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 3l03_1_A DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTXXXX XXXXLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV 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 0.000 174.631 174.600 0.052 0.000 1.055 305 S CA 0.000 58.245 58.200 0.076 0.000 1.107 305 S CB 0.000 63.261 63.200 0.102 0.000 0.593 306 L N 0.906 122.152 121.223 0.037 0.000 2.156 306 L HA 0.260 4.596 4.340 -0.006 0.000 0.208 306 L C 2.369 179.247 176.870 0.013 0.000 1.095 306 L CA 2.315 57.166 54.840 0.018 0.000 0.770 306 L CB -0.120 41.945 42.059 0.010 0.000 0.914 306 L HN 0.699 nan 8.230 nan 0.000 0.439 307 A N 0.029 122.862 122.820 0.022 0.000 2.024 307 A HA -0.154 4.163 4.320 -0.006 0.000 0.220 307 A C 2.185 179.759 177.584 -0.016 0.000 1.164 307 A CA 1.817 53.851 52.037 -0.004 0.000 0.643 307 A CB -0.869 18.124 19.000 -0.012 0.000 0.806 307 A HN 0.544 nan 8.150 nan 0.000 0.451 308 L N -0.579 120.644 121.223 0.000 0.000 2.291 308 L HA -0.076 4.260 4.340 -0.006 0.000 0.214 308 L C 2.303 179.167 176.870 -0.010 0.000 1.120 308 L CA 1.191 56.026 54.840 -0.007 0.000 0.799 308 L CB -0.269 41.797 42.059 0.013 0.000 0.925 308 L HN 0.321 nan 8.230 nan 0.000 0.446 309 S N -0.454 115.243 115.700 -0.007 0.000 2.478 309 S HA 0.154 4.620 4.470 -0.006 0.000 0.222 309 S C 0.935 175.523 174.600 -0.020 0.000 1.008 309 S CA -0.163 58.031 58.200 -0.010 0.000 0.928 309 S CB 0.007 63.204 63.200 -0.005 0.000 0.781 309 S HN 0.162 nan 8.310 nan 0.000 0.518 310 L N 2.956 124.164 121.223 -0.025 0.000 2.529 310 L HA 0.054 4.390 4.340 -0.006 0.000 0.287 310 L C 1.157 177.997 176.870 -0.050 0.000 1.241 310 L CA -0.154 54.664 54.840 -0.035 0.000 0.857 310 L CB -0.037 41.999 42.059 -0.038 0.000 1.113 310 L HN 0.227 nan 8.230 nan 0.000 0.504 311 T N -0.434 114.083 114.554 -0.062 0.000 2.899 311 T HA 0.431 4.778 4.350 -0.006 0.000 0.284 311 T C 1.180 175.795 174.700 -0.142 0.000 1.004 311 T CA -0.295 61.748 62.100 -0.096 0.000 1.043 311 T CB 1.650 70.463 68.868 -0.091 0.000 1.013 311 T HN 0.649 nan 8.240 nan 0.000 0.518 312 A N 1.533 124.207 122.820 -0.244 0.000 1.896 312 A HA -0.200 4.116 4.320 -0.006 0.000 0.220 312 A C 2.078 179.499 177.584 -0.271 0.000 1.206 312 A CA 2.229 54.048 52.037 -0.362 0.000 0.647 312 A CB -1.254 17.219 19.000 -0.878 0.000 0.828 312 A HN 0.941 nan 8.150 nan 0.000 0.455 313 D N -0.902 119.342 120.400 -0.260 0.000 2.144 313 D HA -0.126 4.510 4.640 -0.006 0.000 0.199 313 D C 2.212 178.488 176.300 -0.041 0.000 0.984 313 D CA 1.463 55.419 54.000 -0.072 0.000 0.834 313 D CB -0.329 40.461 40.800 -0.016 0.000 0.955 313 D HN 0.683 nan 8.370 nan 0.000 0.465 314 Q N -0.541 119.225 119.800 -0.057 0.000 2.230 314 Q HA -0.069 4.267 4.340 -0.006 0.000 0.202 314 Q C 1.975 177.955 176.000 -0.034 0.000 0.963 314 Q CA 0.622 56.404 55.803 -0.035 0.000 0.866 314 Q CB 0.002 28.719 28.738 -0.035 0.000 0.931 314 Q HN 0.167 nan 8.270 nan 0.000 0.452 315 M N 0.119 119.690 119.600 -0.049 0.000 2.077 315 M HA -0.131 4.346 4.480 -0.006 0.000 0.261 315 M C 1.906 178.190 176.300 -0.028 0.000 1.070 315 M CA 1.504 56.778 55.300 -0.043 0.000 1.125 315 M CB -0.320 32.247 32.600 -0.054 0.000 1.339 315 M HN -0.009 nan 8.290 nan 0.000 0.409 316 V N -0.189 119.715 119.914 -0.018 0.000 2.282 316 V HA -0.303 3.813 4.120 -0.006 0.000 0.249 316 V C 2.380 178.478 176.094 0.007 0.000 1.057 316 V CA 2.222 64.522 62.300 0.001 0.000 1.032 316 V CB -1.266 30.573 31.823 0.027 0.000 0.645 316 V HN 0.572 nan 8.190 nan 0.000 0.447 317 S N -0.103 115.601 115.700 0.007 0.000 2.356 317 S HA -0.161 4.306 4.470 -0.006 0.000 0.223 317 S C 2.243 176.850 174.600 0.013 0.000 1.032 317 S CA 1.365 59.573 58.200 0.014 0.000 1.005 317 S CB -0.562 62.645 63.200 0.012 0.000 0.867 317 S HN 0.663 nan 8.310 nan 0.000 0.449 318 A N 1.845 124.665 122.820 0.000 0.000 1.873 318 A HA -0.116 4.200 4.320 -0.006 0.000 0.218 318 A C 2.141 179.728 177.584 0.004 0.000 1.193 318 A CA 1.526 53.560 52.037 -0.004 0.000 0.629 318 A CB -0.950 18.037 19.000 -0.022 0.000 0.826 318 A HN 0.462 nan 8.150 nan 0.000 0.447 319 L N -0.836 120.387 121.223 0.002 0.000 2.046 319 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 319 L C 2.625 179.537 176.870 0.070 0.000 1.077 319 L CA 1.044 55.902 54.840 0.030 0.000 0.747 319 L CB -0.658 41.405 42.059 0.007 0.000 0.896 319 L HN 0.373 nan 8.230 nan 0.000 0.432 320 L N -0.305 120.945 121.223 0.045 0.000 2.042 320 L HA -0.248 4.088 4.340 -0.006 0.000 0.210 320 L C 2.235 179.150 176.870 0.075 0.000 1.076 320 L CA 1.193 56.068 54.840 0.058 0.000 0.749 320 L CB -0.622 41.465 42.059 0.046 0.000 0.893 320 L HN 0.280 nan 8.230 nan 0.000 0.432 321 D N 0.105 120.542 120.400 0.062 0.000 2.178 321 D HA -0.124 4.512 4.640 -0.006 0.000 0.201 321 D C 2.054 178.408 176.300 0.090 0.000 0.980 321 D CA 1.369 55.408 54.000 0.064 0.000 0.842 321 D CB 0.023 40.850 40.800 0.044 0.000 0.948 321 D HN 0.313 nan 8.370 nan 0.000 0.472 322 A N 0.556 123.444 122.820 0.113 0.000 2.238 322 A HA -0.044 4.273 4.320 -0.006 0.000 0.208 322 A C 0.902 178.683 177.584 0.328 0.000 1.177 322 A CA 0.151 52.293 52.037 0.174 0.000 0.804 322 A CB -0.020 19.035 19.000 0.093 0.000 0.823 322 A HN -0.071 nan 8.150 nan 0.000 0.482 323 E N 1.778 122.115 120.200 0.227 0.000 2.465 323 E HA 0.131 4.477 4.350 -0.006 0.000 0.260 323 E C -2.074 174.596 176.600 0.118 0.000 0.980 323 E CA -1.306 55.187 56.400 0.156 0.000 0.927 323 E CB 0.423 30.187 29.700 0.106 0.000 0.934 323 E HN 0.372 nan 8.360 nan 0.000 0.459 324 P HA 0.244 nan 4.420 nan 0.000 0.274 324 P C -2.486 174.806 177.300 -0.014 0.000 1.246 324 P CA -1.209 61.916 63.100 0.041 0.000 0.795 324 P CB -0.404 31.291 31.700 -0.008 0.000 1.006 325 P HA 0.300 nan 4.420 nan 0.000 0.274 325 P C -0.218 177.016 177.300 -0.110 0.000 1.237 325 P CA -0.089 62.949 63.100 -0.104 0.000 0.793 325 P CB 0.329 31.908 31.700 -0.202 0.000 0.977 326 I N 1.932 122.471 120.570 -0.052 0.000 2.337 326 I HA 0.141 4.307 4.170 -0.006 0.000 0.291 326 I C 0.449 176.531 176.117 -0.058 0.000 1.046 326 I CA -0.273 60.991 61.300 -0.059 0.000 1.324 326 I CB 0.067 38.033 38.000 -0.056 0.000 1.409 326 I HN 0.075 nan 8.210 nan 0.000 0.494 327 L N 6.367 127.554 121.223 -0.061 0.000 2.439 327 L HA 0.374 4.711 4.340 -0.006 0.000 0.259 327 L C -0.628 176.230 176.870 -0.019 0.000 1.129 327 L CA -0.669 54.178 54.840 0.012 0.000 0.803 327 L CB 0.585 42.662 42.059 0.030 0.000 1.161 327 L HN 0.386 nan 8.230 nan 0.000 0.462 328 Y N -0.181 120.144 120.300 0.041 0.000 2.419 328 Y HA 0.221 4.768 4.550 -0.005 0.000 0.328 328 Y C 0.694 176.644 175.900 0.082 0.000 1.162 328 Y CA 0.228 58.363 58.100 0.059 0.000 1.174 328 Y CB 2.054 40.542 38.460 0.048 0.000 1.228 328 Y HN 0.519 nan 8.280 nan 0.000 0.473 329 S N 1.137 116.976 115.700 0.232 0.000 2.632 329 S HA 0.066 4.533 4.470 -0.006 0.000 0.267 329 S C 0.947 175.692 174.600 0.242 0.000 1.276 329 S CA -0.581 57.748 58.200 0.216 0.000 0.998 329 S CB 0.567 63.905 63.200 0.229 0.000 0.953 329 S HN 0.796 nan 8.310 nan 0.000 0.547 330 E N 1.906 122.226 120.200 0.199 0.000 2.442 330 E HA -0.082 4.264 4.350 -0.006 0.000 0.195 330 E C 0.134 176.851 176.600 0.195 0.000 1.030 330 E CA -0.119 56.379 56.400 0.162 0.000 0.869 330 E CB -0.507 29.264 29.700 0.119 0.000 0.857 330 E HN 0.687 nan 8.360 nan 0.000 0.505 331 Y N 3.573 123.929 120.300 0.094 0.000 3.121 331 Y HA -0.180 4.366 4.550 -0.007 0.000 0.357 331 Y C -0.432 175.495 175.900 0.046 0.000 1.250 331 Y CA 0.240 58.391 58.100 0.085 0.000 1.594 331 Y CB 0.132 38.673 38.460 0.135 0.000 1.145 331 Y HN -0.044 nan 8.280 nan 0.000 0.604 332 D N 8.795 129.105 120.400 -0.149 0.000 2.392 332 D HA 0.329 4.965 4.640 -0.006 0.000 0.228 332 D C -1.930 173.922 176.300 -0.747 0.000 1.074 332 D CA -2.313 51.474 54.000 -0.354 0.000 0.838 332 D CB 1.427 42.152 40.800 -0.124 0.000 1.067 332 D HN 0.290 nan 8.370 nan 0.000 0.511 333 P HA -0.201 nan 4.420 nan 0.000 0.217 333 P C 1.125 178.221 177.300 -0.340 0.000 1.148 333 P CA 1.396 64.077 63.100 -0.697 0.000 0.834 333 P CB -0.138 31.353 31.700 -0.349 0.000 0.783 334 T N -4.371 110.040 114.554 -0.238 0.000 2.985 334 T HA 0.036 4.382 4.350 -0.006 0.000 0.266 334 T C 1.148 175.786 174.700 -0.102 0.000 1.076 334 T CA 0.279 62.301 62.100 -0.130 0.000 1.135 334 T CB -0.196 68.614 68.868 -0.097 0.000 0.890 334 T HN -0.119 nan 8.240 nan 0.000 0.480 335 R N 2.788 123.225 120.500 -0.106 0.000 2.297 335 R HA 0.495 4.831 4.340 -0.006 0.000 0.308 335 R C -2.663 173.567 176.300 -0.118 0.000 1.029 335 R CA -2.612 53.447 56.100 -0.068 0.000 0.929 335 R CB 0.489 30.771 30.300 -0.029 0.000 1.046 335 R HN 0.280 nan 8.270 nan 0.000 0.461 336 P HA 0.158 nan 4.420 nan 0.000 0.272 336 P C -0.565 176.622 177.300 -0.190 0.000 1.230 336 P CA -0.128 62.864 63.100 -0.180 0.000 0.788 336 P CB 0.391 32.055 31.700 -0.060 0.000 0.949 337 F N 0.064 120.015 119.950 0.002 0.000 2.385 337 F HA 0.480 5.003 4.527 -0.006 0.000 0.336 337 F C 1.228 177.003 175.800 -0.042 0.000 1.100 337 F CA 0.005 57.977 58.000 -0.048 0.000 1.116 337 F CB 1.146 40.089 39.000 -0.096 0.000 1.166 337 F HN 0.156 nan 8.300 nan 0.000 0.511 338 S N 0.972 116.786 115.700 0.190 0.000 2.806 338 S HA 0.298 4.765 4.470 -0.006 0.000 0.315 338 S C 0.822 175.439 174.600 0.028 0.000 1.127 338 S CA -0.507 57.740 58.200 0.079 0.000 0.918 338 S CB 1.456 64.687 63.200 0.051 0.000 1.240 338 S HN 0.771 nan 8.310 nan 0.000 0.552 339 E N 0.154 120.352 120.200 -0.004 0.000 2.086 339 E HA 0.033 4.379 4.350 -0.006 0.000 0.190 339 E C 1.860 178.442 176.600 -0.031 0.000 0.975 339 E CA 0.946 57.325 56.400 -0.034 0.000 0.813 339 E CB -0.352 29.329 29.700 -0.031 0.000 0.768 339 E HN 0.681 nan 8.360 nan 0.000 0.457 340 A N 0.712 123.523 122.820 -0.015 0.000 2.015 340 A HA -0.121 4.195 4.320 -0.006 0.000 0.219 340 A C 2.249 179.830 177.584 -0.005 0.000 1.163 340 A CA 1.695 53.723 52.037 -0.015 0.000 0.646 340 A CB -0.490 18.505 19.000 -0.009 0.000 0.806 340 A HN 0.330 nan 8.150 nan 0.000 0.448 341 S N -1.039 114.671 115.700 0.016 0.000 2.395 341 S HA -0.125 4.342 4.470 -0.006 0.000 0.225 341 S C 2.040 176.658 174.600 0.029 0.000 1.027 341 S CA 1.570 59.799 58.200 0.048 0.000 0.965 341 S CB -0.332 62.926 63.200 0.097 0.000 0.812 341 S HN 0.502 nan 8.310 nan 0.000 0.482 342 M N 1.091 120.671 119.600 -0.033 0.000 2.132 342 M HA 0.159 4.635 4.480 -0.006 0.000 0.263 342 M C 1.886 178.089 176.300 -0.161 0.000 1.065 342 M CA 1.645 56.831 55.300 -0.190 0.000 1.122 342 M CB -0.425 31.990 32.600 -0.309 0.000 1.365 342 M HN 0.239 nan 8.290 nan 0.000 0.411 343 M N -0.198 119.345 119.600 -0.095 0.000 2.229 343 M HA 0.052 4.528 4.480 -0.006 0.000 0.264 343 M C 2.224 178.497 176.300 -0.044 0.000 1.063 343 M CA 1.485 56.746 55.300 -0.064 0.000 1.114 343 M CB -1.987 30.589 32.600 -0.041 0.000 1.387 343 M HN 0.510 nan 8.290 nan 0.000 0.420 344 G N 0.423 109.205 108.800 -0.029 0.000 2.446 344 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.217 344 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.217 344 G C 1.677 176.574 174.900 -0.004 0.000 1.168 344 G CA 0.513 45.610 45.100 -0.006 0.000 0.771 344 G HN 0.386 nan 8.290 nan 0.000 0.551 345 L N -0.069 121.142 121.223 -0.020 0.000 2.017 345 L HA -0.017 4.320 4.340 -0.006 0.000 0.208 345 L C 2.974 179.813 176.870 -0.053 0.000 1.073 345 L CA 0.677 55.506 54.840 -0.018 0.000 0.745 345 L CB -0.477 41.560 42.059 -0.036 0.000 0.894 345 L HN 0.189 nan 8.230 nan 0.000 0.432 346 L N -0.426 120.721 121.223 -0.127 0.000 2.046 346 L HA -0.197 4.140 4.340 -0.006 0.000 0.208 346 L C 2.800 179.665 176.870 -0.008 0.000 1.077 346 L CA 2.008 56.761 54.840 -0.145 0.000 0.747 346 L CB -1.025 40.905 42.059 -0.216 0.000 0.896 346 L HN 0.497 nan 8.230 nan 0.000 0.432 347 T N -3.859 110.699 114.554 0.007 0.000 2.937 347 T HA -0.129 4.217 4.350 -0.006 0.000 0.260 347 T C 1.780 176.504 174.700 0.041 0.000 1.051 347 T CA 0.848 62.974 62.100 0.044 0.000 1.141 347 T CB -0.420 68.468 68.868 0.034 0.000 0.879 347 T HN 0.236 nan 8.240 nan 0.000 0.459 348 N N 1.434 120.154 118.700 0.032 0.000 2.069 348 N HA -0.127 4.609 4.740 -0.006 0.000 0.191 348 N C 1.952 177.499 175.510 0.061 0.000 1.031 348 N CA 1.522 54.598 53.050 0.042 0.000 0.852 348 N CB -0.518 37.997 38.487 0.046 0.000 1.018 348 N HN 0.332 nan 8.380 nan 0.000 0.423 349 L N 1.604 122.868 121.223 0.068 0.000 1.971 349 L HA -0.133 4.203 4.340 -0.006 0.000 0.215 349 L C 2.519 179.454 176.870 0.108 0.000 1.072 349 L CA 2.409 57.304 54.840 0.092 0.000 0.758 349 L CB -1.379 40.736 42.059 0.093 0.000 0.889 349 L HN 0.261 nan 8.230 nan 0.000 0.433 350 A N -0.890 122.002 122.820 0.120 0.000 1.917 350 A HA -0.353 3.963 4.320 -0.006 0.000 0.219 350 A C 2.095 179.735 177.584 0.094 0.000 1.182 350 A CA 2.271 54.398 52.037 0.150 0.000 0.633 350 A CB -1.222 17.905 19.000 0.211 0.000 0.819 350 A HN 0.702 nan 8.150 nan 0.000 0.448 351 D N -1.298 119.134 120.400 0.052 0.000 2.144 351 D HA -0.127 4.509 4.640 -0.006 0.000 0.200 351 D C 2.153 178.476 176.300 0.038 0.000 0.978 351 D CA 1.216 55.221 54.000 0.007 0.000 0.833 351 D CB -0.081 40.717 40.800 -0.004 0.000 0.961 351 D HN 0.438 nan 8.370 nan 0.000 0.470 352 R N 0.065 120.612 120.500 0.078 0.000 2.092 352 R HA -0.040 4.297 4.340 -0.006 0.000 0.231 352 R C 2.304 178.720 176.300 0.193 0.000 1.119 352 R CA 1.185 57.358 56.100 0.121 0.000 0.970 352 R CB -0.139 30.244 30.300 0.137 0.000 0.864 352 R HN 0.374 nan 8.270 nan 0.000 0.440 353 E N 0.704 121.004 120.200 0.167 0.000 2.110 353 E HA -0.175 4.171 4.350 -0.006 0.000 0.193 353 E C 2.039 178.740 176.600 0.168 0.000 0.988 353 E CA 0.814 57.323 56.400 0.182 0.000 0.804 353 E CB -0.051 29.728 29.700 0.131 0.000 0.745 353 E HN 0.295 nan 8.360 nan 0.000 0.458 354 L N 0.498 121.785 121.223 0.106 0.000 2.042 354 L HA -0.216 4.120 4.340 -0.006 0.000 0.210 354 L C 2.433 179.335 176.870 0.053 0.000 1.076 354 L CA 0.853 55.730 54.840 0.061 0.000 0.749 354 L CB -0.320 41.710 42.059 -0.048 0.000 0.893 354 L HN 0.073 nan 8.230 nan 0.000 0.432 355 V N -1.008 118.919 119.914 0.023 0.000 2.407 355 V HA -0.308 3.808 4.120 -0.006 0.000 0.248 355 V C 2.402 178.455 176.094 -0.068 0.000 1.055 355 V CA 1.640 63.907 62.300 -0.056 0.000 1.049 355 V CB -0.813 30.931 31.823 -0.131 0.000 0.662 355 V HN 0.487 nan 8.190 nan 0.000 0.455 356 H N -1.141 117.969 119.070 0.066 0.000 2.428 356 H HA -0.031 4.521 4.556 -0.007 0.000 0.296 356 H C 2.240 177.644 175.328 0.128 0.000 1.062 356 H CA 1.739 57.839 56.048 0.086 0.000 1.350 356 H CB -0.048 29.756 29.762 0.071 0.000 1.403 356 H HN 0.386 nan 8.280 nan 0.000 0.533 357 M N 0.757 120.493 119.600 0.227 0.000 2.108 357 M HA -0.158 4.318 4.480 -0.006 0.000 0.261 357 M C 2.054 178.535 176.300 0.302 0.000 1.066 357 M CA 1.497 56.947 55.300 0.251 0.000 1.107 357 M CB -0.143 32.567 32.600 0.182 0.000 1.356 357 M HN 0.102 nan 8.290 nan 0.000 0.406 358 I N 0.879 121.549 120.570 0.167 0.000 2.208 358 I HA -0.372 3.794 4.170 -0.006 0.000 0.245 358 I C 1.910 178.077 176.117 0.085 0.000 1.097 358 I CA 1.282 62.645 61.300 0.105 0.000 1.363 358 I CB -0.762 37.279 38.000 0.067 0.000 1.051 358 I HN 0.391 nan 8.210 nan 0.000 0.413 359 N N -0.042 118.722 118.700 0.106 0.000 2.166 359 N HA -0.242 4.494 4.740 -0.006 0.000 0.186 359 N C 1.429 177.009 175.510 0.116 0.000 1.019 359 N CA 1.300 54.408 53.050 0.096 0.000 0.856 359 N CB -0.521 38.033 38.487 0.112 0.000 0.993 359 N HN 0.559 nan 8.380 nan 0.000 0.426 360 W N 1.947 123.236 121.300 -0.018 0.000 2.381 360 W HA -0.012 4.625 4.660 -0.038 0.000 0.301 360 W C 2.210 178.648 176.519 -0.136 0.000 1.205 360 W CA 1.978 59.294 57.345 -0.049 0.000 1.285 360 W CB -0.450 28.988 29.460 -0.037 0.000 1.133 360 W HN 0.042 nan 8.180 nan 0.000 0.521 361 A N 0.775 123.364 122.820 -0.385 0.000 1.940 361 A HA -0.220 4.096 4.320 -0.006 0.000 0.219 361 A C 1.932 179.014 177.584 -0.836 0.000 1.176 361 A CA 2.013 53.391 52.037 -1.099 0.000 0.631 361 A CB -0.786 17.609 19.000 -1.008 0.000 0.814 361 A HN 0.400 nan 8.150 nan 0.000 0.446 362 K N -0.782 119.422 120.400 -0.327 0.000 2.362 362 K HA -0.018 4.298 4.320 -0.006 0.000 0.200 362 K C 1.748 178.293 176.600 -0.093 0.000 1.046 362 K CA 0.778 57.038 56.287 -0.046 0.000 0.952 362 K CB -0.020 32.508 32.500 0.047 0.000 0.753 362 K HN 0.350 nan 8.250 nan 0.000 0.466 363 R N 0.259 120.625 120.500 -0.224 0.000 