249 0.000 0.863 431 T HN 0.575 nan 8.240 nan 0.000 0.428 432 S N 0.667 116.223 115.700 -0.241 0.000 2.389 432 S HA -0.234 4.236 4.470 0.000 0.000 0.229 432 S C 2.367 176.916 174.600 -0.085 0.000 1.048 432 S CA 2.198 60.308 58.200 -0.150 0.000 1.117 432 S CB -0.904 62.216 63.200 -0.133 0.000 1.020 432 S HN 0.438 nan 8.310 nan 0.000 0.430 433 S N 0.420 116.070 115.700 -0.083 0.000 2.372 433 S HA -0.205 4.265 4.470 0.000 0.000 0.227 433 S C 2.009 176.601 174.600 -0.014 0.000 1.044 433 S CA 2.013 60.186 58.200 -0.045 0.000 1.050 433 S CB -0.521 62.652 63.200 -0.045 0.000 0.901 433 S HN 0.599 nan 8.310 nan 0.000 0.447 434 R N -0.564 119.908 120.500 -0.047 0.000 2.091 434 R HA -0.082 4.258 4.340 0.000 0.000 0.238 434 R C 1.950 178.332 176.300 0.137 0.000 1.136 434 R CA 1.949 58.048 56.100 -0.001 0.000 0.959 434 R CB -0.480 29.789 30.300 -0.051 0.000 0.856 434 R HN 0.388 nan 8.270 nan 0.000 0.437 435 F N 0.637 120.604 119.950 0.030 0.000 2.095 435 F HA -0.137 4.390 4.527 0.000 0.000 0.298 435 F C 2.467 178.283 175.800 0.027 0.000 1.104 435 F CA 1.422 59.453 58.000 0.052 0.000 1.232 435 F CB -0.999 38.056 39.000 0.092 0.000 0.987 435 F HN 0.039 nan 8.300 nan 0.000 0.475 436 R N 0.413 121.024 120.500 0.185 0.000 2.105 436 R HA -0.188 4.152 4.340 0.000 0.000 0.239 436 R C 2.100 178.429 176.300 0.049 0.000 1.135 436 R CA 1.555 57.688 56.100 0.056 0.000 0.967 436 R CB -0.900 29.390 30.300 -0.016 0.000 0.861 436 R HN 0.307 nan 8.270 nan 0.000 0.442 437 M N -0.233 119.403 119.600 0.060 0.000 2.374 437 M HA -0.027 4.454 4.480 0.000 0.000 0.264 437 M C 1.288 177.620 176.300 0.054 0.000 1.067 437 M CA 1.407 56.732 55.300 0.042 0.000 1.103 437 M CB 0.170 32.791 32.600 0.035 0.000 1.402 437 M HN 0.325 nan 8.290 nan 0.000 0.444 438 M N -2.511 117.142 119.600 0.089 0.000 2.484 438 M HA 0.304 4.784 4.480 0.000 0.000 0.307 438 M C -0.041 176.299 176.300 0.066 0.000 1.149 438 M CA -0.049 55.297 55.300 0.078 0.000 0.972 438 M CB 0.319 32.980 32.600 0.101 0.000 1.400 438 M HN 0.008 nan 8.290 nan 0.000 0.508 439 N N 2.412 121.149 118.700 0.062 0.000 2.725 439 N HA -0.146 4.594 4.740 0.000 0.000 0.251 439 N C -0.708 174.838 175.510 0.061 0.000 1.031 439 N CA 0.405 53.483 53.050 0.047 0.000 0.720 439 N CB -0.866 37.637 38.487 0.027 0.000 0.930 439 N HN 0.579 nan 8.380 nan 0.000 0.543 440 L N 1.147 122.419 121.223 0.083 0.000 2.540 440 L HA -0.006 4.334 4.340 0.000 0.000 0.276 440 L C 0.554 177.528 176.870 0.174 0.000 1.212 440 L CA 0.912 55.788 54.840 0.060 0.000 0.893 440 L CB 0.584 42.611 42.059 -0.053 0.000 1.138 440 L HN 0.082 nan 8.230 nan 0.000 0.491 441 Q N 3.507 123.366 119.800 0.098 0.000 2.222 441 Q HA 0.301 4.641 4.340 0.000 0.000 0.252 441 Q C 1.106 177.148 176.000 0.069 0.000 0.926 441 Q CA 0.355 56.239 55.803 0.134 0.000 0.899 441 Q CB 1.478 30.253 28.738 0.061 0.000 1.250 441 Q HN 0.886 nan 8.270 nan 0.000 0.441 442 G N 1.960 110.858 108.800 0.163 0.000 2.503 442 G HA2 -0.326 3.635 3.960 0.000 0.000 0.221 442 G HA3 -0.326 3.635 3.960 0.000 0.000 0.221 442 G C 1.050 175.888 174.900 -0.104 0.000 1.131 442 G CA 1.096 46.160 45.100 -0.061 0.000 0.756 442 G HN 0.629 nan 8.290 nan 0.000 0.572 443 E N 0.144 120.324 120.200 -0.034 0.000 2.110 443 E HA -0.041 4.309 4.350 0.000 0.000 0.193 443 E C 2.454 179.003 176.600 -0.085 0.000 0.988 443 E CA 1.124 57.497 56.400 -0.045 0.000 0.804 443 E CB -0.058 29.637 29.700 -0.009 0.000 0.745 443 E HN 0.593 nan 8.360 nan 0.000 0.458 444 E N -0.156 119.990 120.200 -0.090 0.000 2.072 444 E HA -0.155 4.195 4.350 0.000 0.000 0.191 444 E C 1.718 178.204 176.600 -0.190 0.000 0.985 444 E CA 0.785 57.117 56.400 -0.114 0.000 0.801 444 E CB -0.148 29.493 29.700 -0.099 0.000 0.750 444 E HN 0.260 nan 8.360 nan 0.000 0.452 445 F N 1.366 121.054 119.950 -0.436 0.000 2.095 445 F HA -0.255 4.272 4.527 0.000 0.000 0.298 445 F C 2.115 177.664 175.800 -0.419 0.000 1.104 445 F CA 1.526 59.164 58.000 -0.604 0.000 1.232 445 F CB -0.194 38.045 39.000 -1.268 0.000 0.987 445 F HN -0.070 nan 8.300 nan 0.000 0.475 446 V N -1.443 118.068 119.914 -0.671 0.000 2.407 446 V HA -0.271 3.849 4.120 0.000 0.000 0.248 446 V C 2.410 178.289 176.094 -0.358 0.000 1.055 446 V CA 1.540 63.487 62.300 -0.589 0.000 1.049 446 V CB -1.978 29.700 31.823 -0.243 0.000 0.662 446 V HN 0.585 nan 8.190 nan 0.000 0.455 447 C N 0.256 119.404 119.300 -0.253 0.000 2.413 447 C HA -0.095 4.365 4.460 0.000 0.000 0.277 447 C C 2.746 177.637 174.990 -0.166 0.000 1.228 447 C CA 1.016 59.939 59.018 -0.157 0.000 1.731 447 C CB -1.312 26.362 27.740 -0.110 0.000 2.042 447 C HN 0.534 nan 8.230 nan 0.000 0.468 448 L N 1.230 122.318 121.223 -0.225 0.000 1.978 448 L HA -0.185 4.155 4.340 0.000 0.000 0.218 448 L C 2.559 179.331 176.870 -0.164 0.000 1.075 448 L CA 1.838 56.578 54.840 -0.167 0.000 0.767 448 L CB -1.593 40.373 42.059 -0.155 0.000 0.890 448 L HN 0.396 nan 8.230 nan 0.000 0.434 449 K N -0.168 120.020 120.400 -0.353 0.000 2.030 449 K HA -0.228 4.093 4.320 0.000 0.000 0.222 449 K C 2.136 178.756 176.600 0.034 0.000 1.056 449 K CA 2.208 58.346 56.287 -0.247 0.000 0.957 449 K CB -0.412 31.804 32.500 -0.473 0.000 0.727 449 K HN 0.308 nan 8.250 nan 0.000 0.452 450 S N 1.107 116.841 115.700 0.058 0.000 2.359 450 S HA -0.150 4.321 4.470 0.000 0.000 0.224 450 S C 2.130 176.771 174.600 0.070 0.000 1.035 450 S CA 1.413 59.672 58.200 0.098 0.000 1.018 450 S CB -0.296 62.915 63.200 0.018 0.000 0.876 450 S HN 0.238 nan 8.310 nan 0.000 0.448 451 I N 1.410 121.996 120.570 0.026 0.000 2.163 451 I HA -0.202 3.968 4.170 0.000 0.000 0.243 451 I C 2.133 178.288 176.117 0.063 0.000 1.085 451 I CA 1.192 62.513 61.300 0.034 0.000 1.347 451 I CB -0.412 37.594 38.000 0.010 0.000 1.044 451 I HN 0.251 nan 8.210 nan 0.000 0.408 452 I N 0.169 120.776 120.570 0.062 0.000 2.151 452 I HA -0.340 3.830 4.170 0.000 0.000 0.243 452 I C 2.598 178.790 176.117 0.125 0.000 1.080 452 I CA 1.530 62.880 61.300 0.083 0.000 1.339 452 I CB -0.405 37.636 38.000 0.069 0.000 1.039 452 I HN 0.286 nan 8.210 nan 0.000 0.409 453 L N 0.953 122.279 121.223 0.171 0.000 1.989 453 L HA -0.212 4.129 4.340 0.000 0.000 0.211 453 L C 2.289 179.278 176.870 0.198 0.000 1.071 453 L CA 1.952 56.921 54.840 0.215 0.000 0.749 453 L CB -0.468 41.736 42.059 0.242 0.000 0.890 453 L HN 0.128 nan 8.230 nan 0.000 0.431 454 L N -0.449 120.873 121.223 0.165 0.000 2.217 454 L HA -0.129 4.211 4.340 0.000 0.000 0.211 454 L C 2.217 179.174 176.870 0.146 0.000 1.107 454 L CA 1.326 56.263 54.840 0.160 0.000 0.783 454 L CB -0.663 41.471 42.059 0.124 0.000 0.919 454 L HN 0.518 nan 8.230 nan 0.000 0.442 455 N N 0.101 118.873 118.700 0.120 0.000 2.373 455 N HA -0.045 4.695 4.740 0.000 0.000 0.181 455 N C 0.573 176.154 175.510 0.119 0.000 1.082 455 N CA 0.039 53.150 53.050 0.101 0.000 0.885 455 N CB 0.458 38.982 38.487 0.061 0.000 0.977 455 N HN 0.235 nan 8.380 nan 0.000 0.462 456 S N -0.348 115.432 115.700 0.133 0.000 2.546 456 S HA 0.442 4.912 4.470 0.000 0.000 0.290 456 S C 1.009 175.704 174.600 0.157 0.000 1.290 456 S CA 0.293 58.570 58.200 0.129 0.000 1.069 456 S CB 1.142 64.417 63.200 0.126 0.000 0.846 456 S HN 0.534 nan 8.310 nan 0.000 0.495 457 G N 1.971 110.855 108.800 0.140 0.000 3.110 457 G HA2 0.024 3.984 3.960 0.000 0.000 0.238 457 G HA3 0.024 3.984 3.960 0.000 0.000 0.238 457 G C -0.207 174.793 174.900 0.167 0.000 1.647 457 G CA 0.072 45.278 45.100 