REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l03_1_B DATA FIRST_RESID 305 DATA SEQUENCE SLALSLTADQ MVSALLDAEP PILYSEYDPT RPFSEASMMG LLTNLADREL DATA SEQUENCE VHMINWAKRV PGFVDLTLHD QVHLLECAWL EILMIGLVWR SMEHPGKLLF DATA SEQUENCE APNLLLDRNQ GKCVEGMVEI FDMLLATSSR FRMMNLQGEE FVCLKSIILL DATA SEQUENCE NSGVYTFLSX XXKSLEEKDH IHRVLDKITD TLIHLMAKAG LTLQQQHQRL DATA SEQUENCE AQLLLILSHI RHMSNKGMEH LYSMKXKNVV PLSDLLLEML DAHRLH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.620 174.600 0.033 0.000 1.055 305 S CA 0.000 58.211 58.200 0.018 0.000 1.107 305 S CB 0.000 63.248 63.200 0.079 0.000 0.593 306 L N 4.446 125.682 121.223 0.022 0.000 1.990 306 L HA -0.037 4.296 4.340 -0.012 0.000 0.213 306 L C 3.040 179.924 176.870 0.024 0.000 1.072 306 L CA 2.829 57.679 54.840 0.017 0.000 0.755 306 L CB -1.316 40.749 42.059 0.010 0.000 0.889 306 L HN 0.893 nan 8.230 nan 0.000 0.432 307 A N -0.485 122.358 122.820 0.039 0.000 1.915 307 A HA -0.252 4.060 4.320 -0.012 0.000 0.220 307 A C 2.332 179.926 177.584 0.015 0.000 1.198 307 A CA 2.235 54.288 52.037 0.026 0.000 0.647 307 A CB -1.065 17.956 19.000 0.035 0.000 0.825 307 A HN 0.433 nan 8.150 nan 0.000 0.456 308 L N 0.295 121.537 121.223 0.033 0.000 2.127 308 L HA -0.169 4.164 4.340 -0.012 0.000 0.211 308 L C 2.540 179.414 176.870 0.008 0.000 1.089 308 L CA 1.649 56.501 54.840 0.021 0.000 0.757 308 L CB -0.518 41.565 42.059 0.041 0.000 0.899 308 L HN 0.643 nan 8.230 nan 0.000 0.434 309 S N -1.242 114.462 115.700 0.007 0.000 2.575 309 S HA 0.178 4.641 4.470 -0.012 0.000 0.215 309 S C 0.679 175.273 174.600 -0.009 0.000 0.966 309 S CA -0.389 57.810 58.200 -0.001 0.000 0.911 309 S CB -0.363 62.837 63.200 0.000 0.000 0.780 309 S HN 0.186 nan 8.310 nan 0.000 0.514 310 L N 3.028 124.244 121.223 -0.011 0.000 2.439 310 L HA 0.260 4.593 4.340 -0.012 0.000 0.269 310 L C 1.252 178.102 176.870 -0.033 0.000 1.179 310 L CA -0.328 54.501 54.840 -0.019 0.000 0.828 310 L CB 0.778 42.827 42.059 -0.017 0.000 1.106 310 L HN 0.342 nan 8.230 nan 0.000 0.467 311 T N -0.532 113.996 114.554 -0.044 0.000 2.824 311 T HA 0.382 4.725 4.350 -0.012 0.000 0.277 311 T C 1.104 175.749 174.700 -0.093 0.000 0.975 311 T CA -0.164 61.891 62.100 -0.075 0.000 0.966 311 T CB 1.461 70.278 68.868 -0.085 0.000 1.054 311 T HN 0.637 nan 8.240 nan 0.000 0.533 312 A N 0.890 123.610 122.820 -0.167 0.000 1.865 312 A HA -0.098 4.215 4.320 -0.012 0.000 0.217 312 A C 2.098 179.621 177.584 -0.100 0.000 1.191 312 A CA 1.826 53.760 52.037 -0.172 0.000 0.623 312 A CB -1.200 17.541 19.000 -0.430 0.000 0.826 312 A HN 0.943 nan 8.150 nan 0.000 0.444 313 D N -0.557 119.759 120.400 -0.140 0.000 2.182 313 D HA -0.159 4.474 4.640 -0.012 0.000 0.201 313 D C 2.143 178.437 176.300 -0.010 0.000 0.986 313 D CA 1.506 55.490 54.000 -0.026 0.000 0.847 313 D CB -0.301 40.490 40.800 -0.015 0.000 0.942 313 D HN 0.658 nan 8.370 nan 0.000 0.467 314 Q N -0.372 119.411 119.800 -0.028 0.000 2.172 314 Q HA -0.072 4.260 4.340 -0.012 0.000 0.200 314 Q C 2.091 178.085 176.000 -0.010 0.000 0.964 314 Q CA 0.649 56.443 55.803 -0.014 0.000 0.855 314 Q CB -0.052 28.674 28.738 -0.019 0.000 0.918 314 Q HN 0.166 nan 8.270 nan 0.000 0.444 315 M N 0.302 119.891 119.600 -0.017 0.000 2.086 315 M HA -0.135 4.338 4.480 -0.012 0.000 0.261 315 M C 1.873 178.172 176.300 -0.002 0.000 1.067 315 M CA 1.503 56.796 55.300 -0.013 0.000 1.116 315 M CB -0.249 32.340 32.600 -0.017 0.000 1.348 315 M HN -0.021 nan 8.290 nan 0.000 0.407 316 V N -0.373 119.547 119.914 0.010 0.000 2.343 316 V HA -0.250 3.863 4.120 -0.012 0.000 0.247 316 V C 2.410 178.517 176.094 0.021 0.000 1.051 316 V CA 2.077 64.389 62.300 0.020 0.000 1.036 316 V CB -1.112 30.735 31.823 0.041 0.000 0.654 316 V HN 0.567 nan 8.190 nan 0.000 0.451 317 S N -0.077 115.636 115.700 0.021 0.000 2.356 317 S HA -0.175 4.288 4.470 -0.012 0.000 0.223 317 S C 2.239 176.853 174.600 0.024 0.000 1.032 317 S CA 1.460 59.674 58.200 0.024 0.000 1.005 317 S CB -0.496 62.716 63.200 0.020 0.000 0.867 317 S HN 0.655 nan 8.310 nan 0.000 0.449 318 A N 1.578 124.406 122.820 0.014 0.000 1.883 318 A HA -0.071 4.241 4.320 -0.012 0.000 0.217 318 A C 2.124 179.721 177.584 0.023 0.000 1.186 318 A CA 1.359 53.402 52.037 0.011 0.000 0.624 318 A CB -0.838 18.159 19.000 -0.006 0.000 0.822 318 A HN 0.466 nan 8.150 nan 0.000 0.444 319 L N -0.759 120.477 121.223 0.022 0.000 2.017 319 L HA -0.177 4.156 4.340 -0.012 0.000 0.208 319 L C 2.616 179.536 176.870 0.082 0.000 1.073 319 L CA 1.129 56.000 54.840 0.053 0.000 0.745 319 L CB -0.710 41.367 42.059 0.030 0.000 0.894 319 L HN 0.359 nan 8.230 nan 0.000 0.432 320 L N -0.361 120.894 121.223 0.053 0.000 2.042 320 L HA -0.249 4.084 4.340 -0.012 0.000 0.210 320 L C 2.145 179.060 176.870 0.076 0.000 1.076 320 L CA 1.272 56.148 54.840 0.059 0.000 0.749 320 L CB -0.559 41.527 42.059 0.046 0.000 0.893 320 L HN 0.355 nan 8.230 nan 0.000 0.432 321 D N -0.192 120.250 120.400 0.069 0.000 2.317 321 D HA -0.036 4.597 4.640 -0.012 0.000 0.211 321 D C 1.945 178.304 176.300 0.097 0.000 0.966 321 D CA 1.069 55.112 54.000 0.072 0.000 0.876 321 D CB 0.345 41.176 40.800 0.053 0.000 0.927 321 D HN 0.300 nan 8.370 nan 0.000 0.519 322 A N 0.771 123.666 122.820 0.125 0.000 2.238 322 A HA -0.038 4.274 4.320 -0.012 0.000 0.208 322 A C 0.954 178.729 177.584 0.319 0.000 1.177 322 A CA 0.172 52.325 52.037 0.192 0.000 0.804 322 A CB 0.091 19.174 19.000 0.137 0.000 0.823 322 A HN -0.056 nan 8.150 nan 0.000 0.482 323 E N 1.735 122.064 120.200 0.216 0.000 2.452 323 E HA 0.122 4.464 4.350 -0.012 0.000 0.261 323 E C -2.059 174.605 176.600 0.107 0.000 0.987 323 E CA -1.089 55.393 56.400 0.135 0.000 0.926 323 E CB 0.433 30.185 29.700 0.088 0.000 0.934 323 E HN 0.384 nan 8.360 nan 0.000 0.452 324 P HA 0.274 nan 4.420 nan 0.000 0.276 324 P C -2.385 174.896 177.300 -0.031 0.000 1.261 324 P CA -1.160 61.958 63.100 0.031 0.000 0.800 324 P CB -0.208 31.485 31.700 -0.012 0.000 1.066 325 P HA 0.324 nan 4.420 nan 0.000 0.276 325 P C -0.164 177.068 177.300 -0.114 0.000 1.252 325 P CA -0.281 62.752 63.100 -0.111 0.000 0.802 325 P CB 0.718 32.315 31.700 -0.172 0.000 1.035 326 I N 1.595 122.130 120.570 -0.058 0.000 2.396 326 I HA 0.144 4.307 4.170 -0.012 0.000 0.289 326 I C 0.737 176.811 176.117 -0.073 0.000 1.056 326 I CA -0.348 60.909 61.300 -0.071 0.000 1.365 326 I CB 0.089 38.046 38.000 -0.072 0.000 1.407 326 I HN 0.107 nan 8.210 nan 0.000 0.509 327 L N 6.418 127.597 121.223 -0.074 0.000 2.416 327 L HA 0.419 4.752 4.340 -0.012 0.000 0.262 327 L C -0.633 176.213 176.870 -0.040 0.000 1.093 327 L CA -0.754 54.091 54.840 0.008 0.000 0.801 327 L CB 0.730 42.810 42.059 0.035 0.000 1.191 327 L HN 0.373 nan 8.230 nan 0.000 0.459 328 Y N -0.453 119.872 120.300 0.042 0.000 2.419 328 Y HA 0.259 4.802 4.550 -0.011 0.000 0.328 328 Y C 0.806 176.752 175.900 0.078 0.000 1.162 328 Y CA -0.304 57.832 58.100 0.060 0.000 1.174 328 Y CB 1.957 40.451 38.460 0.056 0.000 1.228 328 Y HN 0.626 nan 8.280 nan 0.000 0.473 329 S N 0.160 115.990 115.700 0.217 0.000 2.681 329 S HA 0.248 4.711 4.470 -0.012 0.000 0.270 329 S C 0.139 174.870 174.600 0.218 0.000 1.209 329 S CA -0.771 57.544 58.200 0.192 0.000 0.988 329 S CB 0.920 64.222 63.200 0.170 0.000 1.006 329 S HN 0.754 nan 8.310 nan 0.000 0.558 330 E N -0.204 120.103 120.200 0.179 0.000 2.370 330 E HA 0.100 4.443 4.350 -0.012 0.000 0.194 330 E C -0.936 175.762 176.600 0.163 0.000 1.057 330 E CA -0.306 56.180 56.400 0.144 0.000 1.011 330 E CB -0.074 29.685 29.700 0.097 0.000 1.132 330 E HN 0.600 nan 8.360 nan 0.000 0.450 331 Y N 2.534 122.889 120.300 0.093 0.000 2.881 331 Y HA -0.113 4.430 4.550 -0.012 0.000 0.335 331 Y C -0.164 175.752 175.900 0.027 0.000 1.263 331 Y CA -0.179 57.969 58.100 0.080 0.000 1.572 331 Y CB 0.206 38.734 38.460 0.113 0.000 1.237 331 Y HN -0.074 nan 8.280 nan 0.000 0.568 332 D N 8.840 128.913 120.400 -0.545 0.000 2.453 332 D HA 0.314 4.947 4.640 -0.012 0.000 0.238 332 D C -2.263 173.496 176.300 -0.901 0.000 1.088 332 D CA -2.476 51.176 54.000 -0.579 0.000 0.854 332 D CB 1.513 42.156 40.800 -0.261 0.000 1.076 332 D HN 0.360 nan 8.370 nan 0.000 0.533 333 P HA -0.034 nan 4.420 nan 0.000 0.242 333 P C 0.877 177.983 177.300 -0.323 0.000 1.197 333 P CA 0.510 63.211 63.100 -0.666 0.000 0.765 333 P CB -0.090 31.399 31.700 -0.350 0.000 0.936 334 T N -3.427 110.960 114.554 -0.279 0.000 3.113 334 T HA 0.115 4.458 4.350 -0.012 0.000 0.256 334 T C 0.902 175.510 174.700 -0.153 