2.334 363 R HA 0.101 4.437 4.340 -0.006 0.000 0.216 363 R C -0.173 175.964 176.300 -0.272 0.000 0.905 363 R CA 0.062 56.052 56.100 -0.183 0.000 1.064 363 R CB 0.496 30.725 30.300 -0.117 0.000 1.046 363 R HN -0.068 nan 8.270 nan 0.000 0.508 364 V N 4.398 124.033 119.914 -0.465 0.000 2.439 364 V HA 0.099 4.215 4.120 -0.006 0.000 0.271 364 V C -2.060 173.937 176.094 -0.162 0.000 1.040 364 V CA -1.464 60.588 62.300 -0.413 0.000 1.002 364 V CB 0.756 32.171 31.823 -0.680 0.000 1.000 364 V HN -0.035 nan 8.190 nan 0.000 0.477 365 P HA 0.233 nan 4.420 nan 0.000 0.265 365 P C 1.032 178.328 177.300 -0.006 0.000 1.193 365 P CA 1.338 64.413 63.100 -0.042 0.000 0.765 365 P CB 0.746 32.418 31.700 -0.047 0.000 0.823 366 G N 2.166 111.000 108.800 0.056 0.000 2.268 366 G HA2 -0.376 3.580 3.960 -0.006 0.000 0.240 366 G HA3 -0.376 3.580 3.960 -0.006 0.000 0.240 366 G C 0.915 175.930 174.900 0.192 0.000 1.010 366 G CA 0.237 45.424 45.100 0.144 0.000 0.618 366 G HN 0.508 nan 8.290 nan 0.000 0.516 367 F N 2.113 122.042 119.950 -0.035 0.000 2.146 367 F HA 0.041 4.566 4.527 -0.003 0.000 0.298 367 F C 2.695 178.478 175.800 -0.029 0.000 1.096 367 F CA 2.721 60.688 58.000 -0.055 0.000 1.275 367 F CB -0.014 38.898 39.000 -0.147 0.000 1.008 367 F HN 0.402 nan 8.300 nan 0.000 0.480 368 V N -2.658 117.301 119.914 0.075 0.000 3.141 368 V HA -0.138 3.978 4.120 -0.006 0.000 0.265 368 V C 1.434 177.481 176.094 -0.078 0.000 1.126 368 V CA 1.652 63.943 62.300 -0.015 0.000 1.141 368 V CB -0.902 30.940 31.823 0.031 0.000 0.743 368 V HN 0.195 nan 8.190 nan 0.000 0.492 369 D N 1.053 121.413 120.400 -0.066 0.000 2.224 369 D HA 0.102 4.738 4.640 -0.006 0.000 0.205 369 D C 0.998 177.174 176.300 -0.208 0.000 0.965 369 D CA 0.659 54.571 54.000 -0.146 0.000 0.852 369 D CB -0.110 40.557 40.800 -0.222 0.000 0.947 369 D HN 0.458 nan 8.370 nan 0.000 0.494 370 L N 1.210 122.304 121.223 -0.214 0.000 2.453 370 L HA 0.133 4.469 4.340 -0.006 0.000 0.261 370 L C 1.187 177.944 176.870 -0.188 0.000 1.179 370 L CA -0.595 54.115 54.840 -0.217 0.000 0.813 370 L CB 0.365 42.246 42.059 -0.296 0.000 1.110 370 L HN -0.035 nan 8.230 nan 0.000 0.466 371 T N -0.948 113.531 114.554 -0.125 0.000 2.937 371 T HA -0.019 4.328 4.350 -0.006 0.000 0.316 371 T C 1.065 175.721 174.700 -0.074 0.000 1.079 371 T CA -0.574 61.481 62.100 -0.075 0.000 1.131 371 T CB 0.680 69.534 68.868 -0.024 0.000 1.000 371 T HN 0.482 nan 8.240 nan 0.000 0.549 372 L N 1.486 122.685 121.223 -0.041 0.000 2.081 372 L HA -0.172 4.164 4.340 -0.006 0.000 0.212 372 L C 2.611 179.488 176.870 0.011 0.000 1.080 372 L CA 2.129 56.955 54.840 -0.024 0.000 0.754 372 L CB -1.231 40.830 42.059 0.003 0.000 0.893 372 L HN 1.005 nan 8.230 nan 0.000 0.433 373 H N -0.684 118.358 119.070 -0.047 0.000 2.293 373 H HA -0.158 4.394 4.556 -0.006 0.000 0.300 373 H C 1.612 176.936 175.328 -0.006 0.000 1.082 373 H CA 2.054 58.089 56.048 -0.022 0.000 1.308 373 H CB 0.007 29.749 29.762 -0.033 0.000 1.375 373 H HN 0.365 nan 8.280 nan 0.000 0.495 374 D N 0.619 121.097 120.400 0.131 0.000 2.144 374 D HA -0.122 4.514 4.640 -0.006 0.000 0.199 374 D C 2.465 178.735 176.300 -0.049 0.000 0.984 374 D CA 0.780 54.817 54.000 0.063 0.000 0.834 374 D CB -0.226 40.593 40.800 0.032 0.000 0.955 374 D HN 0.566 nan 8.370 nan 0.000 0.465 375 Q N 0.189 119.883 119.800 -0.177 0.000 2.050 375 Q HA -0.099 4.237 4.340 -0.006 0.000 0.202 375 Q C 2.394 178.451 176.000 0.095 0.000 0.980 375 Q CA 0.877 56.544 55.803 -0.227 0.000 0.840 375 Q CB -0.041 28.495 28.738 -0.337 0.000 0.898 375 Q HN 0.146 nan 8.270 nan 0.000 0.424 376 V N 0.359 120.288 119.914 0.024 0.000 2.287 376 V HA -0.302 3.814 4.120 -0.006 0.000 0.248 376 V C 2.164 178.281 176.094 0.038 0.000 1.053 376 V CA 2.353 64.672 62.300 0.032 0.000 1.027 376 V CB -0.646 31.156 31.823 -0.036 0.000 0.646 376 V HN 0.443 nan 8.190 nan 0.000 0.447 377 H N -0.222 118.778 119.070 -0.116 0.000 2.353 377 H HA -0.115 4.438 4.556 -0.006 0.000 0.300 377 H C 2.061 177.406 175.328 0.028 0.000 1.090 377 H CA 1.946 57.940 56.048 -0.089 0.000 1.327 377 H CB -0.213 29.452 29.762 -0.161 0.000 1.383 377 H HN 0.316 nan 8.280 nan 0.000 0.508 378 L N -0.325 120.908 121.223 0.016 0.000 2.017 378 L HA -0.178 4.158 4.340 -0.006 0.000 0.208 378 L C 2.537 179.464 176.870 0.096 0.000 1.073 378 L CA 1.191 56.060 54.840 0.049 0.000 0.745 378 L CB -0.440 41.769 42.059 0.249 0.000 0.894 378 L HN 0.331 nan 8.230 nan 0.000 0.432 379 L N -0.574 120.761 121.223 0.187 0.000 2.093 379 L HA -0.202 4.135 4.340 -0.006 0.000 0.208 379 L C 2.525 179.550 176.870 0.258 0.000 1.085 379 L CA 1.192 56.159 54.840 0.213 0.000 0.755 379 L CB -0.433 41.751 42.059 0.208 0.000 0.904 379 L HN 0.287 nan 8.230 nan 0.000 0.435 380 E N -0.674 119.625 120.200 0.165 0.000 2.077 380 E HA -0.232 4.114 4.350 -0.006 0.000 0.193 380 E C 2.311 179.099 176.600 0.313 0.000 0.989 380 E CA 1.630 58.177 56.400 0.244 0.000 0.800 380 E CB -0.166 29.578 29.700 0.074 0.000 0.746 380 E HN 0.556 nan 8.360 nan 0.000 0.452 381 C N 0.304 119.615 119.300 0.018 0.000 2.446 381 C HA -0.009 4.447 4.460 -0.006 0.000 0.277 381 C C 2.713 177.774 174.990 0.118 0.000 1.275 381 C CA 0.898 59.911 59.018 -0.008 0.000 1.727 381 C CB -0.654 26.964 27.740 -0.203 0.000 2.010 381 C HN 0.485 nan 8.230 nan 0.000 0.486 382 A N 0.589 123.475 122.820 0.111 0.000 2.169 382 A HA 0.045 4.361 4.320 -0.006 0.000 0.210 382 A C 1.956 179.568 177.584 0.048 0.000 1.168 382 A CA 0.436 52.513 52.037 0.066 0.000 0.813 382 A CB -0.670 18.390 19.000 0.099 0.000 0.861 382 A HN 0.853 nan 8.150 nan 0.000 0.481 383 W N -0.306 121.039 121.300 0.075 0.000 2.338 383 W HA -0.201 4.454 4.660 -0.009 0.000 0.304 383 W C 1.212 177.745 176.519 0.024 0.000 1.212 383 W CA 1.328 58.706 57.345 0.055 0.000 1.264 383 W CB -1.109 28.389 29.460 0.063 0.000 1.142 383 W HN 0.290 nan 8.180 nan 0.000 0.512 384 L N 1.857 122.444 121.223 -1.060 0.000 2.156 384 L HA -0.061 4.275 4.340 -0.006 0.000 0.208 384 L C 2.581 179.220 176.870 -0.385 0.000 1.095 384 L CA 1.971 56.243 54.840 -0.946 0.000 0.770 384 L CB -0.884 40.381 42.059 -1.324 0.000 0.914 384 L HN -0.029 nan 8.230 nan 0.000 0.439 385 E N -0.332 119.692 120.200 -0.292 0.000 2.085 385 E HA -0.256 4.091 4.350 -0.006 0.000 0.194 385 E C 2.218 178.775 176.600 -0.073 0.000 0.994 385 E CA 1.837 58.153 56.400 -0.140 0.000 0.801 385 E CB -0.248 29.400 29.700 -0.086 0.000 0.743 385 E HN 0.550 nan 8.360 nan 0.000 0.453 386 I N 0.922 121.460 120.570 -0.053 0.000 2.252 386 I HA -0.264 3.903 4.170 -0.006 0.000 0.245 386 I C 2.318 178.408 176.117 -0.046 0.000 1.102 386 I CA 0.861 62.126 61.300 -0.059 0.000 1.385 386 I CB -0.141 37.824 38.000 -0.058 0.000 1.064 386 I HN 0.090 nan 8.210 nan 0.000 0.414 387 L N -0.384 120.840 121.223 0.002 0.000 2.046 387 L HA -0.239 4.097 4.340 -0.006 0.000 0.208 387 L C 2.636 179.507 176.870 0.002 0.000 1.077 387 L CA 1.539 56.401 54.840 0.036 0.000 0.747 387 L CB -0.451 41.681 42.059 0.122 0.000 0.896 387 L HN 0.283 nan 8.230 nan 0.000 0.432 388 M N -0.754 118.825 119.600 -0.034 0.000 2.132 388 M HA -0.236 4.240 4.480 -0.006 0.000 0.263 388 M C 2.385 178.693 176.300 0.013 0.000 1.065 388 M CA 1.777 57.047 55.300 -0.050 0.000 1.122 388 M CB -0.285 32.264 32.600 -0.085 0.000 1.365 388 M HN 0.228 nan 8.290 nan 0.000 0.411 389 I N 0.175 120.791 120.570 0.076 0.000 2.315 389 I HA -0.174 3.993 4.170 -0.006 0.000 0.248 389 I C 2.224 178.553 176.117 0.353 0.000 1.117 389 I CA 1.377 62.821 61.300 0.240 0.000 1.404 389 I CB -0.352 37.791 38.000 0.240 0.000 1.071 389 I HN 0.279 nan 8.210 nan 0.000 0.419 390 G N 1.063 110.008 108.800 0.243 0.000 2.459 390 G HA2 -0.320 3.637 3.960 -0.006 0.000 0.217 390 G HA3 -0.320 3.637 3.960 -0.006 0.000 0.217 390 G C 1.550 176.509 174.900 0.099 0.000 1.183 390 G CA 0.998 46.243 45.100 0.242 0.000 0.776 390 G HN 0.395 nan 8.290 nan 0.000 0.552 391 L N 0.877 122.093 121.223 -0.012 0.000 1.990 391 L HA -0.094 4.242 4.340 -0.006 0.000 0.213 391 L C 2.943 179.721 176.870 -0.154 0.000 1.072 391 L CA 1.716 56.450 54.840 -0.176 0.000 0.755 391 L CB -0.754 41.109 42.059 -0.328 0.000 0.889 391 L HN 0.098 nan 8.230 nan 0.000 0.432 392 V N -0.724 119.166 