0.178 0.000 1.146 457 G HN 1.973 nan 8.290 nan 0.000 0.545 458 V N -1.049 118.978 119.914 0.188 0.000 3.304 458 V HA 0.628 4.748 4.120 0.000 0.000 0.287 458 V C -1.355 174.861 176.094 0.203 0.000 1.640 458 V CA -0.063 62.338 62.300 0.169 0.000 1.051 458 V CB 1.415 33.316 31.823 0.130 0.000 1.175 458 V HN 1.672 nan 8.190 nan 0.000 0.475 459 Y N 0.584 120.918 120.300 0.055 0.000 2.518 459 Y HA 0.674 5.224 4.550 0.000 0.000 0.332 459 Y C 1.005 176.895 175.900 -0.017 0.000 1.276 459 Y CA 0.856 58.966 58.100 0.017 0.000 1.418 459 Y CB 1.628 40.103 38.460 0.026 0.000 1.527 459 Y HN 0.893 nan 8.280 nan 0.000 0.549 473 D N -0.202 120.157 120.400 -0.069 0.000 2.333 473 D HA -0.062 4.578 4.640 0.000 0.000 0.208 473 D C 1.571 177.917 176.300 0.076 0.000 0.984 473 D CA 0.788 54.753 54.000 -0.059 0.000 0.873 473 D CB 0.356 41.143 40.800 -0.022 0.000 0.935 473 D HN 0.344 nan 8.370 nan 0.000 0.521 474 H N 0.929 119.983 119.070 -0.027 0.000 2.253 474 H HA -0.100 4.457 4.556 0.000 0.000 0.296 474 H C 2.161 177.508 175.328 0.032 0.000 1.074 474 H CA 1.511 57.556 56.048 -0.005 0.000 1.263 474 H CB -0.683 29.063 29.762 -0.027 0.000 1.363 474 H HN 0.156 nan 8.280 nan 0.000 0.489 475 I N 0.296 120.971 120.570 0.175 0.000 2.181 475 I HA -0.370 3.800 4.170 0.000 0.000 0.247 475 I C 2.553 178.838 176.117 0.281 0.000 1.081 475 I CA 1.878 63.265 61.300 0.146 0.000 1.340 475 I CB -0.433 37.651 38.000 0.139 0.000 1.036 475 I HN 0.448 nan 8.210 nan 0.000 0.417 476 H N -0.500 118.626 119.070 0.093 0.000 2.462 476 H HA -0.030 4.527 4.556 0.000 0.000 0.292 476 H C 2.384 177.745 175.328 0.056 0.000 1.049 476 H CA 0.427 56.512 56.048 0.063 0.000 1.334 476 H CB 0.169 29.956 29.762 0.040 0.000 1.404 476 H HN 0.336 nan 8.280 nan 0.000 0.544 477 R N 0.316 120.931 120.500 0.192 0.000 2.055 477 R HA -0.081 4.259 4.340 0.000 0.000 0.228 477 R C 2.475 178.836 176.300 0.102 0.000 1.143 477 R CA 1.124 57.291 56.100 0.113 0.000 0.945 477 R CB -0.647 29.696 30.300 0.071 0.000 0.841 477 R HN 0.132 nan 8.270 nan 0.000 0.429 478 V N 1.652 121.652 119.914 0.143 0.000 2.828 478 V HA -0.179 3.941 4.120 0.000 0.000 0.260 478 V C 1.771 177.909 176.094 0.074 0.000 1.101 478 V CA 1.517 63.882 62.300 0.109 0.000 1.123 478 V CB -0.323 31.581 31.823 0.134 0.000 0.704 478 V HN 0.284 nan 8.190 nan 0.000 0.493 479 L N -0.428 120.842 121.223 0.078 0.000 2.068 479 L HA -0.032 4.308 4.340 0.000 0.000 0.204 479 L C 2.389 179.273 176.870 0.023 0.000 1.076 479 L CA 1.826 56.691 54.840 0.042 0.000 0.753 479 L CB -0.514 41.559 42.059 0.024 0.000 0.910 479 L HN 0.274 nan 8.230 nan 0.000 0.439 480 D N -0.251 120.165 120.400 0.027 0.000 2.264 480 D HA -0.146 4.494 4.640 0.000 0.000 0.208 480 D C 2.096 178.408 176.300 0.020 0.000 0.966 480 D CA 0.741 54.752 54.000 0.018 0.000 0.864 480 D CB 0.151 40.964 40.800 0.022 0.000 0.933 480 D HN 0.197 nan 8.370 nan 0.000 0.499 481 K N 0.377 120.792 120.400 0.024 0.000 1.973 481 K HA -0.037 4.283 4.320 0.000 0.000 0.210 481 K C 2.309 178.914 176.600 0.008 0.000 1.045 481 K CA 0.503 56.798 56.287 0.015 0.000 0.937 481 K CB -0.328 32.183 32.500 0.018 0.000 0.721 481 K HN 0.180 nan 8.250 nan 0.000 0.438 482 I N 1.333 121.908 120.570 0.008 0.000 2.236 482 I HA -0.324 3.846 4.170 0.000 0.000 0.249 482 I C 2.204 178.321 176.117 0.000 0.000 1.102 482 I CA 1.399 62.698 61.300 -0.001 0.000 1.365 482 I CB -0.632 37.367 38.000 -0.002 0.000 1.051 482 I HN 0.245 nan 8.210 nan 0.000 0.420 483 T N 0.045 114.603 114.554 0.007 0.000 2.708 483 T HA -0.180 4.170 4.350 0.000 0.000 0.266 483 T C 1.446 176.159 174.700 0.023 0.000 1.037 483 T CA 1.744 63.851 62.100 0.012 0.000 1.146 483 T CB -0.348 68.528 68.868 0.014 0.000 0.865 