0.000 1.131 334 T CA 0.033 62.032 62.100 -0.168 0.000 1.074 334 T CB -0.102 68.689 68.868 -0.129 0.000 0.944 334 T HN 0.102 nan 8.240 nan 0.000 0.516 335 R N 1.726 122.102 120.500 -0.206 0.000 2.686 335 R HA 0.535 4.868 4.340 -0.012 0.000 0.286 335 R C -2.889 173.292 176.300 -0.199 0.000 0.969 335 R CA -2.188 53.815 56.100 -0.162 0.000 0.898 335 R CB 1.376 31.592 30.300 -0.139 0.000 1.183 335 R HN 0.173 nan 8.270 nan 0.000 0.456 336 P HA 0.146 nan 4.420 nan 0.000 0.274 336 P C -0.700 176.548 177.300 -0.088 0.000 1.237 336 P CA -0.244 62.786 63.100 -0.117 0.000 0.793 336 P CB 0.522 32.207 31.700 -0.025 0.000 0.977 337 F N 0.545 120.534 119.950 0.064 0.000 2.471 337 F HA 0.173 4.693 4.527 -0.011 0.000 0.353 337 F C 1.601 177.412 175.800 0.017 0.000 1.113 337 F CA 0.271 58.300 58.000 0.048 0.000 1.262 337 F CB 0.743 39.761 39.000 0.030 0.000 1.146 337 F HN 0.301 nan 8.300 nan 0.000 0.578 338 S N 1.229 117.069 115.700 0.234 0.000 2.689 338 S HA 0.266 4.729 4.470 -0.012 0.000 0.306 338 S C 0.830 175.478 174.600 0.080 0.000 1.104 338 S CA -0.793 57.479 58.200 0.120 0.000 0.973 338 S CB 1.674 64.919 63.200 0.074 0.000 1.121 338 S HN 0.784 nan 8.310 nan 0.000 0.523 339 E N 0.835 121.052 120.200 0.029 0.000 2.086 339 E HA -0.263 4.080 4.350 -0.012 0.000 0.200 339 E C 1.997 178.603 176.600 0.010 0.000 1.012 339 E CA 1.764 58.163 56.400 -0.001 0.000 0.812 339 E CB -0.606 29.091 29.700 -0.005 0.000 0.743 339 E HN 0.785 nan 8.360 nan 0.000 0.453 340 A N 0.595 123.429 122.820 0.023 0.000 1.898 340 A HA -0.170 4.142 4.320 -0.012 0.000 0.216 340 A C 2.370 179.980 177.584 0.043 0.000 1.181 340 A CA 2.065 54.115 52.037 0.022 0.000 0.620 340 A CB -0.756 18.255 19.000 0.018 0.000 0.819 340 A HN 0.475 nan 8.150 nan 0.000 0.442 341 S N -0.707 115.040 115.700 0.078 0.000 2.387 341 S HA -0.154 4.309 4.470 -0.012 0.000 0.226 341 S C 2.096 176.786 174.600 0.150 0.000 1.026 341 S CA 1.520 59.792 58.200 0.119 0.000 0.972 341 S CB -0.543 62.747 63.200 0.151 0.000 0.814 341 S HN 0.541 nan 8.310 nan 0.000 0.477 342 M N 0.646 120.319 119.600 0.121 0.000 2.067 342 M HA -0.024 4.449 4.480 -0.012 0.000 0.260 342 M C 2.126 178.397 176.300 -0.048 0.000 1.069 342 M CA 1.621 56.910 55.300 -0.019 0.000 1.117 342 M CB -0.273 32.183 32.600 -0.241 0.000 1.334 342 M HN 0.217 nan 8.290 nan 0.000 0.407 343 M N 0.232 119.817 119.600 -0.026 0.000 2.144 343 M HA -0.128 4.344 4.480 -0.012 0.000 0.260 343 M C 2.249 178.554 176.300 0.008 0.000 1.067 343 M CA 1.829 57.125 55.300 -0.007 0.000 1.095 343 M CB -2.083 30.520 32.600 0.005 0.000 1.365 343 M HN 0.536 nan 8.290 nan 0.000 0.406 344 G N -0.070 108.745 108.800 0.026 0.000 2.421 344 G HA2 -0.184 3.769 3.960 -0.012 0.000 0.216 344 G HA3 -0.184 3.769 3.960 -0.012 0.000 0.216 344 G C 1.538 176.465 174.900 0.047 0.000 1.171 344 G CA 0.516 45.639 45.100 0.038 0.000 0.775 344 G HN 0.352 nan 8.290 nan 0.000 0.543 345 L N 0.611 121.871 121.223 0.062 0.000 1.989 345 L HA 0.004 4.337 4.340 -0.012 0.000 0.211 345 L C 2.881 179.761 176.870 0.017 0.000 1.071 345 L CA 1.410 56.292 54.840 0.070 0.000 0.749 345 L CB -0.594 41.535 42.059 0.117 0.000 0.890 345 L HN 0.216 nan 8.230 nan 0.000 0.431 346 L N -1.382 119.810 121.223 -0.052 0.000 2.046 346 L HA -0.204 4.129 4.340 -0.012 0.000 0.208 346 L C 2.441 179.328 176.870 0.028 0.000 1.077 346 L CA 1.828 56.619 54.840 -0.083 0.000 0.747 346 L CB -1.256 40.700 42.059 -0.172 0.000 0.896 346 L HN 0.467 nan 8.230 nan 0.000 0.432 347 T N -3.460 111.118 114.554 0.041 0.000 2.904 347 T HA -0.161 4.182 4.350 -0.012 0.000 0.267 347 T C 1.763 176.499 174.700 0.060 0.000 1.059 347 T CA 1.073 63.212 62.100 0.066 0.000 1.137 347 T CB -0.497 68.404 68.868 0.055 0.000 0.879 347 T HN 0.284 nan 8.240 nan 0.000 0.467 348 N N 1.334 120.066 118.700 0.054 0.000 2.069 348 N HA -0.125 4.608 4.740 -0.012 0.000 0.191 348 N C 1.973 177.528 175.510 0.075 0.000 1.031 348 N CA 1.552 54.637 53.050 0.059 0.000 0.852 348 N CB -0.416 38.108 38.487 0.061 0.000 1.018 348 N HN 0.386 nan 8.380 nan 0.000 0.423 349 L N 1.494 122.768 121.223 0.085 0.000 1.994 349 L HA -0.060 4.273 4.340 -0.012 0.000 0.208 349 L C 2.531 179.471 176.870 0.117 0.000 1.071 349 L CA 2.233 57.136 54.840 0.104 0.000 0.745 349 L CB -1.176 40.949 42.059 0.109 0.000 0.892 349 L HN 0.229 nan 8.230 nan 0.000 0.431 350 A N -0.663 122.235 122.820 0.130 0.000 1.892 350 A HA -0.359 3.954 4.320 -0.012 0.000 0.218 350 A C 2.094 179.743 177.584 0.108 0.000 1.188 350 A CA 2.258 54.389 52.037 0.157 0.000 0.631 350 A CB -1.295 17.835 19.000 0.217 0.000 0.822 350 A HN 0.667 nan 8.150 nan 0.000 0.447 351 D N -1.184 119.256 120.400 0.067 0.000 2.123 351 D HA -0.168 4.465 4.640 -0.012 0.000 0.196 351 D C 2.175 178.506 176.300 0.052 0.000 0.992 351 D CA 1.565 55.581 54.000 0.026 0.000 0.833 351 D CB -0.089 40.720 40.800 0.015 0.000 0.954 351 D HN 0.454 nan 8.370 nan 0.000 0.455 352 R N -0.138 120.414 120.500 0.088 0.000 2.090 352 R HA -0.013 4.320 4.340 -0.012 0.000 0.228 352 R C 2.337 178.752 176.300 0.193 0.000 1.110 352 R CA 1.128 57.302 56.100 0.124 0.000 0.973 352 R CB -0.089 30.295 30.300 0.140 0.000 0.869 352 R HN 0.358 nan 8.270 nan 0.000 0.440 353 E N 0.694 120.998 120.200 0.174 0.000 2.153 353 E HA -0.194 4.149 4.350 -0.012 0.000 0.194 353 E C 1.999 178.706 176.600 0.177 0.000 0.988 353 E CA 0.894 57.408 56.400 0.190 0.000 0.811 353 E CB -0.074 29.706 29.700 0.135 0.000 0.746 353 E HN 0.310 nan 8.360 nan 0.000 0.466 354 L N 0.544 121.839 121.223 0.121 0.000 2.042 354 L HA -0.211 4.122 4.340 -0.012 0.000 0.210 354 L C 2.468 179.382 176.870 0.072 0.000 1.076 354 L CA 0.883 55.774 54.840 0.084 0.000 0.749 354 L CB -0.470 41.583 42.059 -0.010 0.000 0.893 354 L HN 0.076 nan 8.230 nan 0.000 0.432 355 V N -1.027 118.908 119.914 0.035 0.000 2.332 355 V HA -0.315 3.798 4.120 -0.012 0.000 0.248 355 V C 2.431 178.486 176.094 -0.066 0.000 1.055 355 V CA 1.695 63.970 62.300 -0.042 0.000 1.038 355 V CB -0.915 30.839 31.823 -0.115 0.000 0.651 355 V HN 0.480 nan 8.190 nan 0.000 0.450 356 H N -1.015 118.099 119.070 0.074 0.000 2.423 356 H HA -0.056 4.492 4.556 -0.012 0.000 0.297 356 H C 2.242 177.651 175.328 0.135 0.000 1.075 356 H CA 1.843 57.946 56.048 0.092 0.000 1.342 356 H CB -0.052 29.754 29.762 0.074 0.000 1.395 356 H HN 0.392 nan 8.280 nan 0.000 0.530 357 M N 0.569 120.311 119.600 0.236 0.000 2.117 357 M HA -0.138 4.335 4.480 -0.012 0.000 0.262 357 M C 2.062 178.546 176.300 0.306 0.000 1.065 357 M CA 1.397 56.861 55.300 0.273 0.000 1.114 357 M CB -0.077 32.646 32.600 0.205 0.000 1.361 357 M HN 0.100 nan 8.290 nan 0.000 0.408 358 I N 0.768 121.439 120.570 0.168 0.000 2.208 358 I HA -0.356 3.807 4.170 -0.012 0.000 0.245 358 I C 1.968 178.130 176.117 0.075 0.000 1.097 358 I CA 1.155 62.516 61.300 0.101 0.000 1.363 358 I CB -0.704 37.340 38.000 0.073 0.000 1.051 358 I HN 0.373 nan 8.210 nan 0.000 0.413 359 N N 0.025 118.785 118.700 0.100 0.000 2.120 359 N HA -0.245 4.488 4.740 -0.012 0.000 0.188 359 N C 1.465 177.040 175.510 0.108 0.000 1.024 359 N CA 1.354 54.457 53.050 0.089 0.000 0.852 359 N CB -0.555 37.989 38.487 0.095 0.000 1.003 359 N HN 0.532 nan 8.380 nan 0.000 0.424 360 W N 2.109 123.399 121.300 -0.016 0.000 2.335 360 W HA -0.108 4.544 4.660 -0.013 0.000 0.311 360 W C 2.268 178.704 176.519 -0.139 0.000 1.213 360 W CA 2.296 59.614 57.345 -0.046 0.000 1.274 360 W CB -0.516 28.926 29.460 -0.029 0.000 1.148 360 W HN 0.065 nan 8.180 nan 0.000 0.498 361 A N 0.959 123.515 122.820 -0.440 0.000 1.883 361 A HA -0.256 4.056 4.320 -0.012 0.000 0.217 361 A C 1.965 179.012 177.584 -0.896 0.000 1.186 361 A CA 2.185 53.515 52.037 -1.179 0.000 0.624 361 A CB -0.905 17.385 19.000 -1.183 0.000 0.822 361 A HN 0.419 nan 8.150 nan 0.000 0.444 362 K N -0.707 119.477 120.400 -0.361 0.000 2.281 362 K HA -0.126 4.187 4.320 -0.012 0.000 0.203 362 K C 1.693 178.244 176.600 -0.081 0.000 1.046 362 K CA 1.342 57.610 56.287 -0.032 0.000 0.938 362 K CB -0.140 32.386 32.500 0.043 0.000 0.737 362 K HN 0.429 nan 8.250 nan 0.000 0.458 363 R N 0.475 120.846 120.500 -0.215 0.000 2.334 363 R HA 0.103 4.436 4.340 -0.012 0.000 0.216 363 R C -0.216 175.929 176.300 -0.257 0.000 0.905 363 R CA -0.109 55.888 56.100 -0.171 0.000 1.064 363 R CB 0.555 30.792 30.300 -0.105 0.000 1.046 363 R HN -0.101 nan 8.270 nan 0.000 0.508 364 V N 3.850 123.510 119.914 -0.424 0.000 2.427 364 V HA 0.129 4.242 4.120 -0.012 0.000 0.268 364 V C -2.050 173.969 176.094 -0.125 0.000 1.046 364 V CA -1.928 60.154 62.300 -0.364 0.000 0.970 364 V CB 0.860 32.319 31.823 -0.606 0.000 1.001 364 V HN -0.027 nan 8.190 nan 0.000 0.476 365 P HA 0.059 nan 4.420 nan 0.000 0.261 365 P C 1.097 178.411 177.300 0.023 0.000 1.165 365 P CA 1.757 64.847 63.100 -0.017 0.000 0.759 365 P CB 0.361 32.047 31.700 -0.023 0.000 0.772 366 G N 2.351 111.199 108.800 0.080 0.000 2.267 366 G HA2 -0.392 3.561 3.960 -0.012 0.000 0.257 366 G HA3 -0.392 3.561 3.960 -0.012 0.000 0.257 366 G C 0.894 175.909 174.900 0.191 0.000 0.998 366 G CA 0.341 45.548 45.100 0.179 0.000 0.620 366 G HN 0.521 nan 8.290 nan 0.000 0.529 367 F N 2.101 122.037 119.950 -0.023 0.000 2.146 367 F HA 0.035 4.555 4.527 -0.013 0.000 0.298 367 F C 2.666 178.459 175.800 -0.012 0.000 1.096 367 F CA 2.717 60.694 58.000 -0.038 0.000 1.275 367 F CB -0.112 38.808 39.000 -0.133 0.000 1.008 367 F HN 0.411 nan 8.300 nan 0.000 0.480 368 V N -2.557 117.415 119.914 0.098 0.000 3.305 368 V HA -0.132 3.981 4.120 -0.012 0.000 0.269 368 V C 1.255 177.301 176.094 -0.080 0.000 1.157 368 V CA 1.602 63.903 62.300 0.002 0.000 1.157 368 V CB -0.977 30.878 31.823 0.053 0.000 0.772 368 V HN 0.217 nan 8.190 nan 0.000 0.498 369 D N 0.795 121.151 120.400 -0.074 0.000 2.363 369 D HA 0.183 4.816 4.640 -0.012 0.000 0.220 369 D C 0.767 176.952 176.300 -0.192 0.000 0.994 369 D CA 0.587 54.505 54.000 -0.137 0.000 0.890 369 D CB 0.157 40.851 40.800 -0.176 0.000 0.906 369 D HN 0.472 nan 8.370 nan 0.000 0.530 370 L N 0.246 121.344 121.223 -0.208 0.000 2.387 370 L HA 0.244 4.577 4.340 -0.012 0.000 0.266 370 L C 1.133 177.891 176.870 -0.186 0.000 1.059 370 L CA -0.863 53.853 54.840 -0.207 0.000 0.801 370 L CB 1.083 42.995 42.059 -0.244 0.000 1.223 370 L HN -0.141 nan 8.230 nan 0.000 0.456 371 T N -1.860 112.607 114.554 -0.144 0.000 2.856 371 T HA 0.138 4.481 4.350 -0.012 0.000 0.306 371 T C 1.261 175.905 174.700 -0.093 0.000 1.062 371 T CA -0.414 61.615 62.100 -0.118 0.000 1.083 371 T CB 0.574 69.383 68.868 -0.099 0.000 0.984 371 T HN 0.485 nan 8.240 nan 0.000 0.542 372 L N 0.844 122.008 121.223 -0.098 0.000 2.081 372 L HA -0.160 4.172 4.340 -0.012 0.000 0.212 372 L C 2.865 179.790 176.870 0.091 0.000 1.080 372 L CA 1.526 56.345 54.840 -0.034 0.000 0.754 372 L CB -0.672 41.354 42.059 -0.056 0.000 0.893 372 L HN 0.776 nan 8.230 nan 0.000 0.433 373 H N -0.489 118.590 119.070 0.015 0.000 2.387 373 H HA -0.162 4.387 4.556 -0.012 0.000 0.299 373 H C 1.945 177.340 175.328 0.113 0.000 1.099 373 H CA 1.438 57.517 56.048 0.053 0.000 1.315 373 H CB -0.285 29.498 29.762 0.035 0.000 1.380 373 H HN 0.323 nan 8.280 nan 0.000 0.513 374 D N 0.216 120.749 120.400 0.222 0.000 2.123 374 D HA -0.085 4.548 4.640 -0.012 0.000 0.200 374 D C 2.257 178.666 176.300 0.182 0.000 0.976 374 D CA 0.721 54.896 54.000 0.291 0.000 0.831 374 D CB -0.145 40.750 40.800 0.159 0.000 0.974 374 D HN 0.424 nan 8.370 nan 0.000 0.469 375 Q N 0.065 119.855 119.800 -0.016 0.000 2.084 375 Q HA -0.098 4.235 4.340 -0.012 0.000 0.202 375 Q C 2.304 178.436 176.000 0.220 0.000 0.978 375 Q CA 0.860 56.617 55.803 -0.078 0.000 0.844 375 Q CB 0.028 28.629 28.738 -0.228 0.000 0.898 375 Q HN 0.144 nan 8.270 nan 0.000 0.426 376 V N 0.233 120.261 119.914 0.190 0.000 2.295 376 V HA -0.303 3.809 4.120 -0.012 0.000 0.246 376 V C 2.156 178.356 176.094 0.177 0.000 1.049 376 V CA 2.350 64.762 62.300 0.187 0.000 1.024 376 V CB -0.677 31.249 31.823 0.172 0.000 0.648 376 V HN 0.448 nan 8.190 nan 0.000 0.447 377 H N 0.017 119.136 119.070 0.082 0.000 2.319 377 H HA -0.150 4.398 4.556 -0.013 0.000 0.299 377 H C 2.045 177.374 175.328 0.002 0.000 1.092 377 H CA 2.119 58.169 56.048 0.003 0.000 1.302 377 H CB -0.329 29.394 29.762 -0.065 0.000 1.373 377 H HN 0.319 nan 8.280 nan 0.000 0.497 378 L N -0.388 120.815 121.223 -0.034 0.000 2.012 378 L HA -0.202 4.131 4.340 -0.012 0.000 0.210 378 L C 2.650 179.555 176.870 0.058 0.000 1.073 378 L CA 1.355 56.173 54.840 -0.036 0.000 0.748 378 L CB -0.497 41.682 42.059 0.199 0.000 0.891 378 L HN 0.312 nan 8.230 nan 0.000 0.431 379 L N -0.666 120.668 121.223 0.185 0.000 2.093 379 L HA -0.185 4.148 4.340 -0.012 0.000 0.208 379 L C 2.556 179.589 176.870 0.272 0.000 1.085 379 L CA 1.122 56.098 54.840 0.227 0.000 0.755 379 L CB -0.412 41.785 42.059 0.230 0.000 0.904 379 L HN 0.267 nan 8.230 nan 0.000 0.435 380 E N -0.764 119.543 120.200 0.179 0.000 2.118 380 E HA -0.247 4.096 4.350 -0.012 0.000 0.195 380 E C 2.287 179.047 176.600 0.267 0.000 0.992 380 E CA 1.617 58.159 56.400 0.237 0.000 0.804 380 E CB -0.154 29.590 29.700 0.074 0.000 0.741 380 E HN 0.557 nan 8.360 nan 0.000 0.458 381 C N 0.004 119.286 119.300 -0.030 0.000 2.475 381 C HA 0.052 4.505 4.460 -0.012 0.000 0.279 381 C C 2.608 177.640 174.990 0.070 0.000 1.322 381 C CA 0.820 59.785 59.018 -0.090 0.000 1.734 381 C CB -0.467 27.078 27.740 -0.324 0.000 2.005 381 C HN 0.472 nan 8.230 nan 0.000 0.495 382 A N 0.519 123.389 122.820 0.084 0.000 2.267 382 A HA 0.077 4.390 4.320 -0.012 0.000 0.213 382 A C 1.897 179.510 177.584 0.048 0.000 1.192 382 A CA 0.207 52.273 52.037 0.050 0.000 0.851 382 A CB -0.628 18.420 19.000 0.081 0.000 0.881 382 A HN 0.840 nan 8.150 nan 0.000 0.494 383 W N -0.503 120.849 121.300 0.086 0.000 2.338 383 W HA -0.207 4.447 4.660 -0.010 0.000 0.304 383 W C 1.171 177.715 176.519 0.042 0.000 1.212 383 W CA 1.296 58.684 57.345 0.072 0.000 1.264 383 W CB -1.099 28.409 29.460 0.080 0.000 1.142 383 W HN 0.293 nan 8.180 nan 0.000 0.512 384 L N 1.822 122.468 121.223 -0.961 0.000 2.109 384 L HA -0.057 4.276 4.340 -0.012 0.000 0.207 384 L C 2.588 179.244 176.870 -0.357 0.000 1.086 384 L CA 1.966 56.287 54.840 -0.865 0.000 0.760 384 L CB -0.952 40.334 42.059 -1.289 0.000 0.910 384 L HN -0.027 nan 8.230 nan 0.000 0.437 385 E N -0.348 119.684 120.200 -0.279 0.000 2.085 385 E HA -0.257 4.086 4.350 -0.012 0.000 0.194 385 E C 2.245 178.809 176.600 -0.059 0.000 0.994 385 E CA 1.810 58.135 56.400 -0.124 0.000 0.801 385 E CB -0.246 29.412 29.700 -0.070 0.000 0.743 385 E HN 0.539 nan 8.360 nan 0.000 0.453 386 I N 0.976 121.522 120.570 -0.039 0.000 2.252 386 I HA -0.271 3.892 4.170 -0.012 0.000 0.245 386 I C 2.343 178.442 176.117 -0.030 0.000 1.102 386 I CA 0.919 62.195 61.300 -0.040 0.000 1.385 386 I CB -0.204 37.779 38.000 -0.028 0.000 1.064 386 I HN 0.100 nan 8.210 nan 0.000 0.414 387 L N -0.322 120.909 121.223 0.014 0.000 2.079 387 L HA -0.249 4.084 4.340 -0.012 0.000 0.210 387 L C 2.628 179.499 176.870 0.002 0.000 1.081 387 L CA 1.500 56.364 54.840 0.039 0.000 0.752 387 L CB -0.471 41.659 42.059 0.119 0.000 0.896 387 L HN 0.293 nan 8.230 nan 0.000 0.433 388 M N -0.769 118.812 119.600 -0.032 0.000 2.132 388 M HA -0.215 4.258 4.480 -0.012 0.000 0.263 388 M C 2.377 178.668 176.300 -0.014 0.000 1.065 388 M CA 1.726 56.991 55.300 -0.058 0.000 1.122 388 M CB -0.221 32.331 32.600 -0.080 0.000 1.365 388 M HN 0.222 nan 8.290 nan 0.000 0.411 389 I N 0.056 120.661 120.570 0.060 0.000 2.394 389 I HA -0.168 3.995 4.170 -0.012 0.000 0.251 389 I C 2.171 178.508 176.117 0.366 0.000 1.136 389 I CA 1.338 62.768 61.300 0.217 0.000 1.425 389 I CB -0.310 37.840 38.000 0.251 0.000 1.079 389 I HN 0.280 nan 8.210 nan 0.000 0.425 390 G N 1.022 109.976 108.800 0.256 0.000 2.421 390 G HA2 -0.299 3.654 3.960 -0.012 0.000 0.216 390 G HA3 -0.299 3.654 3.960 -0.012 0.000 0.216 390 G C 1.552 176.506 174.900 0.090 0.000 1.171 390 G CA 0.893 46.147 45.100 0.257 0.000 0.775 390 G HN 0.403 nan 8.290 nan 0.000 0.543 391 L N 1.593 122.795 121.223 -0.035 0.000 2.042 391 L HA -0.085 4.248 4.340 -0.012 0.000 0.210 391 L C 2.962 179.700 176.870 -0.220 0.000 1.076 391 L CA 2.400 57.116 54.840 -0.207 0.000 0.749 391 L CB -0.589 41.254 42.059 -0.360 0.000 0.893 391 L HN 0.206 nan 8.230 nan 0.000 0.432 392 V N -3.008 116.813 119.914 -0.154 0.000 2.515 392 V HA -0.240 3.873 4.120 -0.012 0.000 0.250 392 V C 2.297 178.349 176.094 -0.071 0.000 1.058 392 V CA 1.614 63.787 62.300 -0.212 0.000 1.064 392 V CB -1.735 29.868 31.823 -0.366 0.000 0.675 392 V HN 0.740 nan 8.190 nan 0.000 0.461 393 W N 2.113 123.341 121.300 -0.119 0.000 2.335 393 W HA -0.164 4.489 4.660 -0.012 0.000 0.311 393 W C 2.605 178.977 176.519 -0.246 0.000 1.213 393 W CA 2.190 59.393 57.345 -0.236 0.000 1.274 393 W CB -0.167 28.767 29.460 -0.877 0.000 1.148 393 W HN 0.217 nan 8.180 nan 0.000 0.498 394 R N 0.142 120.458 120.500 -0.307 0.000 2.148 394 R HA -0.081 4.252 4.340 -0.012 0.000 0.227 