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 3n6o_1_B DATA FIRST_RESID 337 DATA SEQUENCE GHMVTRIENL ENAKKLWDNA NSMLEKGNIS GYLKAANELH KFMKEKNLKE DATA SEQUENCE DDLRPELSDK TISPKGYAIL QSLWGAASDY SRAAATLTES TVEPGLVSAV DATA SEQUENCE NKMSAFFMDC KLSPNERATP DPDFKVGKSK ILVGIMQFIK DVADPTSKIW DATA SEQUENCE MHNTKALMNH KIAAIQKLER SNNVNDETLE SVLSSKGENL SEYLSYKYAT DATA SEQUENCE KDEGREHRYT ASTENFKNVK EKYQQMRGDA LKTEILADFK DKLAEATDEQ DATA SEQUENCE SLKQIVAELK SKDEYRILAK GQGLTTQLLG LKTSSVSSFE KMVEETRESI DATA SEQUENCE K 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 337 G HA2 0.000 nan 3.960 nan 0.000 0.244 337 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 337 G C 0.000 174.940 174.900 0.067 0.000 0.946 337 G CA 0.000 45.132 45.100 0.053 0.000 0.502 338 H N 0.116 119.188 119.070 0.003 0.000 2.357 338 H HA 0.149 4.706 4.556 0.002 0.000 0.301 338 H C 2.536 177.866 175.328 0.004 0.000 1.082 338 H CA 2.487 58.535 56.048 0.001 0.000 1.342 338 H CB -0.048 29.713 29.762 -0.001 0.000 1.389 338 H HN 0.264 nan 8.280 nan 0.000 0.511 339 M N -0.213 119.397 119.600 0.016 0.000 2.229 339 M HA -0.109 4.372 4.480 0.002 0.000 0.264 339 M C 1.468 177.730 176.300 -0.063 0.000 1.063 339 M CA 1.373 56.651 55.300 -0.038 0.000 1.114 339 M CB 0.160 32.789 32.600 0.048 0.000 1.387 339 M HN 0.305 nan 8.290 nan 0.000 0.420 340 V N -0.562 119.333 119.914 -0.032 0.000 2.535 340 V HA -0.156 3.965 4.120 0.002 0.000 0.246 340 V C 2.179 178.255 176.094 -0.030 0.000 1.045 340 V CA 1.864 64.152 62.300 -0.019 0.000 1.058 340 V CB -0.559 31.265 31.823 0.000 0.000 0.689 340 V HN 0.479 nan 8.190 nan 0.000 0.461 341 T N -0.439 114.087 114.554 -0.046 0.000 2.867 341 T HA -0.174 4.177 4.350 0.002 0.000 0.268 341 T C 2.060 176.711 174.700 -0.080 0.000 1.057 341 T CA 1.435 63.506 62.100 -0.048 0.000 1.136 341 T CB -0.164 68.680 68.868 -0.041 0.000 0.874 341 T HN 0.342 nan 8.240 nan 0.000 0.466 342 R N 0.470 120.872 120.500 -0.164 0.000 2.062 342 R HA 0.033 4.374 4.340 0.002 0.000 0.229 342 R C 2.370 178.633 176.300 -0.061 0.000 1.128 342 R CA 1.112 57.115 56.100 -0.161 0.000 0.960 342 R CB -0.400 29.725 30.300 -0.292 0.000 0.855 342 R HN 0.366 nan 8.270 nan 0.000 0.432 343 I N 1.169 121.709 120.570 -0.049 0.000 2.151 343 I HA -0.319 3.852 4.170 0.002 0.000 0.243 343 I C 2.176 178.299 176.117 0.011 0.000 1.080 343 I CA 1.758 63.050 61.300 -0.015 0.000 1.339 343 I CB -0.282 37.711 38.000 -0.012 0.000 1.039 343 I HN 0.329 nan 8.210 nan 0.000 0.409 344 E N 0.501 120.711 120.200 0.017 0.000 2.077 344 E HA -0.208 