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 3erd_1_B 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 NSGVYTFXXX XXXXXEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKCKNVV PLYDLLLEML DAHRLH 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 0.000 174.636 174.600 0.060 0.000 1.055 305 S CA 0.000 58.247 58.200 0.078 0.000 1.107 305 S CB 0.000 63.365 63.200 0.274 0.000 0.593 306 L N 1.001 122.257 121.223 0.054 0.000 2.556 306 L HA 0.667 5.018 4.340 0.018 0.000 0.226 306 L C 2.035 178.922 176.870 0.030 0.000 1.089 306 L CA 1.999 56.857 54.840 0.031 0.000 0.864 306 L CB 0.006 42.075 42.059 0.018 0.000 1.067 306 L HN 1.045 nan 8.230 nan 0.000 0.477 307 A N -0.499 122.349 122.820 0.046 0.000 2.067 307 A HA 0.047 4.377 4.320 0.018 0.000 0.217 307 A C 1.899 179.487 177.584 0.008 0.000 1.156 307 A CA 0.878 52.928 52.037 0.022 0.000 0.683 307 A CB -0.540 18.474 19.000 0.024 0.000 0.808 307 A HN 0.367 nan 8.150 nan 0.000 0.455 308 L N 0.558 121.795 121.223 0.024 0.000 2.275 308 L HA -0.071 4.279 4.340 0.018 0.000 0.215 308 L C 2.506 179.377 176.870 0.002 0.000 1.119 308 L CA 2.194 57.040 54.840 0.011 0.000 0.790 308 L CB -0.525 41.554 42.059 0.033 0.000 0.919 308 L HN 0.560 nan 8.230 nan 0.000 0.443 309 S N -2.628 113.074 115.700 0.003 0.000 2.524 309 S HA 0.143 4.623 4.470 0.018 0.000 0.215 309 S C 0.708 175.299 174.600 -0.014 0.000 0.986 309 S CA -0.467 57.731 58.200 -0.004 0.000 0.911 309 S CB -0.082 63.118 63.200 0.000 0.000 0.805 309 S HN 0.044 nan 8.310 nan 0.000 0.501 310 L N 4.067 125.280 121.223 -0.017 0.000 2.483 310 L HA 0.299 4.650 4.340 0.018 0.000 0.276 310 L C 1.139 177.982 176.870 -0.044 0.000 1.213 310 L CA 0.519 55.343 54.840 -0.027 0.000 0.843 310 L CB 0.496 42.539 42.059 -0.026 0.000 1.107 310 L HN 0.486 nan 8.230 nan 0.000 0.487 311 T N -0.162 114.359 114.554 -0.056 0.000 2.788 311 T HA 0.490 4.850 4.350 0.018 0.000 0.280 311 T C 1.235 175.859 174.700 -0.126 0.000 0.984 311 T CA -0.196 61.849 62.100 -0.091 0.000 0.972 311 T CB 0.773 69.587 68.868 -0.089 0.000 1.039 311 T HN 0.620 nan 8.240 nan 0.000 0.530 312 A N 0.682 123.366 122.820 -0.226 0.000 1.883 312 A HA -0.097 4.234 4.320 0.018 0.000 0.217 312 A C 2.074 179.558 177.584 -0.167 0.000 1.186 312 A CA 1.746 53.623 52.037 -0.266 0.000 0.624 312 A CB -1.079 17.550 19.000 -0.617 0.000 0.822 312 A HN 0.913 nan 8.150 nan 0.000 0.444 313 D N -0.732 119.571 120.400 -0.161 0.000 2.144 313 D HA -0.130 4.521 4.640 0.018 0.000 0.200 313 D C 2.153 178.436 176.300 -0.028 0.000 0.978 313 D CA 1.271 55.248 54.000 -0.038 0.000 0.833 313 D CB -0.317 40.483 40.800 0.000 0.000 0.961 313 D HN 0.618 nan 8.370 nan 0.000 0.470 314 Q N -0.373 119.401 119.800 -0.044 0.000 2.119 314 Q HA -0.136 4.215 4.340 0.018 0.000 0.201 314 Q C 2.071 178.054 176.000 -0.029 0.000 0.972 314 Q CA 0.977 56.763 55.803 -0.029 0.000 0.847 314 Q CB -0.048 28.672 28.738 -0.031 0.000 0.903 314 Q HN 0.149 nan 8.270 nan 0.000 0.433 315 M N -0.071 119.504 119.600 -0.042 0.000 2.067 315 M HA -0.143 4.347 4.480 0.018 0.000 0.260 315 M C 1.924 178.207 176.300 -0.030 0.000 1.069 315 M CA 1.524 56.800 55.300 -0.040 0.000 1.117 315 M CB -0.405 32.165 32.600 -0.049 0.000 1.334 315 M HN 0.003 nan 8.290 nan 0.000 0.407 316 V N -0.325 119.576 119.914 -0.022 0.000 2.332 316 V HA -0.284 3.847 4.120 0.018 0.000 0.248 316 V C 2.415 178.509 176.094 -0.000 0.000 1.055 316 V CA 2.143 64.438 62.300 -0.008 0.000 1.038 316 V CB -1.099 30.731 31.823 0.012 0.000 0.651 316 V HN 0.571 nan 8.190 nan 0.000 0.450 317 S N -0.189 115.513 115.700 0.003 0.000 2.356 317 S HA -0.179 4.302 4.470 0.018 0.000 0.223 317 S C 2.224 176.830 174.600 0.010 0.000 1.032 317 S CA 1.444 59.651 58.200 0.011 0.000 1.005 317 S CB -0.499 62.706 63.200 0.010 0.000 0.867 317 S HN 0.665 nan 8.310 nan 0.000 0.449 318 A N 1.538 124.357 122.820 -0.002 0.000 1.883 318 A HA -0.066 4.265 4.320 0.018 0.000 0.217 318 A C 2.130 179.712 177.584 -0.003 0.000 1.186 318 A CA 1.309 53.341 52.037 -0.007 0.000 0.624 318 A CB -0.834 18.152 19.000 -0.023 0.000 0.822 318 A HN 0.456 nan 8.150 nan 0.000 0.444 319 L N -0.768 120.450 121.223 -0.008 0.000 2.017 319 L HA -0.200 4.151 4.340 0.018 0.000 0.208 319 L C 2.621 179.525 176.870 0.056 0.000 1.073 319 L CA 1.297 56.144 54.840 0.012 0.000 0.745 319 L CB -0.645 41.405 42.059 -0.014 0.000 0.894 319 L HN 0.379 nan 8.230 nan 0.000 0.432 320 L N -0.631 120.615 121.223 0.038 0.000 2.083 320 L HA -0.233 4.118 4.340 0.018 0.000 0.209 320 L C 2.113 179.028 176.870 0.075 0.000 1.083 320 L CA 1.147 56.020 54.840 0.056 0.000 0.752 320 L CB -0.551 41.535 42.059 0.045 0.000 0.899 320 L HN 0.330 nan 8.230 nan 0.000 0.433 321 D N -0.052 120.385 120.400 0.062 0.000 2.269 321 D HA -0.050 4.601 4.640 0.018 0.000 0.208 321 D C 1.911 178.263 176.300 0.087 0.000 0.963 321 D CA 1.132 55.170 54.000 0.065 0.000 0.864 321 D CB 0.384 41.211 40.800 0.044 0.000 0.936 321 D HN 0.319 nan 8.370 nan 0.000 0.505 322 A N 0.653 123.539 122.820 0.109 0.000 2.251 322 A HA -0.015 4.315 4.320 0.018 0.000 0.209 322 A C 0.876 178.649 177.584 0.314 0.000 1.187 322 A CA 0.028 52.162 52.037 0.162 0.000 0.823 322 A CB 0.180 19.223 19.000 0.071 0.000 0.846 322 A HN -0.069 nan 8.150 nan 0.000 0.486 323 E N 1.918 122.260 120.200 0.236 0.000 2.608 323 E HA 0.060 4.420 4.350 0.018 0.000 0.259 323 E C -2.130 174.553 176.600 0.140 0.000 0.951 323 E CA -0.860 55.647 56.400 0.177 0.000 0.945 323 E CB 0.369 30.143 29.700 0.124 0.000 0.916 323 E HN 0.381 nan 8.360 nan 0.000 0.477 324 P HA 0.259 nan 4.420 nan 0.000 0.276 324 P C -2.395 174.905 177.300 0.001 0.000 1.252 324 P CA -1.225 61.915 63.100 0.066 0.000 0.802 324 P CB -0.090 31.625 31.700 0.025 0.000 1.035 325 P HA 0.265 nan 4.420 nan 0.000 0.274 325 P C -0.235 176.992 177.300 -0.123 0.000 1.246 325 P CA -0.199 62.843 63.100 -0.096 0.000 0.795 325 P CB 0.609 32.221 31.700 -0.147 0.000 1.006 326 I N 1.770 122.289 120.570 -0.085 0.000 2.312 326 I HA 0.209 4.389 4.170 0.018 0.000 0.291 326 I C 0.839 176.870 176.117 -0.143 0.000 1.031 326 I CA -0.374 60.856 61.300 -0.116 0.000 1.293 326 I CB 0.065 37.992 38.000 -0.123 0.000 1.403 326 I HN 0.222 nan 8.210 nan 0.000 0.484 327 L N 6.391 127.529 121.223 -0.141 0.000 2.454 327 L HA 0.364 4.715 4.340 0.018 0.000 0.256 327 L C -0.565 176.227 176.870 -0.130 0.000 1.136 327 L CA -0.699 54.100 54.840 -0.068 0.000 0.804 327 L CB 0.557 42.594 42.059 -0.037 0.000 1.181 327 L HN 0.329 nan 8.230 nan 0.000 0.469 328 Y N -0.451 119.853 120.300 0.007 0.000 2.457 328 Y HA 0.284 4.845 4.550 0.018 0.000 0.333 328 Y C 0.596 176.517 175.900 0.035 0.000 1.119 328 Y CA -0.062 58.056 58.100 0.031 0.000 1.143 328 Y CB 2.071 40.562 38.460 0.051 0.000 1.230 328 Y HN 0.510 nan 8.280 nan 0.000 0.469 329 S N 1.244 117.053 115.700 0.182 0.000 2.669 329 S HA 0.505 4.986 4.470 0.018 0.000 0.270 329 S C -0.210 174.464 174.600 0.123 0.000 1.225 329 S CA -0.314 57.947 58.200 0.100 0.000 0.991 329 S CB 0.488 63.718 63.200 0.050 0.000 0.987 329 S HN 0.770 nan 8.310 nan 0.000 0.552 330 E N 1.255 121.470 120.200 0.025 0.000 2.417 330 E HA 0.236 4.597 4.350 0.018 0.000 0.261 330 E C -0.280 176.289 176.600 -0.051 0.000 1.000 330 E CA -0.067 56.284 56.400 -0.081 0.000 0.919 330 E CB -0.728 28.882 29.700 -0.150 0.000 0.955 330 E HN 0.636 nan 8.360 nan 0.000 0.455 331 Y N 0.309 120.654 120.300 0.075 0.000 2.511 331 Y HA 0.480 5.041 4.550 0.018 0.000 0.332 331 Y C 0.266 176.213 175.900 0.079 0.000 1.177 331 Y CA -0.744 57.402 58.100 0.076 0.000 1.422 331 Y CB 0.768 39.252 38.460 0.041 0.000 1.271 331 Y HN 0.583 nan 8.280 nan 0.000 0.550 332 D N 3.245 123.761 120.400 0.194 0.000 2.266 332 D HA 0.134 4.785 4.640 0.018 0.000 0.174 332 D C -2.567 173.810 176.300 0.129 0.000 1.096 332 D CA -0.902 53.180 54.000 0.137 0.000 0.853 332 D CB 0.967 41.819 40.800 0.086 0.000 3.128 332 D HN 0.398 nan 8.370 nan 0.000 0.484 333 P HA 0.147 nan 4.420 nan 0.000 0.255 333 P C -0.099 177.176 177.300 -0.041 0.000 1.248 333 P CA -0.022 63.097 63.100 0.031 0.000 0.807 333 P CB 0.184 31.904 31.700 0.033 0.000 1.150 334 T N 1.825 116.357 114.554 -0.037 0.000 2.751 334 T HA 0.381 4.741 4.350 0.018 0.000 0.279 334 T C 0.618 175.148 174.700 -0.284 0.000 0.941 334 T CA 0.406 62.449 62.100 -0.095 0.000 1.192 334 T CB -0.289 68.561 68.868 -0.029 