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 1x7r_1_A DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEXXXXX XXSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPVKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LYDLLLEMLD AH 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.896 176.870 0.043 0.000 1.165 306 L CA 0.000 54.868 54.840 0.047 0.000 0.813 306 L CB 0.000 42.087 42.059 0.047 0.000 0.961 307 A N 3.054 125.905 122.820 0.053 0.000 2.032 307 A HA -0.102 4.222 4.320 0.007 0.000 0.221 307 A C 1.710 179.302 177.584 0.013 0.000 1.165 307 A CA 1.823 53.874 52.037 0.023 0.000 0.645 307 A CB -0.417 18.590 19.000 0.011 0.000 0.807 307 A HN 0.699 nan 8.150 nan 0.000 0.453 308 L N -0.411 120.831 121.223 0.032 0.000 2.456 308 L HA -0.100 4.244 4.340 0.007 0.000 0.224 308 L C 2.299 179.180 176.870 0.019 0.000 1.148 308 L CA 0.995 55.848 54.840 0.023 0.000 0.825 308 L CB -0.223 41.863 42.059 0.044 0.000 0.937 308 L HN 0.319 nan 8.230 nan 0.000 0.450 309 S N -0.678 115.034 115.700 0.019 0.000 2.456 309 S HA 0.161 4.635 4.470 0.007 0.000 0.224 309 S C 0.936 175.540 174.600 0.006 0.000 1.035 309 S CA -0.238 57.971 58.200 0.014 0.000 0.940 309 S CB 0.036 63.245 63.200 0.014 0.000 0.799 309 S HN 0.161 nan 8.310 nan 0.000 0.508 310 L N 2.995 124.218 121.223 0.001 0.000 2.573 310 L HA 0.005 4.349 4.340 0.007 0.000 0.290 310 L C 1.204 178.066 176.870 -0.013 0.000 1.247 310 L CA -0.052 54.783 54.840 -0.009 0.000 0.876 310 L CB -0.167 41.882 42.059 -0.018 0.000 1.123 310 L HN 0.281 nan 8.230 nan 0.000 0.505 311 T N -0.502 114.040 114.554 -0.020 0.000 2.862 311 T HA 0.470 4.824 4.350 0.007 0.000 0.276 311 T C 1.124 175.785 174.700 -0.065 0.000 0.974 311 T CA -0.265 61.821 62.100 -0.024 0.000 0.966 311 T CB 1.611 70.469 68.868 -0.017 0.000 1.072 311 T HN 0.622 nan 8.240 nan 0.000 0.538 312 A N 0.959 123.716 122.820 -0.105 0.000 1.892 312 A HA -0.119 4.205 4.320 0.007 0.000 0.218 312 A C 2.015 179.450 177.584 -0.248 0.000 1.188 312 A CA 1.987 53.892 52.037 -0.221 0.000 0.631 312 A CB -1.175 17.540 19.000 -0.475 0.000 0.822 312 A HN 0.915 nan 8.150 nan 0.000 0.447 313 D N -0.500 119.750 120.400 -0.250 0.000 2.144 313 D HA -0.126 4.518 4.640 0.007 0.000 0.200 313 D C 2.159 178.403 176.300 -0.093 0.000 0.978 313 D CA 1.367 55.267 54.000 -0.167 0.000 0.833 313 D CB -0.443 40.288 40.800 -0.115 0.000 0.961 313 D HN 0.666 nan 8.370 nan 0.000 0.470 314 Q N -0.383 119.373 119.800 -0.072 0.000 2.224 314 Q HA -0.081 4.263 4.340 0.007 0.000 0.203 314 Q C 2.014 177.985 176.000 -0.047 0.000 0.970 314 Q CA 0.715 56.491 55.803 -0.045 0.000 0.865 314 Q CB -0.066 28.653 28.738 -0.031 0.000 0.922 314 Q HN 0.188 nan 8.270 nan 0.000 0.445 315 M N 0.300 119.863 119.600 -0.062 0.000 2.064 315 M HA -0.122 4.362 4.480 0.007 0.000 0.260 315 M C 1.949 178.213 176.300 -0.059 0.000 1.073 315 M CA 1.551 56.816 55.300 -0.058 0.000 1.124 315 M CB -0.322 32.238 32.600 -0.066 0.000 1.326 315 M HN -0.022 nan 8.290 nan 0.000 0.410 316 V N 0.405 120.274 119.914 -0.075 0.000 2.295 316 V HA -0.265 3.859 4.120 0.007 0.000 0.246 316 V C 2.620 178.687 176.094 -0.044 0.000 1.049 316 V CA 2.093 64.353 62.300 -0.067 0.000 1.024 316 V CB -1.668 30.105 31.823 -0.083 0.000 0.648 316 V HN 0.778 nan 8.190 nan 0.000 0.447 317 S N 1.358 117.034 115.700 -0.041 0.000 2.370 317 S HA -0.225 4.249 4.470 0.007 0.000 0.226 317 S C 2.106 176.700 174.600 -0.011 0.000 1.033 317 S CA 1.660 59.847 58.200 -0.022 0.000 1.011 317 S CB -0.678 62.510 63.200 -0.021 0.000 0.852 317 S HN 0.608 nan 8.310 nan 0.000 0.457 318 A N 2.083 124.893 122.820 -0.017 0.000 1.877 318 A HA 0.134 4.458 4.320 0.007 0.000 0.216 318 A C 2.409 179.993 177.584 0.000 0.000 1.186 318 A CA 1.495 53.525 52.037 -0.011 0.000 0.620 318 A CB -0.955 18.032 19.000 -0.022 0.000 0.822 318 A HN 0.549 nan 8.150 nan 0.000 0.443 319 L N -0.612 120.608 121.223 -0.006 0.000 2.012 319 L HA -0.206 4.138 4.340 0.007 0.000 0.210 319 L C 2.586 179.489 176.870 0.054 0.000 1.073 319 L CA 1.240 56.094 54.840 0.024 0.000 0.748 319 L CB -0.561 41.494 42.059 -0.007 0.000 0.891 319 L HN 0.386 nan 8.230 nan 0.000 0.431 320 L N -0.439 120.796 121.223 0.020 0.000 2.131 320 L HA -0.251 4.093 4.340 0.007 0.000 0.210 320 L C 2.068 178.967 176.870 0.048 0.000 1.092 320 L CA 1.333 56.190 54.840 0.030 0.000 0.759 320 L CB -0.484 41.584 42.059 0.015 0.000 0.903 320 L HN 0.310 nan 8.230 nan 0.000 0.435 321 D N -0.213 120.212 120.400 0.043 0.000 2.277 321 D HA -0.065 4.578 4.640 0.007 0.000 0.208 321 D C 1.853 178.195 176.300 0.069 0.000 0.962 321 D CA 0.845 54.872 54.000 0.045 0.000 0.865 321 D CB 0.275 41.093 40.800 0.030 0.000 0.939 321 D HN 0.218 nan 8.370 nan 0.000 0.510 322 A N -0.005 122.875 122.820 0.100 0.000 2.275 322 A HA 0.081 4.405 4.320 0.007 0.000 0.212 322 A C 0.687 178.436 177.584 0.275 0.000 1.201 322 A CA -0.096 52.038 52.037 0.163 0.000 0.843 322 A CB -0.106 18.971 19.000 0.128 0.000 0.873 322 A HN 0.011 nan 8.150 nan 0.000 0.492 323 E N 1.623 121.926 120.200 0.171 0.000 2.452 323 E HA 0.135 4.489 4.350 0.007 0.000 0.261 323 E C -2.232 174.406 176.600 0.062 0.000 0.987 323 E CA -1.210 55.244 56.400 0.090 0.000 0.926 323 E CB 0.102 29.837 29.700 0.057 0.000 0.934 323 E HN 0.265 nan 8.360 nan 0.000 0.452 324 P HA 0.109 nan 4.420 nan 0.000 0.270 324 P C -2.245 175.007 177.300 -0.080 0.000 1.223 324 P CA -0.819 62.273 63.100 -0.013 0.000 0.785 324 P CB -0.200 31.479 31.700 -0.034 0.000 0.923 325 P HA 0.189 nan 4.420 nan 0.000 0.274 325 P C -0.378 176.817 177.300 -0.176 0.000 1.246 325 P CA -0.144 62.848 63.100 -0.180 0.000 0.795 325 P CB 0.539 32.091 31.700 -0.248 0.000 1.006 326 I N 1.700 122.201 120.570 -0.115 0.000 2.471 326 I HA 0.164 4.338 4.170 0.007 0.000 0.286 326 I C 0.727 176.762 176.117 -0.138 0.000 1.079 326 I CA -0.037 61.180 61.300 -0.138 0.000 1.398 326 I CB -0.411 37.506 38.000 -0.138 0.000 1.403 326 I HN 0.216 nan 8.210 nan 0.000 0.530 327 L N 7.042 128.166 121.223 -0.164 0.000 2.334 327 L HA 0.434 4.778 4.340 0.007 0.000 0.273 327 L C -0.824 175.923 176.870 -0.204 0.000 1.013 327 L CA -0.908 53.893 54.840 -0.066 0.000 0.816 327 L CB 1.564 43.630 42.059 0.010 0.000 1.278 327 L HN 0.336 nan 8.230 nan 0.000 0.431 328 Y N -0.032 120.269 120.300 0.001 0.000 2.361 328 Y HA 0.237 4.790 4.550 0.005 0.000 0.332 328 Y C 0.769 176.672 175.900 0.006 0.000 1.101 328 Y CA -0.547 57.555 58.100 0.003 0.000 1.137 328 Y CB 1.824 40.283 38.460 -0.001 0.000 1.207 328 Y HN 0.550 nan 8.280 nan 0.000 0.463 329 S N 1.984 117.769 115.700 0.142 0.000 2.531 329 S HA 0.477 4.951 4.470 0.007 0.000 0.279 329 S C -0.578 174.070 174.600 0.079 0.000 1.305 329 S CA -0.576 57.670 58.200 0.078 0.000 1.058 329 S CB 0.560 63.787 63.200 0.046 0.000 0.899 329 S HN 0.732 nan 8.310 nan 0.000 0.493 339 E N 0.439 120.633 120.200 -0.011 0.000 2.107 339 E HA 0.010 4.364 4.350 0.007 0.000 0.191 339 E C 2.030 178.629 176.600 -0.003 0.000 0.982 339 E CA 1.225 57.619 56.400 -0.009 0.000 0.809 339 E CB -0.463 29.233 29.700 -0.008 0.000 0.756 339 E HN 0.679 nan 8.360 nan 0.000 0.459 340 A N 0.401 123.219 122.820 -0.004 0.000 1.897 340 A HA -0.130 4.194 4.320 0.007 0.000 0.215 340 A C 2.292 179.880 177.584 0.007 0.000 1.181 340 A CA 1.593 53.630 52.037 -0.001 0.000 0.620 340 A CB -0.709 18.288 19.000 -0.007 0.000 0.821 340 A HN 0.318 nan 8.150 nan 0.000 0.443 341 S N -1.078 114.625 115.700 0.004 0.000 2.368 341 S HA -0.206 4.268 4.470 0.007 0.000 0.225 341 S C 2.059 176.662 174.600 0.006 0.000 1.030 341 S CA 2.006 60.211 58.200 0.008 0.000 0.999 341 S CB -0.386 62.816 63.200 0.003 0.000 0.844 341 S HN 0.493 nan 8.310 nan 0.000 0.459 342 M N 1.252 120.849 119.600 -0.005 0.000 2.077 342 M HA 0.076 4.560 4.480 0.007 0.000 0.261 342 M C 1.890 178.185 176.300 -0.008 0.000 1.070 342 M CA 1.744 57.032 55.300 -0.021 0.000 1.125 342 M CB -0.576 32.004 32.600 -0.034 0.000 1.339 342 M HN 0.246 nan 8.290 nan 0.000 0.409 343 M N -0.225 119.386 119.600 0.018 0.000 2.149 343 M HA -0.045 4.439 4.480 0.007 0.000 0.261 343 M C 2.238 178.584 176.300 0.077 0.000 1.064 343 M CA 1.696 57.026 55.300 0.050 0.000 1.102 343 M CB -2.237 30.393 32.600 0.049 0.000 1.369 343 M HN 0.508 nan 8.290 nan 0.000 0.408 344 G N -0.090 