394 R C 2.181 178.317 176.300 -0.274 0.000 1.103 394 R CA 1.613 57.510 56.100 -0.338 0.000 0.983 394 R CB -0.622 29.563 30.300 -0.190 0.000 0.874 394 R HN 0.027 nan 8.270 nan 0.000 0.451 395 S N 0.796 116.344 115.700 -0.252 0.000 2.562 395 S HA 0.060 4.523 4.470 -0.012 0.000 0.221 395 S C 1.686 176.190 174.600 -0.160 0.000 0.975 395 S CA 0.401 58.499 58.200 -0.170 0.000 0.918 395 S CB 0.053 63.101 63.200 -0.253 0.000 0.772 395 S HN 0.234 nan 8.310 nan 0.000 0.531 396 M N 1.089 120.520 119.600 -0.282 0.000 2.108 396 M HA -0.095 4.378 4.480 -0.012 0.000 0.261 396 M C 1.242 177.387 176.300 -0.258 0.000 1.066 396 M CA 1.223 56.368 55.300 -0.259 0.000 1.107 396 M CB -0.223 32.169 32.600 -0.346 0.000 1.356 396 M HN 0.074 nan 8.290 nan 0.000 0.406 397 E N -0.607 119.377 120.200 -0.360 0.000 2.445 397 E HA 0.037 4.380 4.350 -0.012 0.000 0.189 397 E C -0.170 176.068 176.600 -0.602 0.000 1.069 397 E CA 0.511 56.638 56.400 -0.454 0.000 0.871 397 E CB -0.227 29.157 29.700 -0.527 0.000 0.991 397 E HN 0.492 nan 8.360 nan 0.000 0.481 398 H N 0.340 119.312 119.070 -0.163 0.000 2.336 398 H HA 0.258 4.807 4.556 -0.012 0.000 0.230 398 H C -2.325 172.931 175.328 -0.120 0.000 1.426 398 H CA -2.166 53.803 56.048 -0.132 0.000 1.359 398 H CB 0.439 30.116 29.762 -0.143 0.000 1.555 398 H HN -0.050 nan 8.280 nan 0.000 0.512 399 P HA 0.002 nan 4.420 nan 0.000 0.264 399 P C 1.246 178.530 177.300 -0.028 0.000 1.183 399 P CA 1.235 64.306 63.100 -0.049 0.000 0.763 399 P CB 0.648 32.316 31.700 -0.054 0.000 0.807 400 G N 1.661 110.437 108.800 -0.039 0.000 2.205 400 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.261 400 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.261 400 G C 0.018 174.903 174.900 -0.026 0.000 0.980 400 G CA 0.154 45.238 45.100 -0.026 0.000 0.632 400 G HN 0.581 nan 8.290 nan 0.000 0.533 401 K N -0.741 119.631 120.400 -0.046 0.000 2.444 401 K HA 0.769 5.082 4.320 -0.012 0.000 0.252 401 K C -0.691 175.811 176.600 -0.163 0.000 0.993 401 K CA -0.967 55.278 56.287 -0.070 0.000 0.847 401 K CB 2.050 34.517 32.500 -0.056 0.000 1.340 401 K HN 0.064 nan 8.250 nan 0.000 0.446 402 L N 2.571 123.653 121.223 -0.236 0.000 2.298 402 L HA 0.406 4.738 4.340 -0.012 0.000 0.284 402 L C -0.516 176.121 176.870 -0.388 0.000 1.013 402 L CA -0.711 53.869 54.840 -0.435 0.000 0.824 402 L CB 1.309 42.920 42.059 -0.747 0.000 1.221 402 L HN 0.435 nan 8.230 nan 0.000 0.418 403 L N 3.411 124.391 121.223 -0.404 0.000 2.387 403 L HA 0.164 4.497 4.340 -0.012 0.000 0.267 403 L C 0.656 177.340 176.870 -0.311 0.000 1.197 403 L CA 0.009 54.649 54.840 -0.334 0.000 1.070 403 L CB -0.060 41.786 42.059 -0.356 0.000 1.349 403 L HN 0.545 nan 8.230 nan 0.000 0.422 404 F N 2.575 122.410 119.950 -0.191 0.000 2.171 404 F HA -0.013 4.507 4.527 -0.012 0.000 0.300 404 F C 1.462 177.181 175.800 -0.135 0.000 1.090 404 F CA 1.160 59.075 58.000 -0.141 0.000 1.293 404 F CB -0.075 38.861 39.000 -0.105 0.000 1.013 404 F HN 0.526 nan 8.300 nan 0.000 0.486 405 A N -1.855 120.971 122.820 0.009 0.000 2.581 405 A HA 0.505 4.818 4.320 -0.012 0.000 0.290 405 A C -2.107 175.344 177.584 -0.222 0.000 1.119 405 A CA -1.000 50.953 52.037 -0.141 0.000 0.670 405 A CB 0.212 19.143 19.000 -0.115 0.000 1.280 405 A HN -0.177 nan 8.150 nan 0.000 0.425 406 P HA -0.109 nan 4.420 nan 0.000 0.218 406 P C 0.666 177.902 177.300 -0.106 0.000 1.148 406 P CA 1.746 64.672 63.100 -0.291 0.000 0.822 406 P CB 0.033 31.480 31.700 -0.422 0.000 0.784 407 N N -0.861 117.820 118.700 -0.032 0.000 2.276 407 N HA 0.083 4.816 4.740 -0.012 0.000 0.212 407 N C -0.208 175.353 175.510 0.086 0.000 1.127 407 N CA 0.026 53.169 53.050 0.155 0.000 0.834 407 N CB -0.235 38.474 38.487 0.369 0.000 1.014 407 N HN 0.077 nan 8.380 nan 0.000 0.491 408 L N 0.577 121.792 121.223 -0.013 0.000 2.534 408 L HA 0.449 4.782 4.340 -0.012 0.000 0.259 408 L C -1.905 174.952 176.870 -0.020 0.000 1.108 408 L CA -0.682 54.127 54.840 -0.052 0.000 0.905 408 L CB 1.199 43.264 42.059 0.009 0.000 1.138 408 L HN 0.026 nan 8.230 nan 0.000 0.475 409 L N 4.534 125.716 121.223 -0.068 0.000 2.316 409 L HA 0.662 4.995 4.340 -0.012 0.000 0.280 409 L C -1.453 175.400 176.870 -0.029 0.000 1.006 409 L CA -0.187 54.599 54.840 -0.089 0.000 0.836 409 L CB 1.302 43.258 42.059 -0.172 0.000 1.221 409 L HN 0.425 nan 8.230 nan 0.000 0.418 410 L N 3.894 125.143 121.223 0.043 0.000 2.346 410 L HA 0.558 4.891 4.340 -0.012 0.000 0.274 410 L C -0.621 176.318 176.870 0.116 0.000 1.007 410 L CA -0.979 53.922 54.840 0.102 0.000 0.818 410 L CB 2.010 44.207 42.059 0.229 0.000 1.284 410 L HN 0.614 nan 8.230 nan 0.000 0.424 411 D N 0.373 120.838 120.400 0.109 0.000 2.387 411 D HA 0.217 4.850 4.640 -0.012 0.000 0.255 411 D C 0.952 177.361 176.300 0.181 0.000 1.081 411 D CA -0.900 53.166 54.000 0.110 0.000 0.994 411 D CB 0.807 41.640 40.800 0.055 0.000 1.127 411 D HN 0.531 nan 8.370 nan 0.000 0.513 412 R N 0.562 121.160 120.500 0.163 0.000 2.152 412 R HA -0.161 4.172 4.340 -0.012 0.000 0.232 412 R C 0.690 176.989 176.300 -0.001 0.000 1.117 412 R CA 0.920 57.115 56.100 0.158 0.000 0.981 412 R CB -0.592 29.776 30.300 0.112 0.000 0.870 412 R HN 0.283 nan 8.270 nan 0.000 0.451 413 N N 1.270 119.971 118.700 0.002 0.000 2.166 413 N HA -0.157 4.576 4.740 -0.012 0.000 0.186 413 N C 1.652 177.120 175.510 -0.070 0.000 1.019 413 N CA 1.527 54.559 53.050 -0.031 0.000 0.856 413 N CB -0.180 38.304 38.487 -0.005 0.000 0.993 413 N HN 0.506 nan 8.380 nan 0.000 0.426 414 Q N -0.403 119.360 119.800 -0.062 0.000 2.167 414 Q HA 0.036 4.369 4.340 -0.012 0.000 0.202 414 Q C 2.065 177.876 176.000 -0.314 0.000 0.970 414 Q CA 1.171 56.892 55.803 -0.137 0.000 0.855 414 Q CB -0.203 28.472 28.738 -0.104 0.000 0.911 414 Q HN 0.385 nan 8.270 nan 0.000 0.438 415 G N 1.140 109.680 108.800 -0.433 0.000 2.443 415 G HA2 -0.228 3.724 3.960 -0.012 0.000 0.219 415 G HA3 -0.228 3.724 3.960 -0.012 0.000 0.219 415 G C 1.179 175.717 174.900 -0.604 0.000 1.131 415 G CA 0.355 44.858 45.100 -0.995 0.000 0.775 415 G HN 0.202 nan 8.290 nan 0.000 0.547 416 K N 0.152 120.346 120.400 -0.343 0.000 2.360 416 K HA -0.068 4.245 4.320 -0.012 0.000 0.201 416 K C 2.538 179.031 176.600 -0.179 0.000 1.046 416 K CA 1.011 57.167 56.287 -0.218 0.000 0.945 416 K CB -0.358 32.066 32.500 -0.128 0.000 0.750 416 K HN 0.564 nan 8.250 nan 0.000 0.464 417 C N -0.711 118.469 119.300 -0.200 0.000 2.437 417 C HA 0.087 4.540 4.460 -0.012 0.000 0.283 417 C C 0.973 175.893 174.990 -0.118 0.000 1.424 417 C CA -0.678 58.263 59.018 -0.128 0.000 1.782 417 C CB -0.703 26.973 27.740 -0.106 0.000 1.833 417 C HN -0.098 nan 8.230 nan 0.000 0.532 418 V N 2.332 122.145 119.914 -0.169 0.000 2.398 418 V HA 0.283 4.396 4.120 -0.012 0.000 0.286 418 V C 0.194 176.255 176.094 -0.055 0.000 1.026 418 V CA -0.304 61.940 62.300 -0.094 0.000 0.868 418 V CB 1.249 33.015 31.823 -0.095 0.000 0.982 418 V HN 0.492 nan 8.190 nan 0.000 0.443 419 E N 3.722 123.928 120.200 0.011 0.000 2.480 419 E HA 0.225 4.568 4.350 -0.012 0.000 0.258 419 E C 1.238 177.902 176.600 0.107 0.000 0.984 419 E CA 0.962 57.381 56.400 0.031 0.000 0.930 419 E CB 0.266 29.984 29.700 0.030 0.000 0.936 419 E HN 1.078 nan 8.360 nan 0.000 0.466 420 G N 4.227 113.039 108.800 0.020 0.000 2.179 420 G HA2 -0.344 3.609 3.960 -0.012 0.000 0.260 420 G HA3 -0.344 3.609 3.960 -0.012 0.000 0.260 420 G C 0.650 175.416 174.900 -0.224 0.000 0.977 420 G CA 0.577 45.684 45.100 0.011 0.000 0.641 420 G HN 0.636 nan 8.290 nan 0.000 0.533 421 M N -0.191 119.204 119.600 -0.341 0.000 2.394 421 M HA 0.278 4.751 4.480 -0.012 0.000 0.266 421 M C 2.429 178.543 176.300 -0.310 0.000 1.098 421 M CA 1.651 56.643 55.300 -0.514 0.000 1.149 421 M CB 0.036 32.328 32.600 -0.515 0.000 1.369 421 M HN 0.267 nan 8.290 nan 0.000 0.450 422 V N 0.830 120.580 119.914 -0.274 0.000 2.469 422 V HA -0.279 3.834 4.120 -0.012 0.000 0.251 422 V C 1.607 177.684 176.094 -0.028 0.000 1.064 422 V CA 2.256 64.444 62.300 -0.187 0.000 1.066 422 V CB -0.326 31.404 31.823 -0.154 0.000 0.667 422 V HN 0.517 nan 8.190 nan 0.000 0.461 423 E N 0.142 120.318 120.200 -0.039 0.000 2.077 423 E HA -0.153 4.190 4.350 -0.012 0.000 0.193 423 E C 1.920 178.538 176.600 0.030 0.000 0.989 423 E CA 1.928 58.328 56.400 0.000 0.000 0.800 423 E CB -0.272 29.424 29.700 -0.007 0.000 0.746 423 E HN 0.702 nan 8.360 nan 0.000 0.452 424 I N -0.494 120.088 120.570 0.021 0.000 2.286 424 I HA -0.173 3.990 4.170 -0.012 0.000 0.245 424 I C 1.807 178.004 