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 2jf9_1_C 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 NSGVXXXXXX XXXXXEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMK 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 0.000 174.633 174.600 0.055 0.000 1.055 305 S CA 0.000 58.236 58.200 0.061 0.000 1.107 305 S CB 0.000 63.296 63.200 0.160 0.000 0.593 306 L N 3.179 124.424 121.223 0.037 0.000 2.081 306 L HA -0.108 4.232 4.340 0.000 0.000 0.212 306 L C 3.002 179.887 176.870 0.025 0.000 1.080 306 L CA 2.126 56.980 54.840 0.024 0.000 0.754 306 L CB -0.896 41.173 42.059 0.016 0.000 0.893 306 L HN 0.975 nan 8.230 nan 0.000 0.433 307 A N 0.004 122.851 122.820 0.044 0.000 1.948 307 A HA -0.223 4.097 4.320 0.000 0.000 0.220 307 A C 2.088 179.675 177.584 0.005 0.000 1.177 307 A CA 1.632 53.687 52.037 0.029 0.000 0.636 307 A CB -0.694 18.339 19.000 0.055 0.000 0.815 307 A HN 0.466 nan 8.150 nan 0.000 0.449 308 L N 0.318 121.550 121.223 0.015 0.000 2.552 308 L HA -0.040 4.300 4.340 0.000 0.000 0.227 308 L C 2.376 179.242 176.870 -0.007 0.000 1.146 308 L CA 0.992 55.828 54.840 -0.007 0.000 0.858 308 L CB -0.165 41.895 42.059 0.002 0.000 0.969 308 L HN 0.579 nan 8.230 nan 0.000 0.451 309 S N -0.827 114.872 115.700 -0.002 0.000 2.548 309 S HA 0.149 4.619 4.470 0.000 0.000 0.215 309 S C 0.753 175.344 174.600 -0.016 0.000 0.976 309 S CA -0.417 57.779 58.200 -0.008 0.000 0.908 309 S CB -0.245 62.954 63.200 -0.002 0.000 0.781 309 S HN 0.216 nan 8.310 nan 0.000 0.519 310 L N 3.677 124.889 121.223 -0.020 0.000 2.455 310 L HA 0.205 4.545 4.340 0.000 0.000 0.272 310 L C 1.247 178.090 176.870 -0.045 0.000 1.174 310 L CA -0.314 54.508 54.840 -0.029 0.000 0.869 310 L CB 0.310 42.352 42.059 -0.029 0.000 1.130 310 L HN 0.338 nan 8.230 nan 0.000 0.474 311 T N 0.038 114.559 114.554 -0.056 0.000 2.748 311 T HA 0.240 4.590 4.350 0.000 0.000 0.304 311 T C 1.271 175.895 174.700 -0.126 0.000 1.041 311 T CA -0.143 61.903 62.100 -0.090 0.000 1.033 311 T CB 1.279 70.092 68.868 -0.091 0.000 0.995 311 T HN 0.649 nan 8.240 nan 0.000 0.536 312 A N 1.021 123.708 122.820 -0.223 0.000 1.883 312 A HA -0.095 4.225 4.320 0.000 0.000 0.217 312 A C 2.090 179.547 177.584 -0.211 0.000 1.186 312 A CA 1.800 53.670 52.037 -0.279 0.000 0.624 312 A CB -1.081 17.555 19.000 -0.608 0.000 0.822 312 A HN 0.919 nan 8.150 nan 0.000 0.444 313 D N -0.435 119.830 120.400 -0.226 0.000 2.117 313 D HA -0.161 4.479 4.640 0.000 0.000 0.197 313 D C 2.184 178.461 176.300 -0.039 0.000 0.987 313 D CA 1.576 55.533 54.000 -0.071 0.000 0.829 313 D CB -0.460 40.321 40.800 -0.031 0.000 0.961 313 D HN 0.642 nan 8.370 nan 0.000 0.460 314 Q N -0.459 119.311 119.800 -0.050 0.000 2.124 314 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 314 Q C 2.086 178.069 176.000 -0.027 0.000 0.977 314 Q CA 0.972 56.757 55.803 -0.030 0.000 0.850 314 Q CB -0.111 28.609 28.738 -0.030 0.000 0.901 314 Q HN 0.166 nan 8.270 nan 0.000 0.429 315 M N 0.138 119.714 119.600 -0.039 0.000 2.086 315 M HA -0.151 4.329 4.480 0.000 0.000 0.261 315 M C 1.928 178.216 176.300 -0.020 0.000 1.067 315 M CA 1.507 56.787 55.300 -0.032 0.000 1.116 315 M CB -0.329 32.246 32.600 -0.041 0.000 1.348 315 M HN 0.010 nan 8.290 nan 0.000 0.407 316 V N -0.700 119.206 119.914 -0.014 0.000 2.287 316 V HA -0.266 3.854 4.120 0.000 0.000 0.248 316 V C 2.538 178.636 176.094 0.007 0.000 1.053 316 V CA 2.118 64.419 62.300 0.002 0.000 1.027 316 V CB -1.268 30.569 31.823 0.024 0.000 0.646 316 V HN 0.701 nan 8.190 nan 0.000 0.447 317 S N -0.219 115.485 115.700 0.008 0.000 2.370 317 S HA -0.211 4.259 4.470 0.000 0.000 0.226 317 S C 2.127 176.735 174.600 0.013 0.000 1.033 317 S CA 1.754 59.962 58.200 0.013 0.000 1.011 317 S CB -0.365 62.841 63.200 0.010 0.000 0.852 317 S HN 0.620 nan 8.310 nan 0.000 0.457 318 A N 1.303 124.125 122.820 0.003 0.000 1.902 318 A HA 0.058 4.379 4.320 0.000 0.000 0.217 318 A C 2.240 179.829 177.584 0.008 0.000 1.181 318 A CA 1.467 53.504 52.037 0.001 0.000 0.623 318 A CB -0.776 18.216 19.000 -0.013 0.000 0.818 318 A HN 0.583 nan 8.150 nan 0.000 0.443 319 L N -0.749 120.478 121.223 0.007 0.000 2.093 319 L HA -0.134 4.206 4.340 0.000 0.000 0.208 319 L C 2.539 179.446 176.870 0.063 0.000 1.085 319 L CA 0.814 55.672 54.840 0.030 0.000 0.755 319 L CB -0.516 41.548 42.059 0.008 0.000 0.904 319 L HN 0.365 nan 8.230 nan 0.000 0.435 320 L N -0.401 120.846 121.223 0.041 0.000 2.046 320 L HA -0.227 4.113 4.340 0.000 0.000 0.208 320 L C 2.073 178.983 176.870 0.067 0.000 1.077 320 L CA 1.141 56.011 54.840 0.050 0.000 0.747 320 L CB -0.573 41.509 42.059 0.038 0.000 0.896 320 L HN 0.246 nan 8.230 nan 0.000 0.432 321 D N 0.086 120.520 120.400 0.056 0.000 2.264 321 D HA -0.105 4.535 4.640 0.000 0.000 0.208 321 D C 2.069 178.418 176.300 0.081 0.000 0.966 321 D CA 1.175 55.210 54.000 0.058 0.000 0.864 321 D CB 0.037 40.861 40.800 0.040 0.000 0.933 321 D HN 0.292 nan 8.370 nan 0.000 0.499 322 A N 0.503 123.385 122.820 0.103 0.000 2.167 322 A HA -0.056 4.264 4.320 0.000 0.000 0.214 322 A C 0.977 178.751 177.584 0.317 0.000 1.151 322 A CA 0.245 52.379 52.037 0.160 0.000 0.735 322 A CB -0.051 18.999 19.000 0.083 0.000 0.802 322 A HN -0.042 nan 8.150 nan 0.000 0.467 323 E N 1.522 121.861 120.200 0.232 0.000 2.452 323 E HA 0.118 4.468 4.350 0.000 0.000 0.261 323 E C -2.093 174.586 176.600 0.132 0.000 0.987 323 E CA -1.058 55.441 56.400 0.166 0.000 0.926 323 E CB 0.331 30.087 29.700 0.093 0.000 0.934 323 E HN 0.372 nan 8.360 nan 0.000 0.452 324 P HA 0.266 nan 4.420 nan 0.000 0.276 324 P C -2.428 174.876 177.300 0.006 0.000 1.261 324 P CA -1.266 61.874 63.100 0.066 0.000 0.800 324 P CB -0.370 31.359 31.700 0.049 0.000 1.066 325 P HA 0.276 nan 4.420 nan 0.000 0.274 325 P C -0.087 177.179 177.300 -0.057 0.000 1.231 325 P CA -0.106 62.953 63.100 -0.069 0.000 0.790 325 P CB 0.539 32.149 31.700 -0.150 0.000 0.951 326 I N 2.234 122.799 120.570 -0.008 0.000 2.452 326 I HA 0.070 4.240 4.170 0.000 0.000 0.287 326 I C 0.703 176.821 176.117 0.002 0.000 1.079 326 I CA -0.150 61.141 61.300 -0.014 0.000 1.387 326 I CB 0.009 37.998 38.000 -0.019 0.000 1.404 326 I HN 0.082 nan 8.210 nan 0.000 0.522 327 L N 7.210 128.425 121.223 -0.013 0.000 2.334 327 L HA 0.355 4.695 4.340 0.000 0.000 0.277 327 L C -0.518 176.363 176.870 0.019 0.000 1.075 327 L CA -0.628 54.244 54.840 0.053 0.000 0.804 327 L CB 0.663 42.761 42.059 0.065 0.000 1.174 327 L HN 0.403 nan 8.230 nan 0.000 0.438 328 Y N 0.741 121.065 120.300 0.040 0.000 2.354 328 Y HA 0.235 4.785 4.550 0.000 0.000 0.322 328 Y C 0.732 176.683 175.900 0.086 0.000 1.253 328 Y CA 0.128 58.262 58.100 0.057 0.000 1.272 328 Y CB 1.807 40.285 38.460 0.031 0.000 1.255 328 Y HN 0.496 nan 8.280 nan 0.000 0.500 329 S N 0.767 116.621 115.700 0.257 0.000 2.617 329 S HA 0.517 4.988 4.470 0.000 0.000 0.283 329 S C -1.104 173.628 174.600 0.219 0.000 1.189 329 S CA -0.667 57.689 58.200 0.261 0.000 1.036 329 S CB 0.586 63.998 63.200 0.354 0.000 1.014 329 S HN 0.576 nan 8.310 nan 0.000 0.522 330 E N 1.941 122.260 120.200 0.198 0.000 2.176 330 E HA 0.595 4.946 4.350 0.000 0.000 0.267 330 E C -1.369 175.347 176.600 0.195 0.000 0.893 330 E CA -0.441 56.010 56.400 0.084 0.000 0.761 330 E CB 1.402 31.135 29.700 0.056 0.000 1.133 330 E HN 0.588 nan 8.360 nan 0.000 0.409 331 Y N -1.090 119.238 120.300 0.047 0.000 2.677 331 Y HA 0.464 5.014 4.550 0.000 0.000 0.334 331 Y C -1.048 174.849 175.900 -0.005 0.000 1.196 331 Y CA -1.597 56.519 58.100 