4.144 4.350 0.002 0.000 0.193 344 E C 1.919 178.578 176.600 0.099 0.000 0.989 344 E CA 1.173 57.600 56.400 0.045 0.000 0.800 344 E CB -0.120 29.605 29.700 0.042 0.000 0.746 344 E HN 0.477 nan 8.360 nan 0.000 0.452 345 N N 0.672 119.446 118.700 0.123 0.000 2.188 345 N HA -0.100 4.642 4.740 0.002 0.000 0.184 345 N C 1.927 177.602 175.510 0.274 0.000 1.018 345 N CA 0.725 53.938 53.050 0.272 0.000 0.858 345 N CB -0.164 38.399 38.487 0.126 0.000 0.989 345 N HN 0.150 nan 8.380 nan 0.000 0.426 346 L N 0.771 122.072 121.223 0.130 0.000 2.083 346 L HA -0.147 4.194 4.340 0.002 0.000 0.209 346 L C 2.340 179.253 176.870 0.073 0.000 1.083 346 L CA 1.092 55.989 54.840 0.095 0.000 0.752 346 L CB -0.252 41.827 42.059 0.033 0.000 0.899 346 L HN 0.107 nan 8.230 nan 0.000 0.433 347 E N 0.255 120.487 120.200 0.053 0.000 2.106 347 E HA -0.216 4.135 4.350 0.002 0.000 0.192 347 E C 1.968 178.573 176.600 0.008 0.000 0.984 347 E CA 1.096 57.512 56.400 0.026 0.000 0.806 347 E CB -0.048 29.663 29.700 0.018 0.000 0.750 347 E HN 0.295 nan 8.360 nan 0.000 0.458 348 N N -0.636 118.060 118.700 -0.006 0.000 2.300 348 N HA -0.073 4.669 4.740 0.002 0.000 0.179 348 N C 1.582 176.964 175.510 -0.213 0.000 1.016 348 N CA 0.956 53.910 53.050 -0.160 0.000 0.876 348 N CB 0.018 38.323 38.487 -0.303 0.000 0.979 348 N HN 0.241 nan 8.380 nan 0.000 0.432 349 A N 1.414 124.227 122.820 -0.011 0.000 1.930 349 A HA -0.148 4.174 4.320 0.002 0.000 0.217 349 A C 2.170 179.835 177.584 0.136 0.000 1.175 349 A CA 1.219 53.331 52.037 0.125 0.000 0.627 349 A CB -0.447 18.734 19.000 0.301 0.000 0.815 349 A HN 0.291 nan 8.150 nan 0.000 0.443 350 K N 0.086 120.539 120.400 0.089 0.000 2.032 350 K HA -0.194 4.127 4.320 0.002 0.000 0.209 350 K C 1.974 178.671 176.600 0.161 0.000 1.048 350 K CA 1.860 58.209 56.287 0.104 0.000 0.927 350 K CB -0.184 32.339 32.500 0.038 0.000 0.712 350 K HN 0.462 nan 8.250 nan 0.000 0.441 351 K N 0.461 120.906 120.400 0.075 0.000 2.097 351 K HA -0.110 4.212 4.320 0.002 0.000 0.206 351 K C 2.137 178.783 176.600 0.077 0.000 1.049 351 K CA 1.304 57.627 56.287 0.060 0.000 0.933 351 K CB -0.104 32.391 32.500 -0.009 0.000 0.717 351 K HN 0.171 nan 8.250 nan 0.000 0.442 352 L N -0.841 120.417 121.223 0.059 0.000 2.093 352 L HA -0.160 4.181 4.340 0.002 0.000 0.208 352 L C 2.354 179.343 176.870 0.198 0.000 1.085 352 L CA 1.068 55.954 54.840 0.077 0.000 0.755 352 L CB -0.382 41.697 42.059 0.034 0.000 0.904 352 L HN 0.357 nan 8.230 nan 0.000 0.435 353 W N 1.555 122.924 121.300 0.116 0.000 2.379 353 W HA -0.200 