0.000 0.883 334 T HN 0.339 nan 8.240 nan 0.000 0.534 335 R N 3.716 124.044 120.500 -0.286 0.000 2.744 335 R HA 0.804 5.155 4.340 0.018 0.000 0.279 335 R C -2.447 173.715 176.300 -0.229 0.000 0.977 335 R CA -1.672 54.176 56.100 -0.420 0.000 0.906 335 R CB -0.542 29.535 30.300 -0.372 0.000 1.197 335 R HN 0.602 nan 8.270 nan 0.000 0.463 336 P HA 0.551 nan 4.420 nan 0.000 0.279 336 P C -0.867 176.250 177.300 -0.305 0.000 1.282 336 P CA -0.495 62.439 63.100 -0.277 0.000 0.788 336 P CB 0.268 31.904 31.700 -0.106 0.000 1.139 337 F N -0.558 119.389 119.950 -0.006 0.000 2.380 337 F HA 0.340 4.878 4.527 0.018 0.000 0.321 337 F C 1.537 177.325 175.800 -0.020 0.000 1.103 337 F CA -0.241 57.751 58.000 -0.014 0.000 1.067 337 F CB 0.757 39.746 39.000 -0.019 0.000 1.265 337 F HN 0.295 nan 8.300 nan 0.000 0.517 338 S N -0.329 115.489 115.700 0.196 0.000 2.745 338 S HA 0.287 4.767 4.470 0.018 0.000 0.292 338 S C 0.937 175.576 174.600 0.064 0.000 1.133 338 S CA -0.497 57.756 58.200 0.089 0.000 0.998 338 S CB 1.392 64.625 63.200 0.056 0.000 1.087 338 S HN 0.770 nan 8.310 nan 0.000 0.551 339 E N 0.620 120.834 120.200 0.023 0.000 2.077 339 E HA -0.145 4.215 4.350 0.018 0.000 0.193 339 E C 2.055 178.646 176.600 -0.014 0.000 0.989 339 E CA 1.365 57.764 56.400 -0.002 0.000 0.800 339 E CB -0.602 29.091 29.700 -0.012 0.000 0.746 339 E HN 0.792 nan 8.360 nan 0.000 0.452 340 A N 0.709 123.524 122.820 -0.009 0.000 1.898 340 A HA -0.178 4.152 4.320 0.018 0.000 0.216 340 A C 2.354 179.924 177.584 -0.023 0.000 1.181 340 A CA 1.942 53.967 52.037 -0.020 0.000 0.620 340 A CB -0.787 18.203 19.000 -0.017 0.000 0.819 340 A HN 0.457 nan 8.150 nan 0.000 0.442 341 S N -0.514 115.188 115.700 0.004 0.000 2.368 341 S HA -0.219 4.262 4.470 0.018 0.000 0.224 341 S C 2.104 176.637 174.600 -0.111 0.000 1.029 341 S CA 1.757 59.959 58.200 0.003 0.000 0.988 341 S CB -0.580 62.692 63.200 0.121 0.000 0.838 341 S HN 0.523 nan 8.310 nan 0.000 0.462 342 M N 0.545 120.063 119.600 -0.136 0.000 2.086 342 M HA 0.001 4.492 4.480 0.018 0.000 0.261 342 M C 2.242 178.410 176.300 -0.221 0.000 1.067 342 M CA 1.615 56.733 55.300 -0.303 0.000 1.116 342 M CB -0.276 32.209 32.600 -0.192 0.000 1.348 342 M HN 0.226 nan 8.290 nan 0.000 0.407 343 M N -0.130 119.399 119.600 -0.118 0.000 2.159 343 M HA -0.090 4.401 4.480 0.018 0.000 0.263 343 M C 2.268 178.531 176.300 -0.061 0.000 1.063 343 M CA 1.820 57.077 55.300 -0.072 0.000 1.110 343 M CB -1.878 30.699 32.600 -0.038 0.000 1.374 343 M HN 0.533 nan 8.290 nan 0.000 0.411 344 G N -0.071 108.690 108.800 -0.064 0.000 2.402 344 G HA2 -0.139 3.832 3.960 0.018 0.000 0.216 344 G HA3 -0.139 3.832 3.960 0.018 0.000 0.216 344 G C 1.669 176.559 174.900 -0.017 0.000 1.162 344 G CA 0.392 45.476 45.100 -0.027 0.000 0.777 344 G HN 0.396 nan 8.290 nan 0.000 0.539 345 L N -0.107 121.049 121.223 -0.112 0.000 2.056 345 L HA 0.038 4.388 4.340 0.018 0.000 0.207 345 L C 2.894 179.685 176.870 -0.132 0.000 1.078 345 L CA 0.532 55.286 54.840 -0.144 0.000 0.749 345 L CB -0.396 41.485 42.059 -0.297 0.000 0.901 345 L HN 0.166 nan 8.230 nan 0.000 0.433 346 L N -0.509 120.602 121.223 -0.186 0.000 2.056 346 L HA -0.173 4.177 4.340 0.018 0.000 0.207 346 L C 2.805 179.671 176.870 -0.007 0.000 1.078 346 L CA 1.866 56.604 54.840 -0.170 0.000 0.749 346 L CB -0.987 40.930 42.059 -0.237 0.000 0.901 346 L HN 0.459 nan 8.230 nan 0.000 0.433 347 T N -3.750 110.831 114.554 0.046 0.000 2.985 347 T HA -0.136 4.224 4.350 0.018 0.000 0.266 347 T C 1.750 176.577 174.700 0.212 0.000 1.076 347 T CA 0.967 63.151 62.100 0.140 0.000 1.135 347 T CB -0.383 68.567 68.868 0.137 0.000 0.890 347 T HN 0.269 nan 8.240 nan 0.000 0.480 348 N N 1.212 120.035 118.700 0.204 0.000 2.142 348 N HA -0.074 4.676 4.740 0.018 0.000 0.186 348 N C 1.964 177.441 175.510 -0.055 0.000 1.023 348 N CA 1.261 54.354 53.050 0.072 0.000 0.852 348 N CB -0.363 38.170 38.487 0.077 0.000 0.998 348 N HN 0.379 nan 8.380 nan 0.000 0.424 349 L N 1.528 122.752 121.223 0.001 0.000 2.017 349 L HA -0.009 4.342 4.340 0.018 0.000 0.208 349 L C 2.429 179.326 176.870 0.045 0.000 1.073 349 L CA 2.086 56.936 54.840 0.015 0.000 0.745 349 L CB -1.121 40.956 42.059 0.030 0.000 0.894 349 L HN 0.200 nan 8.230 nan 0.000 0.432 350 A N -0.772 122.098 122.820 0.084 0.000 1.908 350 A HA -0.308 4.022 4.320 0.018 0.000 0.218 350 A C 2.106 179.735 177.584 0.075 0.000 1.181 350 A CA 2.050 54.163 52.037 0.126 0.000 0.627 350 A CB -1.153 17.966 19.000 0.199 0.000 0.818 350 A HN 0.598 nan 8.150 nan 0.000 0.445 351 D N -1.022 119.394 120.400 0.027 0.000 2.117 351 D HA -0.138 4.513 4.640 0.018 0.000 0.197 351 D C 2.219 178.485 176.300 -0.055 0.000 0.987 351 D CA 1.371 55.348 54.000 -0.038 0.000 0.829 351 D CB -0.074 40.666 40.800 -0.099 0.000 0.961 351 D HN 0.434 nan 8.370 nan 0.000 0.460 352 R N -0.033 120.433 120.500 -0.056 0.000 2.090 352 R HA -0.017 4.334 4.340 0.018 0.000 0.228 352 R C 2.270 178.642 176.300 0.121 0.000 1.110 352 R CA 1.005 57.109 56.100 0.006 0.000 0.973 352 R CB -0.093 30.212 30.300 0.007 0.000 0.869 352 R HN 0.338 nan 8.270 nan 0.000 0.440 353 E N 0.684 120.947 120.200 0.104 0.000 2.153 353 E HA -0.161 4.200 4.350 0.018 0.000 0.194 353 E C 1.975 178.658 176.600 0.137 0.000 0.988 353 E CA 0.792 57.273 56.400 0.135 0.000 0.811 353 E CB -0.021 29.735 29.700 0.093 0.000 0.746 353 E HN 0.288 nan 8.360 nan 0.000 0.466 354 L N 0.419 121.694 121.223 0.088 0.000 2.079 354 L HA -0.200 4.151 4.340 0.018 0.000 0.210 354 L C 2.402 179.300 176.870 0.048 0.000 1.081 354 L CA 0.691 55.569 54.840 0.062 0.000 0.752 354 L CB -0.312 41.733 42.059 -0.022 0.000 0.896 354 L HN 0.064 nan 8.230 nan 0.000 0.433 355 V N -0.857 119.066 119.914 0.014 0.000 2.295 355 V HA -0.319 3.812 4.120 0.018 0.000 0.246 355 V C 2.439 178.485 176.094 -0.080 0.000 1.049 355 V CA 1.729 63.991 62.300 -0.064 0.000 1.024 355 V CB -0.772 30.963 31.823 -0.147 0.000 0.648 355 V HN 0.486 nan 8.190 nan 0.000 0.447 356 H N -1.057 118.042 119.070 0.048 0.000 2.457 356 H HA -0.062 4.504 4.556 0.017 0.000 0.294 356 H C 2.223 177.618 175.328 0.112 0.000 1.064 356 H CA 1.778 57.868 56.048 0.070 0.000 1.330 356 H CB -0.054 29.739 29.762 0.052 0.000 1.395 356 H HN 0.399 nan 8.280 nan 0.000 0.541 357 M N 0.683 120.404 119.600 0.201 0.000 2.159 357 M HA -0.127 4.363 4.480 0.018 0.000 0.263 357 M C 1.928 178.403 176.300 0.293 0.000 1.063 357 M CA 1.386 56.819 55.300 0.221 0.000 1.110 357 M CB -0.088 32.602 32.600 0.151 0.000 1.374 357 M HN 0.093 nan 8.290 nan 0.000 0.411 358 I N 0.948 121.616 120.570 0.163 0.000 2.286 358 I HA -0.324 3.857 4.170 0.018 0.000 0.248 358 I C 1.870 178.037 176.117 0.083 0.000 1.115 358 I CA 1.057 62.421 61.300 0.107 0.000 1.392 358 I CB -0.595 37.445 38.000 0.067 0.000 1.065 358 I HN 0.373 nan 8.210 nan 0.000 0.418 359 N N -0.131 118.628 118.700 0.099 0.000 2.188 359 N HA -0.224 4.527 4.740 0.018 0.000 0.184 359 N C 1.428 177.001 175.510 0.105 0.000 1.018 359 N CA 1.118 54.218 53.050 0.083 0.000 0.858 359 N CB -0.469 38.068 38.487 0.083 0.000 0.989 359 N HN 0.527 nan 8.380 nan 0.000 0.426 360 W N 2.115 123.400 121.300 -0.026 0.000 2.355 360 W HA -0.075 4.595 4.660 0.016 0.000 0.309 360 W C 2.210 178.648 176.519 -0.134 0.000 1.206 360 W CA 2.190 59.504 57.345 -0.051 0.000 1.284 360 W CB -0.552 28.885 29.460 -0.038 0.000 1.145 360 W HN 0.044 nan 8.180 nan 0.000 0.502 361 A N 1.183 123.776 122.820 -0.379 0.000 1.917 361 A HA -0.277 4.054 4.320 0.018 0.000 0.219 361 A C 2.003 179.106 177.584 -0.802 0.000 1.182 361 A CA 2.240 53.642 52.037 -1.057 0.000 0.633 361 A CB -0.900 17.560 19.000 -0.900 0.000 0.819 361 A HN 0.430 nan 8.150 nan 0.000 0.448 362 K N -0.754 119.463 120.400 -0.305 0.000 2.211 362 K HA -0.116 4.214 4.320 0.018 0.000 0.204 362 K C 1.667 178.215 176.600 -0.088 0.000 1.047 362 K CA 1.304 57.566 56.287 -0.042 0.000 0.935 362 K CB -0.137 32.378 32.500 0.025 0.000 0.728 362 K HN 0.466 nan 8.250 nan 0.000 0.452 363 R N 0.529 120.904 120.500 -0.209 0.000 2.334 363 R HA 0.114 4.465 4.340 0.018 0.000 0.216 363 R C -0.048 176.101 176.300 -0.253 0.000 0.905 363 R CA -0.124 55.875 56.100 -0.169 0.000 1.064 363 R CB 0.544 30.780 30.300 -0.105 0.000 1.046 363 R HN -0.123 nan 8.270 nan 0.000 0.508 364 V N 3.937 123.602 119.914 -0.414 0.000 2.427 364 V HA 0.133 4.264 4.120 0.018 0.000 