0.026 0.000 1.059 331 Y CB 0.864 39.348 38.460 0.041 0.000 1.315 331 Y HN 0.222 nan 8.280 nan 0.000 0.455 332 D N 3.606 124.087 120.400 0.136 0.000 2.346 332 D HA 0.210 4.850 4.640 0.000 0.000 0.260 332 D C -1.668 174.701 176.300 0.115 0.000 1.252 332 D CA -2.086 51.945 54.000 0.050 0.000 0.895 332 D CB 1.377 42.200 40.800 0.037 0.000 1.097 332 D HN 0.490 nan 8.370 nan 0.000 0.489 333 P HA -0.020 nan 4.420 nan 0.000 0.249 333 P C 0.841 178.152 177.300 0.018 0.000 1.229 333 P CA 0.505 63.658 63.100 0.089 0.000 0.788 333 P CB 0.112 31.804 31.700 -0.014 0.000 1.072 334 T N -4.239 110.311 114.554 -0.006 0.000 3.086 334 T HA 0.155 4.505 4.350 0.000 0.000 0.250 334 T C 0.782 175.462 174.700 -0.033 0.000 1.074 334 T CA -0.235 61.853 62.100 -0.020 0.000 0.988 334 T CB -0.293 68.565 68.868 -0.016 0.000 0.988 334 T HN -0.177 nan 8.240 nan 0.000 0.530 335 R N 2.770 123.243 120.500 -0.045 0.000 2.393 335 R HA 0.663 5.003 4.340 0.000 0.000 0.310 335 R C -2.619 173.594 176.300 -0.145 0.000 0.968 335 R CA -1.637 54.425 56.100 -0.063 0.000 0.867 335 R CB 0.777 31.056 30.300 -0.035 0.000 1.124 335 R HN 0.491 nan 8.270 nan 0.000 0.450 336 P HA 0.281 nan 4.420 nan 0.000 0.274 336 P C -0.538 176.673 177.300 -0.149 0.000 1.231 336 P CA -0.539 62.466 63.100 -0.158 0.000 0.790 336 P CB 0.445 32.112 31.700 -0.054 0.000 0.951 337 F N 0.661 120.585 119.950 -0.043 0.000 2.553 337 F HA 0.167 4.694 4.527 0.000 0.000 0.356 337 F C 1.684 177.457 175.800 -0.045 0.000 1.142 337 F CA 0.654 58.617 58.000 -0.062 0.000 1.322 337 F CB 0.125 39.073 39.000 -0.087 0.000 1.126 337 F HN 0.312 nan 8.300 nan 0.000 0.599 338 S N 0.914 116.728 115.700 0.190 0.000 2.677 338 S HA 0.365 4.835 4.470 0.000 0.000 0.304 338 S C 0.841 175.468 174.600 0.045 0.000 1.108 338 S CA -0.604 57.648 58.200 0.086 0.000 0.944 338 S CB 1.613 64.845 63.200 0.054 0.000 1.127 338 S HN 0.704 nan 8.310 nan 0.000 0.511 339 E N 0.876 121.079 120.200 0.005 0.000 2.049 339 E HA -0.187 4.163 4.350 0.000 0.000 0.198 339 E C 2.109 178.698 176.600 -0.018 0.000 1.007 339 E CA 1.695 58.080 56.400 -0.026 0.000 0.809 339 E CB -0.693 28.994 29.700 -0.022 0.000 0.749 339 E HN 0.785 nan 8.360 nan 0.000 0.450 340 A N 0.595 123.417 122.820 0.003 0.000 1.883 340 A HA -0.237 4.083 4.320 0.000 0.000 0.217 340 A C 2.399 179.993 177.584 0.018 0.000 1.186 340 A CA 2.485 54.527 52.037 0.009 0.000 0.624 340 A CB -0.937 18.072 19.000 0.015 0.000 0.822 340 A HN 0.479 nan 8.150 nan 0.000 0.444 341 S N -1.136 114.589 115.700 0.043 0.000 2.395 341 S HA -0.091 4.379 4.470 0.000 0.000 0.225 341 S C 2.099 176.740 174.600 0.069 0.000 1.027 341 S CA 1.418 59.665 58.200 0.078 0.000 0.965 341 S CB -0.448 62.824 63.200 0.120 0.000 0.812 341 S HN 0.545 nan 8.310 nan 0.000 0.482 342 M N 0.075 119.675 119.600 0.000 0.000 2.123 342 M HA 0.071 4.551 4.480 0.000 0.000 0.263 342 M C 2.285 178.474 176.300 -0.184 0.000 1.069 342 M CA 1.722 56.892 55.300 -0.215 0.000 1.133 342 M CB -0.212 32.125 32.600 -0.439 0.000 1.356 342 M HN 0.444 nan 8.290 nan 0.000 0.415 343 M N 0.522 120.054 119.600 -0.113 0.000 2.159 343 M HA -0.034 4.446 4.480 0.000 0.000 0.263 343 M C 1.908 178.187 176.300 -0.035 0.000 1.063 343 M CA 2.036 57.296 55.300 -0.067 0.000 1.110 343 M CB -1.135 31.453 32.600 -0.019 0.000 1.374 343 M HN 0.361 nan 8.290 nan 0.000 0.411 344 G N -0.026 108.765 108.800 -0.015 0.000 2.446 344 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 344 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 344 G C 1.555 176.462 174.900 0.011 0.000 1.168 344 G CA 1.036 46.142 45.100 0.010 0.000 0.771 344 G HN 0.477 nan 8.290 nan 0.000 0.551 345 L N -0.095 121.126 121.223 -0.002 0.000 2.017 345 L HA -0.020 4.320 4.340 0.000 0.000 0.208 345 L C 2.973 179.818 176.870 -0.041 0.000 1.073 345 L CA 0.805 55.646 54.840 0.003 0.000 0.745 345 L CB -0.395 41.658 42.059 -0.010 0.000 0.894 345 L HN 0.227 nan 8.230 nan 0.000 0.432 346 L N -1.118 120.032 121.223 -0.123 0.000 2.093 346 L HA -0.182 4.158 4.340 0.000 0.000 0.208 346 L C 2.569 179.435 176.870 -0.006 0.000 1.085 346 L CA 1.296 56.054 54.840 -0.137 0.000 0.755 346 L CB -0.932 40.986 42.059 -0.234 0.000 0.904 346 L HN 0.260 nan 8.230 nan 0.000 0.435 347 T N -0.848 113.712 114.554 0.009 0.000 2.708 347 T HA -0.237 4.113 4.350 0.000 0.000 0.266 347 T C 1.898 176.622 174.700 0.040 0.000 1.037 347 T CA 1.806 63.930 62.100 0.041 0.000 1.146 347 T CB -0.453 68.436 68.868 0.036 0.000 0.865 347 T HN 0.383 nan 8.240 nan 0.000 0.435 348 N N 0.881 119.603 118.700 0.037 0.000 2.069 348 N HA -0.109 4.632 4.740 0.000 0.000 0.191 348 N C 1.983 177.531 175.510 0.062 0.000 1.031 348 N CA 1.240 54.318 53.050 0.047 0.000 0.852 348 N CB -0.612 37.910 38.487 0.057 0.000 1.018 348 N HN 0.323 nan 8.380 nan 0.000 0.423 349 L N 0.790 122.056 121.223 0.072 0.000 1.994 349 L HA 0.130 4.470 4.340 0.000 0.000 0.208 349 L C 2.709 179.641 176.870 0.105 0.000 1.071 349 L CA 2.425 57.324 54.840 0.097 0.000 0.745 349 L CB -1.355 40.768 42.059 0.105 0.000 0.892 349 L HN 0.405 nan 8.230 nan 0.000 0.431 350 A N -0.774 122.110 122.820 0.108 0.000 1.917 350 A HA -0.263 4.057 4.320 0.000 0.000 0.219 350 A C 2.004 179.620 177.584 0.053 0.000 1.182 350 A CA 2.108 54.220 52.037 0.125 0.000 0.633 350 A CB -0.969 18.137 19.000 0.176 0.000 0.819 350 A HN 0.567 nan 8.150 nan 0.000 0.448 351 D N -0.709 119.700 120.400 0.015 0.000 2.144 351 D HA -0.101 4.539 4.640 0.000 0.000 0.200 351 D C 2.227 178.521 176.300 -0.010 0.000 0.978 351 D CA 1.034 55.011 54.000 -0.038 0.000 0.833 351 D CB -0.335 40.445 40.800 -0.033 0.000 0.961 351 D HN 0.467 nan 8.370 nan 0.000 0.470 352 R N 0.651 121.178 120.500 0.045 0.000 2.073 352 R HA -0.080 4.260 4.340 0.000 0.000 0.234 352 R C 2.177 178.568 176.300 0.153 0.000 1.134 352 R CA 0.981 57.137 56.100 0.093 0.000 0.952 352 R CB -0.209 30.173 30.300 0.138 0.000 0.850 352 R HN 0.340 nan 8.270 nan 0.000 0.433 353 E N 0.819 121.106 120.200 0.145 0.000 2.110 353 E HA -0.179 4.171 4.350 0.000 0.000 0.193 353 E C 2.096 178.765 176.600 0.115 0.000 0.988 353 E CA 0.906 57.403 56.400 0.161 0.000 0.804 353 E CB -0.134 29.643 29.700 0.128 0.000 0.745 353 E HN 0.285 nan 8.360 nan 0.000 0.458 354 L N 0.509 121.756 121.223 0.040 0.000 2.079 354 L HA -0.216 4.124 4.340 0.000 0.000 0.210 354 L C 2.456 179.309 176.870 -0.029 0.000 1.081 354 L CA 0.791 55.618 54.840 -0.022 0.000 0.752 354 L CB -0.377 41.583 42.059 -0.165 0.000 0.896 354 L HN 0.064 nan 8.230 nan 0.000 0.433 355 V N -0.826 119.042 119.914 -0.076 0.000 2.295 355 V HA -0.320 3.800 4.120 0.000 0.000 0.246 355 V C 2.448 178.429 176.094 -0.189 0.000 1.049 355 V CA 1.762 63.959 62.300 -0.171 0.000 1.024 355 V CB -0.750 30.908 31.823 -0.276 0.000 0.648 355 V HN 0.483 nan 8.190 nan 0.000 0.447 356 H N -1.295 117.807 119.070 0.055 0.000 2.495 356 H HA -0.019 4.537 4.556 0.000 0.000 0.287 356 H C 2.167 177.569 175.328 0.123 0.000 1.033 356 H CA 1.537 57.632 56.048 0.079 0.000 1.307 356 H CB -0.149 29.653 29.762 0.068 0.000 1.401 356 H HN 0.384 nan 8.280 nan 0.000 0.555 357 M N 0.557 120.277 119.600 0.201 0.000 2.213 357 M HA -0.134 4.346 4.480 0.000 0.000 0.263 357 M C 1.912 178.374 176.300 0.270 0.000 1.062 357 M CA 1.298 56.752 55.300 0.258 0.000 1.105 357 M CB -0.063 32.653 32.600 0.193 0.000 1.385 357 M HN 0.117 nan 8.290 nan 0.000 0.417 358 I N 0.521 121.172 120.570 0.134 0.000 2.226 358 I HA -0.337 3.833 4.170 0.000 0.000 0.245 358 I C 1.861 178.018 176.117 0.067 0.000 1.100 358 