483 T HN 0.333 nan 8.240 nan 0.000 0.435 484 D N 0.872 121.287 120.400 0.025 0.000 2.117 484 D HA -0.066 4.575 4.640 0.000 0.000 0.197 484 D C 2.363 178.696 176.300 0.055 0.000 0.987 484 D CA 1.237 55.261 54.000 0.039 0.000 0.829 484 D CB -0.686 40.130 40.800 0.028 0.000 0.961 484 D HN 0.319 nan 8.370 nan 0.000 0.460 485 T N 1.039 115.608 114.554 0.025 0.000 2.607 485 T HA -0.169 4.181 4.350 0.000 0.000 0.267 485 T C 2.124 176.854 174.700 0.051 0.000 1.049 485 T CA 0.669 62.784 62.100 0.025 0.000 1.162 485 T CB -0.577 68.285 68.868 -0.009 0.000 0.863 485 T HN 0.113 nan 8.240 nan 0.000 0.424 486 L N 0.482 121.718 121.223 0.021 0.000 1.963 486 L HA -0.170 4.170 4.340 0.000 0.000 0.220 486 L C 2.598 179.481 176.870 0.022 0.000 1.076 486 L CA 1.501 56.347 54.840 0.010 0.000 0.772 486 L CB -0.564 41.493 42.059 -0.003 0.000 0.892 486 L HN 0.274 nan 8.230 nan 0.000 0.435 487 I N -0.989 119.598 120.570 0.029 0.000 2.248 487 I HA -0.371 3.799 4.170 0.000 0.000 0.248 487 I C 2.505 178.632 176.117 0.017 0.000 1.107 487 I CA 1.594 62.901 61.300 0.012 0.000 1.373 487 I CB -1.435 36.578 38.000 0.021 0.000 1.055 487 I HN 0.481 nan 8.210 nan 0.000 0.418 488 H N 1.230 120.286 119.070 -0.024 0.000 2.353 488 H HA -0.130 4.426 4.556 0.000 0.000 0.300 488 H C 2.411 177.725 175.328 -0.024 0.000 1.090 488 H CA 1.455 57.490 56.048 -0.022 0.000 1.327 488 H CB 0.104 29.856 29.762 -0.016 0.000 1.383 488 H HN 0.248 nan 8.280 nan 0.000 0.508 489 L N 0.106 121.376 121.223 0.078 0.000 1.990 489 L HA -0.286 4.054 4.340 0.000 0.000 0.213 489 L C 2.985 179.834 176.870 -0.035 0.000 1.072 489 L CA 1.587 56.443 54.840 0.026 0.000 0.755 489 L CB -0.459 41.612 42.059 0.020 0.000 0.889 489 L HN 0.324 nan 8.230 nan 0.000 0.432 490 M N -0.649 118.924 119.600 -0.044 0.000 2.067 490 M HA -0.191 4.289 4.480 0.000 0.000 0.260 490 M C 2.606 178.852 176.300 -0.090 0.000 1.069 490 M CA 1.836 57.100 55.300 -0.060 0.000 1.117 490 M CB -0.810 31.753 32.600 -0.062 0.000 1.334 490 M HN 0.315 nan 8.290 nan 0.000 0.407 491 A N 1.065 123.809 122.820 -0.127 0.000 1.881 491 A HA -0.274 4.046 4.320 0.000 0.000 0.219 491 A C 2.229 179.719 177.584 -0.157 0.000 1.215 491 A CA 2.491 54.431 52.037 -0.161 0.000 0.648 491 A CB -1.021 17.839 19.000 -0.233 0.000 0.832 491 A HN 0.509 nan 8.150 nan 0.000 0.455 492 K N -0.552 119.732 120.400 -0.194 0.000 2.281 492 K HA -0.070 4.250 4.320 0.000 0.000 0.203 492 K C 1.548 178.108 176.600 -0.068 0.000 1.046 492 K CA 1.103 57.310 56.287 -0.133 0.000 0.938 492 K CB -0.251 32.189 32.500 -0.099 0.000 0.737 492 K HN 0.453 nan 8.250 nan 0.000 0.458 493 A N -0.030 122.754 122.820 -0.060 0.000 2.308 493 A HA 0.264 4.584 4.320 0.000 0.000 0.217 493 A C 0.814 178.376 177.584 -0.037 0.000 1.216 493 A CA 0.530 52.545 52.037 -0.036 0.000 0.864 493 A CB 0.116 19.101 19.000 -0.026 0.000 0.902 493 A HN 0.395 nan 8.150 nan 0.000 0.499 494 G N -0.687 108.084 108.800 -0.049 0.000 2.303 494 G HA2 -0.132 3.828 3.960 0.000 0.000 0.260 494 G HA3 -0.132 3.828 3.960 0.000 0.000 0.260 494 G C -0.374 174.501 174.900 -0.041 0.000 1.106 494 G CA 0.131 45.206 45.100 -0.042 0.000 0.900 494 G HN 0.362 nan 8.290 nan 0.000 0.495 495 L N 0.708 121.899 121.223 -0.054 0.000 2.334 495 L HA 0.803 5.143 4.340 0.000 0.000 0.272 495 L C 1.309 178.141 176.870 -0.063 0.000 1.020 495 L CA -0.032 54.775 54.840 -0.054 0.000 0.812 495 L CB 1.718 43.740 42.059 -0.062 0.000 1.264 495 L HN 0.448 nan 8.230 nan 0.000 0.439 496 T N -0.963 113.559 114.554 -0.053 0.000 2.849 496 T HA 0.166 4.516 4.350 0.000 0.000 0.284 496 T C 1.345 175.994 174.700 -0.086 0.000 1.004 496 T CA -0.637 61.430 62.100 -0.054 0.000 1.021 496 T CB 0.544 69.394 68.868 -0.030 