119.914 -0.040 0.000 2.287 392 V HA -0.337 3.780 4.120 -0.006 0.000 0.248 392 V C 2.215 178.381 176.094 0.119 0.000 1.053 392 V CA 2.241 64.552 62.300 0.019 0.000 1.027 392 V CB -1.038 30.840 31.823 0.091 0.000 0.646 392 V HN 0.772 nan 8.190 nan 0.000 0.447 393 W N 1.403 122.674 121.300 -0.049 0.000 2.333 393 W HA -0.231 4.461 4.660 0.053 0.000 0.316 393 W C 2.631 178.990 176.519 -0.266 0.000 1.215 393 W CA 1.937 59.107 57.345 -0.292 0.000 1.278 393 W CB -0.273 28.612 29.460 -0.959 0.000 1.154 393 W HN 0.185 nan 8.180 nan 0.000 0.486 394 R N 0.118 120.421 120.500 -0.328 0.000 2.127 394 R HA -0.121 4.216 4.340 -0.006 0.000 0.238 394 R C 2.153 178.295 176.300 -0.264 0.000 1.134 394 R CA 1.811 57.698 56.100 -0.355 0.000 0.975 394 R CB -0.621 29.562 30.300 -0.196 0.000 0.865 394 R HN 0.055 nan 8.270 nan 0.000 0.447 395 S N 0.476 116.049 115.700 -0.211 0.000 2.593 395 S HA 0.091 4.557 4.470 -0.006 0.000 0.217 395 S C 1.636 176.172 174.600 -0.106 0.000 0.966 395 S CA 0.133 58.267 58.200 -0.109 0.000 0.914 395 S CB 0.127 63.222 63.200 -0.174 0.000 0.776 395 S HN 0.229 nan 8.310 nan 0.000 0.523 396 M N 1.280 120.744 119.600 -0.225 0.000 2.144 396 M HA -0.145 4.332 4.480 -0.006 0.000 0.260 396 M C 1.394 177.565 176.300 -0.215 0.000 1.067 396 M CA 1.516 56.695 55.300 -0.202 0.000 1.095 396 M CB -0.290 32.113 32.600 -0.327 0.000 1.365 396 M HN 0.308 nan 8.290 nan 0.000 0.406 397 E N -1.112 118.902 120.200 -0.311 0.000 2.437 397 E HA 0.005 4.352 4.350 -0.006 0.000 0.189 397 E C -0.384 175.862 176.600 -0.590 0.000 1.054 397 E CA 0.064 56.210 56.400 -0.424 0.000 0.874 397 E CB 0.229 29.619 29.700 -0.516 0.000 1.011 397 E HN 0.500 nan 8.360 nan 0.000 0.474 398 H N 0.230 119.220 119.070 -0.133 0.000 2.448 398 H HA 0.225 4.776 4.556 -0.007 0.000 0.237 398 H C -2.574 172.704 175.328 -0.084 0.000 1.391 398 H CA -2.177 53.812 56.048 -0.098 0.000 1.477 398 H CB 0.588 30.291 29.762 -0.099 0.000 1.520 398 H HN 0.003 nan 8.280 nan 0.000 0.502 399 P HA -0.030 nan 4.420 nan 0.000 0.262 399 P C 1.215 178.520 177.300 0.007 0.000 1.182 399 P CA 1.374 64.465 63.100 -0.015 0.000 0.761 399 P CB 0.554 32.238 31.700 -0.026 0.000 0.795 400 G N 1.788 110.586 108.800 -0.004 0.000 2.179 400 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.260 400 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.260 400 G C -0.047 174.863 174.900 0.017 0.000 0.977 400 G CA 0.118 45.224 45.100 0.009 0.000 0.641 400 G HN 0.566 nan 8.290 nan 0.000 0.533 401 K N -0.766 119.634 120.400 0.001 0.000 2.443 401 K HA 0.770 5.086 4.320 -0.006 0.000 0.251 401 K C -0.594 175.938 176.600 -0.113 0.000 0.972 401 K CA -0.986 55.290 56.287 -0.018 0.000 0.833 401 K CB 2.089 34.590 32.500 0.002 0.000 1.317 401 K HN 0.066 nan 8.250 nan 0.000 0.441 402 L N 2.593 123.709 121.223 -0.179 0.000 2.298 402 L HA 0.394 4.730 4.340 -0.006 0.000 0.284 402 L C -0.447 176.239 176.870 -0.307 0.000 1.013 402 L CA -0.654 53.957 54.840 -0.381 0.000 0.824 402 L CB 1.222 42.844 42.059 -0.727 0.000 1.221 402 L HN 0.439 nan 8.230 nan 0.000 0.418 403 L N 3.470 124.492 121.223 -0.336 0.000 2.399 403 L HA 0.164 4.500 4.340 -0.006 0.000 0.257 403 L C 0.649 177.380 176.870 -0.231 0.000 1.236 403 L CA -0.038 54.641 54.840 -0.268 0.000 1.144 403 L CB -0.042 41.827 42.059 -0.317 0.000 1.379 403 L HN 0.578 nan 8.230 nan 0.000 0.414 404 F N 2.410 122.274 119.950 -0.143 0.000 2.134 404 F HA -0.023 4.502 4.527 -0.003 0.000 0.299 404 F C 1.466 177.206 175.800 -0.100 0.000 1.097 404 F CA 1.206 59.143 58.000 -0.105 0.000 1.264 404 F CB -0.034 38.920 39.000 -0.077 0.000 1.001 404 F HN 0.506 nan 8.300 nan 0.000 0.479 405 A N -1.748 121.120 122.820 0.080 0.000 2.609 405 A HA 0.523 4.840 4.320 -0.006 0.000 0.291 405 A C -2.108 175.384 177.584 -0.153 0.000 1.096 405 A CA -1.092 50.899 52.037 -0.077 0.000 0.684 405 A CB 0.422 19.396 19.000 -0.042 0.000 1.282 405 A HN -0.156 nan 8.150 nan 0.000 0.412 406 P HA -0.107 nan 4.420 nan 0.000 0.221 406 P C 0.570 177.829 177.300 -0.068 0.000 1.145 406 P CA 1.661 64.614 63.100 -0.245 0.000 0.795 406 P CB 0.076 31.554 31.700 -0.369 0.000 0.775 407 N N -1.102 117.601 118.700 0.006 0.000 2.234 407 N HA 0.120 4.857 4.740 -0.006 0.000 0.227 407 N C -0.330 175.359 175.510 0.298 0.000 1.151 407 N CA -0.139 53.018 53.050 0.179 0.000 0.865 407 N CB -0.030 38.620 38.487 0.272 0.000 1.066 407 N HN 0.044 nan 8.380 nan 0.000 0.515 408 L N 0.703 122.047 121.223 0.202 0.000 2.549 408 L HA 0.476 4.812 4.340 -0.006 0.000 0.260 408 L C -1.954 175.010 176.870 0.157 0.000 1.109 408 L CA -0.647 54.331 54.840 0.231 0.000 0.900 408 L CB 1.230 43.397 42.059 0.180 0.000 1.119 408 L HN 0.085 nan 8.230 nan 0.000 0.471 409 L N 4.607 125.907 121.223 0.128 0.000 2.316 409 L HA 0.652 4.988 4.340 -0.006 0.000 0.280 409 L C -1.468 175.467 176.870 0.108 0.000 1.006 409 L CA -0.131 54.736 54.840 0.044 0.000 0.836 409 L CB 1.222 43.239 42.059 -0.069 0.000 1.221 409 L HN 0.416 nan 8.230 nan 0.000 0.418 410 L N 4.146 125.463 121.223 0.156 0.000 2.307 410 L HA 0.524 4.861 4.340 -0.006 0.000 0.284 410 L C -0.198 176.793 176.870 0.202 0.000 1.023 410 L CA -0.884 54.079 54.840 0.204 0.000 0.810 410 L CB 1.449 43.704 42.059 0.327 0.000 1.231 410 L HN 0.515 nan 8.230 nan 0.000 0.423 411 D N 1.601 122.106 120.400 0.174 0.000 2.358 411 D HA 0.050 4.686 4.640 -0.006 0.000 0.244 411 D C 1.075 177.520 176.300 0.242 0.000 1.163 411 D CA -0.338 53.755 54.000 0.156 0.000 0.945 411 D CB 1.385 42.246 40.800 0.103 0.000 1.152 411 D HN 0.555 nan 8.370 nan 0.000 0.451 412 R N 1.049 121.676 120.500 0.212 0.000 2.120 412 R HA -0.144 4.192 4.340 -0.006 0.000 0.234 412 R C 0.925 177.258 176.300 0.054 0.000 1.123 412 R CA 1.213 57.463 56.100 0.250 0.000 0.975 412 R CB -0.134 30.268 30.300 0.170 0.000 0.866 412 R HN 0.263 nan 8.270 nan 0.000 0.446 413 N N 1.244 119.964 118.700 0.033 0.000 2.223 413 N HA -0.169 4.567 4.740 -0.006 0.000 0.185 413 N C 1.509 176.975 175.510 -0.072 0.000 1.016 413 N CA 1.390 54.428 53.050 -0.020 0.000 0.863 413 N CB -0.198 38.294 38.487 0.008 0.000 0.983 413 N HN 0.500 nan 8.380 nan 0.000 0.429 414 Q N -0.467 119.303 119.800 -0.051 0.000 2.437 414 Q HA 0.043 4.379 4.340 -0.006 0.000 0.210 414 Q C 1.770 177.563 176.000 -0.346 0.000 0.972 414 Q CA 0.812 56.541 55.803 -0.124 0.000 0.903 414 Q CB -0.043 28.662 28.738 -0.056 0.000 0.967 414 Q HN 0.386 nan 8.270 nan 0.000 0.486 415 G N 0.546 109.019 108.800 -0.545 0.000 2.623 415 G HA2 -0.145 3.812 3.960 -0.006 0.000 0.214 415 G HA3 -0.145 3.812 3.960 -0.006 0.000 0.214 415 G C 1.105 175.667 174.900 -0.563 0.000 1.138 415 G CA -0.022 44.447 45.100 -1.052 0.000 0.794 415 G HN 0.186 nan 8.290 nan 0.000 0.535 416 K N -0.061 120.143 120.400 -0.327 0.000 2.362 416 K HA -0.033 4.283 4.320 -0.006 0.000 0.200 416 K C 2.284 178.784 176.600 -0.166 0.000 1.046 416 K CA 0.581 56.749 56.287 -0.199 0.000 0.952 416 K CB -0.290 32.138 32.500 -0.119 0.000 0.753 416 K HN 0.289 nan 8.250 nan 0.000 0.466 417 C N 0.959 120.144 119.300 -0.192 0.000 2.403 417 C HA -0.069 4.387 4.460 -0.006 0.000 0.279 417 C C 1.258 176.170 174.990 -0.130 0.000 1.269 417 C CA 0.242 59.174 59.018 -0.144 0.000 1.774 417 C CB -0.448 27.187 27.740 -0.174 0.000 1.993 417 C HN 0.081 nan 8.230 nan 0.000 0.496 418 V N 1.327 121.139 119.914 -0.170 0.000 2.398 418 V HA 0.220 4.337 4.120 -0.006 0.000 0.286 418 V C 0.125 176.193 176.094 -0.043 0.000 1.026 418 V CA -0.568 61.680 62.300 -0.087 0.000 0.868 418 V CB 1.312 33.100 31.823 -0.058 0.000 0.982 418 V HN 0.383 nan 8.190 nan 0.000 0.443 419 E N 3.425 123.632 120.200 0.010 0.000 2.529 419 E HA 0.155 4.501 4.350 -0.006 0.000 0.259 419 E C 1.341 177.998 176.600 0.095 0.000 0.966 419 E CA 1.060 57.477 56.400 0.028 0.000 0.937 419 E CB 0.313 30.030 29.700 0.028 0.000 0.923 419 E HN 1.102 nan 8.360 nan 0.000 0.468 420 G N 4.065 112.876 108.800 0.019 0.000 2.189 420 G HA2 -0.356 3.600 3.960 -0.006 0.000 0.267 420 G HA3 -0.356 3.600 3.960 -0.006 0.000 0.267 420 G C 0.695 175.476 174.900 -0.198 0.000 0.975 420 G CA 0.712 45.812 45.100 0.001 0.000 0.644 420 G HN 0.634 nan 8.290 nan 0.000 0.537 421 M N -0.166 119.264 119.600 -0.283 0.000 2.394 421 M HA 0.247 4.724 