I CA 1.078 62.425 61.300 0.078 0.000 1.374 358 I CB -0.689 37.337 38.000 0.043 0.000 1.057 358 I HN 0.372 nan 8.210 nan 0.000 0.413 359 N N 0.102 118.864 118.700 0.103 0.000 2.142 359 N HA -0.230 4.510 4.740 0.000 0.000 0.186 359 N C 1.458 177.031 175.510 0.104 0.000 1.023 359 N CA 1.241 54.351 53.050 0.099 0.000 0.852 359 N CB -0.570 37.996 38.487 0.131 0.000 0.998 359 N HN 0.512 nan 8.380 nan 0.000 0.424 360 W N 2.231 123.523 121.300 -0.013 0.000 2.333 360 W HA -0.105 4.555 4.660 0.000 0.000 0.316 360 W C 2.314 178.754 176.519 -0.132 0.000 1.215 360 W CA 2.366 59.682 57.345 -0.049 0.000 1.278 360 W CB -0.566 28.872 29.460 -0.038 0.000 1.154 360 W HN 0.063 nan 8.180 nan 0.000 0.486 361 A N 0.688 123.184 122.820 -0.541 0.000 1.940 361 A HA -0.229 4.091 4.320 0.000 0.000 0.219 361 A C 1.932 178.986 177.584 -0.884 0.000 1.176 361 A CA 2.083 53.398 52.037 -1.203 0.000 0.631 361 A CB -0.799 17.533 19.000 -1.114 0.000 0.814 361 A HN 0.432 nan 8.150 nan 0.000 0.446 362 K N -0.776 119.422 120.400 -0.337 0.000 2.362 362 K HA -0.038 4.282 4.320 0.000 0.000 0.200 362 K C 1.759 178.315 176.600 -0.075 0.000 1.046 362 K CA 0.965 57.238 56.287 -0.023 0.000 0.952 362 K CB -0.059 32.467 32.500 0.044 0.000 0.753 362 K HN 0.401 nan 8.250 nan 0.000 0.466 363 R N 0.283 120.659 120.500 -0.207 0.000 2.334 363 R HA 0.111 4.451 4.340 0.000 0.000 0.216 363 R C -0.150 176.009 176.300 -0.234 0.000 0.905 363 R CA -0.072 55.931 56.100 -0.161 0.000 1.064 363 R CB 0.586 30.824 30.300 -0.103 0.000 1.046 363 R HN -0.092 nan 8.270 nan 0.000 0.508 364 V N 4.074 123.743 119.914 -0.409 0.000 2.470 364 V HA 0.102 4.222 4.120 0.000 0.000 0.276 364 V C -2.077 173.943 176.094 -0.124 0.000 1.040 364 V CA -1.637 60.446 62.300 -0.362 0.000 1.008 364 V CB 0.889 32.345 31.823 -0.612 0.000 0.990 364 V HN -0.019 nan 8.190 nan 0.000 0.477 365 P HA 0.186 nan 4.420 nan 0.000 0.262 365 P C 0.997 178.320 177.300 0.037 0.000 1.182 365 P CA 1.476 64.570 63.100 -0.009 0.000 0.761 365 P CB 0.521 32.209 31.700 -0.020 0.000 0.795 366 G N 2.432 111.298 108.800 0.109 0.000 2.258 366 G HA2 -0.370 3.590 3.960 0.000 0.000 0.233 366 G HA3 -0.370 3.590 3.960 0.000 0.000 0.233 366 G C 0.867 175.910 174.900 0.238 0.000 1.006 366 G CA 0.173 45.422 45.100 0.247 0.000 0.620 366 G HN 0.492 nan 8.290 nan 0.000 0.511 367 F N 2.281 122.233 119.950 0.003 0.000 2.146 367 F HA 0.067 4.594 4.527 0.000 0.000 0.298 367 F C 2.699 178.488 175.800 -0.019 0.000 1.096 367 F CA 2.751 60.734 58.000 -0.028 0.000 1.275 367 F CB -0.130 38.797 39.000 -0.123 0.000 1.008 367 F HN 0.456 nan 8.300 nan 0.000 0.480 368 V N -2.654 117.301 119.914 0.068 0.000 3.141 368 V HA -0.106 4.014 4.120 0.000 0.000 0.265 368 V C 1.479 177.519 176.094 -0.091 0.000 1.126 368 V CA 1.650 63.932 62.300 -0.029 0.000 1.141 368 V CB -0.883 30.961 31.823 0.034 0.000 0.743 368 V HN 0.176 nan 8.190 nan 0.000 0.492 369 D N 1.009 121.352 120.400 -0.094 0.000 2.269 369 D HA 0.107 4.748 4.640 0.000 0.000 0.208 369 D C 0.970 177.125 176.300 -0.241 0.000 0.963 369 D CA 0.629 54.513 54.000 -0.193 0.000 0.864 369 D CB -0.050 40.542 40.800 -0.346 0.000 0.936 369 D HN 0.455 nan 8.370 nan 0.000 0.505 370 L N 1.093 122.177 121.223 -0.232 0.000 2.453 370 L HA 0.126 4.466 4.340 0.000 0.000 0.261 370 L C 1.296 178.053 176.870 -0.188 0.000 1.179 370 L CA -0.543 54.166 54.840 -0.219 0.000 0.813 370 L CB 0.566 42.460 42.059 -0.275 0.000 1.110 370 L HN -0.040 nan 8.230 nan 0.000 0.466 371 T N -0.967 113.513 114.554 -0.123 0.000 2.855 371 T HA 0.021 4.371 4.350 0.000 0.000 0.314 371 T C 1.027 175.685 174.700 -0.071 0.000 1.077 371 T CA -0.564 61.492 62.100 -0.074 0.000 1.095 371 T CB 0.733 69.585 68.868 -0.026 0.000 0.987 371 T HN 0.498 nan 8.240 nan 0.000 0.546 372 L N 1.063 122.266 121.223 -0.032 0.000 2.043 372 L HA -0.095 4.245 4.340 0.000 0.000 0.212 372 L C 2.511 179.393 176.870 0.021 0.000 1.075 372 L CA 2.476 57.307 54.840 -0.015 0.000 0.752 372 L CB -1.387 40.679 42.059 0.012 0.000 0.891 372 L HN 1.026 nan 8.230 nan 0.000 0.432 373 H N -1.024 118.027 119.070 -0.032 0.000 2.319 373 H HA -0.168 4.388 4.556 0.000 0.000 0.299 373 H C 1.789 177.124 175.328 0.012 0.000 1.092 373 H CA 2.226 58.272 56.048 -0.004 0.000 1.302 373 H CB 0.001 29.753 29.762 -0.016 0.000 1.373 373 H HN 0.413 nan 8.280 nan 0.000 0.497 374 D N 0.020 120.479 120.400 0.098 0.000 2.144 374 D HA -0.127 4.513 4.640 0.000 0.000 0.200 374 D C 2.217 178.499 176.300 -0.030 0.000 0.978 374 D CA 1.003 55.028 54.000 0.040 0.000 0.833 374 D CB -0.253 40.554 40.800 0.011 0.000 0.961 374 D HN 0.586 nan 8.370 nan 0.000 0.470 375 Q N 0.193 119.896 119.800 -0.162 0.000 2.084 375 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 375 Q C 2.353 178.414 176.000 0.101 0.000 0.978 375 Q CA 0.870 56.518 55.803 -0.258 0.000 0.844 375 Q CB -0.009 28.478 28.738 -0.417 0.000 0.898 375 Q HN 0.139 nan 8.270 nan 0.000 0.426 376 V N 0.165 120.109 119.914 0.049 0.000 2.295 376 V HA -0.293 3.827 4.120 0.000 0.000 0.246 376 V C 2.120 178.259 176.094 0.075 0.000 1.049 376 V CA 2.312 64.650 62.300 0.064 0.000 1.024 376 V CB -0.617 31.204 31.823 -0.002 0.000 0.648 376 V HN 0.439 nan 8.190 nan 0.000 0.447 377 H N -0.166 118.864 119.070 -0.067 0.000 2.319 377 H HA -0.156 4.400 4.556 0.000 0.000 0.299 377 H C 2.088 177.455 175.328 0.065 0.000 1.092 377 H CA 2.117 58.142 56.048 -0.038 0.000 1.302 377 H CB -0.182 29.519 29.762 -0.101 0.000 1.373 377 H HN 0.316 nan 8.280 nan 0.000 0.497 378 L N -0.381 120.951 121.223 0.182 0.000 2.017 378 L HA -0.183 4.158 4.340 0.000 0.000 0.208 378 L C 2.569 179.538 176.870 0.166 0.000 1.073 378 L CA 1.138 56.092 54.840 0.189 0.000 0.745 378 L CB -0.424 41.826 42.059 0.318 0.000 0.894 378 L HN 0.329 nan 8.230 nan 0.000 0.432 379 L N -0.422 120.939 121.223 0.229 0.000 2.056 379 L HA -0.215 4.125 4.340 0.000 0.000 0.207 379 L C 2.686 179.714 176.870 0.263 0.000 1.078 379 L CA 1.280 56.263 54.840 0.239 0.000 0.749 379 L CB -0.451 41.751 42.059 0.239 0.000 0.901 379 L HN 0.336 nan 8.230 nan 0.000 0.433 380 E N -0.332 119.974 120.200 0.178 0.000 2.118 380 E HA -0.259 4.091 4.350 0.000 0.000 0.195 380 E C 2.211 178.917 176.600 0.176 0.000 0.992 380 E CA 1.854 58.386 56.400 0.220 0.000 0.804 380 E CB -0.006 29.737 29.700 0.072 0.000 0.741 380 E HN 0.569 nan 8.360 nan 0.000 0.458 381 C N -0.115 119.169 119.300 -0.028 0.000 2.467 381 C HA 0.204 4.664 4.460 0.000 0.000 0.279 381 C C 2.540 177.475 174.990 -0.091 0.000 1.347 381 C CA 0.673 59.628 59.018 -0.104 0.000 1.748 381 C CB -0.375 27.244 27.740 -0.202 0.000 1.977 381 C HN 0.564 nan 8.230 nan 0.000 0.501 382 A N 0.456 123.276 122.820 0.000 0.000 2.252 382 A HA 0.083 4.403 4.320 0.000 0.000 0.213 382 A C 1.920 179.508 177.584 0.008 0.000 1.188 382 A CA 0.152 52.191 52.037 0.003 0.000 0.863 382 A CB -0.617 18.434 19.000 0.085 0.000 0.893 382 A HN 0.839 nan 8.150 nan 0.000 0.495 383 W N -0.503 120.820 121.300 0.037 0.000 2.342 383 W HA -0.174 4.486 4.660 0.000 0.000 0.297 383 W C 1.173 177.710 176.519 0.029 0.000 1.213 383 W CA 1.225 58.594 57.345 0.041 0.000 1.251 383 W CB -0.938 28.547 29.460 0.042 0.000 1.136 383 W HN 0.285 nan 8.180 nan 0.000 0.526 384 L N 1.831 122.602 121.223 -0.752 0.000 2.109 384 L HA -0.042 4.298 4.340 0.000 0.000 0.207 384 L C 2.542 179.276 176.870 -0.226 0.000 1.086 384 L CA 1.951 56.420 54.840 -0.619 0.000 0.760 384 L CB -0.906 40.541 42.059 -1.019 0.000 0.910 384 L HN -0.048 nan 8.230 nan 0.000 0.437 385 E N -0.361 119.723 