0.000 1.013 496 T HN 0.346 nan 8.240 nan 0.000 0.527 497 L N 0.921 122.093 121.223 -0.085 0.000 2.051 497 L HA -0.155 4.185 4.340 0.000 0.000 0.214 497 L C 2.818 179.594 176.870 -0.156 0.000 1.076 497 L CA 2.202 56.953 54.840 -0.148 0.000 0.758 497 L CB -1.451 40.591 42.059 -0.029 0.000 0.890 497 L HN 0.964 nan 8.230 nan 0.000 0.433 498 Q N -0.778 119.018 119.800 -0.007 0.000 2.123 498 Q HA -0.199 4.141 4.340 0.000 0.000 0.199 498 Q C 2.061 178.073 176.000 0.020 0.000 0.966 498 Q CA 1.139 56.982 55.803 0.066 0.000 0.845 498 Q CB 0.140 28.913 28.738 0.058 0.000 0.907 498 Q HN 0.589 nan 8.270 nan 0.000 0.439 499 Q N -0.313 119.474 119.800 -0.022 0.000 2.230 499 Q HA -0.156 4.184 4.340 0.000 0.000 0.202 499 Q C 1.987 177.957 176.000 -0.050 0.000 0.963 499 Q CA 1.017 56.806 55.803 -0.023 0.000 0.866 499 Q CB 0.081 28.803 28.738 -0.026 0.000 0.931 499 Q HN 0.474 nan 8.270 nan 0.000 0.452 500 Q N 0.077 119.801 119.800 -0.126 0.000 1.990 500 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 500 Q C 1.785 177.701 176.000 -0.141 0.000 0.980 500 Q CA 1.513 57.206 55.803 -0.183 0.000 0.832 500 Q CB -0.145 28.401 28.738 -0.321 0.000 0.897 500 Q HN 0.602 nan 8.270 nan 0.000 0.427 501 H N 0.306 119.373 119.070 -0.004 0.000 2.387 501 H HA -0.126 4.430 4.556 0.000 0.000 0.299 501 H C 2.205 177.532 175.328 -0.001 0.000 1.099 501 H CA 1.245 57.291 56.048 -0.003 0.000 1.315 501 H CB 0.080 29.841 29.762 -0.003 0.000 1.380 501 H HN 0.266 nan 8.280 nan 0.000 0.513 502 Q N 0.302 120.167 119.800 0.108 0.000 2.061 502 Q HA -0.195 4.145 4.340 0.000 0.000 0.204 502 Q C 2.422 178.447 176.000 0.042 0.000 0.984 502 Q CA 1.395 57.236 55.803 0.063 0.000 0.846 502 Q CB -0.044 28.721 28.738 0.044 0.000 0.902 502 Q HN 0.414 nan 8.270 nan 0.000 0.421 503 R N 0.351 120.866 120.500 0.025 0.000 2.090 503 R HA -0.133 4.207 4.340 0.000 0.000 0.228 503 R C 2.247 178.560 176.300 0.022 0.000 1.110 503 R CA 0.648 56.759 56.100 0.019 0.000 0.973 503 R CB -0.172 30.130 30.300 0.003 0.000 0.869 503 R HN 0.206 nan 8.270 nan 0.000 0.440 504 L N 1.036 122.274 121.223 0.024 0.000 1.989 504 L HA -0.103 4.237 4.340 0.000 0.000 0.211 504 L C 2.274 179.164 176.870 0.033 0.000 1.071 504 L CA 2.327 57.185 54.840 0.030 0.000 0.749 504 L CB -0.889 41.199 42.059 0.050 0.000 0.890 504 L HN 0.238 nan 8.230 nan 0.000 0.431 505 A N -1.257 121.588 122.820 0.042 0.000 1.933 505 A HA -0.258 4.062 4.320 0.000 0.000 0.218 505 A C 2.205 179.801 177.584 0.020 0.000 1.175 505 A CA 1.851 53.906 52.037 0.029 0.000 0.628 505 A CB -0.599 18.420 19.000 0.032 0.000 0.814 505 A HN 0.704 nan 8.150 nan 0.000 0.444 506 Q N -0.674 119.142 119.800 0.027 0.000 2.084 506 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 506 Q C 2.070 178.094 176.000 0.039 0.000 0.978 506 Q CA 1.432 57.252 55.803 0.028 0.000 0.844 506 Q CB -0.287 28.476 28.738 0.041 0.000 0.898 506 Q HN 0.701 nan 8.270 nan 0.000 0.426 507 L N 0.154 121.407 121.223 0.050 0.000 2.027 507 L HA -0.180 4.160 4.340 0.000 0.000 0.206 507 L C 2.248 179.152 176.870 0.057 0.000 1.074 507 L CA 0.918 55.803 54.840 0.077 0.000 0.745 507 L CB -0.379 41.700 42.059 0.034 0.000 0.898 507 L HN 0.214 nan 8.230 nan 0.000 0.433 508 L N -0.955 120.283 121.223 0.025 0.000 2.131 508 L HA -0.210 4.130 4.340 0.000 0.000 0.210 508 L C 2.488 179.350 176.870 -0.013 0.000 1.092 508 L CA 0.512 55.359 54.840 0.012 0.000 0.759 508 L CB -0.459 41.605 42.059 0.008 0.000 0.903 508 L HN 0.262 nan 8.230 nan 0.000 0.435 509 L N -0.170 121.031 121.223 -0.037 0.000 2.083 509 L HA -0.176 4.164 4.340 0.000 0.000 0.209 509 L C 2.383 179.106 176.870 -0.244 0.000 1.083 509 L CA 1.683 56.461 54.840 -0.102 0.000 0.752 509 L