176.117 0.133 0.000 1.104 424 I CA 0.677 62.007 61.300 0.050 0.000 1.397 424 I CB -0.215 37.789 38.000 0.007 0.000 1.072 424 I HN 0.064 nan 8.210 nan 0.000 0.417 425 F N 1.569 121.479 119.950 -0.067 0.000 2.120 425 F HA -0.327 4.193 4.527 -0.012 0.000 0.300 425 F C 2.306 178.072 175.800 -0.056 0.000 1.095 425 F CA 1.382 59.354 58.000 -0.045 0.000 1.249 425 F CB -0.193 38.784 39.000 -0.038 0.000 0.995 425 F HN 0.147 nan 8.300 nan 0.000 0.480 426 D N -0.122 120.365 120.400 0.146 0.000 2.117 426 D HA -0.188 4.445 4.640 -0.012 0.000 0.197 426 D C 2.258 178.560 176.300 0.003 0.000 0.987 426 D CA 1.328 55.359 54.000 0.053 0.000 0.829 426 D CB -0.331 40.494 40.800 0.041 0.000 0.961 426 D HN 0.299 nan 8.370 nan 0.000 0.460 427 M N -0.162 119.445 119.600 0.012 0.000 2.175 427 M HA -0.093 4.380 4.480 -0.012 0.000 0.264 427 M C 2.247 178.504 176.300 -0.072 0.000 1.063 427 M CA 0.941 56.236 55.300 -0.009 0.000 1.119 427 M CB -0.190 32.435 32.600 0.041 0.000 1.377 427 M HN -0.003 nan 8.290 nan 0.000 0.415 428 L N 0.022 121.185 121.223 -0.101 0.000 2.017 428 L HA -0.204 4.129 4.340 -0.012 0.000 0.208 428 L C 2.369 179.104 176.870 -0.226 0.000 1.073 428 L CA 1.116 55.840 54.840 -0.195 0.000 0.745 428 L CB -0.701 41.194 42.059 -0.272 0.000 0.894 428 L HN 0.293 nan 8.230 nan 0.000 0.432 429 L N -0.290 120.822 121.223 -0.185 0.000 2.012 429 L HA -0.246 4.087 4.340 -0.012 0.000 0.210 429 L C 2.876 179.659 176.870 -0.146 0.000 1.073 429 L CA 1.353 56.096 54.840 -0.161 0.000 0.748 429 L CB -0.774 41.227 42.059 -0.097 0.000 0.891 429 L HN 0.273 nan 8.230 nan 0.000 0.431 430 A N -0.614 122.133 122.820 -0.122 0.000 1.933 430 A HA -0.184 4.129 4.320 -0.012 0.000 0.218 430 A C 2.346 179.830 177.584 -0.166 0.000 1.175 430 A CA 2.232 54.198 52.037 -0.119 0.000 0.628 430 A CB -0.846 18.096 19.000 -0.096 0.000 0.814 430 A HN 0.422 nan 8.150 nan 0.000 0.444 431 T N -0.757 113.664 114.554 -0.222 0.000 2.821 431 T HA -0.104 4.239 4.350 -0.012 0.000 0.267 431 T C 2.229 176.641 174.700 -0.479 0.000 1.046 431 T CA 1.536 63.430 62.100 -0.343 0.000 1.139 431 T CB -0.288 68.347 68.868 -0.388 0.000 0.871 431 T HN 0.464 nan 8.240 nan 0.000 0.454 432 S N 0.789 116.259 115.700 -0.383 0.000 2.368 432 S HA -0.108 4.355 4.470 -0.012 0.000 0.225 432 S C 2.381 176.892 174.600 -0.149 0.000 1.030 432 S CA 1.381 59.395 58.200 -0.311 0.000 0.999 432 S CB -0.443 62.609 63.200 -0.247 0.000 0.844 432 S HN 0.450 nan 8.310 nan 0.000 0.459 433 S N 1.083 116.706 115.700 -0.128 0.000 2.368 433 S HA -0.076 4.387 4.470 -0.012 0.000 0.225 433 S C 1.885 176.472 174.600 -0.021 0.000 1.030 433 S CA 1.372 59.531 58.200 -0.068 0.000 0.999 433 S CB -0.411 62.747 63.200 -0.070 0.000 0.844 433 S HN 0.510 nan 8.310 nan 0.000 0.459 434 R N 1.211 121.693 120.500 -0.029 0.000 2.091 434 R HA -0.039 4.294 4.340 -0.012 0.000 0.238 434 R C 1.688 178.111 176.300 0.205 0.000 1.136 434 R CA 1.557 57.685 56.100 0.046 0.000 0.959 434 R CB -0.941 29.364 30.300 0.009 0.000 0.856 434 R HN 0.292 nan 8.270 nan 0.000 0.437 435 F N 0.701 120.647 119.950 -0.008 0.000 2.134 435 F HA -0.025 4.494 4.527 -0.013 0.000 0.299 435 F C 2.425 178.225 175.800 -0.001 0.000 1.097 435 F CA 1.418 59.434 58.000 0.027 0.000 1.264 435 F CB -0.850 38.183 39.000 0.054 0.000 1.001 435 F HN 0.123 nan 8.300 nan 0.000 0.479 436 R N 0.580 121.175 120.500 0.159 0.000 2.073 436 R HA -0.199 4.134 4.340 -0.012 0.000 0.234 436 R C 2.362 178.680 176.300 0.029 0.000 1.134 436 R CA 1.898 58.023 56.100 0.041 0.000 0.952 436 R CB -0.292 29.995 30.300 -0.021 0.000 0.850 436 R HN 0.388 nan 8.270 nan 0.000 0.433 437 M N -1.236 118.384 119.600 0.034 0.000 2.213 437 M HA -0.100 4.373 4.480 -0.012 0.000 0.263 437 M C 1.723 178.039 176.300 0.027 0.000 1.062 437 M CA 1.752 57.064 55.300 0.020 0.000 1.105 437 M CB -0.228 32.379 32.600 0.013 0.000 1.385 437 M HN 0.077 nan 8.290 nan 0.000 0.417 438 M N 0.587 120.218 119.600 0.052 0.000 2.562 438 M HA 0.021 4.494 4.480 -0.012 0.000 0.257 438 M C 0.232 176.546 176.300 0.022 0.000 1.099 438 M CA 0.356 55.679 55.300 0.039 0.000 1.099 438 M CB -0.506 32.127 32.600 0.055 0.000 1.427 438 M HN 0.545 nan 8.290 nan 0.000 0.489 439 N N 1.721 120.438 118.700 0.028 0.000 2.740 439 N HA -0.164 4.569 4.740 -0.012 0.000 0.248 439 N C -0.783 174.746 175.510 0.031 0.000 1.062 439 N CA 0.158 53.220 53.050 0.020 0.000 0.704 439 N CB -1.295 37.196 38.487 0.006 0.000 0.968 439 N HN 0.253 nan 8.380 nan 0.000 0.547 440 L N 0.736 121.980 121.223 0.034 0.000 2.578 440 L HA 0.032 4.365 4.340 -0.012 0.000 0.279 440 L C 0.516 177.482 176.870 0.159 0.000 1.227 440 L CA 0.981 55.830 54.840 0.014 0.000 0.900 440 L CB 0.473 42.446 42.059 -0.144 0.000 1.144 440 L HN 0.174 nan 8.230 nan 0.000 0.496 441 Q N 3.455 123.308 119.800 0.087 0.000 2.214 441 Q HA 0.310 4.643 4.340 -0.012 0.000 0.251 441 Q C 1.034 177.052 176.000 0.030 0.000 0.936 441 Q CA 0.302 56.178 55.803 0.121 0.000 0.894 441 Q CB 1.451 30.216 28.738 0.045 0.000 1.252 441 Q HN 0.869 nan 8.270 nan 0.000 0.448 442 G N 1.611 110.458 108.800 0.078 0.000 2.450 442 G HA2 -0.286 3.667 3.960 -0.012 0.000 0.220 442 G HA3 -0.286 3.667 3.960 -0.012 0.000 0.220 442 G C 0.920 175.742 174.900 -0.130 0.000 1.130 442 G CA 0.832 45.819 45.100 -0.188 0.000 0.760 442 G HN 0.529 nan 8.290 nan 0.000 0.557 443 E N 0.456 120.629 120.200 -0.045 0.000 2.150 443 E HA 0.005 4.348 4.350 -0.012 0.000 0.193 443 E C 2.372 178.931 176.600 -0.069 0.000 0.985 443 E CA 0.950 57.327 56.400 -0.039 0.000 0.814 443 E CB -0.100 29.597 29.700 -0.005 0.000 0.752 443 E HN 0.584 nan 8.360 nan 0.000 0.466 444 E N -0.351 119.803 120.200 -0.077 0.000 2.046 444 E HA -0.127 4.216 4.350 -0.012 0.000 0.190 444 E C 1.752 178.264 176.600 -0.145 0.000 0.982 444 E CA 0.629 56.975 56.400 -0.091 0.000 0.800 444 E CB -0.191 29.461 29.700 -0.079 0.000 0.756 444 E HN 0.227 nan 8.360 nan 0.000 0.449 445 F N 1.957 121.673 119.950 -0.390 0.000 2.065 445 F HA -0.271 4.248 4.527 -0.012 0.000 0.298 445 F C 2.229 177.825 175.800 -0.340 0.000 1.112 445 F CA 1.833 59.532 58.000 -0.500 0.000 1.212 445 F CB -0.635 37.728 39.000 -1.062 0.000 0.975 445 F HN -0.071 nan 8.300 nan 0.000 0.476 446 V N -1.442 118.169 119.914 -0.505 0.000 2.490 446 V HA -0.264 3.849 4.120 -0.012 0.000 0.250 446 V C 2.394 178.317 176.094 -0.285 0.000 1.061 446 V CA 1.739 63.747 62.300 -0.487 0.000 1.064 446 V CB -1.962 29.750 31.823 -0.186 0.000 0.670 446 V HN 0.565 nan 8.190 nan 0.000 0.461 447 C N 0.341 119.525 119.300 -0.194 0.000 2.432 447 C HA 0.009 4.462 4.460 -0.012 0.000 0.277 447 C C 2.747 177.666 174.990 -0.118 0.000 1.249 447 C CA 1.290 60.241 59.018 -0.110 0.000 1.725 447 C CB -1.221 26.478 27.740 -0.068 0.000 2.028 447 C HN 0.617 nan 8.230 nan 0.000 0.477 448 L N 0.692 121.816 121.223 -0.166 0.000 2.083 448 L HA -0.182 4.151 4.340 -0.012 0.000 0.209 448 L C 2.617 179.411 176.870 -0.126 0.000 1.083 448 L CA 1.596 56.367 54.840 -0.114 0.000 0.752 448 L CB -0.709 41.294 42.059 -0.094 0.000 0.899 448 L HN 0.391 nan 8.230 nan 0.000 0.433 449 K N -0.160 120.066 120.400 -0.291 0.000 2.097 449 K HA -0.135 4.178 4.320 -0.012 0.000 0.206 449 K C 2.248 178.894 176.600 0.077 0.000 1.049 449 K CA 1.470 57.617 56.287 -0.234 0.000 0.933 449 K CB 0.077 32.212 32.500 -0.608 0.000 0.717 449 K HN 0.119 nan 8.250 nan 0.000 0.442 450 S N 0.831 116.588 115.700 0.095 0.000 2.383 450 S HA -0.044 4.419 4.470 -0.012 0.000 0.227 450 S C 1.800 176.425 174.600 0.042 0.000 1.026 450 S CA 0.937 59.201 58.200 0.107 0.000 0.981 450 S CB -0.138 63.071 63.200 0.016 0.000 0.818 450 S HN 0.261 nan 8.310 nan 0.000 0.472 451 I N 1.257 121.837 120.570 0.016 0.000 2.226 451 I HA -0.192 3.971 4.170 -0.012 0.000 0.245 451 I C 1.962 178.100 176.117 0.034 0.000 1.100 451 I CA 1.138 62.450 61.300 0.019 0.000 1.374 451 I CB -0.346 37.665 38.000 0.019 0.000 1.057 451 I HN 0.255 nan 8.210 nan 0.000 0.413 452 I N 0.112 120.708 120.570 0.043 0.000 2.163 452 I HA -0.328 3.835 4.170 -0.012 0.000 0.243 452 I C 2.508 178.664 176.117 0.064 0.000 1.085 452 I CA 1.294 62.625 61.300 0.051 0.000 1.347 452 I CB -0.319 37.709 38.000 0.047 0.000 1.044 452 I HN 0.251 nan 8.210 nan 0.000 0.408 453 L N 0.561 121.850 121.223 0.110 0.000 2.017 453 L HA -0.187 4.146 4.340 -0.012 0.000 0.208 453 L C 2.192 179.106 176.870 0.073 0.000 1.073 453 L CA 1.947 56.855 54.840 0.114 0.000 0.745 453 L CB -0.410 41.703 42.059 0.089 0.000 0.894 453 L HN 0.146 nan 8.230 nan 0.000 