108.754 108.800 0.074 0.000 2.402 344 G HA2 -0.153 3.811 3.960 0.007 0.000 0.216 344 G HA3 -0.153 3.811 3.960 0.007 0.000 0.216 344 G C 1.737 176.716 174.900 0.131 0.000 1.162 344 G CA 0.351 45.534 45.100 0.140 0.000 0.777 344 G HN 0.376 nan 8.290 nan 0.000 0.539 345 L N -0.045 121.205 121.223 0.044 0.000 2.012 345 L HA -0.060 4.284 4.340 0.007 0.000 0.210 345 L C 2.966 179.809 176.870 -0.045 0.000 1.073 345 L CA 0.903 55.738 54.840 -0.009 0.000 0.748 345 L CB -0.295 41.732 42.059 -0.053 0.000 0.891 345 L HN 0.216 nan 8.230 nan 0.000 0.431 346 L N -0.977 120.208 121.223 -0.063 0.000 2.027 346 L HA -0.165 4.179 4.340 0.007 0.000 0.206 346 L C 2.798 179.690 176.870 0.037 0.000 1.074 346 L CA 1.842 56.642 54.840 -0.067 0.000 0.745 346 L CB -1.228 40.790 42.059 -0.068 0.000 0.898 346 L HN 0.449 nan 8.230 nan 0.000 0.433 347 T N -3.154 111.457 114.554 0.094 0.000 2.867 347 T HA -0.192 4.162 4.350 0.007 0.000 0.268 347 T C 1.757 176.422 174.700 -0.059 0.000 1.057 347 T CA 1.339 63.524 62.100 0.141 0.000 1.136 347 T CB -0.494 68.545 68.868 0.284 0.000 0.874 347 T HN 0.280 nan 8.240 nan 0.000 0.466 348 N N 0.992 119.581 118.700 -0.186 0.000 2.142 348 N HA -0.082 4.662 4.740 0.007 0.000 0.186 348 N C 1.949 177.256 175.510 -0.339 0.000 1.023 348 N CA 1.270 53.922 53.050 -0.663 0.000 0.852 348 N CB -0.328 37.971 38.487 -0.314 0.000 0.998 348 N HN 0.365 nan 8.380 nan 0.000 0.424 349 L N 1.449 122.594 121.223 -0.131 0.000 2.056 349 L HA 0.026 4.370 4.340 0.007 0.000 0.207 349 L C 2.380 179.246 176.870 -0.006 0.000 1.078 349 L CA 1.839 56.655 54.840 -0.040 0.000 0.749 349 L CB -1.029 41.043 42.059 0.022 0.000 0.901 349 L HN 0.173 nan 8.230 nan 0.000 0.433 350 A N -0.788 122.046 122.820 0.025 0.000 1.902 350 A HA -0.288 4.036 4.320 0.007 0.000 0.217 350 A C 2.088 179.679 177.584 0.012 0.000 1.181 350 A CA 1.888 53.979 52.037 0.089 0.000 0.623 350 A CB -1.070 18.043 19.000 0.189 0.000 0.818 350 A HN 0.589 nan 8.150 nan 0.000 0.443 351 D N -0.897 119.446 120.400 -0.094 0.000 2.104 351 D HA -0.168 4.476 4.640 0.007 0.000 0.194 351 D C 2.195 178.429 176.300 -0.111 0.000 0.994 351 D CA 1.542 55.458 54.000 -0.141 0.000 0.830 351 D CB -0.051 40.586 40.800 -0.272 0.000 0.959 351 D HN 0.444 nan 8.370 nan 0.000 0.452 352 R N 0.032 120.468 120.500 -0.108 0.000 2.092 352 R HA -0.037 4.307 4.340 0.007 0.000 0.231 352 R C 2.363 178.680 176.300 0.028 0.000 1.119 352 R CA 1.168 57.239 56.100 -0.048 0.000 0.970 352 R CB -0.163 30.125 30.300 -0.021 0.000 0.864 352 R HN 0.353 nan 8.270 nan 0.000 0.440 353 E N 0.722 120.960 120.200 0.063 0.000 2.150 353 E HA -0.155 4.199 4.350 0.007 0.000 0.193 353 E C 2.002 178.657 176.600 0.090 0.000 0.985 353 E CA 0.787 57.259 56.400 0.120 0.000 0.814 353 E CB -0.040 29.718 29.700 0.097 0.000 0.752 353 E HN 0.287 nan 8.360 nan 0.000 0.466 354 L N 0.477 121.723 121.223 0.038 0.000 2.079 354 L HA -0.207 4.137 4.340 0.007 0.000 0.210 354 L C 2.413 179.276 176.870 -0.012 0.000 1.081 354 L CA 0.716 55.568 54.840 0.020 0.000 0.752 354 L CB -0.345 41.677 42.059 -0.060 0.000 0.896 354 L HN 0.055 nan 8.230 nan 0.000 0.433 355 V N -0.890 118.970 119.914 -0.090 0.000 2.295 355 V HA -0.317 3.806 4.120 0.007 0.000 0.246 355 V C 2.444 178.434 176.094 -0.173 0.000 1.049 355 V CA 1.739 63.934 62.300 -0.175 0.000 1.024 355 V CB -0.785 30.848 31.823 -0.315 0.000 0.648 355 V HN 0.484 nan 8.190 nan 0.000 0.447 356 H N -1.223 117.874 119.070 0.046 0.000 2.462 356 H HA -0.001 4.558 4.556 0.005 0.000 0.292 356 H C 2.153 177.549 175.328 0.115 0.000 1.049 356 H CA 1.598 57.686 56.048 0.067 0.000 1.334 356 H CB -0.123 29.667 29.762 0.046 0.000 1.404 356 H HN 0.397 nan 8.280 nan 0.000 0.544 357 M N 0.540 120.258 119.600 0.197 0.000 2.132 357 M HA -0.115 4.369 4.480 0.007 0.000 0.263 357 M C 1.931 178.399 176.300 0.280 0.000 1.065 357 M CA 1.349 56.798 55.300 0.247 0.000 1.122 357 M CB -0.058 32.652 32.600 0.183 0.000 1.365 357 M HN 0.093 nan 8.290 nan 0.000 0.411 358 I N 0.567 121.224 120.570 0.144 0.000 2.226 358 I HA -0.351 3.823 4.170 0.007 0.000 0.245 358 I C 1.772 177.927 176.117 0.063 0.000 1.100 358 I CA 1.700 63.048 61.300 0.080 0.000 1.374 358 I CB -0.746 37.285 38.000 0.051 0.000 1.057 358 I HN 0.464 nan 8.210 nan 0.000 0.413 359 N N -0.192 118.569 118.700 0.102 0.000 2.120 359 N HA -0.250 4.494 4.740 0.007 0.000 0.188 359 N C 1.725 177.293 175.510 0.097 0.000 1.024 359 N CA 1.304 54.413 53.050 0.098 0.000 0.852 359 N CB -0.249 38.321 38.487 0.138 0.000 1.003 359 N HN 0.428 nan 8.380 nan 0.000 0.424 360 W N 2.287 123.571 121.300 -0.026 0.000 2.355 360 W HA -0.072 4.591 4.660 0.005 0.000 0.309 360 W C 2.365 178.795 176.519 -0.148 0.000 1.206 360 W CA 1.558 58.867 57.345 -0.061 0.000 1.284 360 W CB -0.494 28.936 29.460 -0.050 0.000 1.145 360 W HN -0.009 nan 8.180 nan 0.000 0.502 361 A N 1.037 123.535 122.820 -0.537 0.000 1.917 361 A HA -0.291 4.033 4.320 0.007 0.000 0.219 361 A C 1.948 178.988 177.584 -0.906 0.000 1.182 361 A CA 2.367 53.693 52.037 -1.185 0.000 0.633 361 A CB -0.901 17.420 19.000 -1.131 0.000 0.819 361 A HN 0.447 nan 8.150 nan 0.000 0.448 362 K N -1.007 119.176 120.400 -0.361 0.000 2.211 362 K HA -0.125 4.199 4.320 0.007 0.000 0.204 362 K C 1.946 178.495 176.600 -0.085 0.000 1.047 362 K CA 1.524 57.791 56.287 -0.032 0.000 0.935 362 K CB -0.130 32.388 32.500 0.030 0.000 0.728 362 K HN 0.372 nan 8.250 nan 0.000 0.452 363 R N 0.375 120.736 120.500 -0.231 0.000 2.317 363 R HA 0.090 4.434 4.340 0.007 0.000 0.208 363 R C -0.342 175.800 176.300 -0.264 0.000 0.914 363 R CA -0.123 55.864 56.100 -0.189 0.000 1.060 363 R CB 0.639 30.859 30.300 -0.133 0.000 1.015 363 R HN -0.106 nan 8.270 nan 0.000 0.498 364 V N 3.526 123.179 119.914 -0.435 0.000 2.439 364 V HA 0.113 4.237 4.120 0.007 0.000 0.271 364 V C -2.088 173.922 176.094 -0.140 0.000 1.040 364 V CA -1.729 60.337 62.300 -0.389 0.000 1.002 364 V CB 0.877 32.329 31.823 -0.619 0.000 1.000 364 V HN 0.003 nan 8.190 nan 0.000 0.477 365 P HA 0.065 nan 4.420 nan 0.000 0.255 365 P C 1.020 178.322 177.300 0.004 0.000 1.161 365 P CA 1.814 64.895 63.100 -0.031 0.000 0.768 365 P CB 0.110 31.787 31.700 -0.039 0.000 0.746 366 G N 2.942 111.778 108.800 0.061 0.000 2.254 366 G HA2 -0.364 3.600 3.960 0.007 0.000 0.225 366 G HA3 -0.364 3.600 3.960 0.007 0.000 0.225 366 G C 0.872 175.868 174.900 0.162 0.000 1.003 366 G CA 0.105 45.277 45.100 0.120 0.000 0.622 366 G HN 0.475 nan 8.290 nan 0.000 0.507 367 F N 2.404 122.340 119.950 -0.023 0.000 2.095 367 F HA -0.044 4.486 4.527 0.006 0.000 0.298 367 F C 2.711 178.516 175.800 0.008 0.000 1.104 367 F CA 3.076 61.062 58.000 -0.024 0.000 1.232 367 F CB -0.206 38.724 39.000 -0.117 0.000 0.987 367 F HN 0.484 nan 8.300 nan 0.000 0.475 368 V N -2.622 117.341 119.914 0.083 0.000 3.444 368 V HA -0.094 4.030 4.120 0.007 0.000 0.271 368 V C 1.318 177.382 176.094 -0.050 0.000 1.188 368 V CA 1.591 63.885 62.300 -0.010 0.000 1.168 368 V CB -0.899 30.957 31.823 0.055 0.000 0.810 368 V HN 0.213 nan 8.190 nan 0.000 0.500 369 D N 0.921 121.310 120.400 -0.018 0.000 2.317 369 D HA 0.171 4.815 4.640 0.007 0.000 0.211 369 D C 0.946 177.184 176.300 -0.104 0.000 0.966 369 D CA 0.484 54.453 54.000 -0.052 0.000 0.876 369 D CB 0.097 40.887 40.800 -0.017 0.000 0.927 369 D HN 0.464 nan 8.370 nan 0.000 0.519 370 L N 1.000 122.155 121.223 -0.112 0.000 2.466 370 L HA 0.169 4.513 4.340 0.007 0.000 0.257 370 L C 1.196 177.967 176.870 -0.165 0.000 1.189 370 L CA -0.605 54.153 54.840 -0.136 0.000 0.813 370 L CB 0.381 42.332 42.059 -0.180 0.000 1.118 370 L HN -0.084 nan 8.230 nan 0.000 0.471 371 T N -1.293 113.172 114.554 -0.148 0.000 2.900 371 T HA 0.085 4.439 4.350 0.007 0.000 0.307 371 T C 0.962 175.587 174.700 -0.124 0.000 1.065 371 T CA -0.654 61.374 62.100 -0.120 0.000 1.105 371 T CB 0.929 69.733 68.868 -0.107 0.000 0.979 371 T HN 0.498 nan 8.240 nan 0.000 0.544 372 L N 1.173 122.350 121.223 -0.078 0.000 2.081 372 L HA -0.095 4.249 4.340 0.007 0.000 0.212 372 L C 2.466 179.308 176.870 -0.045 0.000 1.080 372 L CA 2.279 57.082 54.840 -0.061 0.000 0.754 372 L CB -1.344 40.701 42.059 -0.022 0.000 0.893 372 L HN 1.023 nan 8.230 nan 0.000 0.433 373 H N -0.975 118.025 119.070 -0.115 0.000 2.387 373 H HA -0.156 4.404 