CB -0.678 41.325 42.059 -0.093 0.000 0.899 509 L HN 0.126 nan 8.230 nan 0.000 0.433 510 I N -1.039 119.410 120.570 -0.202 0.000 2.264 510 I HA -0.328 3.842 4.170 0.000 0.000 0.248 510 I C 2.315 178.364 176.117 -0.112 0.000 1.111 510 I CA 0.908 62.052 61.300 -0.261 0.000 1.382 510 I CB -0.193 37.821 38.000 0.023 0.000 1.060 510 I HN 0.191 nan 8.210 nan 0.000 0.418 511 L N -0.593 120.630 121.223 -0.001 0.000 2.129 511 L HA -0.277 4.063 4.340 0.000 0.000 0.212 511 L C 2.647 179.546 176.870 0.047 0.000 1.087 511 L CA 1.482 56.351 54.840 0.049 0.000 0.757 511 L CB -0.845 41.244 42.059 0.051 0.000 0.896 511 L HN 0.304 nan 8.230 nan 0.000 0.434 512 S N -0.665 115.044 115.700 0.015 0.000 2.359 512 S HA -0.234 4.237 4.470 0.000 0.000 0.224 512 S C 1.859 176.575 174.600 0.194 0.000 1.035 512 S CA 1.360 59.610 58.200 0.083 0.000 1.018 512 S CB -0.333 62.908 63.200 0.068 0.000 0.876 512 S HN 0.537 nan 8.310 nan 0.000 0.448 513 H N -0.207 118.879 119.070 0.027 0.000 2.422 513 H HA -0.027 4.530 4.556 0.000 0.000 0.298 513 H C 2.097 177.459 175.328 0.056 0.000 1.098 513 H CA 1.472 57.533 56.048 0.021 0.000 1.315 513 H CB -0.092 29.650 29.762 -0.034 0.000 1.382 513 H HN 0.388 nan 8.280 nan 0.000 0.523 514 I N 0.283 120.951 120.570 0.163 0.000 2.286 514 I HA -0.199 3.971 4.170 0.000 0.000 0.245 514 I C 2.692 178.855 176.117 0.076 0.000 1.104 514 I CA 0.615 61.972 61.300 0.095 0.000 1.397 514 I CB -0.029 38.019 38.000 0.081 0.000 1.072 514 I HN 0.048 nan 8.210 nan 0.000 0.417 515 R N 0.604 121.159 120.500 0.092 0.000 2.094 515 R HA -0.291 4.049 4.340 0.000 0.000 0.239 515 R C 2.351 178.690 176.300 0.065 0.000 1.137 515 R CA 2.124 58.266 56.100 0.069 0.000 0.943 515 R CB -0.919 29.434 30.300 0.088 0.000 0.850 515 R HN 0.408 nan 8.270 nan 0.000 0.433 516 H N -0.695 118.392 119.070 0.028 0.000 2.319 516 H HA -0.085 4.471 4.556 0.000 0.000 0.299 516 H C 1.965 177.287 175.328 -0.010 0.000 1.092 516 H CA 2.645 58.700 56.048 0.011 0.000 1.302 516 H CB -0.105 29.664 29.762 0.012 0.000 1.373 516 H HN 0.210 nan 8.280 nan 0.000 0.497 517 M N -1.124 118.515 119.600 0.065 0.000 2.117 517 M HA -0.189 4.291 4.480 0.000 0.000 0.262 517 M C 2.666 178.917 176.300 -0.081 0.000 1.065 517 M CA 1.598 56.894 55.300 -0.008 0.000 1.114 517 M CB -0.187 32.427 32.600 0.023 0.000 1.361 517 M HN 0.270 nan 8.290 nan 0.000 0.408 518 S N 0.546 116.196 115.700 -0.083 0.000 2.370 518 S HA -0.169 4.302 4.470 0.000 0.000 0.226 518 S C 1.614 176.103 174.600 -0.186 0.000 1.033 518 S CA 1.671 59.780 58.200 -0.152 0.000 1.011 518 S CB -0.294 62.819 63.200 -0.145 0.000 0.852 518 S HN 0.448 nan 8.310 nan 0.000 0.457 519 N N 1.156 119.755 118.700 -0.168 0.000 2.142 519 N HA 0.010 4.750 4.740 0.000 0.000 0.186 519 N C 1.744 177.153 175.510 -0.167 0.000 1.023 519 N CA 0.890 53.840 53.050 -0.167 0.000 0.852 519 N CB -0.254 38.140 38.487 -0.154 0.000 0.998 519 N HN 0.384 nan 8.380 nan 0.000 0.424 520 K N 0.440 120.715 120.400 -0.207 0.000 2.057 520 K HA 0.016 4.336 4.320 0.000 0.000 0.206 520 K C 2.027 178.602 176.600 -0.043 0.000 1.050 520 K CA 0.973 57.175 56.287 -0.141 0.000 0.935 520 K CB -0.735 31.664 32.500 -0.168 0.000 0.715 520 K HN 0.213 nan 8.250 nan 0.000 0.439 521 G N 1.748 110.518 108.800 -0.050 0.000 2.511 521 G HA2 -0.320 3.641 3.960 0.000 0.000 0.216 521 G HA3 -0.320 3.641 3.960 0.000 0.000 0.216 521 G C 1.598 176.519 174.900 0.036 0.000 1.218 521 G CA 1.294 46.403 45.100 0.015 0.000 0.788 521 G HN 0.197 nan 8.290 nan 0.000 0.560 522 M N 0.374 119.920 119.600 -0.090 0.000 2.116 522 M HA -0.134 4.346 4.480 0.000 0.000 0.255 522 M C 2.204 178.522 176.300 0.030 0.000 1.075 522 M CA 1.889 57.129 55.300 -0.100 0.000 1.087 