0.432 454 L N -0.842 120.406 121.223 0.043 0.000 2.270 454 L HA -0.047 4.286 4.340 -0.012 0.000 0.210 454 L C 2.097 178.935 176.870 -0.053 0.000 1.104 454 L CA 1.055 55.907 54.840 0.020 0.000 0.804 454 L CB -0.498 41.556 42.059 -0.009 0.000 0.937 454 L HN 0.401 nan 8.230 nan 0.000 0.450 455 N N -0.511 118.160 118.700 -0.048 0.000 2.336 455 N HA -0.093 4.640 4.740 -0.012 0.000 0.177 455 N C 1.868 177.302 175.510 -0.128 0.000 1.018 455 N CA 0.953 53.946 53.050 -0.095 0.000 0.878 455 N CB 0.222 38.716 38.487 0.011 0.000 0.997 455 N HN -0.050 nan 8.380 nan 0.000 0.433 456 S N -1.154 114.509 115.700 -0.062 0.000 2.399 456 S HA -0.005 4.457 4.470 -0.012 0.000 0.231 456 S C 1.611 176.141 174.600 -0.117 0.000 1.022 456 S CA 1.229 59.401 58.200 -0.047 0.000 0.983 456 S CB -0.465 62.723 63.200 -0.020 0.000 0.803 456 S HN 0.592 nan 8.310 nan 0.000 0.480 457 G N -0.029 108.645 108.800 -0.211 0.000 3.088 457 G HA2 0.129 4.081 3.960 -0.012 0.000 0.217 457 G HA3 0.129 4.081 3.960 -0.012 0.000 0.217 457 G C 1.123 175.818 174.900 -0.342 0.000 1.159 457 G CA -0.037 44.867 45.100 -0.327 0.000 0.760 457 G HN 0.359 nan 8.290 nan 0.000 0.550 458 V N 0.315 119.992 119.914 -0.395 0.000 2.427 458 V HA -0.061 4.052 4.120 -0.012 0.000 0.248 458 V C 1.731 177.617 176.094 -0.346 0.000 1.051 458 V CA 1.210 63.251 62.300 -0.431 0.000 1.048 458 V CB -0.369 31.126 31.823 -0.547 0.000 0.666 458 V HN 0.506 nan 8.190 nan 0.000 0.456 459 Y N 0.635 120.972 120.300 0.062 0.000 2.537 459 Y HA 0.236 4.781 4.550 -0.008 0.000 0.303 459 Y C 1.640 177.572 175.900 0.053 0.000 1.176 459 Y CA 0.476 58.630 58.100 0.090 0.000 1.273 459 Y CB -0.848 37.664 38.460 0.087 0.000 1.110 459 Y HN 0.397 nan 8.280 nan 0.000 0.518 460 T N -4.372 110.217 114.554 0.058 0.000 3.228 460 T HA 0.252 4.595 4.350 -0.012 0.000 0.278 460 T C -0.074 174.542 174.700 -0.140 0.000 1.014 460 T CA -0.286 61.831 62.100 0.029 0.000 0.904 460 T CB -1.078 67.849 68.868 0.098 0.000 1.110 460 T HN 0.164 nan 8.240 nan 0.000 0.541 461 F N 2.766 122.703 119.950 -0.022 0.000 2.652 461 F HA 0.353 4.873 4.527 -0.013 0.000 0.352 461 F C -0.318 175.453 175.800 -0.048 0.000 1.259 461 F CA -1.098 56.843 58.000 -0.098 0.000 1.249 461 F CB 0.123 39.092 39.000 -0.052 0.000 1.628 461 F HN 0.061 nan 8.300 nan 0.000 0.654 462 L N 1.821 123.104 121.223 0.101 0.000 2.312 462 L HA 0.284 4.616 4.340 -0.012 0.000 0.281 462 L C 0.670 177.570 176.870 0.050 0.000 1.070 462 L CA -0.637 54.246 54.840 0.070 0.000 0.805 462 L CB 1.073 43.155 42.059 0.037 0.000 1.174 462 L HN 0.381 nan 8.230 nan 0.000 0.434 468 S N 0.505 116.225 115.700 0.032 0.000 2.565 468 S HA 0.421 4.884 4.470 -0.012 0.000 0.274 468 S C 0.457 175.092 174.600 0.059 0.000 1.309 468 S CA -0.841 57.383 58.200 0.041 0.000 1.043 468 S CB 1.460 64.679 63.200 0.032 0.000 0.939 468 S HN 0.228 nan 8.310 nan 0.000 0.504 469 L N 2.550 123.821 121.223 0.080 0.000 2.628 469 L HA 0.096 4.429 4.340 -0.012 0.000 0.274 469 L C 0.318 177.249 176.870 0.102 0.000 1.209 469 L CA 0.843 55.754 54.840 0.119 0.000 0.930 469 L CB -0.622 41.525 42.059 0.148 0.000 1.183 469 L HN 0.760 nan 8.230 nan 0.000 0.492 470 E N 3.974 124.238 120.200 0.106 0.000 2.383 470 E HA 0.071 4.414 4.350 -0.012 0.000 0.264 470 E C -0.379 176.261 176.600 0.067 0.000 1.050 470 E CA -0.223 56.206 56.400 0.049 0.000 0.896 470 E CB 0.504 30.192 29.700 -0.021 0.000 0.982 470 E HN 0.515 nan 8.360 nan 0.000 0.424 471 E N 2.513 122.737 120.200 0.039 0.000 2.003 471 E HA -0.011 4.332 4.350 -0.012 0.000 0.279 471 E C -0.634 175.987 176.600 0.035 0.000 1.132 471 E CA -0.285 56.157 56.400 0.069 0.000 0.888 471 E CB 0.292 30.025 29.700 0.055 0.000 1.056 471 E HN 0.077 nan 8.360 nan 0.000 0.399 472 K N 4.022 124.461 120.400 0.065 0.000 2.535 472 K HA 0.077 4.390 4.320 -0.012 0.000 0.242 472 K C -0.391 176.259 176.600 0.084 0.000 1.210 472 K CA -0.170 56.106 56.287 -0.018 0.000 1.178 472 K CB 0.421 32.850 32.500 -0.119 0.000 1.778 472 K HN 0.515 nan 8.250 nan 0.000 0.372 473 D N -0.377 120.094 120.400 0.117 0.000 2.264 473 D HA -0.153 4.480 4.640 -0.012 0.000 0.208 473 D C 1.561 177.931 176.300 0.117 0.000 0.966 473 D CA 0.996 55.088 54.000 0.152 0.000 0.864 473 D CB 0.261 41.121 40.800 0.101 0.000 0.933 473 D HN 0.501 nan 8.370 nan 0.000 0.499 474 H N 0.637 119.702 119.070 -0.009 0.000 2.293 474 H HA 0.008 4.558 4.556 -0.011 0.000 0.300 474 H C 2.106 177.418 175.328 -0.027 0.000 1.082 474 H CA 1.337 57.369 56.048 -0.026 0.000 1.308 474 H CB -0.424 29.300 29.762 -0.063 0.000 1.375 474 H HN 0.059 nan 8.280 nan 0.000 0.495 475 I N -0.276 120.165 120.570 -0.214 0.000 2.208 475 I HA -0.330 3.833 4.170 -0.012 0.000 0.245 475 I C 2.086 178.062 176.117 -0.235 0.000 1.097 475 I CA 1.834 62.966 61.300 -0.281 0.000 1.363 475 I CB -0.392 37.479 38.000 -0.216 0.000 1.051 475 I HN 0.444 nan 8.210 nan 0.000 0.413 476 H N -0.334 118.703 119.070 -0.056 0.000 2.395 476 H HA -0.070 4.480 4.556 -0.010 0.000 0.299 476 H C 2.431 177.735 175.328 -0.040 0.000 1.070 476 H CA 0.920 56.956 56.048 -0.020 0.000 1.356 476 H CB 0.099 29.877 29.762 0.026 0.000 1.401 476 H HN 0.101 nan 8.280 nan 0.000 0.524 477 R N 0.013 120.545 120.500 0.053 0.000 2.091 477 R HA -0.131 4.202 4.340 -0.012 0.000 0.238 477 R C 2.166 178.432 176.300 -0.056 0.000 1.136 477 R CA 1.340 57.440 56.100 -0.000 0.000 0.959 477 R CB -0.203 30.098 30.300 0.001 0.000 0.856 477 R HN 0.147 nan 8.270 nan 0.000 0.437 478 V N 0.710 120.528 119.914 -0.159 0.000 2.379 478 V HA -0.193 3.920 4.120 -0.012 0.000 0.245 478 V C 2.174 178.228 176.094 -0.066 0.000 1.044 478 V CA 1.484 63.696 62.300 -0.147 0.000 1.036 478 V CB -0.369 31.307 31.823 -0.245 0.000 0.664 478 V HN 0.288 nan 8.190 nan 0.000 0.453 479 L N -0.116 121.083 121.223 -0.040 0.000 2.042 479 L HA -0.212 4.121 4.340 -0.012 0.000 0.210 479 L C 2.394 179.282 176.870 0.030 0.000 1.076 479 L CA 1.622 56.468 54.840 0.011 0.000 0.749 479 L CB -0.714 41.382 42.059 0.062 0.000 0.893 479 L HN 0.335 nan 8.230 nan 0.000 0.432 480 D N -0.126 120.297 120.400 0.038 0.000 2.123 480 D HA -0.166 4.467 4.640 -0.012 0.000 0.196 480 D C 2.214 178.525 176.300 0.017 0.000 0.992 480 D CA 0.985 55.005 54.000 0.033 0.000 0.833 480 D CB -0.074 40.746 40.800 0.034 0.000 0.954 480 D HN 0.158 nan 8.370 nan 0.000 0.455 481 K N 0.470 120.871 120.400 0.002 0.000 2.057 481 K HA -0.046 4.267 4.320 -0.012 0.000 0.207 481 K C 2.333 178.933 176.600 -0.001 0.000 1.049 481 K CA 0.458 56.742 56.287 -0.005 0.000 0.931 481 K CB -0.362 32.128 32.500 -0.017 0.000 0.714 481 K HN 0.313 nan 8.250 nan 0.000 0.440 482 I N 0.902 121.470 120.570 -0.002 0.000 2.394 482 I HA -0.201 3.962 4.170 -0.012 0.000 0.251 482 I C 2.098 178.223 176.117 0.014 0.000 1.136 482 I CA 0.988 62.289 61.300 0.000 0.000 1.425 482 I CB -0.559 37.437 38.000 -0.007 0.000 1.079 482 I HN 0.093 nan 8.210 nan 0.000 0.425 483 T N 0.425 114.992 114.554 0.022 0.000 2.684 483 T HA -0.187 4.155 4.350 -0.012 0.000 0.267 483 T C 1.502 176.223 174.700 0.035 0.000 1.036 483 T CA 1.721 63.840 62.100 0.031 0.000 1.148 483 T CB -0.328 68.562 68.868 0.037 0.000 0.863 483 T HN 0.314 nan 8.240 nan 0.000 0.436 484 D N 0.849 121.268 120.400 0.031 0.000 2.149 484 D HA -0.078 4.555 4.640 -0.012 0.000 0.198 484 D C 2.288 178.624 176.300 0.060 0.000 0.990 484 D CA 1.253 55.276 54.000 0.038 0.000 0.839 484 D CB -0.632 40.180 40.800 0.019 0.000 0.948 484 D HN 0.352 nan 8.370 nan 0.000 0.460 485 T N 0.905 115.487 114.554 0.047 0.000 2.777 485 T HA -0.025 4.318 4.350 -0.012 0.000 0.266 485 T C 2.237 176.991 174.700 0.089 0.000 1.040 485 T CA 0.346 62.489 62.100 0.072 0.000 1.141 485 T CB -0.217 68.672 68.868 0.034 0.000 0.868 485 T HN 0.108 nan 8.240 nan 0.000 0.444 486 L N 0.616 121.868 121.223 0.048 0.000 1.989 486 L HA -0.100 4.233 4.340 -0.012 0.000 0.211 486 L C 2.510 179.401 176.870 0.035 0.000 1.071 486 L CA 1.041 55.898 54.840 0.029 0.000 0.749 486 L CB -0.517 41.552 42.059 0.017 0.000 0.890 486 L HN 0.235 nan 8.230 nan 0.000 0.431 487 I N -0.460 120.140 120.570 0.050 0.000 2.163 487 I HA -0.356 3.807 4.170 -0.012 0.000 0.243 487 I C 2.540 178.692 176.117 0.057 0.000 1.085 487 I CA 1.864 63.194 61.300 0.049 0.000 1.347 487 I CB -1.416 36.619 38.000 0.058 0.000 1.044 487 I HN 0.420 nan 8.210 nan 0.000 0.408 488 H N 1.323 120.396 119.070 0.003 0.000 2.352 488 H HA -0.163 4.386 4.556 -0.013 0.000 0.299 488 H C 2.225 177.553 175.328 -0.001 0.000 1.097 488 H CA 1.832 57.881 