4.480 -0.006 0.000 0.266 421 M C 2.479 178.621 176.300 -0.262 0.000 1.098 421 M CA 1.572 56.605 55.300 -0.446 0.000 1.149 421 M CB 0.037 32.383 32.600 -0.423 0.000 1.369 421 M HN 0.335 nan 8.290 nan 0.000 0.450 422 V N 0.962 120.731 119.914 -0.242 0.000 2.453 422 V HA -0.295 3.822 4.120 -0.006 0.000 0.252 422 V C 1.532 177.616 176.094 -0.017 0.000 1.068 422 V CA 2.433 64.634 62.300 -0.165 0.000 1.070 422 V CB -0.354 31.389 31.823 -0.134 0.000 0.664 422 V HN 0.538 nan 8.190 nan 0.000 0.461 423 E N 0.266 120.446 120.200 -0.034 0.000 2.110 423 E HA -0.128 4.218 4.350 -0.006 0.000 0.193 423 E C 1.915 178.537 176.600 0.037 0.000 0.988 423 E CA 1.924 58.328 56.400 0.007 0.000 0.804 423 E CB -0.310 29.387 29.700 -0.005 0.000 0.745 423 E HN 0.724 nan 8.360 nan 0.000 0.458 424 I N -0.427 120.155 120.570 0.020 0.000 2.286 424 I HA -0.168 3.998 4.170 -0.006 0.000 0.245 424 I C 1.793 177.994 176.117 0.140 0.000 1.104 424 I CA 0.671 61.996 61.300 0.041 0.000 1.397 424 I CB -0.197 37.792 38.000 -0.017 0.000 1.072 424 I HN 0.050 nan 8.210 nan 0.000 0.417 425 F N 1.569 121.488 119.950 -0.051 0.000 2.087 425 F HA -0.353 4.172 4.527 -0.003 0.000 0.299 425 F C 2.372 178.160 175.800 -0.020 0.000 1.100 425 F CA 1.523 59.511 58.000 -0.020 0.000 1.226 425 F CB -0.255 38.737 39.000 -0.012 0.000 0.983 425 F HN 0.149 nan 8.300 nan 0.000 0.479 426 D N -0.043 120.468 120.400 0.186 0.000 2.133 426 D HA -0.231 4.406 4.640 -0.006 0.000 0.195 426 D C 2.259 178.598 176.300 0.065 0.000 0.997 426 D CA 1.541 55.598 54.000 0.095 0.000 0.840 426 D CB -0.380 40.465 40.800 0.074 0.000 0.947 426 D HN 0.314 nan 8.370 nan 0.000 0.452 427 M N -0.193 119.457 119.600 0.084 0.000 2.175 427 M HA -0.090 4.386 4.480 -0.006 0.000 0.264 427 M C 2.350 178.711 176.300 0.102 0.000 1.063 427 M CA 0.842 56.225 55.300 0.139 0.000 1.119 427 M CB -0.183 32.491 32.600 0.124 0.000 1.377 427 M HN 0.005 nan 8.290 nan 0.000 0.415 428 L N 0.111 121.326 121.223 -0.013 0.000 2.017 428 L HA -0.213 4.123 4.340 -0.006 0.000 0.208 428 L C 2.361 179.155 176.870 -0.126 0.000 1.073 428 L CA 1.153 55.929 54.840 -0.107 0.000 0.745 428 L CB -0.629 41.293 42.059 -0.228 0.000 0.894 428 L HN 0.302 nan 8.230 nan 0.000 0.432 429 L N -0.498 120.659 121.223 -0.110 0.000 2.046 429 L HA -0.210 4.126 4.340 -0.006 0.000 0.208 429 L C 2.873 179.692 176.870 -0.085 0.000 1.077 429 L CA 1.191 55.972 54.840 -0.098 0.000 0.747 429 L CB -0.796 41.231 42.059 -0.053 0.000 0.896 429 L HN 0.249 nan 8.230 nan 0.000 0.432 430 A N -0.330 122.453 122.820 -0.062 0.000 1.933 430 A HA -0.198 4.118 4.320 -0.006 0.000 0.218 430 A C 2.369 179.855 177.584 -0.163 0.000 1.175 430 A CA 2.323 54.304 52.037 -0.094 0.000 0.628 430 A CB -0.898 18.050 19.000 -0.086 0.000 0.814 430 A HN 0.418 nan 8.150 nan 0.000 0.444 431 T N -0.690 113.764 114.554 -0.167 0.000 2.746 431 T HA -0.127 4.219 4.350 -0.006 0.000 0.267 431 T C 2.248 176.678 174.700 -0.451 0.000 1.039 431 T CA 1.607 63.506 62.100 -0.335 0.000 1.142 431 T CB -0.367 68.352 68.868 -0.247 0.000 0.866 431 T HN 0.489 nan 8.240 nan 0.000 0.444 432 S N 0.771 116.322 115.700 -0.249 0.000 2.356 432 S HA -0.130 4.336 4.470 -0.006 0.000 0.223 432 S C 2.395 176.953 174.600 -0.070 0.000 1.032 432 S CA 1.537 59.661 58.200 -0.126 0.000 1.005 432 S CB -0.525 62.613 63.200 -0.102 0.000 0.867 432 S HN 0.434 nan 8.310 nan 0.000 0.449 433 S N 0.800 116.446 115.700 -0.091 0.000 2.382 433 S HA -0.066 4.400 4.470 -0.006 0.000 0.228 433 S C 1.897 176.475 174.600 -0.037 0.000 1.027 433 S CA 1.365 59.532 58.200 -0.055 0.000 0.991 433 S CB -0.372 62.792 63.200 -0.059 0.000 0.823 433 S HN 0.492 nan 8.310 nan 0.000 0.469 434 R N 0.976 121.422 120.500 -0.090 0.000 2.075 434 R HA 0.022 4.358 4.340 -0.006 0.000 0.232 434 R C 1.670 178.042 176.300 0.120 0.000 1.126 434 R CA 1.435 57.506 56.100 -0.049 0.000 0.963 434 R CB -0.852 29.356 30.300 -0.154 0.000 0.858 434 R HN 0.286 nan 8.270 nan 0.000 0.435 435 F N 0.789 120.753 119.950 0.024 0.000 2.126 435 F HA -0.058 4.481 4.527 0.019 0.000 0.299 435 F C 2.409 178.230 175.800 0.035 0.000 1.096 435 F CA 1.433 59.469 58.000 0.060 0.000 1.255 435 F CB -0.866 38.196 39.000 0.102 0.000 0.997 435 F HN 0.124 nan 8.300 nan 0.000 0.479 436 R N -0.151 120.462 120.500 0.187 0.000 2.062 436 R HA -0.172 4.164 4.340 -0.006 0.000 0.231 436 R C 2.357 178.691 176.300 0.058 0.000 1.136 436 R CA 1.401 57.544 56.100 0.071 0.000 0.948 436 R CB -0.351 29.954 30.300 0.010 0.000 0.845 436 R HN 0.192 nan 8.270 nan 0.000 0.430 437 M N 0.014 119.645 119.600 0.053 0.000 2.089 437 M HA -0.266 4.210 4.480 -0.006 0.000 0.257 437 M C 2.187 178.520 176.300 0.054 0.000 1.071 437 M CA 1.995 57.318 55.300 0.038 0.000 1.096 437 M CB -0.095 32.520 32.600 0.026 0.000 1.330 437 M HN 0.265 nan 8.290 nan 0.000 0.403 438 M N -0.861 118.795 119.600 0.093 0.000 2.630 438 M HA -0.055 4.421 4.480 -0.006 0.000 0.254 438 M C 0.421 176.765 176.300 0.074 0.000 1.092 438 M CA 0.317 55.672 55.300 0.090 0.000 1.087 438 M CB -0.542 32.139 32.600 0.135 0.000 1.453 438 M HN 0.319 nan 8.290 nan 0.000 0.509 439 N N 1.759 120.504 118.700 0.074 0.000 2.725 439 N HA -0.169 4.568 4.740 -0.006 0.000 0.251 439 N C -0.694 174.862 175.510 0.076 0.000 1.031 439 N CA 0.123 53.209 53.050 0.060 0.000 0.720 439 N CB -1.188 37.321 38.487 0.035 0.000 0.930 439 N HN 0.303 nan 8.380 nan 0.000 0.543 440 L N 0.476 121.759 121.223 0.099 0.000 2.615 440 L HA 0.013 4.349 4.340 -0.006 0.000 0.284 440 L C 0.458 177.418 176.870 0.150 0.000 1.237 440 L CA 0.960 55.835 54.840 0.059 0.000 0.905 440 L CB 0.442 42.448 42.059 -0.088 0.000 1.149 440 L HN 0.205 nan 8.230 nan 0.000 0.499 441 Q N 3.659 123.496 119.800 0.062 0.000 2.214 441 Q HA 0.288 4.625 4.340 -0.006 0.000 0.251 441 Q C 1.071 177.043 176.000 -0.047 0.000 0.936 441 Q CA 0.301 56.156 55.803 0.086 0.000 0.894 441 Q CB 1.354 30.112 28.738 0.034 0.000 1.252 441 Q HN 0.890 nan 8.270 nan 0.000 0.448 442 G N 1.690 110.504 108.800 0.023 0.000 2.469 442 G HA2 -0.310 3.647 3.960 -0.006 0.000 0.219 442 G HA3 -0.310 3.647 3.960 -0.006 0.000 0.219 442 G C 0.982 175.791 174.900 -0.152 0.000 1.150 442 G CA 0.942 45.917 45.100 -0.207 0.000 0.763 442 G HN 0.559 nan 8.290 nan 0.000 0.561 443 E N 0.480 120.645 120.200 -0.059 0.000 2.153 443 E HA -0.027 4.320 4.350 -0.006 0.000 0.194 443 E C 2.433 178.983 176.600 -0.084 0.000 0.988 443 E CA 1.123 57.494 56.400 -0.048 0.000 0.811 443 E CB -0.102 29.594 29.700 -0.006 0.000 0.746 443 E HN 0.621 nan 8.360 nan 0.000 0.466 444 E N -0.402 119.739 120.200 -0.098 0.000 2.072 444 E HA -0.134 4.213 4.350 -0.006 0.000 0.190 444 E C 1.762 178.255 176.600 -0.179 0.000 0.982 444 E CA 0.647 56.981 56.400 -0.109 0.000 0.803 444 E CB -0.191 29.455 29.700 -0.090 0.000 0.755 444 E HN 0.243 nan 8.360 nan 0.000 0.453 445 F N 1.968 121.643 119.950 -0.458 0.000 2.095 445 F HA -0.239 4.276 4.527 -0.020 0.000 0.298 445 F C 2.163 177.724 175.800 -0.398 0.000 1.104 445 F CA 1.649 59.288 58.000 -0.602 0.000 1.232 445 F CB -0.475 37.794 39.000 -1.219 0.000 0.987 445 F HN -0.085 nan 8.300 nan 0.000 0.475 446 V N -1.826 117.747 119.914 -0.567 0.000 2.548 446 V HA -0.206 3.910 4.120 -0.006 0.000 0.249 446 V C 2.375 178.290 176.094 -0.299 0.000 1.055 446 V CA 1.562 63.542 62.300 -0.534 0.000 1.065 446 V CB -1.871 29.823 31.823 -0.215 0.000 0.681 446 V HN 0.521 nan 8.190 nan 0.000 0.462 447 C N 0.338 119.512 119.300 -0.210 0.000 2.429 447 C HA 0.023 4.479 4.460 -0.006 0.000 0.277 447 C C 2.752 177.663 174.990 -0.131 0.000 1.262 447 C CA 1.141 60.084 59.018 -0.125 0.000 1.733 447 C CB -1.210 26.482 27.740 -0.079 0.000 2.010 447 C HN 0.597 nan 8.230 nan 0.000 0.483 448 L N 0.591 121.703 121.223 -0.186 0.000 2.093 448 L HA -0.163 4.173 4.340 -0.006 0.000 0.208 448 L C 2.658 179.442 176.870 -0.143 0.000 1.085 448 L CA 1.517 56.278 54.840 -0.131 0.000 0.755 448 L CB -0.671 41.318 42.059 -0.116 0.000 0.904 448 L HN 0.383 nan 8.230 nan 0.000 0.435 449 K N -0.281 119.937 120.400 -0.303 0.000 2.097 449 K HA -0.132 4.184 4.320 -0.006 0.000 0.205 449 K C 2.271 178.907 176.600 0.060 0.000 1.050 449 K CA 1.424 57.574 56.287 -0.229 0.000 0.938 449 K CB 0.096 32.248 32.500 -0.581 0.000 