0.268 364 V C -2.078 173.929 176.094 -0.144 0.000 1.046 364 V CA -1.966 60.097 62.300 -0.394 0.000 0.970 364 V CB 1.021 32.444 31.823 -0.666 0.000 1.001 364 V HN -0.015 nan 8.190 nan 0.000 0.476 365 P HA 0.093 nan 4.420 nan 0.000 0.255 365 P C 0.998 178.312 177.300 0.024 0.000 1.161 365 P CA 1.665 64.751 63.100 -0.024 0.000 0.768 365 P CB 0.137 31.817 31.700 -0.033 0.000 0.746 366 G N 2.781 111.634 108.800 0.089 0.000 2.254 366 G HA2 -0.360 3.610 3.960 0.018 0.000 0.225 366 G HA3 -0.360 3.610 3.960 0.018 0.000 0.225 366 G C 0.858 175.912 174.900 0.255 0.000 1.003 366 G CA 0.073 45.289 45.100 0.193 0.000 0.622 366 G HN 0.464 nan 8.290 nan 0.000 0.507 367 F N 2.366 122.324 119.950 0.014 0.000 2.102 367 F HA -0.027 4.509 4.527 0.016 0.000 0.298 367 F C 2.806 178.614 175.800 0.012 0.000 1.105 367 F CA 3.012 61.011 58.000 -0.001 0.000 1.239 367 F CB -0.184 38.752 39.000 -0.106 0.000 0.991 367 F HN 0.388 nan 8.300 nan 0.000 0.474 368 V N -2.662 117.325 119.914 0.122 0.000 2.913 368 V HA -0.172 3.959 4.120 0.018 0.000 0.260 368 V C 1.594 177.649 176.094 -0.065 0.000 1.098 368 V CA 1.761 64.072 62.300 0.019 0.000 1.121 368 V CB -0.960 30.894 31.823 0.051 0.000 0.714 368 V HN 0.184 nan 8.190 nan 0.000 0.487 369 D N 0.899 121.260 120.400 -0.065 0.000 2.310 369 D HA 0.097 4.748 4.640 0.018 0.000 0.212 369 D C 0.910 177.067 176.300 -0.238 0.000 0.965 369 D CA 0.665 54.567 54.000 -0.164 0.000 0.879 369 D CB -0.120 40.532 40.800 -0.248 0.000 0.921 369 D HN 0.459 nan 8.370 nan 0.000 0.510 370 L N 0.736 121.830 121.223 -0.215 0.000 2.439 370 L HA 0.176 4.526 4.340 0.018 0.000 0.261 370 L C 1.288 178.052 176.870 -0.177 0.000 1.153 370 L CA -0.641 54.072 54.840 -0.211 0.000 0.808 370 L CB 0.668 42.582 42.059 -0.241 0.000 1.126 370 L HN -0.072 nan 8.230 nan 0.000 0.460 371 T N -1.331 113.143 114.554 -0.133 0.000 2.802 371 T HA 0.074 4.435 4.350 0.018 0.000 0.305 371 T C 0.956 175.626 174.700 -0.050 0.000 1.053 371 T CA -0.595 61.456 62.100 -0.082 0.000 1.058 371 T CB 0.822 69.650 68.868 -0.066 0.000 0.988 371 T HN 0.496 nan 8.240 nan 0.000 0.539 372 L N 0.740 121.956 121.223 -0.011 0.000 2.042 372 L HA -0.133 4.218 4.340 0.018 0.000 0.210 372 L C 2.628 179.535 176.870 0.061 0.000 1.076 372 L CA 2.138 56.988 54.840 0.016 0.000 0.749 372 L CB -1.237 40.841 42.059 0.031 0.000 0.893 372 L HN 0.982 nan 8.230 nan 0.000 0.432 373 H N -0.685 118.378 119.070 -0.012 0.000 2.319 373 H HA -0.176 4.390 4.556 0.017 0.000 0.299 373 H C 1.606 176.982 175.328 0.081 0.000 1.092 373 H CA 2.123 58.185 56.048 0.023 0.000 1.302 373 H CB -0.099 29.654 29.762 -0.014 0.000 1.373 373 H HN 0.397 nan 8.280 nan 0.000 0.497 374 D N 0.608 121.138 120.400 0.217 0.000 2.117 374 D HA -0.121 4.529 4.640 0.018 0.000 0.198 374 D C 2.497 178.892 176.300 0.159 0.000 0.982 374 D CA 0.870 55.035 54.000 0.275 0.000 0.828 374 D CB -0.221 40.649 40.800 0.117 0.000 0.967 374 D HN 0.565 nan 8.370 nan 0.000 0.464 375 Q N 0.157 119.918 119.800 -0.064 0.000 2.084 375 Q HA -0.102 4.248 4.340 0.018 0.000 0.202 375 Q C 2.381 178.471 176.000 0.151 0.000 0.978 375 Q CA 0.862 56.563 55.803 -0.169 0.000 0.844 375 Q CB -0.018 28.591 28.738 -0.214 0.000 0.898 375 Q HN 0.143 nan 8.270 nan 0.000 0.426 376 V N 0.273 120.242 119.914 0.092 0.000 2.295 376 V HA -0.296 3.834 4.120 0.018 0.000 0.246 376 V C 2.153 178.300 176.094 0.088 0.000 1.049 376 V CA 2.317 64.670 62.300 0.088 0.000 1.024 376 V CB -0.633 31.206 31.823 0.027 0.000 0.648 376 V HN 0.438 nan 8.190 nan 0.000 0.447 377 H N -0.031 119.014 119.070 -0.042 0.000 2.319 377 H HA -0.155 4.409 4.556 0.014 0.000 0.299 377 H C 2.050 177.382 175.328 0.007 0.000 1.092 377 H CA 2.142 58.167 56.048 -0.038 0.000 1.302 377 H CB -0.292 29.459 29.762 -0.017 0.000 1.373 377 H HN 0.322 nan 8.280 nan 0.000 0.497 378 L N -0.437 120.782 121.223 -0.006 0.000 2.046 378 L HA -0.185 4.166 4.340 0.018 0.000 0.208 378 L C 2.614 179.524 176.870 0.067 0.000 1.077 378 L CA 1.189 56.012 54.840 -0.029 0.000 0.747 378 L CB -0.439 41.732 42.059 0.188 0.000 0.896 378 L HN 0.313 nan 8.230 nan 0.000 0.432 379 L N -0.635 120.702 121.223 0.189 0.000 2.056 379 L HA -0.185 4.165 4.340 0.018 0.000 0.207 379 L C 2.535 179.554 176.870 0.249 0.000 1.078 379 L CA 1.185 56.157 54.840 0.221 0.000 0.749 379 L CB -0.387 41.811 42.059 0.232 0.000 0.901 379 L HN 0.265 nan 8.230 nan 0.000 0.433 380 E N -1.048 119.251 120.200 0.164 0.000 2.153 380 E HA -0.270 4.090 4.350 0.018 0.000 0.194 380 E C 2.266 179.068 176.600 0.337 0.000 0.988 380 E CA 1.448 57.991 56.400 0.238 0.000 0.811 380 E CB -0.175 29.573 29.700 0.080 0.000 0.746 380 E HN 0.552 nan 8.360 nan 0.000 0.466 381 C N 0.005 119.328 119.300 0.038 0.000 2.475 381 C HA 0.181 4.652 4.460 0.018 0.000 0.279 381 C C 2.511 177.567 174.990 0.109 0.000 1.322 381 C CA 0.954 59.961 59.018 -0.018 0.000 1.734 381 C CB -0.493 27.060 27.740 -0.312 0.000 2.005 381 C HN 0.412 nan 8.230 nan 0.000 0.495 382 A N 0.635 123.504 122.820 0.081 0.000 2.348 382 A HA 0.168 4.498 4.320 0.018 0.000 0.224 382 A C 1.889 179.494 177.584 0.035 0.000 1.227 382 A CA 0.403 52.460 52.037 0.033 0.000 0.885 382 A CB -0.854 18.173 19.000 0.045 0.000 0.933 382 A HN 0.917 nan 8.150 nan 0.000 0.506 383 W N -0.438 120.898 121.300 0.061 0.000 2.321 383 W HA -0.247 4.423 4.660 0.017 0.000 0.306 383 W C 1.113 177.639 176.519 0.012 0.000 1.217 383 W CA 1.430 58.801 57.345 0.043 0.000 1.257 383 W CB -1.013 28.480 29.460 0.056 0.000 1.145 383 W HN 0.303 nan 8.180 nan 0.000 0.509 384 L N 1.827 122.411 121.223 -1.065 0.000 2.109 384 L HA -0.046 4.304 4.340 0.018 0.000 0.207 384 L C 2.595 179.238 176.870 -0.378 0.000 1.086 384 L CA 1.955 56.239 54.840 -0.927 0.000 0.760 384 L CB -0.976 40.286 42.059 -1.330 0.000 0.910 384 L HN -0.009 nan 8.230 nan 0.000 0.437 385 E N -0.406 119.615 120.200 -0.298 0.000 2.085 385 E HA -0.242 4.118 4.350 0.018 0.000 0.194 385 E C 2.219 178.776 176.600 -0.071 0.000 0.994 385 E CA 1.748 58.064 56.400 -0.140 0.000 0.801 385 E CB -0.203 29.442 29.700 -0.090 0.000 0.743 385 E HN 0.541 nan 8.360 nan 0.000 0.453 386 I N 0.858 121.395 120.570 -0.055 0.000 2.315 386 I HA -0.255 3.925 4.170 0.018 0.000 0.248 386 I C 2.273 178.359 176.117 -0.053 0.000 1.117 386 I CA 0.830 62.094 61.300 -0.059 0.000 1.404 386 I CB -0.109 37.855 38.000 -0.060 0.000 1.071 386 I HN 0.099 nan 8.210 nan 0.000 0.419 387 L N -0.418 120.799 121.223 -0.010 0.000 2.056 387 L HA -0.196 4.154 4.340 0.018 0.000 0.207 387 L C 2.606 179.470 176.870 -0.009 0.000 1.078 387 L CA 1.391 56.243 54.840 0.021 0.000 0.749 387 L CB -0.372 41.749 42.059 0.103 0.000 0.901 387 L HN 0.272 nan 8.230 nan 0.000 0.433 388 M N -0.677 118.899 119.600 -0.039 0.000 2.099 388 M HA -0.236 4.254 4.480 0.018 0.000 0.262 388 M C 2.365 178.652 176.300 -0.022 0.000 1.067 388 M CA 1.783 57.048 55.300 -0.058 0.000 1.124 388 M CB -0.250 32.303 32.600 -0.079 0.000 1.353 388 M HN 0.211 nan 8.290 nan 0.000 0.410 389 I N 0.092 120.694 120.570 0.054 0.000 2.394 389 I HA -0.173 4.007 4.170 0.018 0.000 0.251 389 I C 2.131 178.432 176.117 0.308 0.000 1.136 389 I CA 1.322 62.744 61.300 0.203 0.000 1.425 389 I CB -0.272 37.895 38.000 0.279 0.000 1.079 389 I HN 0.283 nan 8.210 nan 0.000 0.425 390 G N 0.887 109.814 108.800 0.211 0.000 2.402 390 G HA2 -0.266 3.705 3.960 0.018 0.000 0.216 390 G HA3 -0.266 3.705 3.960 0.018 0.000 0.216 390 G C 1.531 176.456 174.900 0.042 0.000 1.162 390 G CA 0.758 45.982 45.100 0.207 0.000 0.777 390 G HN 0.396 nan 8.290 nan 0.000 0.539 391 L N 0.979 122.165 121.223 -0.062 0.000 2.017 391 L HA -0.012 4.339 4.340 0.018 0.000 0.208 391 L C 2.839 179.567 176.870 -0.237 0.000 1.073 391 L CA 1.591 56.293 54.840 -0.229 0.000 0.745 391 L CB -0.703 41.143 42.059 -0.355 0.000 0.894 391 L HN 0.061 nan 8.230 nan 0.000 0.432 392 V N -0.412 119.402 119.914 -0.167 0.000 2.392 392 V HA -0.333 3.798 4.120 0.018 0.000 0.249 392 V C 2.228 178.295 176.094 -0.045 0.000 1.059 392 V CA 2.273 64.463 62.300 -0.184 0.000 1.051 392 V CB -1.016 30.642 31.823 -0.275 0.000 0.658 392 V HN 0.783 nan 8.190 nan 0.000 0.455 393 W N 2.412 123.614 121.300 -0.164 0.000 2.354 393 W HA -0.227 4.443 4.660 0.017 0.000 0.315 393 W C 2.554 178.903 176.519 -0.283 0.000 1.206 393 W CA 1.959 59.123 57.345 -0.301 0.000 1.290 393 W CB -0.131 28.726 29.460 -1.006 0.000 