120.200 -0.193 0.000 2.085 385 E HA -0.244 4.106 4.350 0.000 0.000 0.194 385 E C 2.223 178.811 176.600 -0.019 0.000 0.994 385 E CA 1.749 58.104 56.400 -0.075 0.000 0.801 385 E CB -0.215 29.452 29.700 -0.055 0.000 0.743 385 E HN 0.549 nan 8.360 nan 0.000 0.453 386 I N 0.925 121.489 120.570 -0.009 0.000 2.202 386 I HA -0.275 3.895 4.170 0.000 0.000 0.242 386 I C 2.324 178.435 176.117 -0.010 0.000 1.091 386 I CA 0.916 62.200 61.300 -0.028 0.000 1.368 386 I CB -0.193 37.793 38.000 -0.025 0.000 1.058 386 I HN 0.110 nan 8.210 nan 0.000 0.410 387 L N -0.296 120.962 121.223 0.058 0.000 2.042 387 L HA -0.254 4.086 4.340 0.000 0.000 0.210 387 L C 2.635 179.540 176.870 0.058 0.000 1.076 387 L CA 1.597 56.490 54.840 0.087 0.000 0.749 387 L CB -0.462 41.705 42.059 0.180 0.000 0.893 387 L HN 0.310 nan 8.230 nan 0.000 0.432 388 M N -0.884 118.738 119.600 0.037 0.000 2.200 388 M HA -0.208 4.272 4.480 0.000 0.000 0.265 388 M C 2.354 178.697 176.300 0.072 0.000 1.066 388 M CA 1.644 56.958 55.300 0.023 0.000 1.127 388 M CB -0.188 32.414 32.600 0.003 0.000 1.379 388 M HN 0.222 nan 8.290 nan 0.000 0.420 389 I N 0.130 120.772 120.570 0.121 0.000 2.315 389 I HA -0.174 3.996 4.170 0.000 0.000 0.248 389 I C 2.233 178.569 176.117 0.365 0.000 1.117 389 I CA 1.391 62.849 61.300 0.264 0.000 1.404 389 I CB -0.349 37.795 38.000 0.241 0.000 1.071 389 I HN 0.291 nan 8.210 nan 0.000 0.419 390 G N 0.994 109.953 108.800 0.265 0.000 2.418 390 G HA2 -0.306 3.654 3.960 0.000 0.000 0.217 390 G HA3 -0.306 3.654 3.960 0.000 0.000 0.217 390 G C 1.563 176.531 174.900 0.115 0.000 1.158 390 G CA 0.913 46.166 45.100 0.255 0.000 0.771 390 G HN 0.391 nan 8.290 nan 0.000 0.545 391 L N 0.724 121.957 121.223 0.018 0.000 2.046 391 L HA 0.019 4.359 4.340 0.000 0.000 0.208 391 L C 2.882 179.669 176.870 -0.139 0.000 1.077 391 L CA 1.427 56.180 54.840 -0.145 0.000 0.747 391 L CB -0.580 41.320 42.059 -0.266 0.000 0.896 391 L HN 0.076 nan 8.230 nan 0.000 0.432 392 V N -0.659 119.246 119.914 -0.016 0.000 2.343 392 V HA -0.311 3.809 4.120 0.000 0.000 0.247 392 V C 2.201 178.364 176.094 0.115 0.000 1.051 392 V CA 2.124 64.450 62.300 0.044 0.000 1.036 392 V CB -0.873 31.031 31.823 0.135 0.000 0.654 392 V HN 0.761 nan 8.190 nan 0.000 0.451 393 W N 2.598 123.860 121.300 -0.063 0.000 2.333 393 W HA -0.274 4.386 4.660 0.000 0.000 0.316 393 W C 2.561 178.916 176.519 -0.273 0.000 1.215 393 W CA 2.319 59.484 57.345 -0.300 0.000 1.278 393 W CB -0.200 28.722 29.460 -0.897 0.000 1.154 393 W HN 0.305 nan 8.180 nan 0.000 0.486 394 R N 0.246 120.541 120.500 -0.341 0.000 2.307 394 R HA 0.051 4.391 4.340 0.000 0.000 0.199 394 R C 1.620 177.756 176.300 -0.273 0.000 1.000 394 R CA 1.354 57.206 56.100 -0.412 0.000 1.023 394 R CB -0.653 29.517 30.300 -0.217 0.000 0.908 394 R HN -0.088 nan 8.270 nan 0.000 0.473 395 S N 0.798 116.362 115.700 -0.227 0.000 2.548 395 S HA 0.157 4.627 4.470 0.000 0.000 0.215 395 S C 1.613 176.149 174.600 -0.106 0.000 0.976 395 S CA 0.067 58.186 58.200 -0.135 0.000 0.908 395 S CB 0.058 63.142 63.200 -0.194 0.000 0.781 395 S HN 0.248 nan 8.310 nan 0.000 0.519 396 M N 1.222 120.694 119.600 -0.214 0.000 2.149 396 M HA -0.099 4.382 4.480 0.000 0.000 0.261 396 M C 1.307 177.477 176.300 -0.217 0.000 1.064 396 M CA 1.252 56.430 55.300 -0.203 0.000 1.102 396 M CB -0.290 32.138 32.600 -0.288 0.000 1.369 396 M HN 0.118 nan 8.290 nan 0.000 0.408 397 E N -0.487 119.528 120.200 -0.308 0.000 2.494 397 E HA 0.006 4.356 4.350 0.000 0.000 0.193 397 E C -0.115 176.101 176.600 -0.640 0.000 1.074 397 E CA 0.594 56.724 56.400 -0.450 0.000 0.867 397 E CB -0.189 29.188 29.700 -0.537 0.000 0.924 397 E HN 0.543 nan 8.360 nan 0.000 0.502 398 H N 0.257 119.248 119.070 -0.132 0.000 2.380 398 H HA 0.266 4.823 4.556 0.000 0.000 0.231 398 H C -2.371 172.903 175.328 -0.090 0.000 1.415 398 H CA -2.063 53.924 56.048 -0.102 0.000 1.433 398 H CB 0.625 30.322 29.762 -0.108 0.000 1.544 398 H HN -0.058 nan 8.280 nan 0.000 0.503 399 P HA 0.024 nan 4.420 nan 0.000 0.265 399 P C 1.235 178.534 177.300 -0.002 0.000 1.193 399 P CA 1.090 64.175 63.100 -0.024 0.000 0.765 399 P CB 0.705 32.383 31.700 -0.036 0.000 0.823 400 G N 1.517 110.310 108.800 -0.011 0.000 2.184 400 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 400 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 400 G C -0.014 174.891 174.900 0.009 0.000 0.975 400 G CA 0.207 45.309 45.100 0.003 0.000 0.642 400 G HN 0.584 nan 8.290 nan 0.000 0.536 401 K N -0.835 119.560 120.400 -0.008 0.000 2.480 401 K HA 0.780 5.100 4.320 0.000 0.000 0.258 401 K C -0.770 175.752 176.600 -0.130 0.000 0.990 401 K CA -1.004 55.265 56.287 -0.031 0.000 0.857 401 K CB 2.070 34.569 32.500 -0.003 0.000 1.384 401 K HN 0.071 nan 8.250 nan 0.000 0.446 402 L N 2.287 123.380 121.223 -0.216 0.000 2.325 402 L HA 0.364 4.704 4.340 0.000 0.000 0.281 402 L C -0.841 175.797 176.870 -0.386 0.000 1.004 402 L CA -0.964 53.616 54.840 -0.434 0.000 0.823 402 L CB 1.390 42.968 42.059 -0.802 0.000 1.236 402 L HN 0.358 nan 8.230 nan 0.000 0.415 403 L N 3.361 124.345 121.223 -0.399 0.000 2.387 403 L HA 0.251 4.591 4.340 0.000 0.000 0.267 403 L C 0.518 177.203 176.870 -0.308 0.000 1.197 403 L CA 0.460 55.108 54.840 -0.321 0.000 1.070 403 L CB -0.197 41.653 42.059 -0.348 0.000 1.349 403 L HN 0.407 nan 8.230 nan 0.000 0.422 404 F N 2.560 122.420 119.950 -0.150 0.000 2.134 404 F HA 0.053 4.580 4.527 0.000 0.000 0.299 404 F C 1.482 177.227 175.800 -0.091 0.000 1.097 404 F CA 1.204 59.142 58.000 -0.104 0.000 1.264 404 F CB -0.195 38.759 39.000 -0.076 0.000 1.001 404 F HN 0.559 nan 8.300 nan 0.000 0.479 405 A N -1.749 121.109 122.820 0.063 0.000 2.594 405 A HA 0.533 4.853 4.320 0.000 0.000 0.291 405 A C -2.074 175.409 177.584 -0.169 0.000 1.105 405 A CA -1.138 50.854 52.037 -0.075 0.000 0.694 405 A CB 0.458 19.450 19.000 -0.014 0.000 1.291 405 A HN -0.155 nan 8.150 nan 0.000 0.410 406 P HA -0.118 nan 4.420 nan 0.000 0.219 406 P C 0.591 177.822 177.300 -0.115 0.000 1.146 406 P CA 1.704 64.620 63.100 -0.306 0.000 0.808 406 P CB 0.087 31.458 31.700 -0.548 0.000 0.779 407 N N -1.088 117.593 118.700 -0.032 0.000 2.238 407 N HA 0.109 4.849 4.740 0.000 0.000 0.222 407 N C -0.358 175.307 175.510 0.258 0.000 1.133 407 N CA -0.110 53.030 53.050 0.150 0.000 0.854 407 N CB -0.096 38.528 38.487 0.229 0.000 1.041 407 N HN 0.061 nan 8.380 nan 0.000 0.510 408 L N 0.763 122.085 121.223 0.165 0.000 2.529 408 L HA 0.493 4.833 4.340 0.000 0.000 0.258 408 L C -1.845 175.100 176.870 0.126 0.000 1.032 408 L CA -0.771 54.182 54.840 0.189 0.000 0.899 408 L CB 1.247 43.427 42.059 0.201 0.000 1.174 408 L HN 0.070 nan 8.230 nan 0.000 0.458 409 L N 4.839 126.112 121.223 0.083 0.000 2.298 409 L HA 0.654 4.995 4.340 0.000 0.000 0.284 409 L C -1.489 175.431 176.870 0.083 0.000 1.013 409 L CA -0.107 54.739 54.840 0.010 0.000 0.824 409 L CB 1.288 43.288 42.059 -0.099 0.000 1.221 409 L HN 0.472 nan 8.230 nan 0.000 0.418 410 L N 4.394 125.693 121.223 0.126 0.000 2.341 410 L HA 0.506 4.846 4.340 0.000 0.000 0.278 410 L C -0.617 176.347 176.870 0.157 0.000 1.005 410 L CA -0.969 53.972 54.840 0.168 0.000 0.818 410 L CB 1.823 44.041 42.059 0.265 0.000 1.259 410 L HN 0.642 nan 8.230 nan 0.000 0.418 411 D N 1.270 121.758 120.400 0.146 0.000 2.432 411 D HA 0.154 4.794 4.640 0.000 0.000 0.258 411 D C 0.991 177.419 176.300 0.213 0.000 1.146 411 D CA -0.754 53.326 54.000 0.133 0.000 1.015 411 D CB 0.862 41.713 40.800 0.086 0.000 1.107 411 D HN 0.424 nan 