0.718 449 K HN 0.111 nan 8.250 nan 0.000 0.442 450 S N 0.944 116.689 115.700 0.074 0.000 2.368 450 S HA -0.066 4.400 4.470 -0.006 0.000 0.224 450 S C 1.808 176.420 174.600 0.020 0.000 1.029 450 S CA 1.044 59.292 58.200 0.079 0.000 0.988 450 S CB -0.183 63.008 63.200 -0.016 0.000 0.838 450 S HN 0.259 nan 8.310 nan 0.000 0.462 451 I N 1.365 121.934 120.570 -0.003 0.000 2.194 451 I HA -0.239 3.927 4.170 -0.006 0.000 0.246 451 I C 1.999 178.127 176.117 0.019 0.000 1.093 451 I CA 1.285 62.585 61.300 0.001 0.000 1.355 451 I CB -0.473 37.528 38.000 0.002 0.000 1.046 451 I HN 0.267 nan 8.210 nan 0.000 0.413 452 I N 0.066 120.654 120.570 0.031 0.000 2.163 452 I HA -0.319 3.848 4.170 -0.006 0.000 0.243 452 I C 2.537 178.689 176.117 0.058 0.000 1.085 452 I CA 1.211 62.536 61.300 0.041 0.000 1.347 452 I CB -0.348 37.673 38.000 0.035 0.000 1.044 452 I HN 0.235 nan 8.210 nan 0.000 0.408 453 L N 0.720 122.003 121.223 0.100 0.000 2.013 453 L HA -0.220 4.116 4.340 -0.006 0.000 0.212 453 L C 2.208 179.121 176.870 0.072 0.000 1.073 453 L CA 2.043 56.944 54.840 0.102 0.000 0.753 453 L CB -0.479 41.614 42.059 0.057 0.000 0.890 453 L HN 0.155 nan 8.230 nan 0.000 0.432 454 L N -0.962 120.282 121.223 0.036 0.000 2.270 454 L HA -0.026 4.311 4.340 -0.006 0.000 0.210 454 L C 2.064 178.903 176.870 -0.051 0.000 1.104 454 L CA 0.899 55.745 54.840 0.010 0.000 0.804 454 L CB -0.484 41.560 42.059 -0.025 0.000 0.937 454 L HN 0.375 nan 8.230 nan 0.000 0.450 455 N N -0.542 118.134 118.700 -0.039 0.000 2.395 455 N HA -0.087 4.649 4.740 -0.006 0.000 0.175 455 N C 1.711 177.182 175.510 -0.065 0.000 1.029 455 N CA 0.746 53.753 53.050 -0.072 0.000 0.897 455 N CB 0.228 38.708 38.487 -0.012 0.000 0.991 455 N HN -0.031 nan 8.380 nan 0.000 0.441 456 S N -1.567 114.122 115.700 -0.018 0.000 2.522 456 S HA 0.153 4.619 4.470 -0.006 0.000 0.227 456 S C 1.254 175.848 174.600 -0.011 0.000 0.986 456 S CA 0.797 58.998 58.200 0.001 0.000 0.929 456 S CB 0.186 63.395 63.200 0.016 0.000 0.769 456 S HN 0.545 nan 8.310 nan 0.000 0.529 457 G N -0.091 108.690 108.800 -0.032 0.000 4.165 457 G HA2 0.189 4.145 3.960 -0.006 0.000 0.287 457 G HA3 0.189 4.145 3.960 -0.006 0.000 0.287 457 G C 0.720 175.667 174.900 0.078 0.000 1.019 457 G CA -0.091 45.023 45.100 0.023 0.000 0.806 457 G HN 0.290 nan 8.290 nan 0.000 0.447 458 V N -0.027 119.814 119.914 -0.121 0.000 2.759 458 V HA -0.040 4.076 4.120 -0.006 0.000 0.256 458 V C 1.661 177.620 176.094 -0.225 0.000 1.080 458 V CA 1.420 63.569 62.300 -0.251 0.000 1.101 458 V CB -0.381 31.153 31.823 -0.482 0.000 0.698 458 V HN 0.443 nan 8.190 nan 0.000 0.477 459 Y N 0.578 120.947 120.300 0.114 0.000 2.449 459 Y HA 0.296 4.843 4.550 -0.004 0.000 0.254 459 Y C 1.517 177.472 175.900 0.092 0.000 1.140 459 Y CA -0.035 58.126 58.100 0.101 0.000 1.272 459 Y CB -0.712 37.802 38.460 0.091 0.000 1.114 459 Y HN 0.408 nan 8.280 nan 0.000 0.525 470 E N 0.788 120.999 120.200 0.019 0.000 2.153 470 E HA -0.200 4.146 4.350 -0.006 0.000 0.194 470 E C 0.755 177.374 176.600 0.031 0.000 0.988 470 E CA 1.626 58.038 56.400 0.020 0.000 0.811 470 E CB 0.080 29.776 29.700 -0.007 0.000 0.746 470 E HN 0.606 nan 8.360 nan 0.000 0.466 471 E N 1.623 121.829 120.200 0.010 0.000 2.031 471 E HA -0.128 4.219 4.350 -0.006 0.000 0.193 471 E C 2.112 178.736 176.600 0.040 0.000 0.994 471 E CA 1.160 57.568 56.400 0.013 0.000 0.800 471 E CB -0.255 29.435 29.700 -0.017 0.000 0.752 471 E HN 0.378 nan 8.360 nan 0.000 0.447 472 K N 0.695 121.114 120.400 0.031 0.000 2.044 472 K HA -0.210 4.106 4.320 -0.006 0.000 0.210 472 K C 2.010 178.654 176.600 0.074 0.000 1.049 472 K CA 1.782 58.085 56.287 0.026 0.000 0.927 472 K CB -0.219 32.349 32.500 0.113 0.000 0.713 472 K HN 0.048 nan 8.250 nan 0.000 0.443 473 D N -0.433 120.045 120.400 0.130 0.000 2.178 473 D HA -0.162 4.475 4.640 -0.006 0.000 0.202 473 D C 1.868 178.241 176.300 0.122 0.000 0.974 473 D CA 0.961 55.054 54.000 0.155 0.000 0.841 473 D CB 0.122 40.990 40.800 0.114 0.000 0.953 473 D HN 0.269 nan 8.370 nan 0.000 0.478 474 H N -0.131 118.939 119.070 0.001 0.000 2.321 474 H HA -0.022 4.533 4.556 -0.003 0.000 0.300 474 H C 1.975 177.277 175.328 -0.044 0.000 1.087 474 H CA 1.703 57.739 56.048 -0.020 0.000 1.319 474 H CB -0.326 29.413 29.762 -0.038 0.000 1.379 474 H HN 0.174 nan 8.280 nan 0.000 0.501 475 I N -0.242 120.256 120.570 -0.121 0.000 2.264 475 I HA -0.319 3.847 4.170 -0.006 0.000 0.248 475 I C 1.980 177.940 176.117 -0.262 0.000 1.111 475 I CA 1.801 62.950 61.300 -0.252 0.000 1.382 475 I CB -0.296 37.542 38.000 -0.270 0.000 1.060 475 I HN 0.450 nan 8.210 nan 0.000 0.418 476 H N -0.467 118.565 119.070 -0.063 0.000 2.436 476 H HA 0.004 4.555 4.556 -0.007 0.000 0.294 476 H C 2.392 177.686 175.328 -0.056 0.000 1.048 476 H CA 0.735 56.757 56.048 -0.043 0.000 1.353 476 H CB 0.125 29.886 29.762 -0.002 0.000 1.414 476 H HN 0.151 nan 8.280 nan 0.000 0.536 477 R N 0.111 120.626 120.500 0.026 0.000 2.083 477 R HA -0.123 4.214 4.340 -0.006 0.000 0.237 477 R C 2.236 178.484 176.300 -0.086 0.000 1.137 477 R CA 1.491 57.574 56.100 -0.029 0.000 0.951 477 R CB -0.375 29.899 30.300 -0.044 0.000 0.851 477 R HN 0.146 nan 8.270 nan 0.000 0.434 478 V N 1.593 121.392 119.914 -0.190 0.000 2.295 478 V HA -0.247 3.869 4.120 -0.006 0.000 0.246 478 V C 2.370 178.407 176.094 -0.094 0.000 1.049 478 V CA 1.690 63.882 62.300 -0.180 0.000 1.024 478 V CB -0.484 31.174 31.823 -0.276 0.000 0.648 478 V HN 0.299 nan 8.190 nan 0.000 0.447 479 L N -0.177 121.004 121.223 -0.069 0.000 2.042 479 L HA -0.227 4.109 4.340 -0.006 0.000 0.210 479 L C 2.395 179.266 176.870 0.002 0.000 1.076 479 L CA 1.691 56.520 54.840 -0.020 0.000 0.749 479 L CB -0.693 41.379 42.059 0.022 0.000 0.893 479 L HN 0.353 nan 8.230 nan 0.000 0.432 480 D N -0.279 120.128 120.400 0.011 0.000 2.144 480 D HA -0.158 4.478 4.640 -0.006 0.000 0.199 480 D C 2.238 178.537 176.300 -0.002 0.000 0.984 480 D CA 0.917 54.925 54.000 0.013 0.000 0.834 480 D CB -0.013 40.797 40.800 0.016 0.000 0.955 480 D HN 0.098 nan 8.370 nan 0.000 0.465 481 K N 0.370 120.758 120.400 -0.021 0.000 2.097 481 K HA -0.029 4.287 4.320 -0.006 0.000 0.206 481 K C 2.262 178.847 176.600 -0.024 0.000 1.049 481 K CA 0.430 56.700 56.287 -0.028 0.000 0.933 481 K CB -0.276 32.197 32.500 -0.045 0.000 0.717 481 K HN 0.301 nan 8.250 nan 0.000 0.442 482 I N 0.737 121.291 120.570 -0.026 0.000 2.394 482 I HA -0.205 3.962 4.170 -0.006 0.000 0.251 482 I C 2.039 178.155 176.117 -0.003 0.000 1.136 482 I CA 1.007 62.294 61.300 -0.022 0.000 1.425 482 I CB -0.487 37.495 38.000 -0.030 0.000 1.079 482 I HN 0.078 nan 8.210 nan 0.000 0.425 483 T N 0.226 114.784 114.554 0.007 0.000 2.746 483 T HA -0.165 4.182 4.350 -0.006 0.000 0.267 483 T C 1.488 176.208 174.700 0.033 0.000 1.039 483 T CA 1.529 63.643 62.100 0.023 0.000 1.142 483 T CB -0.306 68.578 68.868 0.028 0.000 0.866 483 T HN 0.297 nan 8.240 nan 0.000 0.444 484 D N 0.981 121.397 120.400 0.025 0.000 2.149 484 D HA -0.076 4.561 4.640 -0.006 0.000 0.198 484 D C 2.282 178.613 176.300 0.053 0.000 0.990 484 D CA 1.216 55.237 54.000 0.035 0.000 0.839 484 D CB -0.593 40.214 40.800 0.012 0.000 0.948 484 D HN 0.350 nan 8.370 nan 0.000 0.460 485 T N 0.890 115.461 114.554 0.029 0.000 2.777 485 T HA -0.036 4.310 4.350 -0.006 0.000 0.266 485 T C 2.249 177.003 174.700 0.089 0.000 1.040 485 T CA 0.400 62.526 62.100 0.045 0.000 1.141 485 T CB -0.258 68.610 68.868 0.000 0.000 0.868 485 T HN 0.114 nan 8.240 nan 0.000 0.444 486 L N 0.534 121.787 121.223 0.050 0.000 2.012 486 L HA -0.103 4.234 4.340 -0.006 0.000 0.210 486 L C 2.513 179.416 176.870 0.054 0.000 1.073 486 L CA 1.007 55.872 54.840 0.040 0.000 0.748 486 L CB -0.518 41.557 42.059 0.026 0.000 0.891 486 L HN 0.238 nan 8.230 nan 0.000 0.431 487 I N -0.601 120.011 120.570 0.070 0.000 2.226 487 I HA -0.317 3.850 4.170 -0.006 0.000 0.245 487 I C 2.512 178.670 176.117 0.068 0.000 1.100 487 I CA 1.675 63.016 61.300 0.067 0.000 1.374 487 I CB -1.249 36.804 38.000 0.088 0.000 1.057 487 I HN 0.396 nan 8.210 nan 0.000 0.413 488 H N 1.462 120.535 119.070 0.005 0.000 2.289 488 H HA -0.186 4.345 4.556 -0.041 0.000 0.296 488 H C 2.246 177.571 175.328 -0.004 0.000 1.091 