1.152 393 W HN 0.281 nan 8.180 nan 0.000 0.489 394 R N 0.176 120.420 120.500 -0.428 0.000 2.307 394 R HA 0.051 4.401 4.340 0.018 0.000 0.199 394 R C 1.724 177.824 176.300 -0.333 0.000 1.000 394 R CA 1.268 57.075 56.100 -0.489 0.000 1.023 394 R CB -0.652 29.477 30.300 -0.285 0.000 0.908 394 R HN -0.082 nan 8.270 nan 0.000 0.473 395 S N 0.867 116.393 115.700 -0.291 0.000 2.558 395 S HA 0.132 4.612 4.470 0.018 0.000 0.217 395 S C 1.604 176.113 174.600 -0.152 0.000 0.975 395 S CA 0.147 58.225 58.200 -0.203 0.000 0.912 395 S CB 0.025 63.063 63.200 -0.270 0.000 0.776 395 S HN 0.243 nan 8.310 nan 0.000 0.526 396 M N 1.213 120.665 119.600 -0.247 0.000 2.149 396 M HA -0.107 4.384 4.480 0.018 0.000 0.261 396 M C 1.668 177.829 176.300 -0.231 0.000 1.064 396 M CA 1.351 56.513 55.300 -0.230 0.000 1.102 396 M CB -0.188 32.210 32.600 -0.337 0.000 1.369 396 M HN 0.246 nan 8.290 nan 0.000 0.408 397 E N -0.957 119.074 120.200 -0.282 0.000 2.511 397 E HA -0.076 4.284 4.350 0.018 0.000 0.196 397 E C -0.312 175.923 176.600 -0.609 0.000 1.066 397 E CA 0.602 56.758 56.400 -0.407 0.000 0.871 397 E CB 0.015 29.436 29.700 -0.465 0.000 0.863 397 E HN 0.610 nan 8.360 nan 0.000 0.520 398 H N -0.177 118.794 119.070 -0.166 0.000 2.336 398 H HA 0.237 4.803 4.556 0.017 0.000 0.230 398 H C -2.554 172.704 175.328 -0.117 0.000 1.426 398 H CA -2.158 53.813 56.048 -0.129 0.000 1.359 398 H CB 0.344 30.028 29.762 -0.131 0.000 1.555 398 H HN -0.035 nan 8.280 nan 0.000 0.512 399 P HA -0.001 nan 4.420 nan 0.000 0.261 399 P C 1.237 178.521 177.300 -0.027 0.000 1.173 399 P CA 1.449 64.519 63.100 -0.050 0.000 0.760 399 P CB 0.705 32.371 31.700 -0.057 0.000 0.783 400 G N 1.787 110.565 108.800 -0.035 0.000 2.179 400 G HA2 -0.260 3.711 3.960 0.018 0.000 0.260 400 G HA3 -0.260 3.711 3.960 0.018 0.000 0.260 400 G C 0.024 174.914 174.900 -0.017 0.000 0.977 400 G CA 0.143 45.230 45.100 -0.020 0.000 0.641 400 G HN 0.567 nan 8.290 nan 0.000 0.533 401 K N -0.672 119.708 120.400 -0.033 0.000 2.395 401 K HA 0.769 5.099 4.320 0.018 0.000 0.247 401 K C -0.601 175.906 176.600 -0.155 0.000 0.973 401 K CA -0.953 55.302 56.287 -0.053 0.000 0.828 401 K CB 2.052 34.546 32.500 -0.010 0.000 1.272 401 K HN 0.071 nan 8.250 nan 0.000 0.439 402 L N 2.790 123.873 121.223 -0.233 0.000 2.316 402 L HA 0.395 4.746 4.340 0.018 0.000 0.280 402 L C -0.573 176.051 176.870 -0.411 0.000 1.006 402 L CA -0.712 53.858 54.840 -0.449 0.000 0.836 402 L CB 1.268 42.878 42.059 -0.747 0.000 1.221 402 L HN 0.422 nan 8.230 nan 0.000 0.418 403 L N 3.260 124.223 121.223 -0.434 0.000 2.387 403 L HA 0.200 4.551 4.340 0.018 0.000 0.267 403 L C 0.650 177.316 176.870 -0.340 0.000 1.197 403 L CA 0.065 54.684 54.840 -0.367 0.000 1.070 403 L CB -0.093 41.702 42.059 -0.441 0.000 1.349 403 L HN 0.488 nan 8.230 nan 0.000 0.422 404 F N 2.706 122.536 119.950 -0.200 0.000 2.171 404 F HA 0.009 4.545 4.527 0.016 0.000 0.300 404 F C 1.466 177.171 175.800 -0.159 0.000 1.090 404 F CA 1.151 59.056 58.000 -0.159 0.000 1.293 404 F CB -0.107 38.815 39.000 -0.129 0.000 1.013 404 F HN 0.529 nan 8.300 nan 0.000 0.486 405 A N -1.839 120.978 122.820 -0.005 0.000 2.612 405 A HA 0.510 4.841 4.320 0.018 0.000 0.293 405 A C -2.117 175.348 177.584 -0.199 0.000 1.075 405 A CA -1.079 50.872 52.037 -0.143 0.000 0.680 405 A CB 0.396 19.337 19.000 -0.097 0.000 1.279 405 A HN -0.162 nan 8.150 nan 0.000 0.411 406 P HA -0.125 nan 4.420 nan 0.000 0.219 406 P C 0.609 177.874 177.300 -0.058 0.000 1.146 406 P CA 1.807 64.761 63.100 -0.243 0.000 0.808 406 P CB 0.052 31.543 31.700 -0.350 0.000 0.779 407 N N -1.190 117.524 118.700 0.025 0.000 2.238 407 N HA 0.114 4.865 4.740 0.018 0.000 0.222 407 N C -0.171 175.413 175.510 0.123 0.000 1.133 407 N CA -0.106 53.029 53.050 0.143 0.000 0.854 407 N CB -0.178 38.477 38.487 0.281 0.000 1.041 407 N HN 0.065 nan 8.380 nan 0.000 0.510 408 L N 0.722 121.986 121.223 0.069 0.000 2.475 408 L HA 0.446 4.796 4.340 0.018 0.000 0.253 408 L C -1.672 175.260 176.870 0.103 0.000 1.483 408 L CA -0.694 54.208 54.840 0.104 0.000 0.869 408 L CB 0.922 43.022 42.059 0.068 0.000 1.086 408 L HN 0.048 nan 8.230 nan 0.000 0.514 409 L N 3.118 124.382 121.223 0.069 0.000 2.265 409 L HA 0.638 4.989 4.340 0.018 0.000 0.289 409 L C -1.131 175.802 176.870 0.104 0.000 1.033 409 L CA -0.013 54.833 54.840 0.009 0.000 0.814 409 L CB 0.953 42.953 42.059 -0.098 0.000 1.203 409 L HN 0.366 nan 8.230 nan 0.000 0.423 410 L N 3.678 124.991 121.223 0.150 0.000 2.333 410 L HA 0.633 4.984 4.340 0.018 0.000 0.269 410 L C -0.664 176.298 176.870 0.153 0.000 1.010 410 L CA -0.990 53.981 54.840 0.218 0.000 0.818 410 L CB 1.981 44.260 42.059 0.366 0.000 1.306 410 L HN 0.623 nan 8.230 nan 0.000 0.430 411 D N -0.956 119.565 120.400 0.202 0.000 2.392 411 D HA 0.264 4.915 4.640 0.018 0.000 0.246 411 D C 0.789 177.263 176.300 0.291 0.000 1.013 411 D CA -0.988 53.112 54.000 0.165 0.000 0.993 411 D CB 0.947 41.813 40.800 0.110 0.000 1.219 411 D HN 0.510 nan 8.370 nan 0.000 0.538 412 R N 0.494 121.138 120.500 0.241 0.000 2.139 412 R HA -0.228 4.123 4.340 0.018 0.000 0.243 412 R C 0.736 177.137 176.300 0.168 0.000 1.145 412 R CA 1.300 57.568 56.100 0.280 0.000 0.976 412 R CB -0.467 29.930 30.300 0.160 0.000 0.866 412 R HN 0.351 nan 8.270 nan 0.000 0.449 413 N N 0.967 119.740 118.700 0.122 0.000 2.166 413 N HA -0.152 4.598 4.740 0.018 0.000 0.186 413 N C 1.580 177.128 175.510 0.063 0.000 1.019 413 N CA 1.547 54.639 53.050 0.070 0.000 0.856 413 N CB -0.176 38.346 38.487 0.058 0.000 0.993 413 N HN 0.493 nan 8.380 nan 0.000 0.426 414 Q N -0.674 119.201 119.800 0.125 0.000 2.369 414 Q HA 0.053 4.404 4.340 0.018 0.000 0.206 414 Q C 1.868 177.871 176.000 0.006 0.000 0.963 414 Q CA 0.899 56.782 55.803 0.133 0.000 0.894 414 Q CB -0.062 28.827 28.738 0.252 0.000 0.965 414 Q HN 0.370 nan 8.270 nan 0.000 0.475 415 G N 1.310 110.027 108.800 -0.139 0.000 2.448 415 G HA2 -0.194 3.777 3.960 0.018 0.000 0.218 415 G HA3 -0.194 3.777 3.960 0.018 0.000 0.218 415 G C 1.288 175.930 174.900 -0.430 0.000 1.135 415 G CA 0.173 44.784 45.100 -0.816 0.000 0.784 415 G HN 0.161 nan 8.290 nan 0.000 0.543 416 K N -0.038 120.248 120.400 -0.190 0.000 2.280 416 K HA -0.049 4.281 4.320 0.018 0.000 0.202 416 K C 2.242 178.791 176.600 -0.084 0.000 1.047 416 K CA 0.635 56.856 56.287 -0.110 0.000 0.942 416 K CB -0.336 32.135 32.500 -0.048 0.000 0.739 416 K HN 0.314 nan 8.250 nan 0.000 0.457 417 C N 1.052 120.306 119.300 -0.076 0.000 2.422 417 C HA -0.014 4.457 4.460 0.018 0.000 0.286 417 C C 1.217 176.180 174.990 -0.045 0.000 1.412 417 C CA 0.130 59.129 59.018 -0.032 0.000 1.786 417 C CB -0.527 27.226 27.740 0.021 0.000 1.835 417 C HN 0.033 nan 8.230 nan 0.000 0.533 418 V N 1.547 121.408 119.914 -0.089 0.000 2.487 418 V HA 0.210 4.341 4.120 0.018 0.000 0.298 418 V C -0.058 176.023 176.094 -0.021 0.000 1.028 418 V CA -0.662 61.608 62.300 -0.050 0.000 0.860 418 V CB 1.616 33.404 31.823 -0.058 0.000 0.991 418 V HN 0.462 nan 8.190 nan 0.000 0.427 419 E N 3.894 124.101 120.200 0.012 0.000 2.417 419 E HA 0.392 4.753 4.350 0.018 0.000 0.261 419 E C 1.061 177.743 176.600 0.136 0.000 1.000 419 E CA 0.470 56.887 56.400 0.029 0.000 0.919 419 E CB 0.419 30.120 29.700 0.001 0.000 0.955 419 E HN 1.079 nan 8.360 nan 0.000 0.455 420 G N 3.451 112.312 108.800 0.101 0.000 2.225 420 G HA2 -0.392 3.578 3.960 0.018 0.000 0.254 420 G HA3 -0.392 3.578 3.960 0.018 0.000 0.254 420 G C 0.669 175.576 174.900 0.012 0.000 0.988 420 G CA 0.466 45.667 45.100 0.169 0.000 0.625 420 G HN 0.579 nan 8.290 nan 0.000 0.527 421 M N 0.826 120.360 119.600 -0.111 0.000 2.254 421 M HA 0.337 4.828 4.480 0.018 0.000 0.265 421 M C 2.364 178.436 176.300 -0.381 0.000 1.066 421 M CA 2.162 57.217 55.300 -0.408 0.000 1.123 421 M CB -0.478 31.839 32.600 -0.471 0.000 1.388 421 M HN 0.477 nan 8.290 nan 0.000 0.425 422 V N 1.203 120.952 119.914 -0.274 0.000 2.392 422 V HA -0.254 3.877 4.120 0.018 0.000 0.249 422 V C 2.118 178.200 176.094 -0.020 0.000 1.059 422 V CA 2.292 64.491 62.300 -0.167 0.000 1.051 422 V CB -0.597 31.172 31.823 -0.090 0.000 0.658 422 V HN 0.603 nan 8.190 nan 0.000 0.455 423 E N -0.033 120.154 120.200 -0.021 0.000 2.110 423 E HA -0.217 4.144 4.350 0.018 0.000 0.193 423 E C 2.112 178.742 176.600 0.049 0.000 0.988 423 E CA 1.791 58.205 56.400 0.024 0.000 0.804 