4.556 0.006 0.000 0.299 373 H C 1.717 176.962 175.328 -0.139 0.000 1.090 373 H CA 2.170 58.150 56.048 -0.113 0.000 1.332 373 H CB 0.008 29.683 29.762 -0.146 0.000 1.386 373 H HN 0.419 nan 8.280 nan 0.000 0.516 374 D N -0.155 120.144 120.400 -0.167 0.000 2.234 374 D HA -0.100 4.544 4.640 0.007 0.000 0.205 374 D C 2.082 178.333 176.300 -0.081 0.000 0.962 374 D CA 0.715 54.544 54.000 -0.286 0.000 0.855 374 D CB -0.094 40.426 40.800 -0.467 0.000 0.951 374 D HN 0.593 nan 8.370 nan 0.000 0.500 375 Q N 0.263 119.939 119.800 -0.205 0.000 2.046 375 Q HA -0.081 4.263 4.340 0.007 0.000 0.200 375 Q C 2.385 178.455 176.000 0.118 0.000 0.975 375 Q CA 0.809 56.432 55.803 -0.299 0.000 0.836 375 Q CB 0.002 28.485 28.738 -0.424 0.000 0.896 375 Q HN 0.096 nan 8.270 nan 0.000 0.428 376 V N 0.446 120.380 119.914 0.033 0.000 2.282 376 V HA -0.320 3.804 4.120 0.007 0.000 0.249 376 V C 2.153 178.289 176.094 0.070 0.000 1.057 376 V CA 2.378 64.704 62.300 0.045 0.000 1.032 376 V CB -0.637 31.152 31.823 -0.056 0.000 0.645 376 V HN 0.440 nan 8.190 nan 0.000 0.447 377 H N -0.188 118.843 119.070 -0.065 0.000 2.319 377 H HA -0.141 4.419 4.556 0.006 0.000 0.299 377 H C 2.060 177.500 175.328 0.186 0.000 1.092 377 H CA 2.110 58.174 56.048 0.027 0.000 1.302 377 H CB -0.271 29.515 29.762 0.039 0.000 1.373 377 H HN 0.323 nan 8.280 nan 0.000 0.497 378 L N -0.406 120.978 121.223 0.268 0.000 2.012 378 L HA -0.206 4.138 4.340 0.007 0.000 0.210 378 L C 2.589 179.587 176.870 0.213 0.000 1.073 378 L CA 1.307 56.298 54.840 0.251 0.000 0.748 378 L CB -0.539 41.778 42.059 0.430 0.000 0.891 378 L HN 0.308 nan 8.230 nan 0.000 0.431 379 L N -0.553 120.833 121.223 0.271 0.000 2.083 379 L HA -0.193 4.151 4.340 0.007 0.000 0.209 379 L C 2.571 179.607 176.870 0.277 0.000 1.083 379 L CA 1.187 56.183 54.840 0.260 0.000 0.752 379 L CB -0.451 41.751 42.059 0.237 0.000 0.899 379 L HN 0.296 nan 8.230 nan 0.000 0.433 380 E N -0.782 119.512 120.200 0.158 0.000 2.106 380 E HA -0.205 4.149 4.350 0.007 0.000 0.192 380 E C 2.252 178.976 176.600 0.207 0.000 0.984 380 E CA 1.463 57.957 56.400 0.156 0.000 0.806 380 E CB -0.124 29.557 29.700 -0.033 0.000 0.750 380 E HN 0.563 nan 8.360 nan 0.000 0.458 381 C N 0.048 119.364 119.300 0.026 0.000 2.485 381 C HA 0.140 4.604 4.460 0.007 0.000 0.278 381 C C 2.437 177.543 174.990 0.192 0.000 1.356 381 C CA 0.656 59.698 59.018 0.040 0.000 1.747 381 C CB -0.296 27.367 27.740 -0.128 0.000 2.001 381 C HN 0.443 nan 8.230 nan 0.000 0.501 382 A N 0.328 123.266 122.820 0.196 0.000 2.431 382 A HA 0.132 4.456 4.320 0.007 0.000 0.239 382 A C 1.785 179.439 177.584 0.117 0.000 1.230 382 A CA -0.064 52.052 52.037 0.133 0.000 0.928 382 A CB -0.594 18.491 19.000 0.141 0.000 1.006 382 A HN 0.791 nan 8.150 nan 0.000 0.520 383 W N -0.204 121.177 121.300 0.134 0.000 2.304 383 W HA -0.271 4.393 4.660 0.006 0.000 0.315 383 W C 1.145 177.703 176.519 0.065 0.000 1.233 383 W CA 1.523 58.928 57.345 0.101 0.000 1.261 383 W CB -1.196 28.327 29.460 0.106 0.000 1.150 383 W HN 0.296 nan 8.180 nan 0.000 0.494 384 L N 1.951 122.586 121.223 -0.980 0.000 2.093 384 L HA -0.115 4.229 4.340 0.007 0.000 0.208 384 L C 2.767 179.431 176.870 -0.343 0.000 1.085 384 L CA 2.612 56.929 54.840 -0.873 0.000 0.755 384 L CB -1.210 40.059 42.059 -1.317 0.000 0.904 384 L HN 0.186 nan 8.230 nan 0.000 0.435 385 E N -0.531 119.514 120.200 -0.257 0.000 2.153 385 E HA -0.220 4.134 4.350 0.007 0.000 0.194 385 E C 2.186 178.761 176.600 -0.042 0.000 0.988 385 E CA 1.457 57.794 56.400 -0.106 0.000 0.811 385 E CB -0.155 29.513 29.700 -0.053 0.000 0.746 385 E HN 0.628 nan 8.360 nan 0.000 0.466 386 I N 0.562 121.117 120.570 -0.025 0.000 2.286 386 I HA -0.242 3.932 4.170 0.007 0.000 0.245 386 I C 2.270 178.370 176.117 -0.030 0.000 1.104 386 I CA 0.653 61.934 61.300 -0.032 0.000 1.397 386 I CB -0.142 37.847 38.000 -0.017 0.000 1.072 386 I HN 0.198 nan 8.210 nan 0.000 0.417 387 L N -0.159 121.070 121.223 0.010 0.000 2.046 387 L HA -0.234 4.110 4.340 0.007 0.000 0.208 387 L C 2.663 179.537 176.870 0.006 0.000 1.077 387 L CA 1.539 56.399 54.840 0.033 0.000 0.747 387 L CB -0.445 41.676 42.059 0.103 0.000 0.896 387 L HN 0.275 nan 8.230 nan 0.000 0.432 388 M N -0.746 118.845 119.600 -0.015 0.000 2.117 388 M HA -0.240 4.244 4.480 0.007 0.000 0.262 388 M C 2.379 178.699 176.300 0.035 0.000 1.065 388 M CA 1.766 57.053 55.300 -0.021 0.000 1.114 388 M CB -0.301 32.276 32.600 -0.037 0.000 1.361 388 M HN 0.244 nan 8.290 nan 0.000 0.408 389 I N 0.178 120.801 120.570 0.089 0.000 2.394 389 I HA -0.155 4.019 4.170 0.007 0.000 0.251 389 I C 2.174 178.474 176.117 0.305 0.000 1.136 389 I CA 1.273 62.706 61.300 0.222 0.000 1.425 389 I CB -0.284 37.844 38.000 0.214 0.000 1.079 389 I HN 0.277 nan 8.210 nan 0.000 0.425 390 G N 0.888 109.818 108.800 0.215 0.000 2.422 390 G HA2 -0.265 3.699 3.960 0.007 0.000 0.218 390 G HA3 -0.265 3.699 3.960 0.007 0.000 0.218 390 G C 1.535 176.470 174.900 0.058 0.000 1.140 390 G CA 0.677 45.912 45.100 0.225 0.000 0.775 390 G HN 0.392 nan 8.290 nan 0.000 0.545 391 L N 1.597 122.802 121.223 -0.031 0.000 2.056 391 L HA -0.009 4.335 4.340 0.007 0.000 0.207 391 L C 2.937 179.703 176.870 -0.174 0.000 1.078 391 L CA 2.088 56.811 54.840 -0.195 0.000 0.749 391 L CB -0.472 41.387 42.059 -0.333 0.000 0.901 391 L HN 0.176 nan 8.230 nan 0.000 0.433 392 V N -2.882 117.014 119.914 -0.030 0.000 2.548 392 V HA -0.232 3.892 4.120 0.007 0.000 0.249 392 V C 2.256 178.405 176.094 0.092 0.000 1.055 392 V CA 1.596 63.922 62.300 0.043 0.000 1.065 392 V CB -1.630 30.301 31.823 0.181 0.000 0.681 392 V HN 0.730 nan 8.190 nan 0.000 0.462 393 W N 1.907 123.117 121.300 -0.149 0.000 2.355 393 W HA -0.147 4.517 4.660 0.006 0.000 0.309 393 W C 2.609 178.926 176.519 -0.337 0.000 1.206 393 W CA 1.914 59.018 57.345 -0.400 0.000 1.284 393 W CB -0.141 28.691 29.460 -1.047 0.000 1.145 393 W HN 0.191 nan 8.180 nan 0.000 0.502 394 R N 0.267 120.502 120.500 -0.443 0.000 2.120 394 R HA -0.104 4.239 4.340 0.007 0.000 0.234 394 R C 2.216 178.312 176.300 -0.340 0.000 1.123 394 R CA 1.778 57.596 56.100 -0.469 0.000 0.975 394 R CB -0.616 29.509 30.300 -0.293 0.000 0.866 394 R HN 0.047 nan 8.270 nan 0.000 0.446 395 S N 0.600 116.142 115.700 -0.263 0.000 2.562 395 S HA 0.042 4.516 4.470 0.007 0.000 0.221 395 S C 1.737 176.276 174.600 -0.102 0.000 0.975 395 S CA 0.329 58.433 58.200 -0.161 0.000 0.918 395 S CB 0.047 63.126 63.200 -0.202 0.000 0.772 395 S HN 0.215 nan 8.310 nan 0.000 0.531 396 M N 1.537 121.015 119.600 -0.204 0.000 2.226 396 M HA -0.173 4.311 4.480 0.007 0.000 0.257 396 M C 1.671 177.862 176.300 -0.182 0.000 1.070 396 M CA 1.595 56.780 55.300 -0.191 0.000 1.087 396 M CB -0.742 31.641 32.600 -0.361 0.000 1.278 396 M HN 0.217 nan 8.290 nan 0.000 0.426 397 E N -0.329 119.713 120.200 -0.263 0.000 2.516 397 E HA -0.074 4.280 4.350 0.007 0.000 0.199 397 E C -0.140 176.140 176.600 -0.533 0.000 1.069 397 E CA 0.746 56.923 56.400 -0.371 0.000 0.876 397 E CB -0.533 28.893 29.700 -0.457 0.000 0.843 397 E HN 0.617 nan 8.360 nan 0.000 0.530 398 H N -0.110 118.873 119.070 -0.146 0.000 2.340 398 H HA 0.261 4.821 4.556 0.006 0.000 0.233 398 H C -2.427 172.847 175.328 -0.090 0.000 1.435 398 H CA -2.243 53.738 56.048 -0.110 0.000 1.389 398 H CB 0.368 30.060 29.762 -0.117 0.000 1.491 398 H HN -0.099 nan 8.280 nan 0.000 0.518 399 P HA -0.131 nan 4.420 nan 0.000 0.259 399 P C 0.513 177.813 177.300 -0.000 0.000 1.163 399 P CA 0.708 63.795 63.100 -0.022 0.000 0.760 399 P CB 0.634 32.313 31.700 -0.035 0.000 0.762 400 V N 1.025 120.936 119.914 -0.005 0.000 2.199 400 V HA -0.264 3.860 4.120 0.007 0.000 0.113 400 V C 0.577 176.677 176.094 0.009 0.000 0.603 400 V CA 1.624 63.927 62.300 0.005 0.000 1.413 400 V CB -1.417 30.414 31.823 0.013 0.000 1.568 400 V HN 0.664 nan 8.190 nan 0.000 0.958 401 K N -0.140 120.260 120.400 -0.001 0.000 2.340 401 K HA 0.808 5.132 4.320 0.007 0.000 0.244 401 K C -0.618 175.920 176.600 -0.103 0.000 0.973 401 K CA -0.694 55.581 56.287 -0.019 0.000 0.828 401 K CB 2.648 35.153 32.500 0.009 0.000 1.226 401 K HN 0.208 nan 8.250 nan 0.000 0.437 402 L N 2.331 123.456 121.223 -0.162 0.000 2.319 402 L HA 0.340 4.684 4.340 0.007 0.000 0.281 402 L C -0.466 176.222 176.870 -0.304 0.000 