488 H CA 2.018 58.066 56.048 -0.000 0.000 1.274 488 H CB -0.353 29.408 29.762 -0.001 0.000 1.364 488 H HN 0.216 nan 8.280 nan 0.000 0.490 489 L N -0.538 120.670 121.223 -0.026 0.000 2.042 489 L HA -0.237 4.099 4.340 -0.006 0.000 0.210 489 L C 2.713 179.524 176.870 -0.097 0.000 1.076 489 L CA 1.817 56.607 54.840 -0.083 0.000 0.749 489 L CB -0.394 41.670 42.059 0.007 0.000 0.893 489 L HN 0.435 nan 8.230 nan 0.000 0.432 490 M N -1.121 118.445 119.600 -0.057 0.000 2.200 490 M HA -0.094 4.382 4.480 -0.006 0.000 0.265 490 M C 2.497 178.751 176.300 -0.077 0.000 1.066 490 M CA 1.539 56.808 55.300 -0.052 0.000 1.127 490 M CB -0.427 32.157 32.600 -0.027 0.000 1.379 490 M HN 0.284 nan 8.290 nan 0.000 0.420 491 A N 0.605 123.369 122.820 -0.094 0.000 1.898 491 A HA -0.175 4.142 4.320 -0.006 0.000 0.216 491 A C 2.153 179.661 177.584 -0.126 0.000 1.181 491 A CA 1.746 53.724 52.037 -0.097 0.000 0.620 491 A CB -0.627 18.326 19.000 -0.077 0.000 0.819 491 A HN 0.442 nan 8.150 nan 0.000 0.442 492 K N -0.154 120.119 120.400 -0.210 0.000 2.211 492 K HA -0.073 4.243 4.320 -0.006 0.000 0.204 492 K C 1.696 178.228 176.600 -0.112 0.000 1.047 492 K CA 1.149 57.316 56.287 -0.200 0.000 0.935 492 K CB -0.254 32.053 32.500 -0.322 0.000 0.728 492 K HN 0.383 nan 8.250 nan 0.000 0.452 493 A N -0.104 122.660 122.820 -0.093 0.000 2.238 493 A HA 0.196 4.513 4.320 -0.006 0.000 0.208 493 A C 1.304 178.861 177.584 -0.046 0.000 1.177 493 A CA 0.818 52.820 52.037 -0.057 0.000 0.804 493 A CB -0.252 18.721 19.000 -0.044 0.000 0.823 493 A HN 0.547 nan 8.150 nan 0.000 0.482 494 G N -1.893 106.875 108.800 -0.053 0.000 2.157 494 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.239 494 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.239 494 G C -0.097 174.779 174.900 -0.041 0.000 0.982 494 G CA 0.089 45.163 45.100 -0.043 0.000 0.650 494 G HN 0.324 nan 8.290 nan 0.000 0.527 495 L N 2.286 123.481 121.223 -0.047 0.000 2.426 495 L HA 0.513 4.850 4.340 -0.006 0.000 0.271 495 L C 1.762 178.597 176.870 -0.059 0.000 1.169 495 L CA 0.779 55.591 54.840 -0.047 0.000 0.836 495 L CB 0.713 42.744 42.059 -0.047 0.000 1.112 495 L HN 0.471 nan 8.230 nan 0.000 0.465 496 T N 0.097 114.617 114.554 -0.056 0.000 2.734 496 T HA 0.051 4.397 4.350 -0.006 0.000 0.314 496 T C 1.210 175.842 174.700 -0.113 0.000 1.057 496 T CA -0.383 61.677 62.100 -0.067 0.000 1.047 496 T CB 0.370 69.208 68.868 -0.050 0.000 0.991 496 T HN 0.477 nan 8.240 nan 0.000 0.540 497 L N 0.702 121.844 121.223 -0.135 0.000 2.042 497 L HA -0.051 4.285 4.340 -0.006 0.000 0.210 497 L C 2.883 179.537 176.870 -0.360 0.000 1.076 497 L CA 2.093 56.776 54.840 -0.261 0.000 0.749 497 L CB -1.447 40.504 42.059 -0.180 0.000 0.893 497 L HN 0.979 nan 8.230 nan 0.000 0.432 498 Q N -1.124 118.578 119.800 -0.164 0.000 2.084 498 Q HA -0.258 4.079 4.340 -0.006 0.000 0.202 498 Q C 2.207 178.169 176.000 -0.064 0.000 0.978 498 Q CA 1.930 57.687 55.803 -0.076 0.000 0.844 498 Q CB -0.094 28.634 28.738 -0.017 0.000 0.898 498 Q HN 0.670 nan 8.270 nan 0.000 0.426 499 Q N -0.240 119.519 119.800 -0.069 0.000 2.119 499 Q HA -0.195 4.141 4.340 -0.006 0.000 0.201 499 Q C 2.116 178.089 176.000 -0.046 0.000 0.972 499 Q CA 1.470 57.249 55.803 -0.041 0.000 0.847 499 Q CB 0.078 28.794 28.738 -0.037 0.000 0.903 499 Q HN 0.484 nan 8.270 nan 0.000 0.433 500 Q N -0.486 119.249 119.800 -0.110 0.000 2.050 500 Q HA -0.194 4.142 4.340 -0.006 0.000 0.202 500 Q C 1.727 177.728 176.000 0.000 0.000 0.980 500 Q CA 1.532 57.281 55.803 -0.090 0.000 0.840 500 Q CB -0.143 28.492 28.738 -0.171 0.000 0.898 500 Q HN 0.619 nan 8.270 nan 0.000 0.424 501 H N -0.040 119.036 119.070 0.011 0.000 2.389 501 H HA -0.091 4.459 4.556 -0.009 0.000 0.299 501 H C 2.189 177.526 175.328 0.016 0.000 1.081 501 H CA 0.871 56.927 56.048 0.013 0.000 1.345 501 H CB 0.208 29.977 29.762 0.012 0.000 1.393 501 H HN 0.279 nan 8.280 nan 0.000 0.520 502 Q N 0.446 120.319 119.800 0.122 0.000 2.084 502 Q HA -0.152 4.185 4.340 -0.006 0.000 0.202 502 Q C 2.384 178.421 176.000 0.063 0.000 0.978 502 Q CA 1.046 56.895 55.803 0.076 0.000 0.844 502 Q CB -0.006 28.761 28.738 0.048 0.000 0.898 502 Q HN 0.359 nan 8.270 nan 0.000 0.426 503 R N 0.452 120.984 120.500 0.053 0.000 2.092 503 R HA -0.148 4.188 4.340 -0.006 0.000 0.231 503 R C 2.235 178.570 176.300 0.059 0.000 1.119 503 R CA 0.784 56.913 56.100 0.048 0.000 0.970 503 R CB -0.166 30.153 30.300 0.032 0.000 0.864 503 R HN 0.201 nan 8.270 nan 0.000 0.440 504 L N 0.680 121.945 121.223 0.070 0.000 2.017 504 L HA -0.062 4.274 4.340 -0.006 0.000 0.208 504 L C 2.216 179.127 176.870 0.068 0.000 1.073 504 L CA 2.218 57.100 54.840 0.071 0.000 0.745 504 L CB -0.752 41.363 42.059 0.093 0.000 0.894 504 L HN 0.215 nan 8.230 nan 0.000 0.432 505 A N -1.086 121.776 122.820 0.069 0.000 1.902 505 A HA -0.265 4.052 4.320 -0.006 0.000 0.217 505 A C 2.191 179.812 177.584 0.061 0.000 1.181 505 A CA 1.835 53.907 52.037 0.058 0.000 0.623 505 A CB -0.616 18.415 19.000 0.051 0.000 0.818 505 A HN 0.652 nan 8.150 nan 0.000 0.443 506 Q N -0.371 119.467 119.800 0.063 0.000 2.096 506 Q HA -0.100 4.237 4.340 -0.006 0.000 0.204 506 Q C 2.066 178.122 176.000 0.095 0.000 0.982 506 Q CA 1.618 57.462 55.803 0.068 0.000 0.850 506 Q CB -0.340 28.438 28.738 0.067 0.000 0.901 506 Q HN 0.687 nan 8.270 nan 0.000 0.422 507 L N -0.046 121.237 121.223 0.099 0.000 2.056 507 L HA -0.170 4.166 4.340 -0.006 0.000 0.207 507 L C 2.190 179.133 176.870 0.122 0.000 1.078 507 L CA 0.902 55.819 54.840 0.127 0.000 0.749 507 L CB -0.360 41.749 42.059 0.083 0.000 0.901 507 L HN 0.275 nan 8.230 nan 0.000 0.433 508 L N -0.614 120.663 121.223 0.089 0.000 2.201 508 L HA -0.184 4.152 4.340 -0.006 0.000 0.212 508 L C 2.435 179.357 176.870 0.087 0.000 1.105 508 L CA 0.823 55.713 54.840 0.083 0.000 0.775 508 L CB -0.387 41.712 42.059 0.067 0.000 0.913 508 L HN 0.297 nan 8.230 nan 0.000 0.440 509 L N -0.319 120.952 121.223 0.080 0.000 2.201 509 L HA -0.189 4.147 4.340 -0.006 0.000 0.212 509 L C 2.423 179.346 176.870 0.088 0.000 1.105 509 L CA 1.119 56.001 54.840 0.071 0.000 0.775 509 L CB -0.291 41.798 42.059 0.049 0.000 0.913 509 L HN 0.251 nan 8.230 nan 0.000 0.440 510 I N -0.293 120.345 120.570 0.112 0.000 2.394 510 I HA -0.288 3.878 4.170 -0.006 0.000 0.251 510 I C 2.321 178.533 176.117 0.157 0.000 1.136 510 I CA 1.002 62.382 61.300 0.134 0.000 1.425 510 I CB -0.148 37.958 38.000 0.176 0.000 1.079 510 I HN 0.241 nan 8.210 nan 0.000 0.425 511 L N -0.275 121.034 121.223 0.143 0.000 2.127 511 L HA -0.216 4.120 4.340 -0.006 0.000 0.211 511 L C 2.625 179.555 176.870 0.099 0.000 1.089 511 L CA 1.050 55.960 54.840 0.117 0.000 0.757 511 L CB -0.696 41.421 42.059 0.096 0.000 0.899 511 L HN 0.211 nan 8.230 nan 0.000 0.434 512 S N -1.066 114.697 115.700 0.104 0.000 2.368 512 S HA -0.252 4.214 4.470 -0.006 0.000 0.225 512 S C 1.939 176.611 174.600 0.120 0.000 1.030 512 S CA 1.519 59.778 58.200 0.099 0.000 0.999 512 S CB -0.288 62.962 63.200 0.084 0.000 0.844 512 S HN 0.557 nan 8.310 nan 0.000 0.459 513 H N 0.960 120.048 119.070 0.030 0.000 2.395 513 H HA 0.156 4.707 4.556 -0.008 0.000 0.299 513 H C 1.819 177.178 175.328 0.050 0.000 1.070 513 H CA 1.424 57.488 56.048 0.026 0.000 1.356 513 H CB -0.259 29.488 29.762 -0.025 0.000 1.401 513 H HN 0.343 nan 8.280 nan 0.000 0.524 514 I N -0.133 120.436 120.570 -0.002 0.000 2.286 514 I HA -0.226 3.940 4.170 -0.006 0.000 0.248 514 I C 2.599 178.670 176.117 -0.076 0.000 1.115 514 I CA 1.226 62.486 61.300 -0.068 0.000 1.392 514 I CB -0.223 37.791 38.000 0.024 0.000 1.065 514 I HN 0.197 nan 8.210 nan 0.000 0.418 515 R N 0.700 121.192 120.500 -0.014 0.000 2.083 515 R HA -0.272 4.065 4.340 -0.006 0.000 0.237 515 R C 2.367 178.649 176.300 -0.031 0.000 1.137 515 R CA 1.993 58.086 56.100 -0.012 0.000 0.951 515 R CB -0.791 29.533 30.300 0.039 0.000 0.851 515 R HN 0.396 nan 8.270 nan 0.000 0.434 516 H N -0.422 118.582 119.070 -0.110 0.000 2.319 516 H HA -0.081 4.471 4.556 -0.007 0.000 0.299 516 H C 1.838 177.063 175.328 -0.172 0.000 1.092 516 H CA 2.659 58.633 56.048 -0.123 0.000 1.302 516 H CB -0.090 29.600 29.762 -0.119 0.000 1.373 516 H HN 0.217 nan 8.280 nan 0.000 0.497 517 