4.462 4.660 0.003 0.000 0.307 353 W C 2.255 178.909 176.519 0.225 0.000 1.200 353 W CA 1.499 58.973 57.345 0.215 0.000 1.297 353 W CB 0.003 29.543 29.460 0.133 0.000 1.140 353 W HN 0.130 nan 8.180 nan 0.000 0.507 354 D N 0.217 120.864 120.400 0.412 0.000 2.133 354 D HA -0.247 4.394 4.640 0.002 0.000 0.195 354 D C 1.672 177.972 176.300 -0.000 0.000 0.997 354 D CA 1.655 55.775 54.000 0.200 0.000 0.840 354 D CB -0.730 40.189 40.800 0.198 0.000 0.947 354 D HN 0.223 nan 8.370 nan 0.000 0.452 355 N N 0.595 119.299 118.700 0.006 0.000 2.149 355 N HA -0.123 4.618 4.740 0.002 0.000 0.188 355 N C 1.698 177.138 175.510 -0.116 0.000 1.019 355 N CA 1.309 54.333 53.050 -0.044 0.000 0.857 355 N CB -0.393 38.078 38.487 -0.026 0.000 0.997 355 N HN 0.170 nan 8.380 nan 0.000 0.426 356 A N 0.852 123.565 122.820 -0.178 0.000 1.897 356 A HA -0.107 4.214 4.320 0.002 0.000 0.215 356 A C 2.162 179.492 177.584 -0.424 0.000 1.181 356 A CA 1.470 53.321 52.037 -0.311 0.000 0.620 356 A CB -0.707 18.029 19.000 -0.441 0.000 0.821 356 A HN 0.276 nan 8.150 nan 0.000 0.443 357 N N 0.376 118.783 118.700 -0.489 0.000 2.166 357 N HA -0.113 4.629 4.740 0.002 0.000 0.186 357 N C 1.811 177.165 175.510 -0.259 0.000 1.019 357 N CA 1.819 54.622 53.050 -0.411 0.000 0.856 357 N CB -0.227 37.992 38.487 -0.447 0.000 0.993 357 N HN 0.387 nan 8.380 nan 0.000 0.426 358 S N -0.035 115.556 115.700 -0.181 0.000 2.355 358 S HA -0.061 4.410 4.470 0.002 0.000 0.222 358 S C 1.923 176.445 174.600 -0.132 0.000 1.031 358 S CA 0.893 59.020 58.200 -0.121 0.000 0.993 358 S CB -0.156 62.998 63.200 -0.077 0.000 0.859 358 S HN 0.336 nan 8.310 nan 0.000 0.453 359 M N 0.710 120.229 119.600 -0.135 0.000 2.117 359 M HA -0.014 4.467 4.480 0.002 0.000 0.262 359 M C 2.235 178.442 176.300 -0.155 0.000 1.065 359 M CA 1.029 56.266 55.300 -0.105 0.000 1.114 359 M CB -1.306 31.254 32.600 -0.066 0.000 1.361 359 M HN 0.297 nan 8.290 nan 0.000 0.408 360 L N 0.902 121.957 121.223 -0.280 0.000 1.989 360 L HA -0.198 4.144 4.340 0.002 0.000 0.211 360 L C 2.335 179.025 176.870 -0.301 0.000 1.071 360 L CA 2.117 56.686 54.840 -0.453 0.000 0.749 360 L CB -0.884 40.754 42.059 -0.702 0.000 0.890 360 L HN 0.222 nan 8.230 nan 0.000 0.431 361 E N 0.002 120.055 120.200 -0.245 0.000 2.118 361 E HA -0.245 4.106 4.350 0.002 0.000 0.195 361 E C 2.086 178.595 176.600 -0.151 0.000 0.992 361 E CA 1.629 57.909 56.400 -0.199 0.000 0.804 361 E CB -0.151 29.457 29.700 -0.152 0.000 0.741 361 E HN 0.484 nan 8.360 nan 0.000 0.458 362 K N -1.231 119.102 120.400 -0.112 0.000 2.439 