1.005 402 L CA -1.020 53.614 54.840 -0.343 0.000 0.828 402 L CB 1.347 43.062 42.059 -0.573 0.000 1.227 402 L HN 0.282 nan 8.230 nan 0.000 0.415 403 L N 3.439 124.440 121.223 -0.370 0.000 2.389 403 L HA 0.265 4.609 4.340 0.007 0.000 0.265 403 L C 0.484 177.182 176.870 -0.286 0.000 1.167 403 L CA 0.435 55.085 54.840 -0.317 0.000 1.045 403 L CB -0.169 41.639 42.059 -0.417 0.000 1.351 403 L HN 0.400 nan 8.230 nan 0.000 0.419 404 F N 2.396 122.242 119.950 -0.175 0.000 2.134 404 F HA 0.083 4.613 4.527 0.006 0.000 0.299 404 F C 1.472 177.190 175.800 -0.137 0.000 1.097 404 F CA 1.219 59.140 58.000 -0.132 0.000 1.264 404 F CB -0.118 38.828 39.000 -0.090 0.000 1.001 404 F HN 0.558 nan 8.300 nan 0.000 0.479 405 A N -1.859 120.975 122.820 0.024 0.000 2.609 405 A HA 0.510 4.834 4.320 0.007 0.000 0.291 405 A C -2.074 175.407 177.584 -0.171 0.000 1.096 405 A CA -1.138 50.830 52.037 -0.116 0.000 0.684 405 A CB 0.427 19.383 19.000 -0.074 0.000 1.282 405 A HN -0.157 nan 8.150 nan 0.000 0.412 406 P HA -0.152 nan 4.420 nan 0.000 0.217 406 P C 0.702 177.985 177.300 -0.028 0.000 1.148 406 P CA 1.867 64.847 63.100 -0.199 0.000 0.828 406 P CB 0.087 31.610 31.700 -0.295 0.000 0.783 407 N N -1.031 117.704 118.700 0.058 0.000 2.251 407 N HA 0.077 4.821 4.740 0.007 0.000 0.217 407 N C -0.268 175.279 175.510 0.061 0.000 1.124 407 N CA 0.014 53.134 53.050 0.116 0.000 0.843 407 N CB -0.170 38.454 38.487 0.227 0.000 1.024 407 N HN 0.080 nan 8.380 nan 0.000 0.501 408 L N 0.867 122.107 121.223 0.029 0.000 2.514 408 L HA 0.463 4.807 4.340 0.007 0.000 0.257 408 L C -1.734 175.170 176.870 0.057 0.000 1.101 408 L CA -0.790 54.079 54.840 0.048 0.000 0.911 408 L CB 1.152 43.248 42.059 0.063 0.000 1.162 408 L HN 0.051 nan 8.230 nan 0.000 0.477 409 L N 4.590 125.824 121.223 0.017 0.000 2.276 409 L HA 0.618 4.962 4.340 0.007 0.000 0.286 409 L C -1.334 175.564 176.870 0.046 0.000 1.024 409 L CA -0.089 54.739 54.840 -0.021 0.000 0.826 409 L CB 1.070 43.075 42.059 -0.091 0.000 1.211 409 L HN 0.421 nan 8.230 nan 0.000 0.422 410 L N 3.831 125.118 121.223 0.106 0.000 2.317 410 L HA 0.502 4.846 4.340 0.007 0.000 0.281 410 L C -0.248 176.701 176.870 0.132 0.000 1.024 410 L CA -0.825 54.108 54.840 0.155 0.000 0.810 410 L CB 1.827 44.059 42.059 0.287 0.000 1.240 410 L HN 0.535 nan 8.230 nan 0.000 0.427 411 D N 0.803 121.286 120.400 0.139 0.000 2.387 411 D HA 0.140 4.783 4.640 0.007 0.000 0.251 411 D C 1.154 177.579 176.300 0.209 0.000 1.141 411 D CA -0.353 53.720 54.000 0.122 0.000 0.987 411 D CB 1.174 42.025 40.800 0.085 0.000 1.116 411 D HN 0.445 nan 8.370 nan 0.000 0.491 412 R N 0.914 121.519 120.500 0.174 0.000 2.083 412 R HA -0.176 4.168 4.340 0.007 0.000 0.237 412 R C 1.130 177.530 176.300 0.168 0.000 1.137 412 R CA 1.487 57.721 56.100 0.225 0.000 0.951 412 R CB -0.302 30.075 30.300 0.128 0.000 0.851 412 R HN 0.488 nan 8.270 nan 0.000 0.434 413 N N 0.756 119.513 118.700 0.095 0.000 2.364 413 N HA -0.196 4.548 4.740 0.007 0.000 0.183 413 N C 1.617 177.141 175.510 0.022 0.000 1.022 413 N CA 1.050 54.125 53.050 0.042 0.000 0.883 413 N CB -0.128 38.378 38.487 0.032 0.000 0.965 413 N HN 0.376 nan 8.380 nan 0.000 0.438 414 Q N 0.640 120.484 119.800 0.073 0.000 2.224 414 Q HA 0.013 4.357 4.340 0.007 0.000 0.203 414 Q C 1.877 177.822 176.000 -0.091 0.000 0.970 414 Q CA 1.180 57.014 55.803 0.052 0.000 0.865 414 Q CB -0.487 28.349 28.738 0.164 0.000 0.922 414 Q HN 0.370 nan 8.270 nan 0.000 0.445 415 G N -0.191 108.464 108.800 -0.242 0.000 2.559 415 G HA2 -0.196 3.768 3.960 0.007 0.000 0.216 415 G HA3 -0.196 3.768 3.960 0.007 0.000 0.216 415 G C 0.971 175.644 174.900 -0.378 0.000 1.126 415 G CA 0.329 44.990 45.100 -0.732 0.000 0.778 415 G HN 0.310 nan 8.290 nan 0.000 0.543 416 K N -0.327 119.960 120.400 -0.188 0.000 2.486 416 K HA 0.046 4.370 4.320 0.007 0.000 0.194 416 K C 2.037 178.582 176.600 -0.091 0.000 1.033 416 K CA 0.189 56.408 56.287 -0.113 0.000 1.004 416 K CB -0.105 32.358 32.500 -0.061 0.000 0.798 416 K HN 0.278 nan 8.250 nan 0.000 0.495 417 C N 0.831 120.068 119.300 -0.104 0.000 2.432 417 C HA 0.007 4.471 4.460 0.007 0.000 0.282 417 C C 0.995 175.949 174.990 -0.060 0.000 1.388 417 C CA 0.040 59.017 59.018 -0.068 0.000 1.777 417 C CB -0.396 27.306 27.740 -0.063 0.000 1.882 417 C HN 0.047 nan 8.230 nan 0.000 0.520 418 V N 0.936 120.799 119.914 -0.086 0.000 2.487 418 V HA 0.245 4.369 4.120 0.007 0.000 0.298 418 V C -0.089 176.003 176.094 -0.004 0.000 1.028 418 V CA -0.752 61.531 62.300 -0.029 0.000 0.860 418 V CB 1.624 33.447 31.823 0.000 0.000 0.991 418 V HN 0.326 nan 8.190 nan 0.000 0.427 419 E N 3.226 123.446 120.200 0.034 0.000 2.480 419 E HA 0.258 4.612 4.350 0.007 0.000 0.258 419 E C 1.262 177.945 176.600 0.137 0.000 0.984 419 E CA 1.105 57.533 56.400 0.047 0.000 0.930 419 E CB 0.337 30.055 29.700 0.031 0.000 0.936 419 E HN 1.153 nan 8.360 nan 0.000 0.466 420 G N 4.169 113.010 108.800 0.069 0.000 2.179 420 G HA2 -0.351 3.613 3.960 0.007 0.000 0.260 420 G HA3 -0.351 3.613 3.960 0.007 0.000 0.260 420 G C 0.667 175.495 174.900 -0.120 0.000 0.977 420 G CA 0.577 45.722 45.100 0.075 0.000 0.641 420 G HN 0.636 nan 8.290 nan 0.000 0.533 421 M N 0.761 120.233 119.600 -0.213 0.000 2.334 421 M HA 0.114 4.598 4.480 0.007 0.000 0.266 421 M C 2.730 178.802 176.300 -0.381 0.000 1.082 421 M CA 1.903 56.938 55.300 -0.441 0.000 1.141 421 M CB -0.015 32.289 32.600 -0.493 0.000 1.380 421 M HN 0.622 nan 8.290 nan 0.000 0.440 422 V N -1.575 118.174 119.914 -0.276 0.000 2.469 422 V HA -0.214 3.910 4.120 0.007 0.000 0.251 422 V C 1.661 177.738 176.094 -0.028 0.000 1.064 422 V CA 1.918 64.124 62.300 -0.157 0.000 1.066 422 V CB -1.234 30.536 31.823 -0.089 0.000 0.667 422 V HN 0.376 nan 8.190 nan 0.000 0.461 423 E N 1.220 121.393 120.200 -0.045 0.000 2.038 423 E HA -0.168 4.186 4.350 0.007 0.000 0.195 423 E C 2.054 178.666 176.600 0.020 0.000 1.000 423 E CA 2.109 58.504 56.400 -0.008 0.000 0.803 423 E CB -0.680 29.010 29.700 -0.017 0.000 0.750 423 E HN 0.852 nan 8.360 nan 0.000 0.448 424 I N -1.020 119.552 120.570 0.004 0.000 2.546 424 I HA -0.161 4.013 4.170 0.007 0.000 0.255 424 I C 1.604 177.840 176.117 0.199 0.000 1.163 424 I CA 1.074 62.407 61.300 0.056 0.000 1.457 424 I CB 0.003 38.002 38.000 -0.000 0.000 1.092 424 I HN -0.089 nan 8.210 nan 0.000 0.434 425 F N 1.884 121.813 119.950 -0.036 0.000 2.186 425 F HA -0.151 4.380 4.527 0.007 0.000 0.299 425 F C 2.245 178.036 175.800 -0.015 0.000 1.090 425 F CA 1.293 59.292 58.000 -0.002 0.000 1.307 425 F CB -0.917 38.096 39.000 0.021 0.000 1.019 425 F HN 0.198 nan 8.300 nan 0.000 0.489 426 D N -0.363 120.142 120.400 0.174 0.000 2.117 426 D HA -0.186 4.458 4.640 0.007 0.000 0.197 426 D C 2.448 178.768 176.300 0.033 0.000 0.987 426 D CA 1.251 55.299 54.000 0.079 0.000 0.829 426 D CB -0.340 40.491 40.800 0.052 0.000 0.961 426 D HN 0.249 nan 8.370 nan 0.000 0.460 427 M N -0.033 119.585 119.600 0.031 0.000 2.159 427 M HA -0.103 4.381 4.480 0.007 0.000 0.263 427 M C 2.321 178.609 176.300 -0.019 0.000 1.063 427 M CA 0.912 56.214 55.300 0.002 0.000 1.110 427 M CB -0.157 32.452 32.600 0.014 0.000 1.374 427 M HN -0.003 nan 8.290 nan 0.000 0.411 428 L N -0.056 121.154 121.223 -0.021 0.000 2.056 428 L HA -0.206 4.138 4.340 0.007 0.000 0.207 428 L C 2.344 179.161 176.870 -0.089 0.000 1.078 428 L CA 1.111 55.906 54.840 -0.074 0.000 0.749 428 L CB -0.553 41.421 42.059 -0.142 0.000 0.901 428 L HN 0.311 nan 8.230 nan 0.000 0.433 429 L N -0.601 120.579 121.223 -0.071 0.000 2.083 429 L HA -0.197 4.147 4.340 0.007 0.000 0.209 429 L C 2.858 179.698 176.870 -0.050 0.000 1.083 429 L CA 1.089 55.892 54.840 -0.062 0.000 0.752 429 L CB -0.682 41.360 42.059 -0.027 0.000 0.899 429 L HN 0.247 nan 8.230 nan 0.000 0.433 430 A N -0.289 122.505 122.820 -0.043 0.000 1.877 430 A HA -0.211 4.113 4.320 0.007 0.000 0.216 430 A C 2.361 179.899 177.584 -0.078 0.000 1.186 430 A CA 2.401 54.409 52.037 -0.049 0.000 0.620 430 A CB -0.964 18.009 19.000 -0.046 0.000 0.822 430 A HN 0.397 nan 8.150 nan 0.000 0.443 431 T N -0.630 113.862 114.554 -0.103 0.000 2.746 431 T HA -0.126 4.228 4.350 0.007 0.000 0.267 431 T C 2.245 176.802 174.700 -0.238 0.000 1.039 431 T CA 1.615 63.588 62.100 -0.212 0.000 1.142 431 T CB -0.356 