M N -1.084 118.379 119.600 -0.229 0.000 2.175 517 M HA -0.164 4.313 4.480 -0.006 0.000 0.264 517 M C 2.646 178.806 176.300 -0.233 0.000 1.063 517 M CA 1.549 56.695 55.300 -0.257 0.000 1.119 517 M CB -0.181 32.259 32.600 -0.266 0.000 1.377 517 M HN 0.307 nan 8.290 nan 0.000 0.415 518 S N 0.794 116.363 115.700 -0.219 0.000 2.356 518 S HA -0.150 4.316 4.470 -0.006 0.000 0.223 518 S C 1.666 176.109 174.600 -0.262 0.000 1.032 518 S CA 1.529 59.575 58.200 -0.257 0.000 1.005 518 S CB -0.298 62.749 63.200 -0.254 0.000 0.867 518 S HN 0.436 nan 8.310 nan 0.000 0.449 519 N N 1.643 120.210 118.700 -0.222 0.000 2.061 519 N HA -0.086 4.651 4.740 -0.006 0.000 0.193 519 N C 1.704 177.097 175.510 -0.196 0.000 1.030 519 N CA 1.227 54.161 53.050 -0.194 0.000 0.856 519 N CB -0.380 38.001 38.487 -0.176 0.000 1.023 519 N HN 0.394 nan 8.380 nan 0.000 0.424 520 K N 0.381 120.629 120.400 -0.253 0.000 2.057 520 K HA 0.018 4.334 4.320 -0.006 0.000 0.206 520 K C 2.080 178.631 176.600 -0.082 0.000 1.050 520 K CA 0.968 57.147 56.287 -0.180 0.000 0.935 520 K CB -0.872 31.486 32.500 -0.236 0.000 0.715 520 K HN 0.278 nan 8.250 nan 0.000 0.439 521 G N 0.988 109.722 108.800 -0.109 0.000 2.408 521 G HA2 -0.253 3.704 3.960 -0.006 0.000 0.217 521 G HA3 -0.253 3.704 3.960 -0.006 0.000 0.217 521 G C 1.613 176.505 174.900 -0.013 0.000 1.150 521 G CA 0.764 45.841 45.100 -0.038 0.000 0.776 521 G HN 0.176 nan 8.290 nan 0.000 0.542 522 M N 1.373 120.900 119.600 -0.122 0.000 2.117 522 M HA -0.020 4.457 4.480 -0.006 0.000 0.262 522 M C 2.535 178.843 176.300 0.014 0.000 1.065 522 M CA 2.015 57.244 55.300 -0.117 0.000 1.114 522 M CB -0.356 32.070 32.600 -0.291 0.000 1.361 522 M HN 0.554 nan 8.290 nan 0.000 0.408 523 E N -2.106 118.102 120.200 0.013 0.000 2.152 523 E HA -0.261 4.085 4.350 -0.006 0.000 0.192 523 E C 2.123 178.805 176.600 0.136 0.000 0.983 523 E CA 1.307 57.751 56.400 0.072 0.000 0.818 523 E CB -0.920 28.799 29.700 0.031 0.000 0.758 523 E HN 0.696 nan 8.360 nan 0.000 0.467 524 H N 0.924 120.013 119.070 0.031 0.000 2.326 524 H HA -0.099 4.453 4.556 -0.006 0.000 0.301 524 H C 2.207 177.568 175.328 0.055 0.000 1.081 524 H CA 1.518 57.586 56.048 0.034 0.000 1.334 524 H CB 0.108 29.876 29.762 0.010 0.000 1.385 524 H HN 0.312 nan 8.280 nan 0.000 0.504 525 L N 0.725 121.975 121.223 0.045 0.000 2.079 525 L HA -0.211 4.125 4.340 -0.006 0.000 0.210 525 L C 2.374 179.257 176.870 0.022 0.000 1.081 525 L CA 1.698 56.547 54.840 0.015 0.000 0.752 525 L CB -1.144 40.999 42.059 0.141 0.000 0.896 525 L HN 0.258 nan 8.230 nan 0.000 0.433 526 Y N -0.175 120.106 120.300 -0.032 0.000 2.242 526 Y HA -0.224 4.322 4.550 -0.007 0.000 0.291 526 Y C 2.828 178.696 175.900 -0.053 0.000 1.137 526 Y CA 1.654 59.744 58.100 -0.017 0.000 1.181 526 Y CB -0.412 38.054 38.460 0.010 0.000 0.989 526 Y HN 0.477 nan 8.280 nan 0.000 0.527 527 S N -0.525 115.151 115.700 -0.038 0.000 2.383 527 S HA -0.178 4.289 4.470 -0.006 0.000 0.227 527 S C 1.914 176.389 174.600 -0.209 0.000 1.026 527 S CA 1.292 59.416 58.200 -0.125 0.000 0.981 527 S CB -0.446 62.720 63.200 -0.057 0.000 0.818 527 S HN 0.380 nan 8.310 nan 0.000 0.472 528 M N 1.771 121.213 119.600 -0.264 0.000 2.175 528 M HA 0.145 4.622 4.480 -0.006 0.000 0.264 528 M C 1.457 177.651 176.300 -0.177 0.000 1.063 528 M CA 1.078 56.243 55.300 -0.226 0.000 1.119 528 M CB -1.363 31.084 32.600 -0.254 0.000 1.377 528 M HN 0.448 nan 8.290 nan 0.000 0.415 532 N N 0.858 119.503 118.700 -0.091 0.000 2.741 532 N HA -0.178 4.558 4.740 -0.006 0.000 0.250 532 N C 0.680 176.156 175.510 -0.056 0.000 1.115 532 N CA 0.668 53.676 53.050 -0.069 0.000 0.724 532 N CB -0.965 37.490 38.487 -0.054 0.000 1.090 532 N HN 0.200 nan 8.380 nan 0.000 0.558 533 V N -1.429 118.446 119.914 -0.065 0.000 2.469 533 V HA 0.031 4.148 4.120 -0.006 0.000 0.251 533 V C 0.771 176.840 176.094 -0.042 0.000 1.064 533 V CA 2.186 64.454 62.300 -0.052 0.000 1.066 533 V CB 0.211 31.997 31.823 -0.062 0.000 0.667 533 V HN 0.211 nan 8.190 nan 0.000 0.461 534 V N 1.576 121.462 119.914 -0.047 0.000 2.932 534 V HA 0.620 4.737 4.120 -0.006 0.000 0.307 534 V C -2.783 173.292 176.094 -0.031 0.000 1.147 534 V CA -1.675 60.605 62.300 -0.033 0.000 0.951 534 V CB 2.398 34.203 31.823 -0.031 0.000 1.031 534 V HN 0.451 nan 8.190 nan 0.000 0.426 535 P HA 0.402 nan 4.420 nan 0.000 0.287 535 P C -1.088 176.203 177.300 -0.014 0.000 1.281 535 P CA -0.192 62.897 63.100 -0.018 0.000 0.781 535 P CB 1.016 32.709 31.700 -0.012 0.000 0.903 536 L N 2.042 123.256 121.223 -0.015 0.000 2.344 536 L HA 0.377 4.713 4.340 -0.006 0.000 0.272 536 L C 1.278 178.138 176.870 -0.015 0.000 1.035 536 L CA -0.902 53.931 54.840 -0.012 0.000 0.807 536 L CB 1.387 43.441 42.059 -0.008 0.000 1.237 536 L HN 0.432 nan 8.230 nan 0.000 0.442 537 S N -0.528 115.160 115.700 -0.020 0.000 2.576 537 S HA -0.002 4.464 4.470 -0.006 0.000 0.272 537 S C 0.626 175.206 174.600 -0.033 0.000 1.352 537 S CA -0.584 57.601 58.200 -0.025 0.000 1.021 537 S CB 0.746 63.927 63.200 -0.031 0.000 0.887 537 S HN 0.627 nan 8.310 nan 0.000 0.542 538 D N 0.431 120.813 120.400 -0.029 0.000 2.149 538 D HA -0.119 4.517 4.640 -0.006 0.000 0.198 538 D C 1.755 178.026 176.300 -0.048 0.000 0.990 538 D CA 1.171 55.154 54.000 -0.029 0.000 0.839 538 D CB -0.305 40.482 40.800 -0.022 0.000 0.948 538 D HN 0.500 nan 8.370 nan 0.000 0.460 539 L N 0.561 121.743 121.223 -0.067 0.000 2.027 539 L HA -0.110 4.227 4.340 -0.006 0.000 0.206 539 L C 2.151 178.923 176.870 -0.164 0.000 1.074 539 L CA 1.203 55.980 54.840 -0.105 0.000 0.745 539 L CB -0.651 41.342 42.059 -0.110 0.000 0.898 539 L HN -0.074 nan 8.230 nan 0.000 0.433 540 L N -0.554 120.569 121.223 -0.168 0.000 2.042 540 L HA -0.220 4.117 4.340 -0.006 0.000 0.210 540 L C 2.431 179.234 176.870 -0.111 0.000 1.076 540 L CA 1.861 56.574 54.840 -0.212 0.000 0.749 540 L CB -0.825 41.158 42.059 -0.127 0.000 0.893 540 L HN 0.299 nan 8.230 nan 0.000 0.432 541 L N -1.063 120.131 121.223 -0.047 0.000 2.042 541 L HA -0.245 4.091 4.340 -0.006 0.000 0.210 541 L C 2.466 179.346 176.870 0.015 0.000 1.076 541 L CA 1.407 56.251 54.840 0.006 0.000 0.749 541 L CB -0.572 41.491 42.059 0.006 0.000 0.893 541 L HN 0.369 nan 8.230 nan 0.000 0.432 542 E N -0.401 119.784 120.200 -0.025 0.000 2.072 542 E HA -0.202 4.145 4.350 -0.006 0.000 0.191 542 E C 2.255 178.849 176.600 -0.009 0.000 0.985 542 E CA 1.060 57.452 56.400 -0.014 0.000 0.801 542 E CB -0.100 29.581 29.700 -0.032 0.000 0.750 542 E HN 0.413 nan 8.360 nan 0.000 0.452 543 M N 0.385 119.917 119.600 -0.114 0.000 2.296 543 M HA -0.077 4.400 4.480 -0.006 0.000 0.265 543 M C 2.319 178.755 176.300 0.226 0.000 1.064 543 M CA 0.836 56.049 55.300 -0.145 0.000 1.109 543 M CB -0.673 31.385 32.600 -0.903 0.000 1.396 543 M HN 0.140 nan 8.290 nan 0.000 0.430 544 L N 0.678 122.011 121.223 0.184 0.000 2.127 544 L HA -0.042 4.294 4.340 -0.006 0.000 0.203 544 L C 1.999 179.031 176.870 0.269 0.000 1.080 544 L CA 1.853 56.876 54.840 0.306 0.000 0.768 544 L CB -0.871 41.333 42.059 0.241 0.000 0.924 544 L HN 0.214 nan 8.230 nan 0.000 0.444 545 D N -0.195 120.317 120.400 0.186 0.000 2.178 545 D HA -0.150 4.486 4.640 -0.006 0.000 0.202 545 D C 1.929 178.306 176.300 0.127 0.000 0.974 545 D CA 1.102 55.190 54.000 0.147 0.000 0.841 545 D CB 0.392 41.255 40.800 0.105 0.000 0.953 545 D HN 0.446 nan 8.370 nan 0.000 0.478 546 A N 0.034 122.940 122.820 0.143 0.000 2.070 546 A HA -0.173 4.143 4.320 -0.006 0.000 0.220 546 A C 1.832 179.426 177.584 0.017 0.000 1.159 546 A CA 1.002 53.090 52.037 0.084 0.000 0.656 546 A CB -0.762 18.289 19.000 0.085 0.000 0.800 546 A HN 0.405 nan 8.150 nan 0.000 0.453 547 H N -1.712 117.411 119.070 0.089 0.000 2.539 547 H HA 0.155 4.707 4.556 -0.007 0.000 0.267 547 H C 1.010 176.328 175.328 -0.016 0.000 0.982 547 H CA 0.536 56.611 56.048 0.045 0.000 1.146 547 H CB 0.217 30.012 29.762 0.054 0.000 1.382 547 H HN 0.466 nan 8.280 nan 0.000 0.577 548 R N 0.000 120.529 120.500 0.048 0.000 2.786 548 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 548 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 548 R CB 0.000 30.231 30.300 -0.116 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535