423 E CB -0.521 29.194 29.700 0.026 0.000 0.745 423 E HN 0.650 nan 8.360 nan 0.000 0.458 424 I N 0.264 120.850 120.570 0.027 0.000 2.286 424 I HA -0.199 3.982 4.170 0.018 0.000 0.245 424 I C 2.216 178.457 176.117 0.206 0.000 1.104 424 I CA 0.736 62.080 61.300 0.073 0.000 1.397 424 I CB -0.239 37.762 38.000 0.002 0.000 1.072 424 I HN -0.120 nan 8.210 nan 0.000 0.417 425 F N 1.355 121.289 119.950 -0.027 0.000 2.126 425 F HA -0.247 4.290 4.527 0.016 0.000 0.299 425 F C 2.321 178.108 175.800 -0.022 0.000 1.096 425 F CA 1.340 59.339 58.000 -0.001 0.000 1.255 425 F CB -0.837 38.178 39.000 0.024 0.000 0.997 425 F HN 0.130 nan 8.300 nan 0.000 0.479 426 D N -0.476 120.032 120.400 0.181 0.000 2.144 426 D HA -0.184 4.466 4.640 0.018 0.000 0.199 426 D C 2.458 178.774 176.300 0.028 0.000 0.984 426 D CA 1.166 55.214 54.000 0.080 0.000 0.834 426 D CB -0.317 40.520 40.800 0.062 0.000 0.955 426 D HN 0.256 nan 8.370 nan 0.000 0.465 427 M N -0.173 119.450 119.600 0.038 0.000 2.132 427 M HA -0.091 4.399 4.480 0.018 0.000 0.263 427 M C 2.264 178.535 176.300 -0.048 0.000 1.065 427 M CA 0.891 56.198 55.300 0.011 0.000 1.122 427 M CB -0.094 32.542 32.600 0.060 0.000 1.365 427 M HN -0.006 nan 8.290 nan 0.000 0.411 428 L N -0.120 121.069 121.223 -0.057 0.000 2.056 428 L HA -0.203 4.147 4.340 0.018 0.000 0.207 428 L C 2.308 179.066 176.870 -0.187 0.000 1.078 428 L CA 1.074 55.825 54.840 -0.147 0.000 0.749 428 L CB -0.561 41.385 42.059 -0.188 0.000 0.901 428 L HN 0.305 nan 8.230 nan 0.000 0.433 429 L N -0.526 120.614 121.223 -0.140 0.000 2.083 429 L HA -0.195 4.155 4.340 0.018 0.000 0.209 429 L C 2.847 179.641 176.870 -0.126 0.000 1.083 429 L CA 1.146 55.907 54.840 -0.132 0.000 0.752 429 L CB -0.695 41.322 42.059 -0.071 0.000 0.899 429 L HN 0.242 nan 8.230 nan 0.000 0.433 430 A N -0.468 122.286 122.820 -0.110 0.000 1.933 430 A HA -0.182 4.148 4.320 0.018 0.000 0.218 430 A C 2.352 179.831 177.584 -0.175 0.000 1.175 430 A CA 2.239 54.205 52.037 -0.118 0.000 0.628 430 A CB -0.847 18.091 19.000 -0.102 0.000 0.814 430 A HN 0.398 nan 8.150 nan 0.000 0.444 431 T N -0.664 113.750 114.554 -0.232 0.000 2.821 431 T HA -0.107 4.253 4.350 0.018 0.000 0.267 431 T C 2.220 176.632 174.700 -0.479 0.000 1.046 431 T CA 1.575 63.456 62.100 -0.366 0.000 1.139 431 T CB -0.289 68.335 68.868 -0.407 0.000 0.871 431 T HN 0.512 nan 8.240 nan 0.000 0.454 432 S N 0.653 116.138 115.700 -0.358 0.000 2.383 432 S HA -0.090 4.390 4.470 0.018 0.000 0.227 432 S C 2.368 176.895 174.600 -0.123 0.000 1.026 432 S CA 1.342 59.380 58.200 -0.270 0.000 0.981 432 S CB -0.480 62.591 63.200 -0.214 0.000 0.818 432 S HN 0.366 nan 8.310 nan 0.000 0.472 433 S N 0.725 116.356 115.700 -0.115 0.000 2.383 433 S HA -0.026 4.455 4.470 0.018 0.000 0.227 433 S C 1.935 176.527 174.600 -0.014 0.000 1.026 433 S CA 1.276 59.441 58.200 -0.058 0.000 0.981 433 S CB -0.362 62.799 63.200 -0.064 0.000 0.818 433 S HN 0.546 nan 8.310 nan 0.000 0.472 434 R N 0.847 121.329 120.500 -0.031 0.000 2.081 434 R HA 0.008 4.359 4.340 0.018 0.000 0.235 434 R C 1.718 178.146 176.300 0.212 0.000 1.131 434 R CA 1.588 57.715 56.100 0.044 0.000 0.960 434 R CB -0.981 29.315 30.300 -0.006 0.000 0.856 434 R HN 0.313 nan 8.270 nan 0.000 0.436 435 F N 0.731 120.682 119.950 0.001 0.000 2.102 435 F HA -0.042 4.496 4.527 0.018 0.000 0.298 435 F C 2.435 178.249 175.800 0.023 0.000 1.105 435 F CA 1.534 59.559 58.000 0.041 0.000 1.239 435 F CB -0.945 38.099 39.000 0.072 0.000 0.991 435 F HN 0.108 nan 8.300 nan 0.000 0.474 436 R N 0.132 120.744 120.500 0.187 0.000 2.073 436 R HA -0.215 4.135 4.340 0.018 0.000 0.234 436 R C 2.377 178.706 176.300 0.049 0.000 1.134 436 R CA 1.716 57.855 56.100 0.066 0.000 0.952 436 R CB -0.459 29.843 30.300 0.003 0.000 0.850 436 R HN 0.285 nan 8.270 nan 0.000 0.433 437 M N -0.346 119.285 119.600 0.051 0.000 2.202 437 M HA -0.200 4.291 4.480 0.018 0.000 0.262 437 M C 1.620 177.945 176.300 0.041 0.000 1.063 437 M CA 1.723 57.044 55.300 0.034 0.000 1.097 437 M CB 0.091 32.708 32.600 0.027 0.000 1.382 437 M HN 0.258 nan 8.290 nan 0.000 0.413 438 M N -0.375 119.266 119.600 0.069 0.000 2.541 438 M HA 0.005 4.495 4.480 0.018 0.000 0.252 438 M C 0.390 176.713 176.300 0.038 0.000 1.125 438 M CA 0.231 55.563 55.300 0.054 0.000 1.091 438 M CB -0.037 32.606 32.600 0.072 0.000 1.420 438 M HN 0.420 nan 8.290 nan 0.000 0.486 439 N N 1.690 120.418 118.700 0.046 0.000 2.756 439 N HA -0.162 4.589 4.740 0.018 0.000 0.248 439 N C -0.840 174.699 175.510 0.048 0.000 1.062 439 N CA 0.129 53.202 53.050 0.037 0.000 0.696 439 N CB -1.375 37.124 38.487 0.020 0.000 0.946 439 N HN 0.268 nan 8.380 nan 0.000 0.548 440 L N 0.800 122.057 121.223 0.058 0.000 2.559 440 L HA 0.103 4.453 4.340 0.018 0.000 0.274 440 L C 0.589 177.557 176.870 0.164 0.000 1.205 440 L CA 0.789 55.644 54.840 0.025 0.000 0.907 440 L CB 0.480 42.452 42.059 -0.145 0.000 1.153 440 L HN 0.188 nan 8.230 nan 0.000 0.490 441 Q N 3.451 123.296 119.800 0.075 0.000 2.221 441 Q HA 0.286 4.636 4.340 0.018 0.000 0.242 441 Q C 1.054 177.056 176.000 0.003 0.000 0.940 441 Q CA 0.371 56.245 55.803 0.118 0.000 0.896 441 Q CB 1.200 29.966 28.738 0.047 0.000 1.226 441 Q HN 0.874 nan 8.270 nan 0.000 0.463 442 G N 1.236 110.085 108.800 0.082 0.000 2.422 442 G HA2 -0.272 3.699 3.960 0.018 0.000 0.218 442 G HA3 -0.272 3.699 3.960 0.018 0.000 0.218 442 G C 0.942 175.760 174.900 -0.136 0.000 1.146 442 G CA 0.783 45.789 45.100 -0.157 0.000 0.769 442 G HN 0.568 nan 8.290 nan 0.000 0.547 443 E N 0.460 120.629 120.200 -0.052 0.000 2.150 443 E HA -0.010 4.351 4.350 0.018 0.000 0.193 443 E C 2.358 178.901 176.600 -0.095 0.000 0.985 443 E CA 1.010 57.378 56.400 -0.053 0.000 0.814 443 E CB -0.063 29.631 29.700 -0.010 0.000 0.752 443 E HN 0.574 nan 8.360 nan 0.000 0.466 444 E N -0.246 119.891 120.200 -0.106 0.000 2.072 444 E HA -0.130 4.231 4.350 0.018 0.000 0.190 444 E C 1.709 178.196 176.600 -0.188 0.000 0.982 444 E CA 0.628 56.955 56.400 -0.122 0.000 0.803 444 E CB -0.150 29.485 29.700 -0.108 0.000 0.755 444 E HN 0.234 nan 8.360 nan 0.000 0.453 445 F N 1.879 121.556 119.950 -0.455 0.000 2.095 445 F HA -0.230 4.307 4.527 0.017 0.000 0.298 445 F C 2.159 177.729 175.800 -0.384 0.000 1.104 445 F CA 1.579 59.229 58.000 -0.582 0.000 1.232 445 F CB -0.582 37.688 39.000 -1.216 0.000 0.987 445 F HN -0.084 nan 8.300 nan 0.000 0.475 446 V N -1.466 118.057 119.914 -0.651 0.000 2.490 446 V HA -0.257 3.873 4.120 0.018 0.000 0.250 446 V C 2.392 178.291 176.094 -0.325 0.000 1.061 446 V CA 1.754 63.710 62.300 -0.573 0.000 1.064 446 V CB -1.984 29.693 31.823 -0.244 0.000 0.670 446 V HN 0.539 nan 8.190 nan 0.000 0.461 447 C N 0.102 119.263 119.300 -0.230 0.000 2.453 447 C HA 0.044 4.515 4.460 0.018 0.000 0.277 447 C C 2.772 177.681 174.990 -0.135 0.000 1.262 447 C CA 1.130 60.066 59.018 -0.136 0.000 1.718 447 C CB -1.147 26.537 27.740 -0.093 0.000 2.031 447 C HN 0.601 nan 8.230 nan 0.000 0.480 448 L N 0.787 121.905 121.223 -0.175 0.000 2.042 448 L HA -0.207 4.143 4.340 0.018 0.000 0.210 448 L C 2.646 179.445 176.870 -0.118 0.000 1.076 448 L CA 1.770 56.539 54.840 -0.118 0.000 0.749 448 L CB -0.686 41.315 42.059 -0.095 0.000 0.893 448 L HN 0.414 nan 8.230 nan 0.000 0.432 449 K N -0.315 119.925 120.400 -0.268 0.000 2.097 449 K HA -0.147 4.184 4.320 0.018 0.000 0.206 449 K C 2.190 178.831 176.600 0.068 0.000 1.049 449 K CA 1.582 57.747 56.287 -0.203 0.000 0.933 449 K CB 0.056 32.224 32.500 -0.552 0.000 0.717 449 K HN 0.091 nan 8.250 nan 0.000 0.442 450 S N 0.705 116.450 115.700 0.075 0.000 2.402 450 S HA -0.025 4.456 4.470 0.018 0.000 0.229 450 S C 1.764 176.380 174.600 0.025 0.000 1.021 450 S CA 0.918 59.168 58.200 0.083 0.000 0.974 450 S CB -0.151 63.038 63.200 -0.019 0.000 0.800 450 S HN 0.271 nan 8.310 nan 0.000 0.484 451 I N 1.143 121.713 120.570 0.000 0.000 2.226 451 I HA -0.185 3.996 4.170 0.018 0.000 0.245 451 I C 1.967 178.089 176.117 0.007 0.000 1.100 451 I CA 1.144 62.443 61.300 -0.002 0.000 1.374 451 I CB -0.310 37.685 38.000 -0.008 0.000 1.057 451 I HN 0.264 nan 8.210 nan 0.000 0.413 452 I N 0.121 120.704 120.570 0.022 0.000 2.163 452 I HA -0.321 3.859 4.170 0.018 0.000 0.243 452 I C 2.524 178.663 176.117 0.036 0.000 1.085 452 I CA 1.236 62.550 61.300 0.023 0.000 1.347 452 I CB -0.302 37.716 38.000 0.031 0.000 1.044 452 