8.370 nan 0.000 0.529 412 R N 0.088 120.696 120.500 0.180 0.000 2.091 412 R HA -0.217 4.124 4.340 0.000 0.000 0.238 412 R C 0.967 177.320 176.300 0.088 0.000 1.136 412 R CA 1.526 57.747 56.100 0.202 0.000 0.959 412 R CB -0.364 30.007 30.300 0.118 0.000 0.856 412 R HN 0.426 nan 8.270 nan 0.000 0.437 413 N N 0.615 119.347 118.700 0.054 0.000 2.289 413 N HA -0.140 4.600 4.740 0.000 0.000 0.184 413 N C 1.498 176.996 175.510 -0.021 0.000 1.016 413 N CA 1.236 54.291 53.050 0.009 0.000 0.872 413 N CB -0.038 38.460 38.487 0.019 0.000 0.973 413 N HN 0.438 nan 8.380 nan 0.000 0.433 414 Q N -0.656 119.145 119.800 0.003 0.000 2.230 414 Q HA 0.066 4.406 4.340 0.000 0.000 0.202 414 Q C 2.075 177.944 176.000 -0.218 0.000 0.963 414 Q CA 1.003 56.774 55.803 -0.053 0.000 0.866 414 Q CB -0.130 28.609 28.738 0.002 0.000 0.931 414 Q HN 0.415 nan 8.270 nan 0.000 0.452 415 G N 1.623 110.218 108.800 -0.341 0.000 2.462 415 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 415 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 415 G C 1.209 175.767 174.900 -0.570 0.000 1.121 415 G CA 0.551 45.061 45.100 -0.984 0.000 0.758 415 G HN 0.238 nan 8.290 nan 0.000 0.559 416 K N -0.425 119.793 120.400 -0.302 0.000 2.442 416 K HA -0.001 4.319 4.320 0.000 0.000 0.198 416 K C 2.321 178.826 176.600 -0.158 0.000 1.042 416 K CA 0.344 56.518 56.287 -0.189 0.000 0.958 416 K CB -0.282 32.153 32.500 -0.108 0.000 0.766 416 K HN 0.288 nan 8.250 nan 0.000 0.474 417 C N 0.877 120.069 119.300 -0.179 0.000 2.403 417 C HA -0.079 4.381 4.460 0.000 0.000 0.277 417 C C 1.169 176.084 174.990 -0.125 0.000 1.248 417 C CA 0.425 59.362 59.018 -0.135 0.000 1.762 417 C CB -0.269 27.374 27.740 -0.162 0.000 2.014 417 C HN 0.094 nan 8.230 nan 0.000 0.486 418 V N 1.035 120.845 119.914 -0.173 0.000 2.347 418 V HA 0.468 4.588 4.120 0.000 0.000 0.280 418 V C 0.287 176.344 176.094 -0.061 0.000 1.021 418 V CA -0.284 61.953 62.300 -0.107 0.000 0.847 418 V CB 0.663 32.410 31.823 -0.125 0.000 0.990 418 V HN 0.514 nan 8.190 nan 0.000 0.444 419 E N 3.044 123.242 120.200 -0.003 0.000 2.652 419 E HA 0.353 4.703 4.350 0.000 0.000 0.255 419 E C 1.553 178.232 176.600 0.133 0.000 0.952 419 E CA 0.724 57.139 56.400 0.025 0.000 0.947 419 E CB -0.279 29.429 29.700 0.012 0.000 0.912 419 E HN 1.974 nan 8.360 nan 0.000 0.489 420 G N 1.824 110.665 108.800 0.068 0.000 2.253 420 G HA2 -0.407 3.553 3.960 0.000 0.000 0.251 420 G HA3 -0.407 3.553 3.960 0.000 0.000 0.251 420 G C 1.381 176.247 174.900 -0.057 0.000 0.998 420 G CA 1.120 46.281 45.100 0.102 0.000 0.621 420 G HN 1.001 nan 8.290 nan 0.000 0.524 421 M N 0.432 119.923 119.600 -0.181 0.000 2.394 421 M HA 0.247 4.727 4.480 0.000 0.000 0.264 421 M C 2.348 178.478 176.300 -0.283 0.000 1.073 421 M CA 1.907 56.997 55.300 -0.350 0.000 1.111 421 M CB -0.025 32.314 32.600 -0.435 0.000 1.401 421 M HN 0.267 nan 8.290 nan 0.000 0.448 422 V N 1.126 120.893 119.914 -0.245 0.000 2.626 422 V HA -0.193 3.927 4.120 0.000 0.000 0.252 422 V C 2.419 178.504 176.094 -0.015 0.000 1.067 422 V CA 2.495 64.693 62.300 -0.171 0.000 1.081 422 V CB -0.597 31.143 31.823 -0.137 0.000 0.686 422 V HN 0.705 nan 8.190 nan 0.000 0.468 423 E N -0.012 120.178 120.200 -0.018 0.000 2.110 423 E HA -0.245 4.105 4.350 0.000 0.000 0.193 423 E C 1.860 178.489 176.600 0.048 0.000 0.988 423 E CA 1.926 58.336 56.400 0.017 0.000 0.804 423 E CB -0.636 29.073 29.700 0.014 0.000 0.745 423 E HN 0.770 nan 8.360 nan 0.000 0.458 424 I N -0.960 119.641 120.570 0.051 0.000 2.202 424 I HA -0.100 4.070 4.170 0.000 0.000 0.242 424 I C 2.439 178.669 176.117 0.190 0.000 1.091 424 I CA 1.077 62.432 61.300 0.092 0.000 1.368 424 I CB -0.269 37.765 38.000 0.058 0.000 1.058 424 I HN 0.166 nan 8.210 nan 0.000 0.410 425 F N 1.597 121.525 119.950 -0.035 0.000 2.087 425 F HA -0.298 4.230 4.527 0.000 0.000 0.299 425 F C 2.350 178.129 175.800 -0.033 0.000 1.100 425 F CA 1.600 59.589 58.000 -0.019 0.000 1.226 425 F CB -0.897 38.098 39.000 -0.009 0.000 0.983 425 F HN 0.157 nan 8.300 nan 0.000 0.479 426 D N -0.595 119.899 120.400 0.156 0.000 2.144 426 D HA -0.165 4.475 4.640 0.000 0.000 0.199 426 D C 2.444 178.745 176.300 0.003 0.000 0.984 426 D CA 1.122 55.157 54.000 0.058 0.000 0.834 426 D CB -0.335 40.488 40.800 0.038 0.000 0.955 426 D HN 0.279 nan 8.370 nan 0.000 0.465 427 M N -0.134 119.471 119.600 0.008 0.000 2.132 427 M HA -0.078 4.402 4.480 0.000 0.000 0.263 427 M C 2.289 178.552 176.300 -0.061 0.000 1.065 427 M CA 0.915 56.197 55.300 -0.030 0.000 1.122 427 M CB -0.171 32.435 32.600 0.010 0.000 1.365 427 M HN -0.015 nan 8.290 nan 0.000 0.411 428 L N 0.067 121.256 121.223 -0.056 0.000 2.046 428 L HA -0.207 4.133 4.340 0.000 0.000 0.208 428 L C 2.357 179.148 176.870 -0.131 0.000 1.077 428 L CA 1.115 55.890 54.840 -0.109 0.000 0.747 428 L CB -0.619 41.341 42.059 -0.165 0.000 0.896 428 L HN 0.303 nan 8.230 nan 0.000 0.432 429 L N -0.489 120.665 121.223 -0.115 0.000 2.046 429 L HA -0.200 4.140 4.340 0.000 0.000 0.208 429 L C 2.878 179.692 176.870 -0.094 0.000 1.077 429 L CA 1.210 55.989 54.840 -0.102 0.000 0.747 429 L CB -0.757 41.265 42.059 -0.062 0.000 0.896 429 L HN 0.240 nan 8.230 nan 0.000 0.432 430 A N -0.484 122.279 122.820 -0.094 0.000 1.933 430 A HA -0.201 4.119 4.320 0.000 0.000 0.218 430 A C 2.358 179.850 177.584 -0.153 0.000 1.175 430 A CA 2.355 54.325 52.037 -0.113 0.000 0.628 430 A CB -0.883 18.043 19.000 -0.123 0.000 0.814 430 A HN 0.416 nan 8.150 nan 0.000 0.444 431 T N -0.848 113.596 114.554 -0.184 0.000 2.777 431 T HA -0.100 4.251 4.350 0.000 0.000 0.266 431 T C 2.255 176.774 174.700 -0.302 0.000 1.040 431 T CA 1.543 63.469 62.100 -0.291 0.000 1.141 431 T CB -0.287 68.419 68.868 -0.270 0.000 0.868 431 T HN 0.503 nan 8.240 nan 0.000 0.444 432 S N 0.818 116.431 115.700 -0.146 0.000 2.368 432 S HA -0.125 4.345 4.470 0.000 0.000 0.225 432 S C 2.363 176.951 174.600 -0.020 0.000 1.030 432 S CA 1.661 59.837 58.200 -0.039 0.000 0.999 432 S CB -0.577 62.584 63.200 -0.065 0.000 0.844 432 S HN 0.456 nan 8.310 nan 0.000 0.459 433 S N 0.688 116.352 115.700 -0.060 0.000 2.382 433 S HA -0.115 4.356 4.470 0.000 0.000 0.228 433 S C 1.996 176.583 174.600 -0.023 0.000 1.027 433 S CA 1.592 59.767 58.200 -0.042 0.000 0.991 433 S CB -0.431 62.737 63.200 -0.053 0.000 0.823 433 S HN 0.610 nan 8.310 nan 0.000 0.469 434 R N -0.282 120.180 120.500 -0.064 0.000 2.081 434 R HA 0.008 4.348 4.340 0.000 0.000 0.235 434 R C 1.801 178.153 176.300 0.088 0.000 1.131 434 R CA 1.862 57.935 56.100 -0.044 0.000 0.960 434 R CB -0.751 29.463 30.300 -0.143 0.000 0.856 434 R HN 0.418 nan 8.270 nan 0.000 0.436 435 F N 0.925 120.894 119.950 0.032 0.000 2.171 435 F HA -0.015 4.513 4.527 0.000 0.000 0.300 435 F C 2.465 178.283 175.800 0.029 0.000 1.090 435 F CA 1.345 59.381 58.000 0.060 0.000 1.293 435 F CB -0.758 38.303 39.000 0.102 0.000 1.013 435 F HN 0.103 nan 8.300 nan 0.000 0.486 436 R N -0.134 120.467 120.500 0.168 0.000 2.073 436 R HA -0.226 4.114 4.340 0.000 0.000 0.234 436 R C 2.221 178.549 176.300 0.047 0.000 1.134 436 R CA 1.752 57.883 56.100 0.053 0.000 0.952 436 R CB -0.448 29.846 30.300 -0.009 0.000 0.850 436 R HN 0.189 nan 8.270 nan 0.000 0.433 437 M N 0.294 119.923 119.600 0.049 0.000 2.202 437 M HA -0.108 4.372 4.480 0.000 0.000 0.262 437 M C 1.756 178.088 176.300 0.055 0.000 1.063 437 M CA 1.724 57.045 55.300 0.036 0.000 1.097 437 M CB 0.053 32.669 32.600 0.026 0.000 1.382 437 M HN 0.195 nan 8.290 nan 0.000 0.413 438 M N -0.523 119.135 119.600 