68.395 68.868 -0.195 0.000 0.866 431 T HN 0.470 nan 8.240 nan 0.000 0.444 432 S N 0.691 116.338 115.700 -0.088 0.000 2.356 432 S HA -0.136 4.338 4.470 0.007 0.000 0.223 432 S C 2.383 176.992 174.600 0.015 0.000 1.032 432 S CA 1.627 59.834 58.200 0.012 0.000 1.005 432 S CB -0.613 62.570 63.200 -0.028 0.000 0.867 432 S HN 0.487 nan 8.310 nan 0.000 0.449 433 S N 0.737 116.422 115.700 -0.025 0.000 2.382 433 S HA -0.149 4.325 4.470 0.007 0.000 0.228 433 S C 2.012 176.610 174.600 -0.004 0.000 1.027 433 S CA 1.656 59.848 58.200 -0.015 0.000 0.991 433 S CB -0.450 62.736 63.200 -0.023 0.000 0.823 433 S HN 0.511 nan 8.310 nan 0.000 0.469 434 R N 0.493 120.965 120.500 -0.046 0.000 2.070 434 R HA 0.024 4.368 4.340 0.007 0.000 0.233 434 R C 1.776 178.100 176.300 0.041 0.000 1.137 434 R CA 1.990 58.057 56.100 -0.055 0.000 0.945 434 R CB -1.375 28.829 30.300 -0.160 0.000 0.845 434 R HN 0.459 nan 8.270 nan 0.000 0.430 435 F N 0.786 120.761 119.950 0.041 0.000 2.216 435 F HA -0.007 4.524 4.527 0.007 0.000 0.300 435 F C 2.450 178.274 175.800 0.040 0.000 1.085 435 F CA 1.451 59.489 58.000 0.063 0.000 1.326 435 F CB -0.693 38.369 39.000 0.103 0.000 1.027 435 F HN 0.129 nan 8.300 nan 0.000 0.497 436 R N -0.196 120.417 120.500 0.188 0.000 2.061 436 R HA -0.165 4.178 4.340 0.007 0.000 0.230 436 R C 2.199 178.537 176.300 0.064 0.000 1.140 436 R CA 1.583 57.730 56.100 0.078 0.000 0.940 436 R CB -0.153 30.157 30.300 0.017 0.000 0.839 436 R HN 0.042 nan 8.270 nan 0.000 0.429 437 M N -0.000 119.633 119.600 0.055 0.000 2.202 437 M HA -0.172 4.312 4.480 0.007 0.000 0.262 437 M C 2.095 178.430 176.300 0.059 0.000 1.063 437 M CA 1.598 56.922 55.300 0.041 0.000 1.097 437 M CB -0.635 31.982 32.600 0.028 0.000 1.382 437 M HN 0.311 nan 8.290 nan 0.000 0.413 438 M N -0.722 118.936 119.600 0.098 0.000 2.558 438 M HA -0.042 4.442 4.480 0.007 0.000 0.255 438 M C 0.193 176.555 176.300 0.103 0.000 1.113 438 M CA 0.129 55.495 55.300 0.110 0.000 1.097 438 M CB -0.377 32.326 32.600 0.171 0.000 1.426 438 M HN 0.344 nan 8.290 nan 0.000 0.488 439 N N 1.596 120.355 118.700 0.099 0.000 2.727 439 N HA -0.174 4.570 4.740 0.007 0.000 0.251 439 N C -0.814 174.759 175.510 0.104 0.000 1.040 439 N CA 0.048 53.146 53.050 0.080 0.000 0.712 439 N CB -1.026 37.491 38.487 0.049 0.000 0.912 439 N HN 0.260 nan 8.380 nan 0.000 0.545 440 L N 0.616 121.927 121.223 0.146 0.000 2.490 440 L HA 0.168 4.511 4.340 0.007 0.000 0.274 440 L C 0.455 177.443 176.870 0.195 0.000 1.201 440 L CA 0.671 55.584 54.840 0.121 0.000 0.869 440 L CB 0.571 42.634 42.059 0.006 0.000 1.123 440 L HN 0.246 nan 8.230 nan 0.000 0.484 441 Q N 3.256 123.114 119.800 0.098 0.000 2.205 441 Q HA 0.311 4.655 4.340 0.007 0.000 0.249 441 Q C 0.976 176.953 176.000 -0.038 0.000 0.948 441 Q CA 0.285 56.155 55.803 0.112 0.000 0.895 441 Q CB 1.325 30.093 28.738 0.051 0.000 1.249 441 Q HN 0.881 nan 8.270 nan 0.000 0.458 442 G N 1.134 109.944 108.800 0.016 0.000 2.432 442 G HA2 -0.256 3.708 3.960 0.007 0.000 0.219 442 G HA3 -0.256 3.708 3.960 0.007 0.000 0.219 442 G C 0.924 175.722 174.900 -0.171 0.000 1.135 442 G CA 0.670 45.628 45.100 -0.235 0.000 0.767 442 G HN 0.501 nan 8.290 nan 0.000 0.550 443 E N 0.817 120.967 120.200 -0.083 0.000 2.077 443 E HA -0.036 4.318 4.350 0.007 0.000 0.193 443 E C 2.399 178.928 176.600 -0.119 0.000 0.989 443 E CA 1.133 57.485 56.400 -0.080 0.000 0.800 443 E CB -0.174 29.500 29.700 -0.042 0.000 0.746 443 E HN 0.600 nan 8.360 nan 0.000 0.452 444 E N -0.263 119.865 120.200 -0.121 0.000 2.046 444 E HA -0.138 4.216 4.350 0.007 0.000 0.190 444 E C 1.841 178.311 176.600 -0.217 0.000 0.982 444 E CA 0.714 57.035 56.400 -0.131 0.000 0.800 444 E CB -0.267 29.378 29.700 -0.090 0.000 0.756 444 E HN 0.214 nan 8.360 nan 0.000 0.449 445 F N 2.310 121.959 119.950 -0.502 0.000 2.063 445 F HA -0.275 4.255 4.527 0.006 0.000 0.298 445 F C 2.236 177.757 175.800 -0.464 0.000 1.109 445 F CA 1.843 59.433 58.000 -0.683 0.000 1.212 445 F CB -0.656 37.514 39.000 -1.383 0.000 0.973 445 F HN -0.077 nan 8.300 nan 0.000 0.480 446 V N -1.692 117.810 119.914 -0.687 0.000 2.490 446 V HA -0.252 3.872 4.120 0.007 0.000 0.250 446 V C 2.407 178.292 176.094 -0.349 0.000 1.061 446 V CA 1.674 63.615 62.300 -0.599 0.000 1.064 446 V CB -1.981 29.684 31.823 -0.262 0.000 0.670 446 V HN 0.548 nan 8.190 nan 0.000 0.461 447 C N 0.160 119.306 119.300 -0.257 0.000 2.453 447 C HA 0.053 4.517 4.460 0.007 0.000 0.277 447 C C 2.761 177.660 174.990 -0.153 0.000 1.262 447 C CA 1.058 59.984 59.018 -0.154 0.000 1.718 447 C CB -1.137 26.537 27.740 -0.111 0.000 2.031 447 C HN 0.593 nan 8.230 nan 0.000 0.480 448 L N 0.799 121.898 121.223 -0.207 0.000 2.042 448 L HA -0.203 4.140 4.340 0.007 0.000 0.210 448 L C 2.656 179.428 176.870 -0.163 0.000 1.076 448 L CA 1.708 56.457 54.840 -0.152 0.000 0.749 448 L CB -0.706 41.270 42.059 -0.138 0.000 0.893 448 L HN 0.406 nan 8.230 nan 0.000 0.432 449 K N -0.242 119.956 120.400 -0.337 0.000 2.097 449 K HA -0.141 4.183 4.320 0.007 0.000 0.206 449 K C 2.182 178.808 176.600 0.044 0.000 1.049 449 K CA 1.533 57.659 56.287 -0.267 0.000 0.933 449 K CB 0.094 32.209 32.500 -0.641 0.000 0.717 449 K HN 0.145 nan 8.250 nan 0.000 0.442 450 S N 0.837 116.578 115.700 0.067 0.000 2.387 450 S HA -0.044 4.430 4.470 0.007 0.000 0.226 450 S C 1.814 176.441 174.600 0.046 0.000 1.026 450 S CA 0.955 59.219 58.200 0.106 0.000 0.972 450 S CB -0.149 63.058 63.200 0.012 0.000 0.814 450 S HN 0.263 nan 8.310 nan 0.000 0.477 451 I N 1.427 122.003 120.570 0.010 0.000 2.179 451 I HA -0.190 3.983 4.170 0.007 0.000 0.242 451 I C 2.030 178.168 176.117 0.036 0.000 1.088 451 I CA 1.205 62.513 61.300 0.012 0.000 1.357 451 I CB -0.405 37.592 38.000 -0.004 0.000 1.051 451 I HN 0.250 nan 8.210 nan 0.000 0.409 452 I N 0.230 120.825 120.570 0.042 0.000 2.163 452 I HA -0.330 3.844 4.170 0.007 0.000 0.243 452 I C 2.574 178.748 176.117 0.096 0.000 1.085 452 I CA 1.321 62.658 61.300 0.061 0.000 1.347 452 I CB -0.386 37.644 38.000 0.050 0.000 1.044 452 I HN 0.252 nan 8.210 nan 0.000 0.408 453 L N 0.799 122.105 121.223 0.137 0.000 2.012 453 L HA -0.212 4.132 4.340 0.007 0.000 0.210 453 L C 2.264 179.215 176.870 0.135 0.000 1.073 453 L CA 1.966 56.901 54.840 0.159 0.000 0.748 453 L CB -0.457 41.685 42.059 0.138 0.000 0.891 453 L HN 0.142 nan 8.230 nan 0.000 0.431 454 L N -0.894 120.385 121.223 0.094 0.000 2.131 454 L HA -0.098 4.246 4.340 0.007 0.000 0.206 454 L C 2.254 179.136 176.870 0.018 0.000 1.087 454 L CA 1.357 56.237 54.840 0.067 0.000 0.767 454 L CB -0.616 41.463 42.059 0.034 0.000 0.917 454 L HN 0.387 nan 8.230 nan 0.000 0.441 455 N N -0.468 118.253 118.700 0.036 0.000 2.290 455 N HA -0.115 4.629 4.740 0.007 0.000 0.179 455 N C 1.898 177.453 175.510 0.075 0.000 1.016 455 N CA 1.050 54.123 53.050 0.038 0.000 0.871 455 N CB 0.182 38.691 38.487 0.037 0.000 0.987 455 N HN 0.043 nan 8.380 nan 0.000 0.431 456 S N -0.939 114.817 115.700 0.093 0.000 2.359 456 S HA -0.099 4.375 4.470 0.007 0.000 0.222 456 S C 1.727 176.440 174.600 0.187 0.000 1.038 456 S CA 1.487 59.775 58.200 0.146 0.000 1.051 456 S CB -0.839 62.431 63.200 0.117 0.000 0.944 456 S HN 0.608 nan 8.310 nan 0.000 0.433 457 G N -0.024 108.820 108.800 0.074 0.000 3.088 457 G HA2 0.146 4.110 3.960 0.007 0.000 0.217 457 G HA3 0.146 4.110 3.960 0.007 0.000 0.217 457 G C 1.136 175.963 174.900 -0.121 0.000 1.159 457 G CA 0.127 45.238 45.100 0.018 0.000 0.760 457 G HN 0.368 nan 8.290 nan 0.000 0.550 458 V N 1.042 120.781 119.914 -0.291 0.000 2.407 458 V HA -0.139 3.985 4.120 0.007 0.000 0.248 458 V C 2.238 178.121 176.094 -0.352 0.000 1.055 458 V CA 1.902 63.751 62.300 -0.752 0.000 1.049 458 V CB -0.439 31.093 31.823 -0.484 0.000 0.662 458 V HN 0.691 nan 8.190 nan 0.000 0.455 459 Y N -1.286 118.922 120.300 -0.154 0.000 2.529 459 Y HA 0.219 4.773 4.550 0.006 0.000 0.290 459 Y C 1.737 177.677 175.900 0.067 0.000 1.177 459 Y CA 0.739 58.833 58.100 -0.010 0.000 1.305 459 Y CB -0.521 37.962 38.460 0.038 0.000 1.047 459 Y HN 0.119 nan 8.280 nan 0.000 0.522 460 T N 0.915 115.343 114.554 -0.209 0.000 3.054 460 T HA 0.173 4.527 4.350 0.007 0.000 0.255 460 T C -0.058 174.693 174.700 0.086 0.000 1.035 460 T CA -0.325 61.712 62.100 -0.104 0.000 0.941 460 T