I HN 0.237 nan 8.210 nan 0.000 0.408 453 L N 0.747 122.026 121.223 0.093 0.000 2.012 453 L HA -0.211 4.140 4.340 0.018 0.000 0.210 453 L C 2.191 179.101 176.870 0.067 0.000 1.073 453 L CA 2.002 56.903 54.840 0.102 0.000 0.748 453 L CB -0.462 41.648 42.059 0.085 0.000 0.891 453 L HN 0.154 nan 8.230 nan 0.000 0.431 454 L N -0.921 120.326 121.223 0.040 0.000 2.270 454 L HA -0.034 4.316 4.340 0.018 0.000 0.210 454 L C 2.120 178.947 176.870 -0.071 0.000 1.104 454 L CA 1.019 55.871 54.840 0.020 0.000 0.804 454 L CB -0.514 41.557 42.059 0.020 0.000 0.937 454 L HN 0.411 nan 8.230 nan 0.000 0.450 455 N N -0.504 118.148 118.700 -0.080 0.000 2.349 455 N HA -0.100 4.650 4.740 0.018 0.000 0.180 455 N C 1.895 177.272 175.510 -0.221 0.000 1.024 455 N CA 1.069 54.028 53.050 -0.151 0.000 0.869 455 N CB 0.140 38.574 38.487 -0.088 0.000 1.022 455 N HN -0.046 nan 8.380 nan 0.000 0.433 456 S N -0.836 114.779 115.700 -0.142 0.000 2.378 456 S HA -0.160 4.320 4.470 0.018 0.000 0.229 456 S C 1.621 176.106 174.600 -0.191 0.000 1.052 456 S CA 1.640 59.760 58.200 -0.133 0.000 1.084 456 S CB -0.932 62.221 63.200 -0.079 0.000 0.950 456 S HN 0.643 nan 8.310 nan 0.000 0.440 457 G N -0.262 108.379 108.800 -0.264 0.000 3.233 457 G HA2 0.205 4.176 3.960 0.018 0.000 0.234 457 G HA3 0.205 4.176 3.960 0.018 0.000 0.234 457 G C 0.999 175.641 174.900 -0.429 0.000 1.137 457 G CA 0.010 44.919 45.100 -0.318 0.000 0.763 457 G HN 0.363 nan 8.290 nan 0.000 0.549 458 V N 0.029 119.625 119.914 -0.529 0.000 2.568 458 V HA -0.191 3.940 4.120 0.018 0.000 0.253 458 V C 2.084 178.008 176.094 -0.283 0.000 1.072 458 V CA 1.742 63.673 62.300 -0.615 0.000 1.084 458 V CB -0.371 31.127 31.823 -0.543 0.000 0.676 458 V HN 0.493 nan 8.190 nan 0.000 0.469 459 Y N -0.829 119.460 120.300 -0.018 0.000 2.396 459 Y HA 0.151 4.709 4.550 0.012 0.000 0.292 459 Y C 2.552 178.511 175.900 0.099 0.000 1.128 459 Y CA 1.051 59.199 58.100 0.080 0.000 1.194 459 Y CB -1.208 37.300 38.460 0.079 0.000 1.124 459 Y HN 0.139 nan 8.280 nan 0.000 0.543 460 T N 1.581 116.271 114.554 0.227 0.000 3.400 460 T HA -0.004 4.357 4.350 0.018 0.000 0.254 460 T C 0.501 175.294 174.700 0.155 0.000 1.153 460 T CA -0.076 62.144 62.100 0.201 0.000 1.012 460 T CB -1.233 67.747 68.868 0.186 0.000 0.994 460 T HN -0.105 nan 8.240 nan 0.000 0.555 471 E N 1.489 121.632 120.200 -0.095 0.000 2.150 471 E HA -0.126 4.234 4.350 0.018 0.000 0.193 471 E C 1.874 178.487 176.600 0.021 0.000 0.985 471 E CA 1.413 57.760 56.400 -0.088 0.000 0.814 471 E CB -0.061 29.458 29.700 -0.301 0.000 0.752 471 E HN 0.473 nan 8.360 nan 0.000 0.466 472 K N 0.611 121.011 120.400 0.000 0.000 2.155 472 K HA -0.106 4.224 4.320 0.018 0.000 0.203 472 K C 2.259 178.810 176.600 -0.082 0.000 1.052 472 K CA 1.428 57.715 56.287 0.000 0.000 0.948 472 K CB -0.291 32.249 32.500 0.067 0.000 0.728 472 K HN 0.432 nan 8.250 nan 0.000 0.448 473 D N 0.460 120.894 120.400 0.058 0.000 2.097 473 D HA -0.205 4.446 4.640 0.018 0.000 0.197 473 D C 1.810 178.182 176.300 0.120 0.000 0.984 473 D CA 1.177 55.253 54.000 0.126 0.000 0.826 473 D CB -0.723 40.140 40.800 0.105 0.000 0.973 473 D HN 0.365 nan 8.370 nan 0.000 0.460 474 H N 0.007 119.088 119.070 0.018 0.000 2.321 474 H HA -0.050 4.516 4.556 0.017 0.000 0.300 474 H C 2.412 177.757 175.328 0.029 0.000 1.087 474 H CA 1.413 57.471 56.048 0.017 0.000 1.319 474 H CB -0.153 29.603 29.762 -0.010 0.000 1.379 474 H HN 0.379 nan 8.280 nan 0.000 0.501 475 I N 0.269 120.792 120.570 -0.079 0.000 2.226 475 I HA -0.291 3.889 4.170 0.018 0.000 0.245 475 I C 2.383 178.461 176.117 -0.065 0.000 1.100 475 I CA 1.420 62.647 61.300 -0.122 0.000 1.374 475 I CB -0.466 37.527 38.000 -0.011 0.000 1.057 475 I HN 0.392 nan 8.210 nan 0.000 0.413 476 H N 0.066 119.142 119.070 0.010 0.000 2.421 476 H HA -0.093 4.473 4.556 0.016 0.000 0.298 476 H C 2.421 177.737 175.328 -0.020 0.000 1.087 476 H CA 0.845 56.904 56.048 0.018 0.000 1.330 476 H CB 0.141 29.943 29.762 0.068 0.000 1.388 476 H HN 0.238 nan 8.280 nan 0.000 0.526 477 R N 0.004 120.546 120.500 0.070 0.000 2.073 477 R HA -0.079 4.271 4.340 0.018 0.000 0.229 477 R C 2.340 178.610 176.300 -0.050 0.000 1.120 477 R CA 1.179 57.283 56.100 0.007 0.000 0.967 477 R CB -0.216 30.081 30.300 -0.005 0.000 0.862 477 R HN 0.133 nan 8.270 nan 0.000 0.436 478 V N 1.727 121.556 119.914 -0.143 0.000 2.407 478 V HA -0.209 3.921 4.120 0.018 0.000 0.248 478 V C 2.349 178.407 176.094 -0.061 0.000 1.055 478 V CA 1.524 63.741 62.300 -0.139 0.000 1.049 478 V CB -0.439 31.245 31.823 -0.231 0.000 0.662 478 V HN 0.285 nan 8.190 nan 0.000 0.455 479 L N -0.244 120.964 121.223 -0.026 0.000 2.083 479 L HA -0.202 4.148 4.340 0.018 0.000 0.209 479 L C 2.401 179.276 176.870 0.009 0.000 1.083 479 L CA 1.599 56.444 54.840 0.009 0.000 0.752 479 L CB -0.633 41.465 42.059 0.065 0.000 0.899 479 L HN 0.359 nan 8.230 nan 0.000 0.433 480 D N -0.251 120.157 120.400 0.014 0.000 2.117 480 D HA -0.178 4.472 4.640 0.018 0.000 0.198 480 D C 2.175 178.473 176.300 -0.003 0.000 0.982 480 D CA 0.913 54.917 54.000 0.008 0.000 0.828 480 D CB -0.038 40.769 40.800 0.011 0.000 0.967 480 D HN 0.100 nan 8.370 nan 0.000 0.464 481 K N 0.599 120.990 120.400 -0.015 0.000 2.103 481 K HA -0.086 4.244 4.320 0.018 0.000 0.207 481 K C 2.230 178.816 176.600 -0.024 0.000 1.048 481 K CA 0.531 56.804 56.287 -0.023 0.000 0.930 481 K CB -0.237 32.242 32.500 -0.034 0.000 0.716 481 K HN 0.228 nan 8.250 nan 0.000 0.444 482 I N 0.380 120.936 120.570 -0.023 0.000 2.315 482 I HA -0.229 3.952 4.170 0.018 0.000 0.248 482 I C 2.102 178.213 176.117 -0.010 0.000 1.117 482 I CA 1.087 62.373 61.300 -0.023 0.000 1.404 482 I CB -0.385 37.598 38.000 -0.027 0.000 1.071 482 I HN 0.105 nan 8.210 nan 0.000 0.419 483 T N 0.205 114.757 114.554 -0.002 0.000 2.708 483 T HA -0.179 4.181 4.350 0.018 0.000 0.266 483 T C 1.508 176.218 174.700 0.017 0.000 1.037 483 T CA 1.603 63.708 62.100 0.009 0.000 1.146 483 T CB -0.324 68.552 68.868 0.013 0.000 0.865 483 T HN 0.298 nan 8.240 nan 0.000 0.435 484 D N 0.986 121.393 120.400 0.012 0.000 2.149 484 D HA -0.078 4.573 4.640 0.018 0.000 0.198 484 D C 2.307 178.627 176.300 0.034 0.000 0.990 484 D CA 1.268 55.279 54.000 0.019 0.000 0.839 484 D CB -0.639 40.160 40.800 -0.001 0.000 0.948 484 D HN 0.352 nan 8.370 nan 0.000 0.460 485 T N 0.854 115.415 114.554 0.011 0.000 2.821 485 T HA -0.050 4.311 4.350 0.018 0.000 0.267 485 T C 2.231 176.970 174.700 0.065 0.000 1.046 485 T CA 0.437 62.550 62.100 0.022 0.000 1.139 485 T CB -0.189 68.670 68.868 -0.014 0.000 0.871 485 T HN 0.119 nan 8.240 nan 0.000 0.454 486 L N 0.372 121.615 121.223 0.033 0.000 2.027 486 L HA -0.048 4.303 4.340 0.018 0.000 0.206 486 L C 2.464 179.357 176.870 0.039 0.000 1.074 486 L CA 0.867 55.722 54.840 0.023 0.000 0.745 486 L CB -0.415 41.648 42.059 0.006 0.000 0.898 486 L HN 0.220 nan 8.230 nan 0.000 0.433 487 I N -0.571 120.029 120.570 0.051 0.000 2.286 487 I HA -0.317 3.864 4.170 0.018 0.000 0.248 487 I C 2.489 178.641 176.117 0.060 0.000 1.115 487 I CA 1.615 62.944 61.300 0.048 0.000 1.392 487 I CB -1.178 36.854 38.000 0.053 0.000 1.065 487 I HN 0.383 nan 8.210 nan 0.000 0.418 488 H N 1.213 120.279 119.070 -0.006 0.000 2.319 488 H HA -0.140 4.426 4.556 0.017 0.000 0.299 488 H C 2.268 177.591 175.328 -0.009 0.000 1.092 488 H CA 1.799 57.843 56.048 -0.006 0.000 1.302 488 H CB -0.188 29.570 29.762 -0.006 0.000 1.373 488 H HN 0.191 nan 8.280 nan 0.000 0.497 489 L N -0.527 120.723 121.223 0.045 0.000 2.042 489 L HA -0.220 4.131 4.340 0.018 0.000 0.210 489 L C 2.622 179.453 176.870 -0.064 0.000 1.076 489 L CA 1.633 56.461 54.840 -0.020 0.000 0.749 489 L CB -0.336 41.736 42.059 0.023 0.000 0.893 489 L HN 0.429 nan 8.230 nan 0.000 0.432 490 M N -1.137 118.437 119.600 -0.043 0.000 2.200 490 M HA -0.139 4.352 4.480 0.018 0.000 0.265 490 M C 2.503 178.762 176.300 -0.068 0.000 1.066 490 M CA 1.637 56.910 55.300 -0.046 0.000 1.127 490 M CB -0.436 32.148 32.600 -0.028 0.000 1.379 490 M HN 0.303 nan 8.290 nan 0.000 0.420 491 A N 0.437 123.205 122.820 -0.088 0.000 1.858 491 A HA -0.178 4.152 4.320 0.018 0.000 0.216 491 A C 2.164 179.672 177.584 -0.126 0.000 1.190 491 A CA 1.684 53.662 52.037 -0.098 0.000 0.617 491 A CB -0.635 18.307 19.000 -0.097 0.000 0.827 491 A HN 0.365 nan 8.150 nan 0.000 0.443 492 K N -0.528 