0.097 0.000 2.595 438 M HA 0.070 4.550 4.480 0.000 0.000 0.248 438 M C -0.188 176.164 176.300 0.087 0.000 1.119 438 M CA 0.382 55.745 55.300 0.105 0.000 1.079 438 M CB -0.502 32.201 32.600 0.171 0.000 1.472 438 M HN 0.351 nan 8.290 nan 0.000 0.501 439 N N 1.199 119.944 118.700 0.075 0.000 2.725 439 N HA -0.171 4.569 4.740 0.000 0.000 0.251 439 N C -0.569 174.988 175.510 0.079 0.000 1.031 439 N CA -0.165 52.919 53.050 0.056 0.000 0.720 439 N CB -1.504 37.003 38.487 0.034 0.000 0.930 439 N HN 0.203 nan 8.380 nan 0.000 0.543 440 L N 0.649 121.938 121.223 0.110 0.000 2.578 440 L HA -0.053 4.287 4.340 0.000 0.000 0.279 440 L C 0.499 177.480 176.870 0.186 0.000 1.227 440 L CA 0.945 55.845 54.840 0.100 0.000 0.900 440 L CB 0.481 42.545 42.059 0.009 0.000 1.144 440 L HN 0.154 nan 8.230 nan 0.000 0.496 441 Q N 3.498 123.367 119.800 0.116 0.000 2.227 441 Q HA 0.274 4.614 4.340 0.000 0.000 0.245 441 Q C 1.089 177.123 176.000 0.057 0.000 0.926 441 Q CA 0.391 56.276 55.803 0.136 0.000 0.895 441 Q CB 1.217 29.992 28.738 0.062 0.000 1.230 441 Q HN 0.879 nan 8.270 nan 0.000 0.450 442 G N 1.446 110.307 108.800 0.102 0.000 2.442 442 G HA2 -0.285 3.675 3.960 0.000 0.000 0.219 442 G HA3 -0.285 3.675 3.960 0.000 0.000 0.219 442 G C 0.974 175.797 174.900 -0.130 0.000 1.141 442 G CA 0.840 45.842 45.100 -0.165 0.000 0.763 442 G HN 0.547 nan 8.290 nan 0.000 0.554 443 E N 0.466 120.641 120.200 -0.043 0.000 2.106 443 E HA 0.004 4.354 4.350 0.000 0.000 0.192 443 E C 2.424 178.983 176.600 -0.068 0.000 0.984 443 E CA 1.008 57.386 56.400 -0.036 0.000 0.806 443 E CB -0.086 29.617 29.700 0.004 0.000 0.750 443 E HN 0.590 nan 8.360 nan 0.000 0.458 444 E N -0.204 119.954 120.200 -0.070 0.000 2.072 444 E HA -0.148 4.202 4.350 0.000 0.000 0.190 444 E C 1.780 178.283 176.600 -0.163 0.000 0.982 444 E CA 0.721 57.069 56.400 -0.086 0.000 0.803 444 E CB -0.211 29.456 29.700 -0.056 0.000 0.755 444 E HN 0.228 nan 8.360 nan 0.000 0.453 445 F N 2.011 121.710 119.950 -0.419 0.000 2.091 445 F HA -0.261 4.267 4.527 0.000 0.000 0.299 445 F C 2.202 177.765 175.800 -0.395 0.000 1.103 445 F CA 1.742 59.398 58.000 -0.574 0.000 1.228 445 F CB -0.498 37.797 39.000 -1.175 0.000 0.984 445 F HN -0.072 nan 8.300 nan 0.000 0.477 446 V N -1.703 117.876 119.914 -0.559 0.000 2.515 446 V HA -0.228 3.892 4.120 0.000 0.000 0.250 446 V C 2.387 178.307 176.094 -0.291 0.000 1.058 446 V CA 1.629 63.631 62.300 -0.496 0.000 1.064 446 V CB -1.859 29.845 31.823 -0.198 0.000 0.675 446 V HN 0.534 nan 8.190 nan 0.000 0.461 447 C N 0.406 119.583 119.300 -0.205 0.000 2.432 447 C HA -0.010 4.450 4.460 0.000 0.000 0.277 447 C C 2.759 177.670 174.990 -0.131 0.000 1.249 447 C CA 1.323 60.268 59.018 -0.121 0.000 1.725 447 C CB -1.240 26.454 27.740 -0.077 0.000 2.028 447 C HN 0.608 nan 8.230 nan 0.000 0.477 448 L N 0.667 121.779 121.223 -0.185 0.000 2.046 448 L HA -0.181 4.159 4.340 0.000 0.000 0.208 448 L C 2.640 179.419 176.870 -0.151 0.000 1.077 448 L CA 1.623 56.382 54.840 -0.136 0.000 0.747 448 L CB -0.694 41.297 42.059 -0.114 0.000 0.896 448 L HN 0.394 nan 8.230 nan 0.000 0.432 449 K N -0.213 119.997 120.400 -0.317 0.000 2.057 449 K HA -0.137 4.183 4.320 0.000 0.000 0.206 449 K C 2.269 178.902 176.600 0.055 0.000 1.050 449 K CA 1.481 57.620 56.287 -0.248 0.000 0.935 449 K CB 0.067 32.210 32.500 -0.596 0.000 0.715 449 K HN 0.101 nan 8.250 nan 0.000 0.439 450 S N 0.919 116.675 115.700 0.094 0.000 2.383 450 S HA -0.079 4.391 4.470 0.000 0.000 0.227 450 S C 1.808 176.436 174.600 0.047 0.000 1.026 450 S CA 1.114 59.382 58.200 0.114 0.000 0.981 450 S CB -0.202 63.012 63.200 0.024 0.000 0.818 450 S HN 0.260 nan 8.310 nan 0.000 0.472 451 I N 1.348 121.923 120.570 0.009 0.000 2.163 451 I HA -0.229 3.941 4.170 0.000 0.000 0.243 451 I C 2.023 178.157 176.117 0.028 0.000 1.085 451 I CA 1.264 62.568 61.300 0.007 0.000 1.347 451 I CB -0.415 37.580 38.000 -0.009 0.000 1.044 451 I HN 0.263 nan 8.210 nan 0.000 0.408 452 I N 0.033 120.624 120.570 0.035 0.000 2.163 452 I HA -0.324 3.846 4.170 0.000 0.000 0.243 452 I C 2.537 178.702 176.117 0.080 0.000 1.085 452 I CA 1.307 62.635 61.300 0.047 0.000 1.347 452 I CB -0.331 37.691 38.000 0.037 0.000 1.044 452 I HN 0.251 nan 8.210 nan 0.000 0.408 453 L N 0.697 121.998 121.223 0.130 0.000 2.012 453 L HA -0.207 4.134 4.340 0.000 0.000 0.210 453 L C 2.248 179.198 176.870 0.133 0.000 1.073 453 L CA 1.957 56.887 54.840 0.150 0.000 0.748 453 L CB -0.458 41.681 42.059 0.135 0.000 0.891 453 L HN 0.140 nan 8.230 nan 0.000 0.431 454 L N -0.669 120.615 121.223 0.102 0.000 2.179 454 L HA -0.118 4.222 4.340 0.000 0.000 0.208 454 L C 2.140 179.057 176.870 0.079 0.000 1.096 454 L CA 1.216 56.117 54.840 0.103 0.000 0.779 454 L CB -0.572 41.525 42.059 0.064 0.000 0.922 454 L HN 0.475 nan 8.230 nan 0.000 0.443 455 N N -0.050 118.682 118.700 0.054 0.000 2.398 455 N HA -0.074 4.666 4.740 0.000 0.000 0.188 455 N C 0.658 176.197 175.510 0.048 0.000 1.122 455 N CA -0.133 52.937 53.050 0.033 0.000 0.866 455 N CB 0.406 38.898 38.487 0.008 0.000 0.970 455 N HN 0.066 nan 8.380 nan 0.000 0.462 456 S N 0.082 115.822 115.700 0.067 0.000 2.702 456 S HA 0.264 4.735 4.470 0.000 0.000 0.314 456 S C 0.847 175.485 174.600 0.063 0.000 1.244 456 S CA 0.915 59.149 58.200 0.056 0.000 1.058 456 S CB -0.403 62.843 63.200 0.076 0.000 0.783 456 S HN 0.681 nan 8.310 nan 0.000 0.503 457 G N 3.289 112.105 108.800 0.028 0.000 2.512 457 G HA2 -0.133 3.828 3.960 0.000 0.000 0.240 457 G HA3 -0.133 3.828 3.960 0.000 0.000 0.240 457 G C -0.490 174.455 174.900 0.075 0.000 1.246 457 G CA -0.317 44.812 45.100 0.048 0.000 0.919 457 G HN 1.595 nan 8.290 nan 0.000 0.577 471 E N 0.813 120.985 120.200 -0.047 0.000 2.058 471 E HA -0.104 4.246 4.350 0.000 0.000 0.194 471 E C -0.329 176.193 176.600 -0.130 0.000 0.997 471 E CA 1.015 57.372 56.400 -0.071 0.000 0.801 471 E CB 0.259 29.906 29.700 -0.087 0.000 0.746 471 E HN -0.023 nan 8.360 nan 0.000 0.450 472 K N 1.504 121.798 120.400 -0.176 0.000 2.507 472 K HA 0.127 4.447 4.320 0.000 0.000 0.251 472 K C -1.198 175.353 176.600 -0.081 0.000 0.943 472 K CA -0.705 55.407 56.287 -0.293 0.000 0.794 472 K CB 1.771 33.929 32.500 -0.570 0.000 1.188 472 K HN 0.065 nan 8.250 nan 0.000 0.428 473 D N -0.169 120.248 120.400 0.029 0.000 2.447 473 D HA -0.022 4.619 4.640 0.000 0.000 0.265 473 D C 1.123 177.483 176.300 0.100 0.000 1.250 473 D CA -0.102 53.941 54.000 0.070 0.000 1.046 473 D CB 0.394 41.246 40.800 0.087 0.000 1.095 473 D HN 0.594 nan 8.370 nan 0.000 0.555 474 H N -0.709 118.374 119.070 0.021 0.000 2.319 474 H HA -0.078 4.478 4.556 0.000 0.000 0.299 474 H C 1.799 177.155 175.328 0.047 0.000 1.092 474 H CA 2.026 58.085 56.048 0.019 0.000 1.302 474 H CB -0.262 29.499 29.762 -0.001 0.000 1.373 474 H HN 0.428 nan 8.280 nan 0.000 0.497 475 I N -0.259 120.348 120.570 0.062 0.000 2.163 475 I HA -0.341 3.829 4.170 0.000 0.000 0.243 475 I C 2.569 178.704 176.117 0.029 0.000 1.085 475 I CA 1.597 62.909 61.300 0.020 0.000 1.347 475 I CB -0.494 37.554 38.000 0.081 0.000 1.044 475 I HN 0.446 nan 8.210 nan 0.000 0.408 476 H N 1.860 120.909 119.070 -0.035 0.000 2.352 476 H HA -0.132 4.424 4.556 0.000 0.000 0.299 476 H C 2.395 177.688 175.328 -0.058 0.000 1.097 476 H CA 1.832 57.861 56.048 -0.031 0.000 1.311 476 H CB 0.007 29.761 29.762 -0.013 0.000 1.377 476 H HN 0.248 nan 8.280 nan 0.000 0.504 477 R N -0.476 120.076 120.500 0.085 0.000 2.075 477 R HA -0.069 4.271 4.340 0.000 0.000 0.232 477 R C 2.635 178.899 