CB -0.310 68.584 68.868 0.043 0.000 1.026 460 T HN 0.047 nan 8.240 nan 0.000 0.533 461 F N 1.847 121.741 119.950 -0.094 0.000 2.490 461 F HA 0.313 4.844 4.527 0.006 0.000 0.336 461 F C 0.943 176.679 175.800 -0.107 0.000 1.178 461 F CA -2.103 55.802 58.000 -0.158 0.000 1.301 461 F CB -0.015 38.956 39.000 -0.047 0.000 1.175 461 F HN -0.015 nan 8.300 nan 0.000 0.593 462 L N 1.477 122.724 121.223 0.040 0.000 2.483 462 L HA 0.032 4.376 4.340 0.007 0.000 0.275 462 L C 1.035 177.935 176.870 0.049 0.000 1.220 462 L CA 0.241 55.085 54.840 0.007 0.000 0.833 462 L CB 0.244 42.268 42.059 -0.057 0.000 1.102 462 L HN 0.581 nan 8.230 nan 0.000 0.490 463 S N -0.808 114.914 115.700 0.037 0.000 2.559 463 S HA -0.004 4.470 4.470 0.007 0.000 0.226 463 S C 0.857 175.471 174.600 0.023 0.000 1.000 463 S CA -0.128 58.101 58.200 0.047 0.000 0.948 463 S CB 0.476 63.709 63.200 0.056 0.000 0.870 463 S HN 0.632 nan 8.310 nan 0.000 0.497 464 S N 2.431 118.133 115.700 0.003 0.000 2.577 464 S HA 0.446 4.920 4.470 0.007 0.000 0.239 464 S C -0.451 174.135 174.600 -0.024 0.000 1.236 464 S CA -0.104 58.091 58.200 -0.009 0.000 1.233 464 S CB -0.348 62.843 63.200 -0.015 0.000 0.908 464 S HN 0.249 nan 8.310 nan 0.000 0.493 465 T N 1.605 116.148 114.554 -0.019 0.000 3.486 465 T HA 0.139 4.493 4.350 0.007 0.000 0.375 465 T C 0.277 174.966 174.700 -0.017 0.000 1.459 465 T CA -0.593 61.489 62.100 -0.032 0.000 1.151 465 T CB 1.192 70.022 68.868 -0.063 0.000 1.336 465 T HN 0.162 nan 8.240 nan 0.000 0.477 466 L N 4.182 125.395 121.223 -0.017 0.000 2.012 466 L HA 0.110 4.454 4.340 0.007 0.000 0.210 466 L C 2.360 179.224 176.870 -0.009 0.000 1.073 466 L CA 2.099 56.935 54.840 -0.006 0.000 0.748 466 L CB -0.460 41.594 42.059 -0.010 0.000 0.891 466 L HN 0.704 nan 8.230 nan 0.000 0.431 467 K N -1.288 119.094 120.400 -0.030 0.000 2.063 467 K HA -0.194 4.130 4.320 0.007 0.000 0.208 467 K C 2.354 178.934 176.600 -0.033 0.000 1.048 467 K CA 1.516 57.779 56.287 -0.040 0.000 0.928 467 K CB -0.289 32.172 32.500 -0.066 0.000 0.713 467 K HN 0.422 nan 8.250 nan 0.000 0.442 468 S N 0.516 116.192 115.700 -0.041 0.000 2.368 468 S HA -0.073 4.400 4.470 0.007 0.000 0.225 468 S C 1.856 176.502 174.600 0.076 0.000 1.030 468 S CA 0.998 59.185 58.200 -0.022 0.000 0.999 468 S CB -0.207 62.970 63.200 -0.038 0.000 0.844 468 S HN 0.329 nan 8.310 nan 0.000 0.459 469 L N 0.892 122.152 121.223 0.062 0.000 2.083 469 L HA -0.104 4.240 4.340 0.007 0.000 0.209 469 L C 2.588 179.513 176.870 0.091 0.000 1.083 469 L CA 1.539 56.430 54.840 0.085 0.000 0.752 469 L CB -0.567 41.529 42.059 0.061 0.000 0.899 469 L HN 0.408 nan 8.230 nan 0.000 0.433 470 E N -0.389 119.849 120.200 0.064 0.000 2.106 470 E HA -0.180 4.174 4.350 0.007 0.000 0.192 470 E C 2.087 178.745 176.600 0.097 0.000 0.984 470 E CA 0.654 57.093 56.400 0.064 0.000 0.806 470 E CB 0.038 29.753 29.700 0.024 0.000 0.750 470 E HN 0.424 nan 8.360 nan 0.000 0.458 471 E N 1.192 121.453 120.200 0.101 0.000 2.110 471 E HA -0.174 4.180 4.350 0.007 0.000 0.193 471 E C 1.887 178.624 176.600 0.229 0.000 0.988 471 E CA 0.985 57.484 56.400 0.166 0.000 0.804 471 E CB -0.034 29.744 29.700 0.129 0.000 0.745 471 E HN 0.264 nan 8.360 nan 0.000 0.458 472 K N 0.626 121.142 120.400 0.194 0.000 2.057 472 K HA -0.115 4.209 4.320 0.007 0.000 0.206 472 K C 1.785 178.324 176.600 -0.102 0.000 1.050 472 K CA 1.184 57.467 56.287 -0.008 0.000 0.935 472 K CB 0.003 32.531 32.500 0.047 0.000 0.715 472 K HN -0.001 nan 8.250 nan 0.000 0.439 473 D N 0.013 120.468 120.400 0.091 0.000 2.144 473 D HA -0.167 4.477 4.640 0.007 0.000 0.200 473 D C 1.821 178.204 176.300 0.138 0.000 0.978 473 D CA 1.042 55.135 54.000 0.156 0.000 0.833 473 D CB -0.296 40.589 40.800 0.142 0.000 0.961 473 D HN 0.321 nan 8.370 nan 0.000 0.470 474 H N 0.549 119.640 119.070 0.035 0.000 2.321 474 H HA -0.047 4.512 4.556 0.006 0.000 0.300 474 H C 2.295 177.633 175.328 0.017 0.000 1.087 474 H CA 0.948 57.014 56.048 0.029 0.000 1.319 474 H CB -0.057 29.719 29.762 0.023 0.000 1.379 474 H HN 0.097 nan 8.280 nan 0.000 0.501 475 I N 0.121 120.639 120.570 -0.087 0.000 2.286 475 I HA -0.292 3.882 4.170 0.007 0.000 0.248 475 I C 2.270 178.315 176.117 -0.120 0.000 1.115 475 I CA 1.376 62.577 61.300 -0.165 0.000 1.392 475 I CB -0.419 37.478 38.000 -0.171 0.000 1.065 475 I HN 0.385 nan 8.210 nan 0.000 0.418 476 H N -0.049 118.998 119.070 -0.037 0.000 2.387 476 H HA -0.089 4.471 4.556 0.007 0.000 0.299 476 H C 2.441 177.741 175.328 -0.046 0.000 1.090 476 H CA 0.933 56.961 56.048 -0.033 0.000 1.332 476 H CB 0.103 29.861 29.762 -0.007 0.000 1.386 476 H HN 0.193 nan 8.280 nan 0.000 0.516 477 R N 0.026 120.562 120.500 0.060 0.000 2.090 477 R HA -0.077 4.267 4.340 0.007 0.000 0.228 477 R C 2.285 178.556 176.300 -0.048 0.000 1.110 477 R CA 0.979 57.083 56.100 0.007 0.000 0.973 477 R CB -0.037 30.270 30.300 0.011 0.000 0.869 477 R HN 0.133 nan 8.270 nan 0.000 0.440 478 V N 1.432 121.266 119.914 -0.134 0.000 2.407 478 V HA -0.219 3.904 4.120 0.007 0.000 0.248 478 V C 2.252 178.310 176.094 -0.060 0.000 1.055 478 V CA 1.517 63.738 62.300 -0.133 0.000 1.049 478 V CB -0.373 31.320 31.823 -0.216 0.000 0.662 478 V HN 0.310 nan 8.190 nan 0.000 0.455 479 L N -0.302 120.902 121.223 -0.031 0.000 2.083 479 L HA -0.187 4.157 4.340 0.007 0.000 0.209 479 L C 2.390 179.262 176.870 0.003 0.000 1.083 479 L CA 1.462 56.303 54.840 0.001 0.000 0.752 479 L CB -0.629 41.457 42.059 0.046 0.000 0.899 479 L HN 0.367 nan 8.230 nan 0.000 0.433 480 D N 0.109 120.513 120.400 0.006 0.000 2.117 480 D HA -0.171 4.473 4.640 0.007 0.000 0.197 480 D C 2.174 178.475 176.300 0.001 0.000 0.987 480 D CA 1.130 55.132 54.000 0.005 0.000 0.829 480 D CB 0.019 40.823 40.800 0.007 0.000 0.961 480 D HN 0.282 nan 8.370 nan 0.000 0.460 481 K N 0.354 120.750 120.400 -0.008 0.000 2.057 481 K HA -0.073 4.251 4.320 0.007 0.000 0.207 481 K C 2.336 178.929 176.600 -0.010 0.000 1.049 481 K CA 0.651 56.933 56.287 -0.008 0.000 0.931 481 K CB -0.114 32.375 32.500 -0.019 0.000 0.714 481 K HN 0.185 nan 8.250 nan 0.000 0.440 482 I N 0.891 121.450 120.570 -0.018 0.000 2.361 482 I HA -0.265 3.909 4.170 0.007 0.000 0.251 482 I C 2.176 178.287 176.117 -0.011 0.000 1.133 482 I CA 1.163 62.449 61.300 -0.023 0.000 1.413 482 I CB -0.466 37.517 38.000 -0.028 0.000 1.073 482 I HN 0.182 nan 8.210 nan 0.000 0.424 483 T N 0.159 114.713 114.554 -0.001 0.000 2.708 483 T HA -0.163 4.191 4.350 0.007 0.000 0.266 483 T C 1.506 176.220 174.700 0.023 0.000 1.037 483 T CA 1.520 63.626 62.100 0.010 0.000 1.146 483 T CB -0.263 68.612 68.868 0.011 0.000 0.865 483 T HN 0.327 nan 8.240 nan 0.000 0.435 484 D N 0.927 121.342 120.400 0.025 0.000 2.144 484 D HA -0.067 4.577 4.640 0.007 0.000 0.199 484 D C 2.275 178.614 176.300 0.066 0.000 0.984 484 D CA 1.170 55.197 54.000 0.046 0.000 0.834 484 D CB -0.602 40.224 40.800 0.043 0.000 0.955 484 D HN 0.332 nan 8.370 nan 0.000 0.465 485 T N 1.278 115.850 114.554 0.029 0.000 2.746 485 T HA -0.070 4.284 4.350 0.007 0.000 0.267 485 T C 2.241 176.956 174.700 0.025 0.000 1.039 485 T CA 0.532 62.635 62.100 0.004 0.000 1.142 485 T CB -0.242 68.600 68.868 -0.043 0.000 0.866 485 T HN 0.127 nan 8.240 nan 0.000 0.444 486 L N 0.382 121.615 121.223 0.016 0.000 2.046 486 L HA -0.066 4.278 4.340 0.007 0.000 0.208 486 L C 2.499 179.393 176.870 0.041 0.000 1.077 486 L CA 0.823 55.672 54.840 0.015 0.000 0.747 486 L CB -0.509 41.552 42.059 0.004 0.000 0.896 486 L HN 0.232 nan 8.230 nan 0.000 0.432 487 I N -0.587 120.013 120.570 0.051 0.000 2.226 487 I HA -0.327 3.847 4.170 0.007 0.000 0.245 487 I C 2.601 178.756 176.117 0.063 0.000 1.100 487 I CA 1.551 62.876 61.300 0.043 0.000 1.374 487 I CB -1.421 36.605 38.000 0.043 0.000 1.057 487 I HN 0.400 nan 8.210 nan 0.000 0.413 488 H N 1.632 120.694 119.070 -0.013 0.000 2.319 488 H HA -0.166 4.395 4.556 0.007 0.000 0.297 488 H C 2.322 177.640 175.328 -0.016 0.000 1.097 488 H CA 1.775 57.815 56.048 -0.014 0.000 1.285 488 H CB -0.293 29.463 29.762 -0.011 0.000 1.368 488 H HN 0.245 nan 8.280 nan 0.000 0.495 489 L N -0.195 121.169 121.223 0.233 0.000 2.042 489 L HA -0.226 4.118 4.340 0.007 0.000 0.210 489 L C 3.029 179.944 176.870 0.075 0.000 1.076 489 L CA 1.512 56.435 54.840 0.138 0.000 