119.749 120.400 -0.205 0.000 2.160 492 K HA -0.134 4.197 4.320 0.018 0.000 0.206 492 K C 1.915 178.455 176.600 -0.101 0.000 1.047 492 K CA 1.135 57.311 56.287 -0.185 0.000 0.930 492 K CB -0.259 32.086 32.500 -0.259 0.000 0.720 492 K HN 0.450 nan 8.250 nan 0.000 0.450 493 A N -0.236 122.535 122.820 -0.082 0.000 2.206 493 A HA 0.105 4.436 4.320 0.018 0.000 0.211 493 A C 1.253 178.811 177.584 -0.044 0.000 1.158 493 A CA 1.128 53.135 52.037 -0.051 0.000 0.761 493 A CB -0.174 18.803 19.000 -0.039 0.000 0.801 493 A HN 0.479 nan 8.150 nan 0.000 0.473 494 G N -2.132 106.638 108.800 -0.051 0.000 2.144 494 G HA2 -0.143 3.828 3.960 0.018 0.000 0.218 494 G HA3 -0.143 3.828 3.960 0.018 0.000 0.218 494 G C -0.151 174.724 174.900 -0.041 0.000 0.988 494 G CA 0.049 45.123 45.100 -0.042 0.000 0.659 494 G HN 0.312 nan 8.290 nan 0.000 0.522 495 L N 2.248 123.443 121.223 -0.046 0.000 2.397 495 L HA 0.560 4.910 4.340 0.018 0.000 0.271 495 L C 1.687 178.523 176.870 -0.056 0.000 1.148 495 L CA 0.629 55.440 54.840 -0.049 0.000 0.825 495 L CB 0.880 42.908 42.059 -0.052 0.000 1.117 495 L HN 0.437 nan 8.230 nan 0.000 0.456 496 T N -0.264 114.253 114.554 -0.061 0.000 2.748 496 T HA 0.172 4.532 4.350 0.018 0.000 0.304 496 T C 1.524 176.169 174.700 -0.092 0.000 1.041 496 T CA -0.487 61.574 62.100 -0.065 0.000 1.033 496 T CB 0.348 69.178 68.868 -0.063 0.000 0.995 496 T HN 0.450 nan 8.240 nan 0.000 0.536 497 L N 0.317 121.492 121.223 -0.080 0.000 2.042 497 L HA -0.162 4.189 4.340 0.018 0.000 0.210 497 L C 3.221 179.946 176.870 -0.242 0.000 1.076 497 L CA 1.864 56.651 54.840 -0.088 0.000 0.749 497 L CB -0.591 41.451 42.059 -0.027 0.000 0.893 497 L HN 0.858 nan 8.230 nan 0.000 0.432 498 Q N -0.198 119.428 119.800 -0.289 0.000 2.123 498 Q HA -0.228 4.123 4.340 0.018 0.000 0.199 498 Q C 2.149 177.810 176.000 -0.565 0.000 0.966 498 Q CA 1.331 56.784 55.803 -0.583 0.000 0.845 498 Q CB 0.069 28.677 28.738 -0.217 0.000 0.907 498 Q HN 0.562 nan 8.270 nan 0.000 0.439 499 Q N -0.185 119.454 119.800 -0.268 0.000 2.167 499 Q HA -0.181 4.170 4.340 0.018 0.000 0.202 499 Q C 2.064 177.973 176.000 -0.151 0.000 0.970 499 Q CA 1.243 56.948 55.803 -0.163 0.000 0.855 499 Q CB 0.104 28.786 28.738 -0.094 0.000 0.911 499 Q HN 0.481 nan 8.270 nan 0.000 0.438 500 Q N -0.274 119.423 119.800 -0.172 0.000 2.016 500 Q HA -0.190 4.161 4.340 0.018 0.000 0.200 500 Q C 2.109 178.092 176.000 -0.029 0.000 0.978 500 Q CA 1.669 57.419 55.803 -0.087 0.000 0.833 500 Q CB -0.211 28.491 28.738 -0.061 0.000 0.895 500 Q HN 0.709 nan 8.270 nan 0.000 0.427 501 H N -0.666 118.407 119.070 0.005 0.000 2.462 501 H HA 0.002 4.568 4.556 0.018 0.000 0.292 501 H C 1.655 176.989 175.328 0.010 0.000 1.049 501 H CA 0.691 56.744 56.048 0.008 0.000 1.334 501 H CB 0.023 29.790 29.762 0.008 0.000 1.404 501 H HN 0.293 nan 8.280 nan 0.000 0.544 502 Q N 0.830 120.719 119.800 0.148 0.000 2.079 502 Q HA -0.096 4.254 4.340 0.018 0.000 0.200 502 Q C 2.561 178.606 176.000 0.076 0.000 0.974 502 Q CA 1.102 56.993 55.803 0.147 0.000 0.840 502 Q CB 0.029 28.797 28.738 0.051 0.000 0.898 502 Q HN 0.438 nan 8.270 nan 0.000 0.430 503 R N 0.469 120.988 120.500 0.032 0.000 2.090 503 R HA -0.131 4.219 4.340 0.018 0.000 0.228 503 R C 2.257 178.579 176.300 0.037 0.000 1.110 503 R CA 0.721 56.836 56.100 0.025 0.000 0.973 503 R CB -0.168 30.133 30.300 0.001 0.000 0.869 503 R HN 0.199 nan 8.270 nan 0.000 0.440 504 L N 0.716 121.968 121.223 0.047 0.000 2.046 504 L HA -0.071 4.279 4.340 0.018 0.000 0.208 504 L C 2.185 179.088 176.870 0.055 0.000 1.077 504 L CA 2.172 57.040 54.840 0.047 0.000 0.747 504 L CB -0.588 41.506 42.059 0.059 0.000 0.896 504 L HN 0.227 nan 8.230 nan 0.000 0.432 505 A N -1.039 121.824 122.820 0.071 0.000 1.873 505 A HA -0.242 4.089 4.320 0.018 0.000 0.215 505 A C 2.197 179.822 177.584 0.069 0.000 1.186 505 A CA 1.735 53.811 52.037 0.066 0.000 0.616 505 A CB -0.619 18.424 19.000 0.072 0.000 0.823 505 A HN 0.639 nan 8.150 nan 0.000 0.442 506 Q N -0.342 119.500 119.800 0.071 0.000 2.061 506 Q HA -0.128 4.222 4.340 0.018 0.000 0.204 506 Q C 2.113 178.170 176.000 0.094 0.000 0.984 506 Q CA 1.578 57.428 55.803 0.079 0.000 0.846 506 Q CB -0.360 28.418 28.738 0.067 0.000 0.902 506 Q HN 0.667 nan 8.270 nan 0.000 0.421 507 L N 0.175 121.441 121.223 0.071 0.000 2.017 507 L HA -0.216 4.134 4.340 0.018 0.000 0.208 507 L C 2.307 179.232 176.870 0.092 0.000 1.073 507 L CA 1.099 55.979 54.840 0.068 0.000 0.745 507 L CB -0.450 41.618 42.059 0.015 0.000 0.894 507 L HN 0.307 nan 8.230 nan 0.000 0.432 508 L N -0.630 120.636 121.223 0.071 0.000 2.141 508 L HA -0.214 4.136 4.340 0.018 0.000 0.209 508 L C 2.492 179.413 176.870 0.084 0.000 1.094 508 L CA 0.889 55.770 54.840 0.068 0.000 0.763 508 L CB -0.392 41.696 42.059 0.049 0.000 0.908 508 L HN 0.307 nan 8.230 nan 0.000 0.437 509 L N -0.384 120.897 121.223 0.097 0.000 2.131 509 L HA -0.210 4.141 4.340 0.018 0.000 0.210 509 L C 2.414 179.391 176.870 0.178 0.000 1.092 509 L CA 1.165 56.068 54.840 0.105 0.000 0.759 509 L CB -0.284 41.844 42.059 0.115 0.000 0.903 509 L HN 0.236 nan 8.230 nan 0.000 0.435 510 I N -0.407 120.303 120.570 0.234 0.000 2.493 510 I HA -0.283 3.898 4.170 0.018 0.000 0.254 510 I C 2.252 178.514 176.117 0.242 0.000 1.160 510 I CA 0.916 62.407 61.300 0.318 0.000 1.445 510 I CB -0.080 38.130 38.000 0.350 0.000 1.086 510 I HN 0.222 nan 8.210 nan 0.000 0.433 511 L N -0.317 121.004 121.223 0.163 0.000 2.201 511 L HA -0.188 4.163 4.340 0.018 0.000 0.212 511 L C 2.656 179.564 176.870 0.063 0.000 1.105 511 L CA 1.386 56.291 54.840 0.109 0.000 0.775 511 L CB -0.661 41.443 42.059 0.075 0.000 0.913 511 L HN 0.341 nan 8.230 nan 0.000 0.440 512 S N -0.655 115.058 115.700 0.021 0.000 2.383 512 S HA -0.201 4.280 4.470 0.018 0.000 0.227 512 S C 1.802 176.341 174.600 -0.102 0.000 1.026 512 S CA 1.074 59.231 58.200 -0.071 0.000 0.981 512 S CB -0.215 62.888 63.200 -0.162 0.000 0.818 512 S HN 0.520 nan 8.310 nan 0.000 0.472 513 H N 0.492 119.586 119.070 0.040 0.000 2.395 513 H HA 0.224 4.792 4.556 0.020 0.000 0.299 513 H C 1.997 177.359 175.328 0.056 0.000 1.070 513 H CA 1.709 57.778 56.048 0.035 0.000 1.356 513 H CB -0.128 29.633 29.762 -0.001 0.000 1.401 513 H HN 0.359 nan 8.280 nan 0.000 0.524 514 I N 0.199 120.854 120.570 0.142 0.000 2.315 514 I HA -0.229 3.952 4.170 0.018 0.000 0.248 514 I C 2.529 178.667 176.117 0.036 0.000 1.117 514 I CA 0.956 62.299 61.300 0.071 0.000 1.404 514 I CB -0.046 37.995 38.000 0.069 0.000 1.071 514 I HN 0.121 nan 8.210 nan 0.000 0.419 515 R N 0.469 120.992 120.500 0.039 0.000 2.081 515 R HA -0.254 4.097 4.340 0.018 0.000 0.235 515 R C 2.339 178.651 176.300 0.020 0.000 1.131 515 R CA 1.841 57.947 56.100 0.011 0.000 0.960 515 R CB -0.640 29.670 30.300 0.017 0.000 0.856 515 R HN 0.398 nan 8.270 nan 0.000 0.436 516 H N -0.479 118.574 119.070 -0.028 0.000 2.321 516 H HA -0.026 4.540 4.556 0.016 0.000 0.300 516 H C 1.816 177.133 175.328 -0.018 0.000 1.087 516 H CA 2.522 58.559 56.048 -0.018 0.000 1.319 516 H CB -0.045 29.713 29.762 -0.007 0.000 1.379 516 H HN 0.180 nan 8.280 nan 0.000 0.501 517 M N -0.919 118.715 119.600 0.057 0.000 2.159 517 M HA -0.173 4.318 4.480 0.018 0.000 0.263 517 M C 2.614 178.852 176.300 -0.104 0.000 1.063 517 M CA 1.557 56.847 55.300 -0.018 0.000 1.110 517 M CB -0.157 32.451 32.600 0.013 0.000 1.374 517 M HN 0.320 nan 8.290 nan 0.000 0.411 518 S N 0.695 116.320 115.700 -0.126 0.000 2.355 518 S HA -0.131 4.349 4.470 0.018 0.000 0.222 518 S C 1.662 176.126 174.600 -0.227 0.000 1.031 518 S CA 1.425 59.496 58.200 -0.215 0.000 0.993 518 S CB -0.237 62.820 63.200 -0.238 0.000 0.859 518 S HN 0.447 nan 8.310 nan 0.000 0.453 519 N N 1.406 119.994 118.700 -0.186 0.000 2.142 519 N HA -0.016 4.734 4.740 0.018 0.000 0.186 519 N C 1.729 177.146 175.510 -0.155 0.000 1.023 519 N CA 0.931 53.883 53.050 -0.164 0.000 0.852 519 N CB -0.278 38.129 38.487 -0.133 0.000 0.998 519 N HN 0.419 nan 8.380 nan 0.000 0.424 520 K N 0.455 120.735 120.400 -0.201 0.000 2.057 520 K HA -0.011 4.320 4.320 0.018 0.000 0.207 520 K C 2.040 178.615 176.600 -0.042 0.000 1.049 520 K CA 1.030 57.238 56.287 -0.132 0.000 0.931 520 K CB -0.697 31.705 32.500 -0.164 0.000 0.714 520 K HN 0.226 nan 8.250 nan 0.000 0.440 521 G N 1.150 109.908 108.800 -0.070 0.000 2.408 521 G HA2 -0.260 3.711 3.960 