176.300 -0.059 0.000 1.126 477 R CA 1.284 57.376 56.100 -0.013 0.000 0.963 477 R CB -0.144 30.113 30.300 -0.073 0.000 0.858 477 R HN 0.131 nan 8.270 nan 0.000 0.435 478 V N 1.491 121.314 119.914 -0.153 0.000 2.358 478 V HA -0.210 3.910 4.120 0.000 0.000 0.246 478 V C 2.277 178.335 176.094 -0.060 0.000 1.047 478 V CA 1.563 63.777 62.300 -0.143 0.000 1.035 478 V CB -0.423 31.271 31.823 -0.215 0.000 0.658 478 V HN 0.279 nan 8.190 nan 0.000 0.452 479 L N -0.225 120.979 121.223 -0.031 0.000 2.083 479 L HA -0.194 4.147 4.340 0.000 0.000 0.209 479 L C 2.371 179.240 176.870 -0.002 0.000 1.083 479 L CA 1.479 56.306 54.840 -0.020 0.000 0.752 479 L CB -0.674 41.359 42.059 -0.042 0.000 0.899 479 L HN 0.339 nan 8.230 nan 0.000 0.433 480 D N -0.057 120.363 120.400 0.033 0.000 2.144 480 D HA -0.157 4.483 4.640 0.000 0.000 0.199 480 D C 2.208 178.516 176.300 0.012 0.000 0.984 480 D CA 0.981 55.006 54.000 0.041 0.000 0.834 480 D CB -0.016 40.825 40.800 0.068 0.000 0.955 480 D HN 0.168 nan 8.370 nan 0.000 0.465 481 K N 0.448 120.844 120.400 -0.006 0.000 2.097 481 K HA -0.032 4.288 4.320 0.000 0.000 0.205 481 K C 2.329 178.920 176.600 -0.015 0.000 1.050 481 K CA 0.385 56.662 56.287 -0.017 0.000 0.938 481 K CB -0.237 32.243 32.500 -0.033 0.000 0.718 481 K HN 0.301 nan 8.250 nan 0.000 0.442 482 I N 0.986 121.546 120.570 -0.017 0.000 2.315 482 I HA -0.213 3.957 4.170 0.000 0.000 0.248 482 I C 2.102 178.219 176.117 -0.001 0.000 1.117 482 I CA 1.075 62.366 61.300 -0.015 0.000 1.404 482 I CB -0.585 37.402 38.000 -0.022 0.000 1.071 482 I HN 0.095 nan 8.210 nan 0.000 0.419 483 T N 0.319 114.876 114.554 0.006 0.000 2.684 483 T HA -0.185 4.165 4.350 0.000 0.000 0.267 483 T C 1.508 176.229 174.700 0.034 0.000 1.036 483 T CA 1.664 63.776 62.100 0.020 0.000 1.148 483 T CB -0.364 68.517 68.868 0.022 0.000 0.863 483 T HN 0.313 nan 8.240 nan 0.000 0.436 484 D N 1.014 121.432 120.400 0.030 0.000 2.158 484 D HA -0.092 4.548 4.640 0.000 0.000 0.197 484 D C 2.280 178.614 176.300 0.056 0.000 0.995 484 D CA 1.363 55.387 54.000 0.039 0.000 0.846 484 D CB -0.647 40.163 40.800 0.016 0.000 0.941 484 D HN 0.366 nan 8.370 nan 0.000 0.456 485 T N 0.989 115.562 114.554 0.033 0.000 2.777 485 T HA -0.029 4.321 4.350 0.000 0.000 0.266 485 T C 2.284 177.034 174.700 0.084 0.000 1.040 485 T CA 0.343 62.469 62.100 0.044 0.000 1.141 485 T CB -0.276 68.593 68.868 0.002 0.000 0.868 485 T HN 0.103 nan 8.240 nan 0.000 0.444 486 L N 0.632 121.884 121.223 0.049 0.000 2.012 486 L HA -0.110 4.230 4.340 0.000 0.000 0.210 486 L C 2.524 179.426 176.870 0.053 0.000 1.073 486 L CA 1.090 55.954 54.840 0.041 0.000 0.748 486 L CB -0.530 41.544 42.059 0.025 0.000 0.891 486 L HN 0.248 nan 8.230 nan 0.000 0.431 487 I N -0.708 119.903 120.570 0.068 0.000 2.226 487 I HA -0.332 3.838 4.170 0.000 0.000 0.245 487 I C 2.514 178.669 176.117 0.064 0.000 1.100 487 I CA 1.725 63.063 61.300 0.063 0.000 1.374 487 I CB -1.223 36.827 38.000 0.084 0.000 1.057 487 I HN 0.406 nan 8.210 nan 0.000 0.413 488 H N 1.401 120.474 119.070 0.006 0.000 2.319 488 H HA -0.174 4.382 4.556 0.000 0.000 0.297 488 H C 2.274 177.601 175.328 -0.002 0.000 1.097 488 H CA 1.908 57.957 56.048 0.002 0.000 1.285 488 H CB -0.249 29.515 29.762 0.002 0.000 1.368 488 H HN 0.194 nan 8.280 nan 0.000 0.495 489 L N -0.536 120.697 121.223 0.017 0.000 2.042 489 L HA -0.239 4.101 4.340 0.000 0.000 0.210 489 L C 2.701 179.524 176.870 -0.077 0.000 1.076 489 L CA 1.772 56.587 54.840 -0.041 0.000 0.749 489 L CB -0.375 41.700 42.059 0.026 0.000 0.893 489 L HN 0.436 nan 8.230 nan 0.000 0.432 490 M N -1.005 118.567 119.600 -0.048 0.000 2.132 490 M HA -0.161 4.319 4.480 0.000 0.000 0.263 490 M C 2.540 178.794 176.300 -0.077 0.000 1.065 490 M CA 1.756 57.027 55.300 -0.049 0.000 1.122 490 M CB -0.516 32.065 32.600 -0.031 0.000 1.365 490 M HN 0.304 nan 8.290 nan 0.000 0.411 491 A N 0.580 123.341 122.820 -0.097 0.000 1.908 491 A HA -0.225 4.095 4.320 0.000 0.000 0.218 491 A C 2.166 179.671 177.584 -0.132 0.000 1.181 491 A CA 2.095 54.068 52.037 -0.106 0.000 0.627 491 A CB -0.705 18.236 19.000 -0.098 0.000 0.818 491 A HN 0.472 nan 8.150 nan 0.000 0.445 492 K N -0.385 119.890 120.400 -0.207 0.000 2.148 492 K HA 0.020 4.340 4.320 0.000 0.000 0.204 492 K C 1.785 178.322 176.600 -0.105 0.000 1.050 492 K CA 1.009 57.179 56.287 -0.194 0.000 0.942 492 K CB -0.258 32.062 32.500 -0.300 0.000 0.724 492 K HN 0.366 nan 8.250 nan 0.000 0.446 493 A N 0.142 122.911 122.820 -0.086 0.000 2.235 493 A HA 0.154 4.474 4.320 0.000 0.000 0.208 493 A C 1.287 178.845 177.584 -0.043 0.000 1.172 493 A CA 0.916 52.923 52.037 -0.050 0.000 0.786 493 A CB -0.438 18.540 19.000 -0.037 0.000 0.804 493 A HN 0.566 nan 8.150 nan 0.000 0.479 494 G N -2.024 106.745 108.800 -0.052 0.000 2.141 494 G HA2 -0.159 3.801 3.960 0.000 0.000 0.231 494 G HA3 -0.159 3.801 3.960 0.000 0.000 0.231 494 G C -0.103 174.772 174.900 -0.042 0.000 0.984 494 G CA 0.068 45.142 45.100 -0.042 0.000 0.660 494 G HN 0.325 nan 8.290 nan 0.000 0.525 495 L N 2.206 123.400 121.223 -0.049 0.000 2.456 495 L HA 0.505 4.845 4.340 0.000 0.000 0.272 495 L C 1.728 178.560 176.870 -0.064 0.000 1.189 495 L CA 0.833 55.642 54.840 -0.051 0.000 0.846 495 L CB 0.636 42.663 42.059 -0.053 0.000 1.111 495 L HN 0.455 nan 8.230 nan 0.000 0.475 496 T N -0.215 114.302 114.554 -0.062 0.000 2.766 496 T HA 0.233 4.583 4.350 0.000 0.000 0.295 496 T C 1.454 176.080 174.700 -0.122 0.000 1.024 496 T CA -0.532 61.527 62.100 -0.069 0.000 1.018 496 T CB 0.395 69.234 68.868 -0.049 0.000 1.002 496 T HN 0.441 nan 8.240 nan 0.000 0.532 497 L N 0.399 121.541 121.223 -0.135 0.000 2.046 497 L HA -0.124 4.216 4.340 0.000 0.000 0.208 497 L C 3.267 179.879 176.870 -0.430 0.000 1.077 497 L CA 1.730 56.406 54.840 -0.275 0.000 0.747 497 L CB -0.610 41.372 42.059 -0.128 0.000 0.896 497 L HN 0.864 nan 8.230 nan 0.000 0.432 498 Q N -0.104 119.594 119.800 -0.170 0.000 2.061 498 Q HA -0.284 4.056 4.340 0.000 0.000 0.204 498 Q C 2.208 178.156 176.000 -0.087 0.000 0.984 498 Q CA 1.835 57.594 55.803 -0.072 0.000 0.846 498 Q CB -0.021 28.716 28.738 -0.002 0.000 0.902 498 Q HN 0.542 nan 8.270 nan 0.000 0.421 499 Q N -0.191 119.555 119.800 -0.090 0.000 2.124 499 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 499 Q C 2.180 178.133 176.000 -0.078 0.000 0.977 499 Q CA 1.722 57.489 55.803 -0.060 0.000 0.850 499 Q CB -0.008 28.701 28.738 -0.048 0.000 0.901 499 Q HN 0.504 nan 8.270 nan 0.000 0.429 500 Q N -0.456 119.247 119.800 -0.163 0.000 2.020 500 Q HA -0.186 4.155 4.340 0.000 0.000 0.202 500 Q C 2.020 177.968 176.000 -0.086 0.000 0.982 500 Q CA 1.380 57.092 55.803 -0.153 0.000 0.838 500 Q CB -0.110 28.488 28.738 -0.233 0.000 0.899 500 Q HN 0.579 nan 8.270 nan 0.000 0.423 501 H N 0.483 119.561 119.070 0.013 0.000 2.389 501 H HA -0.074 4.482 4.556 0.000 0.000 0.299 501 H C 1.956 177.293 175.328 0.015 0.000 1.081 501 H CA 1.211 57.267 56.048 0.014 0.000 1.345 501 H CB -0.185 29.584 29.762 0.012 0.000 1.393 501 H HN 0.392 nan 8.280 nan 0.000 0.520 502 Q N 0.472 120.332 119.800 0.100 0.000 2.084 502 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 502 Q C 2.516 178.550 176.000 0.057 0.000 0.978 502 Q CA 1.073 56.917 55.803 0.068 0.000 0.844 502 Q CB 0.046 28.809 28.738 0.043 0.000 0.898 502 Q HN 0.341 nan 8.270 nan 0.000 0.426 503 R N 0.425 120.952 120.500 0.045 0.000 2.090 503 R HA -0.122 4.218 4.340 0.000 0.000 0.228 503 R C 2.243 178.579 176.300 0.060 0.000 1.110 503 R CA 0.626 