0.749 489 L CB -0.394 41.694 42.059 0.049 0.000 0.893 489 L HN 0.268 nan 8.230 nan 0.000 0.432 490 M N -0.965 118.660 119.600 0.041 0.000 2.296 490 M HA -0.128 4.355 4.480 0.007 0.000 0.265 490 M C 2.451 178.743 176.300 -0.013 0.000 1.064 490 M CA 1.413 56.718 55.300 0.008 0.000 1.109 490 M CB -0.448 32.148 32.600 -0.007 0.000 1.396 490 M HN 0.318 nan 8.290 nan 0.000 0.430 491 A N 2.083 124.887 122.820 -0.025 0.000 1.835 491 A HA -0.209 4.114 4.320 0.007 0.000 0.215 491 A C 2.111 179.663 177.584 -0.052 0.000 1.199 491 A CA 2.102 54.098 52.037 -0.067 0.000 0.615 491 A CB -0.746 18.175 19.000 -0.131 0.000 0.838 491 A HN 0.598 nan 8.150 nan 0.000 0.444 492 K N -0.224 120.156 120.400 -0.033 0.000 2.360 492 K HA 0.152 4.476 4.320 0.007 0.000 0.201 492 K C 1.525 178.129 176.600 0.007 0.000 1.046 492 K CA 1.122 57.404 56.287 -0.007 0.000 0.945 492 K CB -0.376 32.151 32.500 0.044 0.000 0.750 492 K HN 0.287 nan 8.250 nan 0.000 0.464 493 A N 1.346 124.171 122.820 0.009 0.000 2.235 493 A HA 0.240 4.564 4.320 0.007 0.000 0.208 493 A C 1.591 179.174 177.584 -0.002 0.000 1.172 493 A CA 0.566 52.609 52.037 0.009 0.000 0.786 493 A CB -0.639 18.369 19.000 0.013 0.000 0.804 493 A HN 0.606 nan 8.150 nan 0.000 0.479 494 G N -1.917 106.876 108.800 -0.013 0.000 2.141 494 G HA2 -0.175 3.789 3.960 0.007 0.000 0.242 494 G HA3 -0.175 3.789 3.960 0.007 0.000 0.242 494 G C -0.127 174.759 174.900 -0.024 0.000 0.982 494 G CA 0.175 45.264 45.100 -0.018 0.000 0.662 494 G HN 0.331 nan 8.290 nan 0.000 0.527 495 L N 2.169 123.374 121.223 -0.030 0.000 2.397 495 L HA 0.529 4.873 4.340 0.007 0.000 0.271 495 L C 1.698 178.533 176.870 -0.058 0.000 1.148 495 L CA 0.499 55.316 54.840 -0.039 0.000 0.825 495 L CB 0.706 42.740 42.059 -0.041 0.000 1.117 495 L HN 0.441 nan 8.230 nan 0.000 0.456 496 T N -0.303 114.217 114.554 -0.057 0.000 2.701 496 T HA 0.196 4.550 4.350 0.007 0.000 0.303 496 T C 1.465 176.091 174.700 -0.122 0.000 1.030 496 T CA -0.468 61.592 62.100 -0.067 0.000 1.010 496 T CB 0.377 69.219 68.868 -0.044 0.000 1.007 496 T HN 0.441 nan 8.240 nan 0.000 0.532 497 L N 0.229 121.370 121.223 -0.136 0.000 2.093 497 L HA -0.099 4.245 4.340 0.007 0.000 0.208 497 L C 3.247 179.857 176.870 -0.434 0.000 1.085 497 L CA 1.592 56.265 54.840 -0.277 0.000 0.755 497 L CB -0.546 41.438 42.059 -0.126 0.000 0.904 497 L HN 0.854 nan 8.230 nan 0.000 0.435 498 Q N -0.117 119.603 119.800 -0.134 0.000 2.119 498 Q HA -0.247 4.097 4.340 0.007 0.000 0.201 498 Q C 2.123 178.098 176.000 -0.042 0.000 0.972 498 Q CA 1.494 57.295 55.803 -0.003 0.000 0.847 498 Q CB 0.052 28.814 28.738 0.040 0.000 0.903 498 Q HN 0.552 nan 8.270 nan 0.000 0.433 499 Q N -0.212 119.546 119.800 -0.070 0.000 2.167 499 Q HA -0.176 4.168 4.340 0.007 0.000 0.202 499 Q C 2.089 178.050 176.000 -0.065 0.000 0.970 499 Q CA 1.328 57.105 55.803 -0.044 0.000 0.855 499 Q CB 0.081 28.797 28.738 -0.036 0.000 0.911 499 Q HN 0.491 nan 8.270 nan 0.000 0.438 500 Q N -0.469 119.238 119.800 -0.155 0.000 2.046 500 Q HA -0.168 4.175 4.340 0.007 0.000 0.200 500 Q C 1.982 177.929 176.000 -0.088 0.000 0.975 500 Q CA 1.144 56.854 55.803 -0.154 0.000 0.836 500 Q CB -0.027 28.561 28.738 -0.249 0.000 0.896 500 Q HN 0.520 nan 8.270 nan 0.000 0.428 501 H N 0.733 119.804 119.070 0.002 0.000 2.321 501 H HA -0.112 4.448 4.556 0.006 0.000 0.300 501 H C 2.045 177.374 175.328 0.001 0.000 1.087 501 H CA 1.408 57.456 56.048 -0.000 0.000 1.319 501 H CB -0.180 29.581 29.762 -0.003 0.000 1.379 501 H HN 0.380 nan 8.280 nan 0.000 0.501 502 Q N 0.248 120.120 119.800 0.120 0.000 2.084 502 Q HA -0.122 4.222 4.340 0.007 0.000 0.202 502 Q C 2.519 178.547 176.000 0.047 0.000 0.978 502 Q CA 1.000 56.844 55.803 0.068 0.000 0.844 502 Q CB 0.015 28.782 28.738 0.048 0.000 0.898 502 Q HN 0.325 nan 8.270 nan 0.000 0.426 503 R N 0.536 121.058 120.500 0.036 0.000 2.073 503 R HA -0.134 4.210 4.340 0.007 0.000 0.229 503 R C 2.271 178.596 176.300 0.042 0.000 1.120 503 R CA 0.781 56.903 56.100 0.036 0.000 0.967 503 R CB -0.175 30.140 30.300 0.026 0.000 0.862 503 R HN 0.213 nan 8.270 nan 0.000 0.436 504 L N 0.649 121.898 121.223 0.042 0.000 2.083 504 L HA -0.058 4.286 4.340 0.007 0.000 0.209 504 L C 2.139 179.031 176.870 0.035 0.000 1.083 504 L CA 2.146 57.011 54.840 0.041 0.000 0.752 504 L CB -0.552 41.539 42.059 0.054 0.000 0.899 504 L HN 0.208 nan 8.230 nan 0.000 0.433 505 A N -1.009 121.833 122.820 0.037 0.000 1.898 505 A HA -0.211 4.113 4.320 0.007 0.000 0.216 505 A C 2.171 179.758 177.584 0.004 0.000 1.181 505 A CA 1.572 53.620 52.037 0.018 0.000 0.620 505 A CB -0.567 18.445 19.000 0.020 0.000 0.819 505 A HN 0.644 nan 8.150 nan 0.000 0.442 506 Q N -0.231 119.578 119.800 0.015 0.000 2.096 506 Q HA -0.141 4.203 4.340 0.007 0.000 0.204 506 Q C 2.088 178.094 176.000 0.010 0.000 0.982 506 Q CA 1.582 57.389 55.803 0.006 0.000 0.850 506 Q CB -0.404 28.352 28.738 0.030 0.000 0.901 506 Q HN 0.670 nan 8.270 nan 0.000 0.422 507 L N 0.242 121.497 121.223 0.052 0.000 2.017 507 L HA -0.201 4.143 4.340 0.007 0.000 0.208 507 L C 2.333 179.231 176.870 0.048 0.000 1.073 507 L CA 1.026 55.925 54.840 0.099 0.000 0.745 507 L CB -0.479 41.637 42.059 0.096 0.000 0.894 507 L HN 0.277 nan 8.230 nan 0.000 0.432 508 L N -0.556 120.675 121.223 0.013 0.000 2.131 508 L HA -0.211 4.133 4.340 0.007 0.000 0.210 508 L C 2.479 179.317 176.870 -0.054 0.000 1.092 508 L CA 0.989 55.823 54.840 -0.010 0.000 0.759 508 L CB -0.419 41.633 42.059 -0.010 0.000 0.903 508 L HN 0.313 nan 8.230 nan 0.000 0.435 509 L N -0.479 120.690 121.223 -0.090 0.000 2.156 509 L HA -0.173 4.171 4.340 0.007 0.000 0.208 509 L C 2.444 179.090 176.870 -0.374 0.000 1.095 509 L CA 1.023 55.757 54.840 -0.177 0.000 0.770 509 L CB -0.228 41.738 42.059 -0.154 0.000 0.914 509 L HN 0.238 nan 8.230 nan 0.000 0.439 510 I N -0.242 120.141 120.570 -0.311 0.000 2.315 510 I HA -0.293 3.881 4.170 0.007 0.000 0.248 510 I C 2.334 178.346 176.117 -0.175 0.000 1.117 510 I CA 1.113 62.185 61.300 -0.380 0.000 1.404 510 I CB -0.114 37.767 38.000 -0.199 0.000 1.071 510 I HN 0.249 nan 8.210 nan 0.000 0.419 511 L N -0.330 120.857 121.223 -0.059 0.000 2.187 511 L HA -0.235 4.109 4.340 0.007 0.000 0.213 511 L C 2.645 179.519 176.870 0.008 0.000 1.100 511 L CA 1.076 55.922 54.840 0.010 0.000 0.765 511 L CB -0.577 41.493 42.059 0.019 0.000 0.904 511 L HN 0.226 nan 8.230 nan 0.000 0.437 512 S N -1.106 114.571 115.700 -0.038 0.000 2.383 512 S HA -0.163 4.311 4.470 0.007 0.000 0.227 512 S C 1.829 176.515 174.600 0.142 0.000 1.026 512 S CA 0.929 59.144 58.200 0.025 0.000 0.981 512 S CB -0.222 62.974 63.200 -0.007 0.000 0.818 512 S HN 0.534 nan 8.310 nan 0.000 0.472 513 H N 0.154 119.234 119.070 0.017 0.000 2.357 513 H HA 0.042 4.602 4.556 0.007 0.000 0.301 513 H C 2.077 177.440 175.328 0.058 0.000 1.082 513 H CA 1.453 57.520 56.048 0.032 0.000 1.342 513 H CB -0.051 29.698 29.762 -0.023 0.000 1.389 513 H HN 0.360 nan 8.280 nan 0.000 0.511 514 I N 0.742 121.403 120.570 0.153 0.000 2.286 514 I HA -0.238 3.936 4.170 0.007 0.000 0.248 514 I C 2.693 178.848 176.117 0.064 0.000 1.115 514 I CA 0.913 62.264 61.300 0.086 0.000 1.392 514 I CB -0.098 37.946 38.000 0.074 0.000 1.065 514 I HN 0.127 nan 8.210 nan 0.000 0.418 515 R N 0.772 121.321 120.500 0.082 0.000 2.096 515 R HA -0.252 4.092 4.340 0.007 0.000 0.235 515 R C 2.289 178.638 176.300 0.082 0.000 1.127 515 R CA 1.903 58.043 56.100 0.068 0.000 0.968 515 R CB -0.894 29.456 30.300 0.084 0.000 0.861 515 R HN 0.421 nan 8.270 nan 0.000 0.440 516 H N -0.164 118.927 119.070 0.035 0.000 2.321 516 H HA 0.012 4.572 4.556 0.006 0.000 0.300 516 H C 1.801 177.132 175.328 0.005 0.000 1.087 516 H CA 2.563 58.626 56.048 0.024 0.000 1.319 516 H CB -0.131 29.647 29.762 0.027 0.000 1.379 516 H HN 0.196 nan 8.280 nan 0.000 0.501 517 M N -0.860 118.706 119.600 -0.058 0.000 2.159 517 M HA -0.175 4.309 4.480 0.007 0.000 0.263 517 M C 2.611 178.830 176.300 -0.136 0.000 1.063 517 M CA 1.659 56.887 55.300 -0.119 0.000 1.110 517 M CB -0.265 32.319 32.600 -0.026 0.000 1.374 517 M HN 0.323 nan 8.290 nan 0.000 0.411 518 S N 0.720 116.352 115.700 -0.114 0.000 2.368 518 S HA -0.141 4.333 4.470 0.007 0.000 0.225 518 S C 1.452 175.940 174.600 -0.186 0.000 1.030 518 S CA 1.710 59.809 