56.048 0.002 0.000 1.311 488 H CB -0.311 29.452 29.762 0.002 0.000 1.377 488 H HN 0.231 nan 8.280 nan 0.000 0.504 489 L N -0.576 120.584 121.223 -0.105 0.000 2.046 489 L HA -0.196 4.137 4.340 -0.012 0.000 0.208 489 L C 2.698 179.485 176.870 -0.139 0.000 1.077 489 L CA 1.614 56.363 54.840 -0.152 0.000 0.747 489 L CB -0.342 41.697 42.059 -0.033 0.000 0.896 489 L HN 0.411 nan 8.230 nan 0.000 0.432 490 M N -1.017 118.533 119.600 -0.085 0.000 2.132 490 M HA -0.161 4.312 4.480 -0.012 0.000 0.263 490 M C 2.523 178.774 176.300 -0.082 0.000 1.065 490 M CA 1.731 56.991 55.300 -0.066 0.000 1.122 490 M CB -0.465 32.113 32.600 -0.037 0.000 1.365 490 M HN 0.313 nan 8.290 nan 0.000 0.411 491 A N 0.565 123.329 122.820 -0.094 0.000 1.877 491 A HA -0.211 4.102 4.320 -0.012 0.000 0.216 491 A C 2.173 179.687 177.584 -0.116 0.000 1.186 491 A CA 1.969 53.955 52.037 -0.085 0.000 0.620 491 A CB -0.716 18.249 19.000 -0.059 0.000 0.822 491 A HN 0.456 nan 8.150 nan 0.000 0.443 492 K N -0.163 120.110 120.400 -0.212 0.000 2.211 492 K HA -0.005 4.308 4.320 -0.012 0.000 0.203 492 K C 1.729 178.260 176.600 -0.115 0.000 1.050 492 K CA 1.033 57.203 56.287 -0.196 0.000 0.945 492 K CB -0.263 32.034 32.500 -0.338 0.000 0.732 492 K HN 0.362 nan 8.250 nan 0.000 0.451 493 A N 0.309 123.068 122.820 -0.103 0.000 2.235 493 A HA 0.139 4.451 4.320 -0.012 0.000 0.208 493 A C 1.333 178.888 177.584 -0.049 0.000 1.172 493 A CA 0.962 52.961 52.037 -0.063 0.000 0.786 493 A CB -0.482 18.485 19.000 -0.055 0.000 0.804 493 A HN 0.571 nan 8.150 nan 0.000 0.479 494 G N -2.044 106.725 108.800 -0.052 0.000 2.176 494 G HA2 -0.180 3.773 3.960 -0.012 0.000 0.253 494 G HA3 -0.180 3.773 3.960 -0.012 0.000 0.253 494 G C -0.047 174.831 174.900 -0.038 0.000 0.979 494 G CA 0.149 45.226 45.100 -0.039 0.000 0.641 494 G HN 0.346 nan 8.290 nan 0.000 0.530 495 L N 2.221 123.418 121.223 -0.043 0.000 2.461 495 L HA 0.486 4.819 4.340 -0.012 0.000 0.272 495 L C 1.756 178.599 176.870 -0.045 0.000 1.197 495 L CA 0.831 55.644 54.840 -0.045 0.000 0.836 495 L CB 0.496 42.525 42.059 -0.049 0.000 1.105 495 L HN 0.461 nan 8.230 nan 0.000 0.477 496 T N -0.369 114.155 114.554 -0.050 0.000 2.802 496 T HA 0.123 4.466 4.350 -0.012 0.000 0.305 496 T C 1.210 175.872 174.700 -0.062 0.000 1.053 496 T CA -0.599 61.472 62.100 -0.049 0.000 1.058 496 T CB 0.448 69.287 68.868 -0.050 0.000 0.988 496 T HN 0.438 nan 8.240 nan 0.000 0.539 497 L N 1.094 122.290 121.223 -0.045 0.000 2.043 497 L HA -0.095 4.238 4.340 -0.012 0.000 0.212 497 L C 2.840 179.639 176.870 -0.119 0.000 1.075 497 L CA 1.875 56.694 54.840 -0.036 0.000 0.752 497 L CB -1.333 40.730 42.059 0.007 0.000 0.891 497 L HN 0.843 nan 8.230 nan 0.000 0.432 498 Q N -1.365 118.329 119.800 -0.176 0.000 2.079 498 Q HA -0.228 4.105 4.340 -0.012 0.000 0.200 498 Q C 2.216 177.890 176.000 -0.545 0.000 0.974 498 Q CA 1.736 57.272 55.803 -0.446 0.000 0.840 498 Q CB -0.182 28.426 28.738 -0.216 0.000 0.898 498 Q HN 0.626 nan 8.270 nan 0.000 0.430 499 Q N 0.304 119.950 119.800 -0.257 0.000 2.170 499 Q HA -0.220 4.113 4.340 -0.012 0.000 0.203 499 Q C 2.060 177.965 176.000 -0.158 0.000 0.976 499 Q CA 1.237 56.933 55.803 -0.179 0.000 0.858 499 Q CB 0.002 28.680 28.738 -0.100 0.000 0.907 499 Q HN 0.456 nan 8.270 nan 0.000 0.433 500 Q N -0.268 119.448 119.800 -0.139 0.000 2.020 500 Q HA -0.207 4.126 4.340 -0.012 0.000 0.202 500 Q C 2.150 178.138 176.000 -0.019 0.000 0.982 500 Q CA 1.724 57.491 55.803 -0.060 0.000 0.838 500 Q CB -0.323 28.401 28.738 -0.023 0.000 0.899 500 Q HN 0.711 nan 8.270 nan 0.000 0.423 501 H N -0.376 118.698 119.070 0.007 0.000 2.428 501 H HA -0.022 4.532 4.556 -0.003 0.000 0.296 501 H C 1.650 176.984 175.328 0.011 0.000 1.062 501 H CA 0.900 56.954 56.048 0.010 0.000 1.350 501 H CB 0.036 29.804 29.762 0.010 0.000 1.403 501 H HN 0.296 nan 8.280 nan 0.000 0.533 502 Q N 0.797 120.597 119.800 0.000 0.000 2.046 502 Q HA -0.103 4.230 4.340 -0.012 0.000 0.200 502 Q C 2.629 178.658 176.000 0.048 0.000 0.975 502 Q CA 1.324 57.170 55.803 0.071 0.000 0.836 502 Q CB -0.001 28.712 28.738 -0.041 0.000 0.896 502 Q HN 0.421 nan 8.270 nan 0.000 0.428 503 R N 0.475 120.979 120.500 0.007 0.000 2.075 503 R HA -0.156 4.177 4.340 -0.012 0.000 0.232 503 R C 2.257 178.576 176.300 0.032 0.000 1.126 503 R CA 0.917 57.025 56.100 0.013 0.000 0.963 503 R CB -0.235 30.060 30.300 -0.009 0.000 0.858 503 R HN 0.222 nan 8.270 nan 0.000 0.435 504 L N 0.766 122.015 121.223 0.044 0.000 2.042 504 L HA -0.104 4.229 4.340 -0.012 0.000 0.210 504 L C 2.195 179.101 176.870 0.060 0.000 1.076 504 L CA 2.219 57.090 54.840 0.051 0.000 0.749 504 L CB -0.664 41.435 42.059 0.066 0.000 0.893 504 L HN 0.232 nan 8.230 nan 0.000 0.432 505 A N -1.118 121.748 122.820 0.077 0.000 1.898 505 A HA -0.239 4.073 4.320 -0.012 0.000 0.216 505 A C 2.202 179.828 177.584 0.071 0.000 1.181 505 A CA 1.742 53.824 52.037 0.074 0.000 0.620 505 A CB -0.570 18.482 19.000 0.086 0.000 0.819 505 A HN 0.647 nan 8.150 nan 0.000 0.442 506 Q N -0.441 119.399 119.800 0.067 0.000 2.119 506 Q HA -0.016 4.316 4.340 -0.012 0.000 0.201 506 Q C 2.022 178.071 176.000 0.082 0.000 0.972 506 Q CA 1.294 57.138 55.803 0.070 0.000 0.847 506 Q CB -0.266 28.505 28.738 0.055 0.000 0.903 506 Q HN 0.666 nan 8.270 nan 0.000 0.433 507 L N -0.049 121.212 121.223 0.064 0.000 2.072 507 L HA -0.145 4.188 4.340 -0.012 0.000 0.205 507 L C 2.114 179.037 176.870 0.088 0.000 1.079 507 L CA 0.851 55.728 54.840 0.062 0.000 0.752 507 L CB -0.266 41.803 42.059 0.015 0.000 0.906 507 L HN 0.276 nan 8.230 nan 0.000 0.436 508 L N -0.691 120.578 121.223 0.077 0.000 2.156 508 L HA -0.169 4.164 4.340 -0.012 0.000 0.208 508 L C 2.427 179.356 176.870 0.098 0.000 1.095 508 L CA 0.758 55.647 54.840 0.082 0.000 0.770 508 L CB -0.359 41.740 42.059 0.068 0.000 0.914 508 L HN 0.275 nan 8.230 nan 0.000 0.439 509 L N -0.185 121.101 121.223 0.105 0.000 2.131 509 L HA -0.201 4.132 4.340 -0.012 0.000 0.210 509 L C 2.442 179.431 176.870 0.199 0.000 1.092 509 L CA 1.177 56.091 54.840 0.124 0.000 0.759 509 L CB -0.355 41.778 42.059 0.123 0.000 0.903 509 L HN 0.261 nan 8.230 nan 0.000 0.435 510 I N -0.238 120.458 120.570 0.210 0.000 2.454 510 I HA -0.294 3.869 4.170 -0.012 0.000 0.254 510 I C 2.309 178.569 176.117 0.238 0.000 1.156 510 I CA 1.065 62.527 61.300 0.269 0.000 1.433 510 I CB -0.200 37.977 38.000 0.295 0.000 1.082 510 I HN 0.276 nan 8.210 nan 0.000 0.432 511 L N -0.064 121.262 121.223 0.173 0.000 2.191 511 L HA -0.194 4.139 4.340 -0.012 0.000 0.212 511 L C 2.706 179.632 176.870 0.093 0.000 1.103 511 L CA 1.257 56.175 54.840 0.130 0.000 0.769 511 L CB -0.600 41.520 42.059 0.103 0.000 0.908 511 L HN 0.298 nan 8.230 nan 0.000 0.438 512 S N -1.037 114.700 115.700 0.062 0.000 2.383 512 S HA -0.177 4.286 4.470 -0.012 0.000 0.227 512 S C 2.002 176.546 174.600 -0.093 0.000 1.026 512 S CA 0.758 58.937 58.200 -0.035 0.000 0.981 512 S CB -0.241 62.889 63.200 -0.117 0.000 0.818 512 S HN 0.463 nan 8.310 nan 0.000 0.472 513 H N 0.730 119.830 119.070 0.051 0.000 2.389 513 H HA 0.064 4.612 4.556 -0.013 0.000 0.299 513 H C 2.153 177.525 175.328 0.073 0.000 1.081 513 H CA 1.608 57.687 56.048 0.051 0.000 1.345 513 H CB -0.253 29.521 29.762 0.019 0.000 1.393 513 H HN 0.451 nan 8.280 nan 0.000 0.520 514 I N 0.532 121.194 120.570 0.154 0.000 2.315 514 I HA -0.229 3.934 4.170 -0.012 0.000 0.248 514 I C 2.803 178.947 176.117 0.045 0.000 1.117 514 I CA 0.849 62.197 61.300 0.080 0.000 1.404 514 I CB -0.088 37.960 38.000 0.079 0.000 1.071 514 I HN 0.051 nan 8.210 nan 0.000 0.419 515 R N 0.632 121.162 120.500 0.052 0.000 2.073 515 R HA -0.260 4.073 4.340 -0.012 0.000 0.234 515 R C 2.401 178.720 176.300 0.032 0.000 1.134 515 R CA 1.922 58.038 56.100 0.027 0.000 0.952 515 R CB -0.691 29.632 30.300 0.037 0.000 0.850 515 R HN 0.361 nan 8.270 nan 0.000 0.433 516 H N -0.220 118.827 119.070 -0.037 0.000 2.290 516 H HA -0.101 4.449 4.556 -0.011 0.000 0.298 516 H C 1.865 177.178 175.328 -0.025 0.000 1.087 516 H CA 2.750 58.777 56.048 -0.034 0.000 1.291 516 H CB -0.140 29.599 29.762 -0.038 0.000 1.369 516 H HN 0.203 nan 8.280 nan 0.000 0.492 517 M N -0.972 118.648 119.600 0.033 0.000 2.117 517 M HA -0.204 4.269 4.480 -0.012 0.000 0.262 517 M C 2.669 178.898 176.300 -0.118 0.000 1.065 517 M CA 1.691 56.962 55.300 -0.049 0.000 1.114 517 M CB -0.353 32.247 32.600 -0.001 0.000 1.361 517 M HN 0.318 nan 8.290 nan 0.000 0.408 518 S N 0.891 116.517 115.700 -0.124 0.000 