56.755 56.100 0.049 0.000 0.973 503 R CB -0.175 30.144 30.300 0.033 0.000 0.869 503 R HN 0.200 nan 8.270 nan 0.000 0.440 504 L N 0.982 122.242 121.223 0.062 0.000 2.013 504 L HA -0.149 4.191 4.340 0.000 0.000 0.212 504 L C 2.273 179.179 176.870 0.060 0.000 1.073 504 L CA 2.323 57.202 54.840 0.065 0.000 0.753 504 L CB -0.719 41.389 42.059 0.082 0.000 0.890 504 L HN 0.260 nan 8.230 nan 0.000 0.432 505 A N -1.202 121.655 122.820 0.061 0.000 1.877 505 A HA -0.276 4.044 4.320 0.000 0.000 0.216 505 A C 2.176 179.787 177.584 0.044 0.000 1.186 505 A CA 1.900 53.964 52.037 0.044 0.000 0.620 505 A CB -0.655 18.370 19.000 0.042 0.000 0.822 505 A HN 0.668 nan 8.150 nan 0.000 0.443 506 Q N -0.326 119.508 119.800 0.057 0.000 2.061 506 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 506 Q C 2.115 178.172 176.000 0.095 0.000 0.984 506 Q CA 1.632 57.476 55.803 0.069 0.000 0.846 506 Q CB -0.384 28.401 28.738 0.078 0.000 0.902 506 Q HN 0.681 nan 8.270 nan 0.000 0.421 507 L N 0.161 121.454 121.223 0.115 0.000 2.017 507 L HA -0.210 4.131 4.340 0.000 0.000 0.208 507 L C 2.301 179.244 176.870 0.122 0.000 1.073 507 L CA 1.060 55.999 54.840 0.164 0.000 0.745 507 L CB -0.467 41.669 42.059 0.129 0.000 0.894 507 L HN 0.284 nan 8.230 nan 0.000 0.432 508 L N -0.642 120.620 121.223 0.064 0.000 2.141 508 L HA -0.194 4.146 4.340 0.000 0.000 0.209 508 L C 2.492 179.356 176.870 -0.010 0.000 1.094 508 L CA 0.833 55.690 54.840 0.029 0.000 0.763 508 L CB -0.390 41.676 42.059 0.012 0.000 0.908 508 L HN 0.295 nan 8.230 nan 0.000 0.437 509 L N -0.278 120.930 121.223 -0.025 0.000 2.131 509 L HA -0.213 4.127 4.340 0.000 0.000 0.210 509 L C 2.452 179.193 176.870 -0.215 0.000 1.092 509 L CA 1.254 56.025 54.840 -0.114 0.000 0.759 509 L CB -0.349 41.661 42.059 -0.082 0.000 0.903 509 L HN 0.243 nan 8.230 nan 0.000 0.435 510 I N -0.236 120.299 120.570 -0.057 0.000 2.454 510 I HA -0.299 3.871 4.170 0.000 0.000 0.254 510 I C 2.326 178.436 176.117 -0.010 0.000 1.156 510 I CA 1.064 62.362 61.300 -0.004 0.000 1.433 510 I CB -0.192 37.831 38.000 0.038 0.000 1.082 510 I HN 0.244 nan 8.210 nan 0.000 0.432 511 L N -0.311 120.918 121.223 0.010 0.000 2.131 511 L HA -0.197 4.143 4.340 0.000 0.000 0.210 511 L C 2.626 179.479 176.870 -0.029 0.000 1.092 511 L CA 1.003 55.854 54.840 0.019 0.000 0.759 511 L CB -0.677 41.397 42.059 0.025 0.000 0.903 511 L HN 0.191 nan 8.230 nan 0.000 0.435 512 S N -1.243 114.384 115.700 -0.121 0.000 2.368 512 S HA -0.169 4.301 4.470 0.000 0.000 0.225 512 S C 1.886 176.447 174.600 -0.066 0.000 1.030 512 S CA 0.981 59.100 58.200 -0.134 0.000 0.999 512 S CB -0.333 62.726 63.200 -0.234 0.000 0.844 512 S HN 0.479 nan 8.310 nan 0.000 0.459 513 H N 0.814 119.882 119.070 -0.002 0.000 2.389 513 H HA 0.097 4.653 4.556 0.000 0.000 0.299 513 H C 2.115 177.463 175.328 0.033 0.000 1.081 513 H CA 0.914 56.958 56.048 -0.007 0.000 1.345 513 H CB -0.543 29.179 29.762 -0.066 0.000 1.393 513 H HN 0.377 nan 8.280 nan 0.000 0.520 514 I N 0.561 121.205 120.570 0.123 0.000 2.315 514 I HA -0.235 3.935 4.170 0.000 0.000 0.248 514 I C 2.783 178.930 176.117 0.050 0.000 1.117 514 I CA 0.958 62.303 61.300 0.075 0.000 1.404 514 I CB -0.087 37.955 38.000 0.070 0.000 1.071 514 I HN 0.046 nan 8.210 nan 0.000 0.419 515 R N 0.568 121.097 120.500 0.047 0.000 2.083 515 R HA -0.263 4.077 4.340 0.000 0.000 0.237 515 R C 2.347 178.671 176.300 0.039 0.000 1.137 515 R CA 1.971 58.084 56.100 0.022 0.000 0.951 515 R CB -0.765 29.547 30.300 0.020 0.000 0.851 515 R HN 0.415 nan 8.270 nan 0.000 0.434 516 H N -0.519 118.554 119.070 0.005 0.000 2.319 516 H HA -0.069 4.487 4.556 0.000 0.000 0.299 516 H C 1.877 177.204 175.328 -0.001 0.000 1.092 516 H CA 2.667 58.723 56.048 0.013 0.000 1.302 516 H CB -0.074 29.719 29.762 0.051 0.000 1.373 516 H HN 0.191 nan 8.280 nan 0.000 0.497 517 M N -0.960 118.694 119.600 0.090 0.000 2.117 517 M HA -0.185 4.295 4.480 0.000 0.000 0.262 517 M C 2.669 178.934 176.300 -0.058 0.000 1.065 517 M CA 1.615 56.927 55.300 0.020 0.000 1.114 517 M CB -0.257 32.370 32.600 0.045 0.000 1.361 517 M HN 0.313 nan 8.290 nan 0.000 0.408 518 S N 0.765 116.421 115.700 -0.073 0.000 2.359 518 S HA -0.164 4.306 4.470 0.000 0.000 0.224 518 S C 1.649 176.158 174.600 -0.152 0.000 1.035 518 S CA 1.649 59.766 58.200 -0.139 0.000 1.018 518 S CB -0.315 62.785 63.200 -0.165 0.000 0.876 518 S HN 0.443 nan 8.310 nan 0.000 0.448 519 N N 1.411 120.024 118.700 -0.144 0.000 2.120 519 N HA -0.048 4.693 4.740 0.000 0.000 0.188 519 N C 1.683 177.109 175.510 -0.139 0.000 1.024 519 N CA 1.073 54.036 53.050 -0.145 0.000 0.852 519 N CB -0.347 38.048 38.487 -0.153 0.000 1.003 519 N HN 0.382 nan 8.380 nan 0.000 0.424 520 K N 0.532 120.825 120.400 -0.178 0.000 2.097 520 K HA 0.012 4.332 4.320 0.000 0.000 0.206 520 K C 2.072 178.651 176.600 -0.035 0.000 1.049 520 K CA 0.926 57.143 56.287 -0.117 0.000 0.933 520 K CB -0.935 31.487 32.500 -0.131 0.000 0.717 520 K HN 0.257 nan 8.250 nan 0.000 0.442 521 G N 1.415 110.186 108.800 -0.049 0.000 2.421 521 G HA2 -0.228 3.732 3.960 0.000 0.000 0.216 521 G HA3 -0.228 3.732 3.960 0.000 0.000 0.216 521 G C 1.542 176.455 174.900 0.021 0.000 1.171 521 G CA 0.642 45.733 45.100 -0.015 0.000 0.775 521 G HN 0.106 nan 8.290 nan 0.000 0.543 522 M N 0.522 120.095 119.600 -0.044 0.000 2.159 522 M HA 0.003 4.483 4.480 0.000 0.000 0.263 522 M C 2.283 178.598 176.300 0.025 0.000 1.063 522 M CA 0.929 56.217 55.300 -0.020 0.000 1.110 522 M CB -1.159 31.395 32.600 -0.075 0.000 1.374 522 M HN 0.366 nan 8.290 nan 0.000 0.411 523 E N -0.638 119.569 120.200 0.012 0.000 2.049 523 E HA -0.265 4.086 4.350 0.000 0.000 0.198 523 E C 2.135 178.766 176.600 0.052 0.000 1.007 523 E CA 1.349 57.761 56.400 0.022 0.000 0.809 523 E CB -0.312 29.392 29.700 0.008 0.000 0.749 523 E HN 0.527 nan 8.360 nan 0.000 0.450 524 H N 0.709 119.771 119.070 -0.012 0.000 2.353 524 H HA -0.094 4.462 4.556 0.000 0.000 0.300 524 H C 2.270 177.605 175.328 0.012 0.000 1.090 524 H CA 1.245 57.292 56.048 -0.002 0.000 1.327 524 H CB -0.081 29.680 29.762 -0.001 0.000 1.383 524 H HN 0.132 nan 8.280 nan 0.000 0.508 525 L N -0.287 121.036 121.223 0.167 0.000 2.046 525 L HA -0.218 4.122 4.340 0.000 0.000 0.208 525 L C 3.369 180.268 176.870 0.049 0.000 1.077 525 L CA 1.786 56.700 54.840 0.124 0.000 0.747 525 L CB -1.182 40.979 42.059 0.170 0.000 0.896 525 L HN 0.363 nan 8.230 nan 0.000 0.432 526 Y N -0.243 120.081 120.300 0.041 0.000 2.242 526 Y HA -0.239 4.312 4.550 0.000 0.000 0.291 526 Y C 2.838 178.730 175.900 -0.014 0.000 1.137 526 Y CA 1.738 59.851 58.100 0.022 0.000 1.181 526 Y CB -1.153 37.322 38.460 0.025 0.000 0.989 526 Y HN 0.417 nan 8.280 nan 0.000 0.527 527 S N 0.109 115.781 115.700 -0.047 0.000 2.453 527 S HA -0.188 4.282 4.470 0.000 0.000 0.231 527 S C 1.871 176.408 174.600 -0.104 0.000 1.005 527 S CA 1.525 59.679 58.200 -0.076 0.000 0.949 527 S CB -0.834 62.307 63.200 -0.098 0.000 0.774 527 S HN 0.911 nan 8.310 nan 0.000 0.510 528 M N -0.282 119.239 119.600 -0.131 0.000 2.510 528 M HA 0.396 4.876 4.480 0.000 0.000 0.256 528 M C 1.009 177.279 176.300 -0.050 0.000 1.132 528 M CA 0.278 55.508 55.300 -0.117 0.000 1.105 528 M CB -0.623 31.877 32.600 -0.168 0.000 1.375 528 M HN 0.245 nan 8.290 nan 0.000 0.477 529 K N 0.000 120.384 120.400 -0.026 0.000 2.780 529 K HA 0.000 4.320 4.320 0.000 0.000 0.191 529 K CA 0.000 56.284 56.287 -0.004 0.000 0.838 529 K CB 0.000 32.508 32.500 0.013 0.000 1.064 529 K HN 0.000 nan 8.250 nan 0.000 0.543