522 M CB -0.237 32.191 32.600 -0.288 0.000 1.340 522 M HN 0.318 nan 8.290 nan 0.000 0.402 523 E N -1.149 119.071 120.200 0.034 0.000 2.072 523 E HA -0.222 4.128 4.350 0.000 0.000 0.190 523 E C 2.092 178.790 176.600 0.164 0.000 0.982 523 E CA 1.287 57.740 56.400 0.089 0.000 0.803 523 E CB -0.578 29.148 29.700 0.043 0.000 0.755 523 E HN 0.747 nan 8.360 nan 0.000 0.453 524 H N 0.586 119.686 119.070 0.051 0.000 2.267 524 H HA -0.175 4.381 4.556 0.000 0.000 0.297 524 H C 2.375 177.745 175.328 0.070 0.000 1.080 524 H CA 1.891 57.971 56.048 0.052 0.000 1.278 524 H CB -0.180 29.601 29.762 0.032 0.000 1.365 524 H HN 0.176 nan 8.280 nan 0.000 0.489 525 L N 0.783 122.036 121.223 0.050 0.000 2.021 525 L HA -0.262 4.078 4.340 0.000 0.000 0.215 525 L C 2.531 179.409 176.870 0.012 0.000 1.074 525 L CA 2.240 57.088 54.840 0.013 0.000 0.760 525 L CB -1.424 40.726 42.059 0.151 0.000 0.889 525 L HN 0.367 nan 8.230 nan 0.000 0.433 526 Y N 0.027 120.316 120.300 -0.018 0.000 2.165 526 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 526 Y C 2.895 178.769 175.900 -0.044 0.000 1.155 526 Y CA 2.312 60.405 58.100 -0.011 0.000 1.164 526 Y CB -0.471 37.997 38.460 0.013 0.000 0.978 526 Y HN 0.496 nan 8.280 nan 0.000 0.513 527 S N -0.288 115.403 115.700 -0.016 0.000 2.399 527 S HA -0.193 4.277 4.470 0.000 0.000 0.231 527 S C 1.883 176.354 174.600 -0.214 0.000 1.022 527 S CA 1.367 59.499 58.200 -0.113 0.000 0.983 527 S CB -0.440 62.755 63.200 -0.007 0.000 0.803 527 S HN 0.473 nan 8.310 nan 0.000 0.480 528 M N 1.660 121.106 119.600 -0.257 0.000 2.254 528 M HA 0.055 4.535 4.480 0.000 0.000 0.265 528 M C 2.334 178.522 176.300 -0.187 0.000 1.066 528 M CA 1.421 56.582 55.300 -0.233 0.000 1.123 528 M CB -1.074 31.359 32.600 -0.277 0.000 1.388 528 M HN 0.552 nan 8.290 nan 0.000 0.425 529 K N 0.349 120.619 120.400 -0.217 0.000 2.026 529 K HA -0.157 4.163 4.320 0.000 0.000 0.208 529 K C 1.979 178.441 176.600 -0.230 0.000 1.048 529 K CA 1.881 58.044 56.287 -0.206 0.000 0.929 529 K CB 0.012 32.379 32.500 -0.222 0.000 0.713 529 K HN 0.351 nan 8.250 nan 0.000 0.439 530 C N 1.594 120.694 119.300 -0.333 0.000 2.667 530 C HA -0.010 4.450 4.460 0.000 0.000 0.287 530 C C 2.309 177.210 174.990 -0.148 0.000 1.256 530 C CA 0.696 59.563 59.018 -0.251 0.000 1.738 530 C CB -0.901 26.664 27.740 -0.291 0.000 2.113 530 C HN 0.517 nan 8.230 nan 0.000 0.470 531 K N 0.838 121.159 120.400 -0.132 0.000 2.334 531 K HA -0.257 4.063 4.320 0.000 0.000 0.204 531 K C 0.631 177.185 176.600 -0.077 0.000 1.043 531 K CA 1.529 57.764 56.287 -0.087 0.000 0.933 531 K CB -0.641 31.810 32.500 -0.081 0.000 0.734 531 K HN 0.563 nan 8.250 nan 0.000 0.479 532 N N 0.063 118.708 118.700 -0.093 0.000 2.735 532 N HA -0.167 4.573 4.740 0.000 0.000 0.248 532 N C 0.583 176.059 175.510 -0.057 0.000 1.083 532 N CA 0.698 53.704 53.050 -0.074 0.000 0.703 532 N CB -1.258 37.193 38.487 -0.060 0.000 1.005 532 N HN -0.007 nan 8.380 nan 0.000 0.550 533 V N -0.794 119.084 119.914 -0.061 0.000 2.220 533 V HA -0.180 3.940 4.120 0.000 0.000 0.242 533 V C 1.549 177.621 176.094 -0.037 0.000 1.041 533 V CA 2.169 64.443 62.300 -0.045 0.000 0.990 533 V CB -0.633 31.162 31.823 -0.048 0.000 0.634 533 V HN 0.370 nan 8.190 nan 0.000 0.452 534 V N -2.031 117.860 119.914 -0.039 0.000 2.630 534 V HA 0.671 4.791 4.120 0.000 0.000 0.305 534 V C -2.724 173.350 176.094 -0.033 0.000 1.046 534 V CA -2.319 59.965 62.300 -0.028 0.000 0.934 534 V CB 0.897 32.710 31.823 -0.017 0.000 1.003 534 V HN 0.350 nan 8.190 nan 0.000 0.451 535 P HA 0.636 nan 4.420 nan 0.000 0.286 535 P C -1.123 176.164 177.300 -0.022 0.000 1.261 535 P CA -0.456 62.628 63.100 -0.027 0.000 0.821 535 P CB 0.984 32.671 