0.018 0.000 0.217 521 G HA3 -0.260 3.711 3.960 0.018 0.000 0.217 521 G C 1.597 176.503 174.900 0.010 0.000 1.150 521 G CA 0.754 45.837 45.100 -0.028 0.000 0.776 521 G HN 0.163 nan 8.290 nan 0.000 0.542 522 M N 0.703 120.253 119.600 -0.083 0.000 2.117 522 M HA 0.023 4.513 4.480 0.018 0.000 0.262 522 M C 2.363 178.700 176.300 0.063 0.000 1.065 522 M CA 1.551 56.814 55.300 -0.061 0.000 1.114 522 M CB -0.301 32.170 32.600 -0.216 0.000 1.361 522 M HN 0.362 nan 8.290 nan 0.000 0.408 523 E N -1.479 118.752 120.200 0.051 0.000 2.077 523 E HA -0.259 4.102 4.350 0.018 0.000 0.193 523 E C 2.125 178.823 176.600 0.163 0.000 0.989 523 E CA 1.332 57.794 56.400 0.103 0.000 0.800 523 E CB -0.491 29.245 29.700 0.060 0.000 0.746 523 E HN 0.606 nan 8.360 nan 0.000 0.452 524 H N 0.757 119.858 119.070 0.052 0.000 2.353 524 H HA -0.111 4.454 4.556 0.015 0.000 0.300 524 H C 2.231 177.597 175.328 0.063 0.000 1.090 524 H CA 1.173 57.249 56.048 0.046 0.000 1.327 524 H CB 0.022 29.796 29.762 0.021 0.000 1.383 524 H HN 0.132 nan 8.280 nan 0.000 0.508 525 L N 0.601 121.969 121.223 0.242 0.000 2.046 525 L HA -0.188 4.162 4.340 0.018 0.000 0.208 525 L C 2.392 179.347 176.870 0.142 0.000 1.077 525 L CA 1.744 56.704 54.840 0.201 0.000 0.747 525 L CB -1.293 40.907 42.059 0.236 0.000 0.896 525 L HN 0.236 nan 8.230 nan 0.000 0.432 526 Y N -0.821 119.504 120.300 0.041 0.000 2.224 526 Y HA -0.206 4.361 4.550 0.028 0.000 0.289 526 Y C 2.884 178.770 175.900 -0.023 0.000 1.146 526 Y CA 1.756 59.870 58.100 0.023 0.000 1.182 526 Y CB -0.460 38.023 38.460 0.038 0.000 0.983 526 Y HN 0.333 nan 8.280 nan 0.000 0.524 527 S N -0.633 115.038 115.700 -0.049 0.000 2.368 527 S HA -0.148 4.333 4.470 0.018 0.000 0.224 527 S C 1.966 176.430 174.600 -0.227 0.000 1.029 527 S CA 1.441 59.536 58.200 -0.175 0.000 0.988 527 S CB -0.270 62.840 63.200 -0.149 0.000 0.838 527 S HN 0.443 nan 8.310 nan 0.000 0.462 528 M N 1.542 121.007 119.600 -0.225 0.000 2.229 528 M HA 0.040 4.531 4.480 0.018 0.000 0.264 528 M C 2.078 178.296 176.300 -0.137 0.000 1.063 528 M CA 1.247 56.437 55.300 -0.183 0.000 1.114 528 M CB -1.157 31.363 32.600 -0.133 0.000 1.387 528 M HN 0.406 nan 8.290 nan 0.000 0.420 529 K N -0.250 120.067 120.400 -0.139 0.000 2.057 529 K HA -0.138 4.193 4.320 0.018 0.000 0.206 529 K C 2.021 178.510 176.600 -0.185 0.000 1.050 529 K CA 1.543 57.747 56.287 -0.137 0.000 0.935 529 K CB 0.041 32.469 32.500 -0.119 0.000 0.715 529 K HN 0.329 nan 8.250 nan 0.000 0.439 530 C N 0.980 120.116 119.300 -0.275 0.000 2.425 530 C HA -0.040 4.431 4.460 0.018 0.000 0.277 530 C C 2.982 177.876 174.990 -0.159 0.000 1.280 530 C CA 1.550 60.419 59.018 -0.247 0.000 1.744 530 C CB -0.713 26.839 27.740 -0.314 0.000 1.989 530 C HN 0.641 nan 8.230 nan 0.000 0.491 531 K N 0.497 120.809 120.400 -0.148 0.000 2.365 531 K HA -0.051 4.279 4.320 0.018 0.000 0.199 531 K C 0.848 177.392 176.600 -0.093 0.000 1.045 531 K CA 1.053 57.274 56.287 -0.110 0.000 0.962 531 K CB -1.033 31.401 32.500 -0.110 0.000 0.759 531 K HN 0.747 nan 8.250 nan 0.000 0.469 532 N N 0.059 118.698 118.700 -0.101 0.000 2.705 532 N HA -0.196 4.554 4.740 0.018 0.000 0.255 532 N C 0.765 176.232 175.510 -0.072 0.000 1.008 532 N CA 0.368 53.367 53.050 -0.085 0.000 0.742 532 N CB -1.118 37.322 38.487 -0.078 0.000 0.906 532 N HN 0.641 nan 8.380 nan 0.000 0.541 533 V N -1.412 118.460 119.914 -0.070 0.000 3.380 533 V HA 0.304 4.434 4.120 0.018 0.000 0.268 533 V C 0.745 176.804 176.094 -0.058 0.000 1.168 533 V CA 1.317 63.582 62.300 -0.057 0.000 1.156 533 V CB 0.439 32.232 31.823 -0.051 0.000 0.785 533 V HN 0.227 nan 8.190 nan 0.000 0.487 534 V N 0.687 120.559 119.914 -0.071 0.000 3.036 534 V HA 0.466 4.596 4.120 0.018 0.000 0.280 534 V C -2.832 173.192 176.094 -0.116 0.000 1.497 534 V CA -1.114 61.134 62.300 -0.086 0.000 0.982 534 V CB 2.555 34.330 31.823 -0.079 0.000 1.171 534 V HN 0.375 nan 8.190 nan 0.000 0.444 535 P HA 0.379 nan 4.420 nan 0.000 0.275 535 P C -0.981 176.147 177.300 -0.288 0.000 1.228 535 P CA -0.154 62.833 63.100 -0.188 0.000 0.786 535 P CB 0.847 32.435 31.700 -0.188 0.000 0.927 536 L N 2.680 123.764 121.223 -0.231 0.000 2.325 536 L HA 0.349 4.700 4.340 0.018 0.000 0.279 536 L C 0.520 177.228 176.870 -0.270 0.000 1.054 536 L CA -1.115 53.587 54.840 -0.230 0.000 0.804 536 L CB 0.412 42.430 42.059 -0.069 0.000 1.200 536 L HN 0.338 nan 8.230 nan 0.000 0.436 537 Y N 0.655 120.942 120.300 -0.021 0.000 2.426 537 Y HA -0.063 4.497 4.550 0.017 0.000 0.344 537 Y C 1.400 177.278 175.900 -0.036 0.000 1.256 537 Y CA -0.115 57.969 58.100 -0.026 0.000 1.451 537 Y CB 0.295 38.739 38.460 -0.026 0.000 1.342 537 Y HN 0.570 nan 8.280 nan 0.000 0.600 538 D N 0.581 121.056 120.400 0.124 0.000 2.104 538 D HA -0.187 4.464 4.640 0.018 0.000 0.194 538 D C 2.108 178.415 176.300 0.011 0.000 0.994 538 D CA 1.384 55.413 54.000 0.047 0.000 0.830 538 D CB -0.182 40.643 40.800 0.041 0.000 0.959 538 D HN 0.521 nan 8.370 nan 0.000 0.452 539 L N 0.736 121.962 121.223 0.006 0.000 2.017 539 L HA -0.120 4.230 4.340 0.018 0.000 0.208 539 L C 2.163 178.948 176.870 -0.141 0.000 1.073 539 L CA 1.319 56.123 54.840 -0.060 0.000 0.745 539 L CB -0.802 41.220 42.059 -0.062 0.000 0.894 539 L HN 0.009 nan 8.230 nan 0.000 0.432 540 L N -0.924 120.231 121.223 -0.113 0.000 2.046 540 L HA -0.194 4.157 4.340 0.018 0.000 0.208 540 L C 2.364 179.121 176.870 -0.189 0.000 1.077 540 L CA 1.785 56.493 54.840 -0.219 0.000 0.747 540 L CB -0.675 41.355 42.059 -0.047 0.000 0.896 540 L HN 0.318 nan 8.230 nan 0.000 0.432 541 L N -0.760 120.425 121.223 -0.064 0.000 2.046 541 L HA -0.250 4.101 4.340 0.018 0.000 0.208 541 L C 2.595 179.447 176.870 -0.030 0.000 1.077 541 L CA 1.603 56.432 54.840 -0.018 0.000 0.747 541 L CB -0.338 41.723 42.059 0.002 0.000 0.896 541 L HN 0.410 nan 8.230 nan 0.000 0.432 542 E N -0.582 119.581 120.200 -0.061 0.000 2.038 542 E HA -0.273 4.087 4.350 0.018 0.000 0.195 542 E C 2.254 178.804 176.600 -0.083 0.000 1.000 542 E CA 1.498 57.866 56.400 -0.052 0.000 0.803 542 E CB 0.031 29.695 29.700 -0.060 0.000 0.750 542 E HN 0.327 nan 8.360 nan 0.000 0.448 543 M N 0.115 119.564 119.600 -0.252 0.000 2.159 543 M HA -0.144 4.347 4.480 0.018 0.000 0.263 543 M C 2.404 178.666 176.300 -0.063 0.000 1.063 543 M CA 0.995 56.032 55.300 -0.437 0.000 1.110 543 M CB -0.971 30.827 32.600 -1.338 0.000 1.374 543 M HN 0.187 nan 8.290 nan 0.000 0.411 544 L N 0.850 122.070 121.223 -0.004 0.000 2.044 544 L HA -0.115 4.235 4.340 0.018 0.000 0.205 544 L C 1.768 178.786 176.870 0.247 0.000 1.075 544 L CA 1.944 56.950 54.840 0.275 0.000 0.747 544 L CB -0.859 41.337 42.059 0.228 0.000 0.903 544 L HN 0.147 nan 8.230 nan 0.000 0.435 545 D N 0.132 120.624 120.400 0.152 0.000 2.221 545 D HA -0.153 4.498 4.640 0.018 0.000 0.204 545 D C 2.198 178.573 176.300 0.125 0.000 0.982 545 D CA 1.299 55.375 54.000 0.127 0.000 0.857 545 D CB -0.098 40.755 40.800 0.089 0.000 0.934 545 D HN 0.523 nan 8.370 nan 0.000 0.475 546 A N 0.128 123.041 122.820 0.156 0.000 2.024 546 A HA -0.211 4.119 4.320 0.018 0.000 0.220 546 A C 1.808 179.437 177.584 0.076 0.000 1.164 546 A CA 1.316 53.425 52.037 0.121 0.000 0.643 546 A CB -0.593 18.496 19.000 0.148 0.000 0.806 546 A HN 0.409 nan 8.150 nan 0.000 0.451 547 H N -1.942 117.181 119.070 0.089 0.000 2.553 547 H HA 0.133 4.696 4.556 0.011 0.000 0.276 547 H C 1.993 177.294 175.328 -0.044 0.000 0.979 547 H CA 0.855 56.926 56.048 0.039 0.000 1.268 547 H CB 0.219 30.017 29.762 0.060 0.000 1.450 547 H HN 0.635 nan 8.280 nan 0.000 0.527 548 R N 0.583 121.106 120.500 0.039 0.000 3.091 548 R HA 0.587 4.938 4.340 0.018 0.000 0.197 548 R C 2.076 178.348 176.300 -0.045 0.000 1.554 548 R CA 0.356 56.373 56.100 -0.137 0.000 0.895 548 R CB -0.954 29.093 30.300 -0.422 0.000 2.235 548 R HN 0.079 nan 8.270 nan 0.000 0.512 549 L N -1.124 120.084 121.223 -0.026 0.000 1.994 549 L HA 0.380 4.730 4.340 0.018 0.000 0.208 549 L C 1.897 178.799 176.870 0.054 0.000 1.071 549 L CA 3.747 58.610 54.840 0.039 0.000 0.745 549 L CB -1.950 40.164 42.059 0.092 0.000 0.892 549 L HN 1.969 nan 8.230 nan 0.000 0.431 550 H N 0.000 119.116 119.070 0.076 0.000 2.539 550 H HA 0.000 4.567 4.556 0.018 0.000 0.296 550 H CA 0.000 nan 56.048 nan 0.000 1.023 550 H CB 0.000 nan 29.762 nan 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496