58.200 -0.168 0.000 0.999 518 S CB -0.425 62.673 63.200 -0.170 0.000 0.844 518 S HN 0.545 nan 8.310 nan 0.000 0.459 519 N N 0.384 118.997 118.700 -0.144 0.000 2.120 519 N HA -0.065 4.679 4.740 0.007 0.000 0.188 519 N C 1.852 177.296 175.510 -0.111 0.000 1.024 519 N CA 1.111 54.097 53.050 -0.108 0.000 0.852 519 N CB -0.029 38.428 38.487 -0.051 0.000 1.003 519 N HN 0.324 nan 8.380 nan 0.000 0.424 520 K N 0.634 120.920 120.400 -0.190 0.000 2.057 520 K HA -0.050 4.274 4.320 0.007 0.000 0.206 520 K C 2.180 178.757 176.600 -0.039 0.000 1.050 520 K CA 1.084 57.286 56.287 -0.141 0.000 0.935 520 K CB -0.673 31.683 32.500 -0.240 0.000 0.715 520 K HN 0.231 nan 8.250 nan 0.000 0.439 521 G N 1.396 110.157 108.800 -0.065 0.000 2.422 521 G HA2 -0.273 3.691 3.960 0.007 0.000 0.218 521 G HA3 -0.273 3.691 3.960 0.007 0.000 0.218 521 G C 1.604 176.520 174.900 0.027 0.000 1.146 521 G CA 0.890 45.983 45.100 -0.011 0.000 0.769 521 G HN 0.165 nan 8.290 nan 0.000 0.547 522 M N 0.836 120.404 119.600 -0.054 0.000 2.086 522 M HA 0.031 4.515 4.480 0.007 0.000 0.261 522 M C 2.403 178.790 176.300 0.146 0.000 1.067 522 M CA 1.593 56.876 55.300 -0.029 0.000 1.116 522 M CB -0.410 32.110 32.600 -0.133 0.000 1.348 522 M HN 0.372 nan 8.290 nan 0.000 0.407 523 E N -1.472 118.813 120.200 0.141 0.000 2.118 523 E HA -0.272 4.082 4.350 0.007 0.000 0.195 523 E C 2.109 178.807 176.600 0.163 0.000 0.992 523 E CA 1.331 57.833 56.400 0.171 0.000 0.804 523 E CB -0.575 29.182 29.700 0.095 0.000 0.741 523 E HN 0.647 nan 8.360 nan 0.000 0.458 524 H N 0.862 119.968 119.070 0.061 0.000 2.326 524 H HA -0.106 4.454 4.556 0.006 0.000 0.301 524 H C 2.267 177.634 175.328 0.065 0.000 1.081 524 H CA 1.223 57.300 56.048 0.049 0.000 1.334 524 H CB 0.058 29.834 29.762 0.025 0.000 1.385 524 H HN 0.146 nan 8.280 nan 0.000 0.504 525 L N 0.482 121.771 121.223 0.111 0.000 2.083 525 L HA -0.179 4.165 4.340 0.007 0.000 0.209 525 L C 2.058 178.936 176.870 0.013 0.000 1.083 525 L CA 1.469 56.340 54.840 0.052 0.000 0.752 525 L CB -1.045 41.058 42.059 0.072 0.000 0.899 525 L HN 0.152 nan 8.230 nan 0.000 0.433 526 Y N -0.192 120.127 120.300 0.032 0.000 2.242 526 Y HA -0.205 4.349 4.550 0.007 0.000 0.291 526 Y C 2.980 178.870 175.900 -0.016 0.000 1.137 526 Y CA 1.590 59.706 58.100 0.028 0.000 1.181 526 Y CB -0.737 37.749 38.460 0.044 0.000 0.989 526 Y HN 0.469 nan 8.280 nan 0.000 0.527 527 S N -0.988 114.778 115.700 0.110 0.000 2.383 527 S HA -0.187 4.286 4.470 0.007 0.000 0.227 527 S C 1.964 176.536 174.600 -0.048 0.000 1.026 527 S CA 1.268 59.472 58.200 0.007 0.000 0.981 527 S CB -0.362 62.806 63.200 -0.054 0.000 0.818 527 S HN 0.241 nan 8.310 nan 0.000 0.472 528 M N 1.669 121.202 119.600 -0.112 0.000 2.156 528 M HA 0.125 4.608 4.480 0.007 0.000 0.264 528 M C 2.302 178.584 176.300 -0.032 0.000 1.067 528 M CA 1.606 56.843 55.300 -0.105 0.000 1.131 528 M CB -1.236 31.278 32.600 -0.143 0.000 1.368 528 M HN 0.405 nan 8.290 nan 0.000 0.416 529 K N 0.640 121.040 120.400 0.000 0.000 2.074 529 K HA -0.142 4.182 4.320 0.007 0.000 0.209 529 K C 1.897 178.517 176.600 0.033 0.000 1.048 529 K CA 1.998 58.299 56.287 0.023 0.000 0.926 529 K CB -0.743 31.787 32.500 0.051 0.000 0.713 529 K HN 0.363 nan 8.250 nan 0.000 0.444 530 C N 0.718 120.048 119.300 0.050 0.000 2.432 530 C HA 0.047 4.510 4.460 0.007 0.000 0.280 530 C C 1.977 176.974 174.990 0.011 0.000 1.353 530 C CA 0.587 59.628 59.018 0.038 0.000 1.766 530 C CB -0.655 27.111 27.740 0.043 0.000 1.924 530 C HN 0.459 nan 8.230 nan 0.000 0.509 531 K N 1.026 121.424 120.400 -0.004 0.000 2.505 531 K HA 0.056 4.379 4.320 0.007 0.000 0.192 531 K C 0.089 176.680 176.600 -0.013 0.000 1.025 531 K CA 0.031 56.310 56.287 -0.013 0.000 1.086 531 K CB -0.147 32.338 32.500 -0.025 0.000 0.840 531 K HN 0.410 nan 8.250 nan 0.000 0.514 532 N N 0.509 119.203 118.700 -0.010 0.000 2.725 532 N HA -0.155 4.588 4.740 0.007 0.000 0.251 532 N C -0.333 175.162 175.510 -0.025 0.000 1.031 532 N CA 0.658 53.698 53.050 -0.017 0.000 0.720 532 N CB -1.179 37.298 38.487 -0.016 0.000 0.930 532 N HN -0.000 nan 8.380 nan 0.000 0.543 533 V N -0.721 119.178 119.914 -0.025 0.000 3.276 533 V HA 0.149 4.273 4.120 0.007 0.000 0.319 533 V C 0.480 176.559 176.094 -0.024 0.000 1.427 533 V CA 0.017 62.302 62.300 -0.025 0.000 1.102 533 V CB 1.290 33.101 31.823 -0.020 0.000 1.020 533 V HN 0.087 nan 8.190 nan 0.000 0.456 534 V N 2.326 122.219 119.914 -0.035 0.000 2.384 534 V HA 0.435 4.559 4.120 0.007 0.000 0.287 534 V C -2.197 173.822 176.094 -0.125 0.000 1.020 534 V CA -1.784 60.493 62.300 -0.039 0.000 0.850 534 V CB 1.760 33.576 31.823 -0.011 0.000 0.987 534 V HN 0.318 nan 8.190 nan 0.000 0.436 535 P HA 0.162 nan 4.420 nan 0.000 0.269 535 P C -0.282 176.685 177.300 -0.555 0.000 1.217 535 P CA -0.266 62.534 63.100 -0.500 0.000 0.783 535 P CB 0.464 31.624 31.700 -0.901 0.000 0.898 536 L N 2.570 123.529 121.223 -0.439 0.000 2.415 536 L HA 0.123 4.467 4.340 0.007 0.000 0.269 536 L C -0.361 176.367 176.870 -0.236 0.000 1.244 536 L CA -0.087 54.599 54.840 -0.257 0.000 1.113 536 L CB -1.065 40.908 42.059 -0.143 0.000 1.352 536 L HN 0.340 nan 8.230 nan 0.000 0.433 537 Y N 0.954 121.239 120.300 -0.024 0.000 2.504 537 Y HA 0.130 4.684 4.550 0.007 0.000 0.339 537 Y C 1.344 177.215 175.900 -0.049 0.000 0.974 537 Y CA -1.083 56.998 58.100 -0.032 0.000 1.232 537 Y CB 0.326 38.768 38.460 -0.030 0.000 1.108 537 Y HN 0.403 nan 8.280 nan 0.000 0.509 538 D N 1.436 121.890 120.400 0.090 0.000 2.133 538 D HA -0.236 4.408 4.640 0.007 0.000 0.192 538 D C 2.093 178.385 176.300 -0.014 0.000 1.001 538 D CA 1.543 55.557 54.000 0.024 0.000 0.844 538 D CB 0.101 40.910 40.800 0.015 0.000 0.944 538 D HN 0.503 nan 8.370 nan 0.000 0.447 539 L N 0.498 121.705 121.223 -0.026 0.000 2.056 539 L HA -0.060 4.284 4.340 0.007 0.000 0.207 539 L C 2.203 178.971 176.870 -0.170 0.000 1.078 539 L CA 1.141 55.926 54.840 -0.092 0.000 0.749 539 L CB -0.718 41.284 42.059 -0.095 0.000 0.901 539 L HN -0.001 nan 8.230 nan 0.000 0.433 540 L N -0.889 120.253 121.223 -0.135 0.000 2.046 540 L HA -0.190 4.153 4.340 0.007 0.000 0.208 540 L C 2.289 179.036 176.870 -0.204 0.000 1.077 540 L CA 1.785 56.491 54.840 -0.223 0.000 0.747 540 L CB -0.518 41.514 42.059 -0.044 0.000 0.896 540 L HN 0.278 nan 8.230 nan 0.000 0.432 541 L N -0.841 120.331 121.223 -0.085 0.000 2.131 541 L HA -0.197 4.147 4.340 0.007 0.000 0.210 541 L C 2.531 179.355 176.870 -0.077 0.000 1.092 541 L CA 1.279 56.081 54.840 -0.064 0.000 0.759 541 L CB -0.599 41.446 42.059 -0.024 0.000 0.903 541 L HN 0.385 nan 8.230 nan 0.000 0.435 542 E N -0.284 119.855 120.200 -0.101 0.000 2.051 542 E HA -0.217 4.137 4.350 0.007 0.000 0.192 542 E C 2.291 178.819 176.600 -0.121 0.000 0.991 542 E CA 1.196 57.544 56.400 -0.087 0.000 0.799 542 E CB -0.020 29.625 29.700 -0.092 0.000 0.748 542 E HN 0.374 nan 8.360 nan 0.000 0.449 543 M N 0.299 119.723 119.600 -0.293 0.000 2.175 543 M HA -0.108 4.376 4.480 0.007 0.000 0.264 543 M C 2.444 178.723 176.300 -0.034 0.000 1.063 543 M CA 0.932 55.962 55.300 -0.450 0.000 1.119 543 M CB -1.036 30.716 32.600 -1.412 0.000 1.377 543 M HN 0.142 nan 8.290 nan 0.000 0.415 544 L N 1.179 122.365 121.223 -0.062 0.000 2.017 544 L HA -0.185 4.159 4.340 0.007 0.000 0.208 544 L C 1.949 178.902 176.870 0.138 0.000 1.073 544 L CA 2.272 57.157 54.840 0.076 0.000 0.745 544 L CB -1.092 40.861 42.059 -0.176 0.000 0.894 544 L HN 0.302 nan 8.230 nan 0.000 0.432 545 D N -0.414 120.057 120.400 0.118 0.000 2.149 545 D HA -0.210 4.434 4.640 0.007 0.000 0.198 545 D C 2.024 178.470 176.300 0.243 0.000 0.990 545 D CA 1.292 55.425 54.000 0.223 0.000 0.839 545 D CB -0.074 40.797 40.800 0.117 0.000 0.948 545 D HN 0.475 nan 8.370 nan 0.000 0.460 546 A N -0.605 122.319 122.820 0.173 0.000 2.225 546 A HA -0.090 4.234 4.320 0.007 0.000 0.215 546 A C 0.903 178.505 177.584 0.031 0.000 1.164 546 A CA 0.866 52.952 52.037 0.081 0.000 0.710 546 A CB -0.422 18.585 19.000 0.012 0.000 0.780 546 A HN 0.391 nan 8.150 nan 0.000 0.473 547 H N 0.000 119.254 119.070 0.307 0.000 2.539 547 H HA 0.000 4.560 4.556 0.006 0.000 0.296 547 H CA 0.000 56.242 56.048 0.324 0.000 1.023 547 H CB 0.000 30.003 29.762 0.401 0.000 1.292 547 H HN 0.000 nan 8.280 nan 0.000 0.496