31.700 -0.023 0.000 1.013 536 L N 0.541 121.749 121.223 -0.025 0.000 2.342 536 L HA 0.491 4.831 4.340 0.000 0.000 0.271 536 L C 0.471 177.324 176.870 -0.028 0.000 1.008 536 L CA -0.790 54.037 54.840 -0.022 0.000 0.818 536 L CB 1.585 43.632 42.059 -0.020 0.000 1.296 536 L HN 0.228 nan 8.230 nan 0.000 0.427 537 S N 0.355 116.036 115.700 -0.033 0.000 2.576 537 S HA -0.005 4.465 4.470 0.000 0.000 0.276 537 S C 0.582 175.151 174.600 -0.052 0.000 1.339 537 S CA -0.521 57.656 58.200 -0.039 0.000 1.039 537 S CB 0.936 64.112 63.200 -0.040 0.000 0.902 537 S HN 0.662 nan 8.310 nan 0.000 0.516 538 D N 0.859 121.232 120.400 -0.046 0.000 2.191 538 D HA -0.150 4.490 4.640 0.000 0.000 0.195 538 D C 1.666 177.924 176.300 -0.070 0.000 1.003 538 D CA 1.030 55.001 54.000 -0.048 0.000 0.867 538 D CB -0.100 40.677 40.800 -0.037 0.000 0.926 538 D HN 0.376 nan 8.370 nan 0.000 0.450 539 L N 0.090 121.258 121.223 -0.090 0.000 2.049 539 L HA 0.008 4.348 4.340 0.000 0.000 0.203 539 L C 2.195 178.940 176.870 -0.207 0.000 1.074 539 L CA 1.194 55.956 54.840 -0.129 0.000 0.749 539 L CB -0.685 41.300 42.059 -0.124 0.000 0.907 539 L HN 0.070 nan 8.230 nan 0.000 0.439 540 L N -1.006 120.083 121.223 -0.224 0.000 2.013 540 L HA -0.261 4.080 4.340 0.000 0.000 0.212 540 L C 2.548 179.278 176.870 -0.233 0.000 1.073 540 L CA 1.499 56.144 54.840 -0.324 0.000 0.753 540 L CB -0.429 41.515 42.059 -0.191 0.000 0.890 540 L HN 0.361 nan 8.230 nan 0.000 0.432 541 L N 0.353 121.506 121.223 -0.117 0.000 2.043 541 L HA -0.287 4.054 4.340 0.000 0.000 0.212 541 L C 2.463 179.309 176.870 -0.040 0.000 1.075 541 L CA 1.893 56.703 54.840 -0.050 0.000 0.752 541 L CB -0.895 41.144 42.059 -0.034 0.000 0.891 541 L HN 0.338 nan 8.230 nan 0.000 0.432 542 E N -1.692 118.461 120.200 -0.078 0.000 2.072 542 E HA -0.212 4.139 4.350 0.000 0.000 0.191 542 E C 2.104 178.669 176.600 -0.059 0.000 0.985 542 E CA 1.147 57.514 56.400 -0.056 0.000 0.801 542 E CB -0.125 29.531 29.700 -0.072 0.000 0.750 542 E HN 0.378 nan 8.360 nan 0.000 0.452 543 M N 0.285 119.759 119.600 -0.211 0.000 2.279 543 M HA -0.098 4.382 4.480 0.000 0.000 0.264 543 M C 2.313 178.733 176.300 0.201 0.000 1.062 543 M CA 0.921 56.051 55.300 -0.283 0.000 1.099 543 M CB -0.725 31.107 32.600 -1.281 0.000 1.394 543 M HN 0.150 nan 8.290 nan 0.000 0.426 544 L N 1.125 122.444 121.223 0.161 0.000 2.034 544 L HA -0.086 4.254 4.340 0.000 0.000 0.203 544 L C 1.653 178.700 176.870 0.295 0.000 1.074 544 L CA 1.974 57.018 54.840 0.341 0.000 0.748 544 L CB -0.888 41.326 42.059 0.258 0.000 0.905 544 L HN 0.134 nan 8.230 nan 0.000 0.439 545 D N 0.297 120.812 120.400 0.191 0.000 2.271 545 D HA -0.160 4.480 4.640 0.000 0.000 0.207 545 D C 2.082 178.464 176.300 0.138 0.000 0.983 545 D CA 1.239 55.332 54.000 0.155 0.000 0.878 545 D CB -0.254 40.609 40.800 0.105 0.000 0.920 545 D HN 0.499 nan 8.370 nan 0.000 0.479 546 A N -0.217 122.696 122.820 0.156 0.000 2.234 546 A HA -0.193 4.127 4.320 0.000 0.000 0.216 546 A C 1.663 179.273 177.584 0.043 0.000 1.167 546 A CA 1.140 53.233 52.037 0.093 0.000 0.698 546 A CB -0.507 18.550 19.000 0.094 0.000 0.779 546 A HN 0.386 nan 8.150 nan 0.000 0.475 547 H N -1.750 117.365 119.070 0.075 0.000 2.729 547 H HA 0.211 4.767 4.556 0.000 0.000 0.263 547 H C 0.824 176.149 175.328 -0.005 0.000 0.961 547 H CA 0.179 56.255 56.048 0.046 0.000 1.217 547 H CB 0.548 30.354 29.762 0.072 0.000 1.447 547 H HN 0.415 nan 8.280 nan 0.000 0.496 548 R N 0.000 120.550 120.500 0.083 0.000 2.786 548 R HA 0.000 4.340 4.340 0.000 0.000 0.208 548 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 548 R CB 0.000 30.237 30.300 -0.105 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535