2.359 518 S HA -0.195 4.268 4.470 -0.012 0.000 0.223 518 S C 1.672 176.140 174.600 -0.220 0.000 1.039 518 S CA 1.851 59.930 58.200 -0.201 0.000 1.042 518 S CB -0.374 62.700 63.200 -0.210 0.000 0.915 518 S HN 0.456 nan 8.310 nan 0.000 0.439 519 N N 1.167 119.759 118.700 -0.180 0.000 2.120 519 N HA -0.051 4.682 4.740 -0.012 0.000 0.188 519 N C 1.708 177.117 175.510 -0.167 0.000 1.024 519 N CA 1.028 53.978 53.050 -0.166 0.000 0.852 519 N CB -0.336 38.075 38.487 -0.126 0.000 1.003 519 N HN 0.385 nan 8.380 nan 0.000 0.424 520 K N 0.498 120.770 120.400 -0.212 0.000 2.057 520 K HA 0.027 4.340 4.320 -0.012 0.000 0.206 520 K C 2.040 178.610 176.600 -0.050 0.000 1.050 520 K CA 0.867 57.066 56.287 -0.147 0.000 0.935 520 K CB -0.834 31.549 32.500 -0.195 0.000 0.715 520 K HN 0.245 nan 8.250 nan 0.000 0.439 521 G N 0.903 109.662 108.800 -0.069 0.000 2.422 521 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.218 521 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.218 521 G C 1.619 176.524 174.900 0.009 0.000 1.140 521 G CA 0.744 45.844 45.100 -0.001 0.000 0.775 521 G HN 0.194 nan 8.290 nan 0.000 0.545 522 M N 0.385 119.922 119.600 -0.105 0.000 2.132 522 M HA 0.078 4.551 4.480 -0.012 0.000 0.263 522 M C 2.301 178.610 176.300 0.015 0.000 1.065 522 M CA 1.146 56.383 55.300 -0.104 0.000 1.122 522 M CB -0.159 32.267 32.600 -0.290 0.000 1.365 522 M HN 0.091 nan 8.290 nan 0.000 0.411 523 E N -0.881 119.324 120.200 0.008 0.000 2.077 523 E HA -0.255 4.088 4.350 -0.012 0.000 0.193 523 E C 2.110 178.786 176.600 0.127 0.000 0.989 523 E CA 1.282 57.720 56.400 0.064 0.000 0.800 523 E CB -0.615 29.102 29.700 0.029 0.000 0.746 523 E HN 0.685 nan 8.360 nan 0.000 0.452 524 H N 0.521 119.612 119.070 0.035 0.000 2.326 524 H HA -0.120 4.428 4.556 -0.012 0.000 0.301 524 H C 2.329 177.691 175.328 0.056 0.000 1.081 524 H CA 1.298 57.369 56.048 0.038 0.000 1.334 524 H CB -0.007 29.766 29.762 0.018 0.000 1.385 524 H HN 0.098 nan 8.280 nan 0.000 0.504 525 L N 0.776 122.009 121.223 0.017 0.000 2.042 525 L HA -0.224 4.109 4.340 -0.012 0.000 0.210 525 L C 2.436 179.306 176.870 -0.000 0.000 1.076 525 L CA 1.842 56.680 54.840 -0.002 0.000 0.749 525 L CB -1.248 40.896 42.059 0.142 0.000 0.893 525 L HN 0.278 nan 8.230 nan 0.000 0.432 526 Y N -0.802 119.466 120.300 -0.053 0.000 2.224 526 Y HA -0.235 4.308 4.550 -0.011 0.000 0.289 526 Y C 2.887 178.740 175.900 -0.077 0.000 1.146 526 Y CA 1.782 59.855 58.100 -0.046 0.000 1.182 526 Y CB -0.480 37.961 38.460 -0.032 0.000 0.983 526 Y HN 0.341 nan 8.280 nan 0.000 0.524 527 S N -0.534 115.124 115.700 -0.069 0.000 2.368 527 S HA -0.179 4.283 4.470 -0.012 0.000 0.225 527 S C 2.001 176.465 174.600 -0.226 0.000 1.030 527 S CA 1.600 59.708 58.200 -0.154 0.000 0.999 527 S CB -0.276 62.864 63.200 -0.101 0.000 0.844 527 S HN 0.457 nan 8.310 nan 0.000 0.459 528 M N 1.515 120.951 119.600 -0.273 0.000 2.117 528 M HA 0.033 4.506 4.480 -0.012 0.000 0.262 528 M C 1.348 177.547 176.300 -0.167 0.000 1.065 528 M CA 1.103 56.271 55.300 -0.220 0.000 1.114 528 M CB -1.474 30.987 32.600 -0.231 0.000 1.361 528 M HN 0.326 nan 8.290 nan 0.000 0.408 532 N N 0.583 119.234 118.700 -0.082 0.000 2.721 532 N HA -0.167 4.566 4.740 -0.012 0.000 0.249 532 N C 0.530 176.011 175.510 -0.047 0.000 1.072 532 N CA 0.867 53.882 53.050 -0.059 0.000 0.710 532 N CB -1.479 36.982 38.487 -0.044 0.000 0.993 532 N HN 0.053 nan 8.380 nan 0.000 0.547 533 V N -1.579 118.301 119.914 -0.056 0.000 2.488 533 V HA 0.042 4.155 4.120 -0.012 0.000 0.246 533 V C 1.065 177.142 176.094 -0.028 0.000 1.046 533 V CA 1.562 63.837 62.300 -0.041 0.000 1.053 533 V CB 0.240 32.031 31.823 -0.053 0.000 0.679 533 V HN 0.343 nan 8.190 nan 0.000 0.458 534 V N 0.590 120.485 119.914 -0.032 0.000 2.851 534 V HA 0.550 4.663 4.120 -0.012 0.000 0.307 534 V C -2.856 173.226 176.094 -0.019 0.000 1.129 534 V CA -1.889 60.401 62.300 -0.017 0.000 0.932 534 V CB 2.480 34.297 31.823 -0.010 0.000 1.024 534 V HN 0.256 nan 8.190 nan 0.000 0.426 535 P HA 0.457 nan 4.420 nan 0.000 0.281 535 P C -0.950 176.346 177.300 -0.007 0.000 1.252 535 P CA -0.163 62.930 63.100 -0.011 0.000 0.778 535 P CB 0.660 32.357 31.700 -0.006 0.000 0.895 536 L N 1.846 123.062 121.223 -0.011 0.000 2.325 536 L HA 0.341 4.674 4.340 -0.012 0.000 0.279 536 L C 1.081 177.943 176.870 -0.013 0.000 1.054 536 L CA -0.786 54.049 54.840 -0.008 0.000 0.804 536 L CB 1.291 43.345 42.059 -0.008 0.000 1.200 536 L HN 0.476 nan 8.230 nan 0.000 0.436 537 S N 0.170 115.860 115.700 -0.016 0.000 2.569 537 S HA -0.041 4.422 4.470 -0.012 0.000 0.274 537 S C 0.659 175.240 174.600 -0.031 0.000 1.353 537 S CA -0.515 57.672 58.200 -0.022 0.000 1.023 537 S CB 0.675 63.859 63.200 -0.026 0.000 0.876 537 S HN 0.611 nan 8.310 nan 0.000 0.540 538 D N 0.638 121.022 120.400 -0.026 0.000 2.182 538 D HA -0.093 4.540 4.640 -0.012 0.000 0.201 538 D C 1.699 177.971 176.300 -0.046 0.000 0.986 538 D CA 0.923 54.907 54.000 -0.027 0.000 0.847 538 D CB -0.376 40.414 40.800 -0.017 0.000 0.942 538 D HN 0.489 nan 8.370 nan 0.000 0.467 539 L N 0.415 121.600 121.223 -0.062 0.000 2.027 539 L HA -0.106 4.227 4.340 -0.012 0.000 0.206 539 L C 2.015 178.786 176.870 -0.166 0.000 1.074 539 L CA 1.280 56.059 54.840 -0.101 0.000 0.745 539 L CB -0.654 41.344 42.059 -0.102 0.000 0.898 539 L HN -0.049 nan 8.230 nan 0.000 0.433 540 L N -0.720 120.407 121.223 -0.161 0.000 2.046 540 L HA -0.164 4.169 4.340 -0.012 0.000 0.208 540 L C 2.442 179.237 176.870 -0.126 0.000 1.077 540 L CA 1.671 56.381 54.840 -0.217 0.000 0.747 540 L CB -0.883 41.101 42.059 -0.126 0.000 0.896 540 L HN 0.279 nan 8.230 nan 0.000 0.432 541 L N -1.015 120.172 121.223 -0.058 0.000 2.042 541 L HA -0.270 4.063 4.340 -0.012 0.000 0.210 541 L C 2.439 179.309 176.870 -0.000 0.000 1.076 541 L CA 1.465 56.299 54.840 -0.010 0.000 0.749 541 L CB -0.438 41.618 42.059 -0.006 0.000 0.893 541 L HN 0.354 nan 8.230 nan 0.000 0.432 542 E N -0.716 119.463 120.200 -0.034 0.000 2.072 542 E HA -0.179 4.164 4.350 -0.012 0.000 0.190 542 E C 2.341 178.933 176.600 -0.014 0.000 0.982 542 E CA 0.959 57.349 56.400 -0.018 0.000 0.803 542 E CB 0.006 29.689 29.700 -0.028 0.000 0.755 542 E HN 0.363 nan 8.360 nan 0.000 0.453 543 M N 0.373 119.903 119.600 -0.117 0.000 2.117 543 M HA -0.138 4.335 4.480 -0.012 0.000 0.262 543 M C 2.445 178.874 176.300 0.216 0.000 1.065 543 M CA 1.026 56.239 55.300 -0.145 0.000 1.114 543 M CB -0.918 31.165 32.600 -0.862 0.000 1.361 543 M HN 0.174 nan 8.290 nan 0.000 0.408 544 L N 1.283 122.614 121.223 0.181 0.000 2.017 544 L HA -0.187 4.146 4.340 -0.012 0.000 0.208 544 L C 1.875 178.900 176.870 0.259 0.000 1.073 544 L CA 2.040 57.065 54.840 0.308 0.000 0.745 544 L CB -1.066 41.133 42.059 0.233 0.000 0.894 544 L HN 0.234 nan 8.230 nan 0.000 0.432 545 D N -0.276 120.224 120.400 0.167 0.000 2.221 545 D HA -0.162 4.471 4.640 -0.012 0.000 0.204 545 D C 2.170 178.532 176.300 0.104 0.000 0.982 545 D CA 1.303 55.374 54.000 0.118 0.000 0.857 545 D CB -0.030 40.817 40.800 0.079 0.000 0.934 545 D HN 0.511 nan 8.370 nan 0.000 0.475 546 A N 1.007 123.908 122.820 0.135 0.000 1.908 546 A HA -0.158 4.155 4.320 -0.012 0.000 0.218 546 A C 1.165 178.746 177.584 -0.005 0.000 1.181 546 A CA 1.145 53.224 52.037 0.072 0.000 0.627 546 A CB -0.553 18.500 19.000 0.087 0.000 0.818 546 A HN 0.317 nan 8.150 nan 0.000 0.445 547 H N -0.623 118.490 119.070 0.072 0.000 2.551 547 H HA 0.381 4.930 4.556 -0.012 0.000 0.358 547 H C -0.214 175.084 175.328 -0.051 0.000 1.151 547 H CA -0.220 55.839 56.048 0.018 0.000 1.374 547 H CB 0.569 30.347 29.762 0.027 0.000 1.473 547 H HN 0.173 nan 8.280 nan 0.000 0.574 548 R N 2.267 122.775 120.500 0.012 0.000 2.439 548 R HA 0.439 4.772 4.340 -0.012 0.000 0.310 548 R C -0.868 175.302 176.300 -0.217 0.000 0.955 548 R CA -0.679 55.356 56.100 -0.108 0.000 0.853 548 R CB 1.398 31.674 30.300 -0.039 0.000 1.171 548 R HN 0.473 nan 8.270 nan 0.000 0.449 549 L N 2.405 123.305 121.223 -0.538 0.000 2.371 549 L HA 0.602 4.935 4.340 -0.012 0.000 0.262 549 L C -0.077 176.301 176.870 -0.820 0.000 1.006 549 L CA -0.817 53.630 54.840 -0.655 0.000 0.818 549 L CB 2.325 43.815 42.059 -0.948 0.000 1.354 549 L HN 0.469 nan 8.230 nan 0.000 0.415 550 H N 0.000 118.952 119.070 -0.197 0.000 2.539 550 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 550 H CA 0.000 56.049 56.048 0.002 0.000 1.023 550 H CB 0.000 29.765 29.762 0.006 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496