362 K HA 0.065 4.386 4.320 0.002 0.000 0.197 362 K C 1.027 177.603 176.600 -0.040 0.000 1.041 362 K CA 0.544 56.792 56.287 -0.065 0.000 0.970 362 K CB 0.012 32.483 32.500 -0.049 0.000 0.773 362 K HN 0.311 nan 8.250 nan 0.000 0.479 363 G N 2.365 111.127 108.800 -0.063 0.000 2.160 363 G HA2 -0.272 3.690 3.960 0.002 0.000 0.251 363 G HA3 -0.272 3.690 3.960 0.002 0.000 0.251 363 G C -0.280 174.616 174.900 -0.007 0.000 1.008 363 G CA 0.134 45.225 45.100 -0.015 0.000 0.724 363 G HN 0.352 nan 8.290 nan 0.000 0.514 364 N N 0.526 119.212 118.700 -0.024 0.000 2.448 364 N HA 0.377 5.118 4.740 0.002 0.000 0.250 364 N C 1.636 177.154 175.510 0.012 0.000 1.136 364 N CA -0.307 52.740 53.050 -0.005 0.000 0.953 364 N CB 0.013 38.493 38.487 -0.012 0.000 1.251 364 N HN 0.331 nan 8.380 nan 0.000 0.502 365 I N 1.352 121.938 120.570 0.027 0.000 2.163 365 I HA -0.291 3.880 4.170 0.002 0.000 0.240 365 I C 2.217 178.361 176.117 0.045 0.000 1.081 365 I CA 1.214 62.548 61.300 0.057 0.000 1.353 365 I CB -0.275 37.759 38.000 0.057 0.000 1.054 365 I HN 0.565 nan 8.210 nan 0.000 0.407 366 S N 0.863 116.582 115.700 0.031 0.000 2.383 366 S HA -0.089 4.382 4.470 0.002 0.000 0.227 366 S C 2.176 176.765 174.600 -0.018 0.000 1.026 366 S CA 0.987 59.202 58.200 0.026 0.000 0.981 366 S CB -1.266 61.975 63.200 0.068 0.000 0.818 366 S HN 0.483 nan 8.310 nan 0.000 0.472 367 G N 0.528 109.323 108.800 -0.009 0.000 2.418 367 G HA2 -0.200 3.762 3.960 0.002 0.000 0.217 367 G HA3 -0.200 3.762 3.960 0.002 0.000 0.217 367 G C 1.287 176.140 174.900 -0.078 0.000 1.158 367 G CA 0.940 46.023 45.100 -0.029 0.000 0.771 367 G HN 0.629 nan 8.290 nan 0.000 0.545 368 Y N 1.271 121.452 120.300 -0.199 0.000 2.114 368 Y HA -0.028 4.523 4.550 0.002 0.000 0.284 368 Y C 2.500 178.188 175.900 -0.353 0.000 1.143 368 Y CA 1.420 59.336 58.100 -0.306 0.000 1.135 368 Y CB -0.506 37.754 38.460 -0.335 0.000 0.980 368 Y HN 0.110 nan 8.280 nan 0.000 0.499 369 L N 0.324 121.105 121.223 -0.737 0.000 2.042 369 L HA -0.246 4.095 4.340 0.002 0.000 0.210 369 L C 2.541 178.895 176.870 -0.861 0.000 1.076 369 L CA 1.949 56.117 54.840 -1.120 0.000 0.749 369 L CB -0.575 40.690 42.059 -1.324 0.000 0.893 369 L HN 0.147 nan 8.230 nan 0.000 0.432 370 K N -0.097 120.064 120.400 -0.398 0.000 2.026 370 K HA -0.157 4.165 4.320 0.002 0.000 0.208 370 K C 2.243 178.784 176.600 -0.098 0.000 1.048 370 K CA 1.450 57.707 56.287 -0.050 0.000 0.929 370 K CB -0.328 32.198 32.500 0.044 0.000 0.713 370 K HN 0.296 nan 8.250 nan 0.000 0.439 371 A N 1.324 124.037 122.820 -0.178 0.000 1.933 371 A HA -0.115 4.206 4.320 0.002 0.000 0.218 371 A C 2.333 179.833 177.584 -0.140 0.000 1.175 371 A CA 1.811 53.767 52.037 -0.134 0.000 0.628 371 A CB -0.678 18.234 19.000 -0.146 0.000 0.814 371 A HN 0.347 nan 8.150 nan 0.000 0.444 372 A N 0.328 122.947 122.820 -0.335 0.000 1.902 372 A HA -0.225 4.097 4.320 0.002 0.000 0.217 372 A C 1.969 179.552 177.584 -0.001 0.000 1.181 372 A CA 2.108 54.026 52.037 -0.198 0.000 0.623 372 A CB -0.754 17.943 19.000 -0.506 0.000 0.818 372 A HN 0.613 nan 8.150 nan 0.000 0.443 373 N N -0.204 118.464 118.700 -0.054 0.000 2.120 373 N HA -0.163 4.578 4.740 0.002 0.000 0.188 373 N C 1.632 177.227 175.510 0.142 0.000 1.024 373 N CA 1.717 54.830 53.050 0.106 0.000 0.852 373 N CB -0.162 38.485 38.487 0.266 0.000 1.003 373 N HN 0.412 nan 8.380 nan 0.000 0.424 374 E N 0.152 120.417 120.200 0.108 0.000 2.110 374 E HA -0.153 4.198 4.350 0.002 0.000 0.193 374 E C 1.971 178.678 176.600 0.179 0.000 0.988 374 E CA 0.471 56.945 56.400 0.122 0.000 0.804 374 E CB -0.520 29.225 29.700 0.075 0.000 0.745 374 E HN 0.409 nan 8.360 nan 0.000 0.458 375 L N 1.135 122.481 121.223 0.206 0.000 2.017 375 L HA -0.181 4.161 4.340 0.002 0.000 0.208 375 L C 2.507 179.594 176.870 0.361 0.000 1.073 375 L CA 1.927 56.959 54.840 0.321 0.000 0.745 375 L CB -0.660 41.648 42.059 0.414 0.000 0.894 375 L HN 0.210 nan 8.230 nan 0.000 0.432 376 H N -0.060 119.102 119.070 0.153 0.000 2.353 376 H HA -0.217 4.340 4.556 0.002 0.000 0.300 376 H C 2.241 177.553 175.328 -0.026 0.000 1.090 376 H CA 2.122 58.093 56.048 -0.129 0.000 1.327 376 H CB 0.199 29.667 29.762 -0.489 0.000 1.383 376 H HN 0.407 nan 8.280 nan 0.000 0.508 377 K N -0.234 120.199 120.400 0.055 0.000 2.032 377 K HA -0.185 4.137 4.320 0.002 0.000 0.209 377 K C 2.310 178.921 176.600 0.019 0.000 1.048 377 K CA 1.695 57.994 56.287 0.021 0.000 0.927 377 K CB -0.394 32.169 32.500 0.106 0.000 0.712 377 K HN 0.197 nan 8.250 nan 0.000 0.441 378 F N 0.978 120.919 119.950 -0.015 0.000 2.146 378 F HA -0.125 4.403 4.527 0.002 0.000 0.298 378 F C 1.951 177.744 175.800 -0.013 0.000 1.096 378 F CA 1.508 59.509 58.000 0.003 0.000 1.275 378 F CB -0.061 38.964 39.000 0.042 0.000 1.008 378 F HN -0.001 nan 8.300 nan 0.000 0.480 379 M N 0.097 119.736 119.600 0.065 0.000 2.175 379 M HA -0.195 4.286 4.480 0.002 0.000 0.264 379 M C 2.345 178.541 176.300 -0.172 0.000 1.063 379 M CA 1.606 56.891 55.300 -0.024 0.000 1.119 379 M CB -0.451 32.276 32.600 0.212 0.000 1.377 379 M HN 0.079 nan 8.290 nan 0.000 0.415 380 K N 0.760 120.995 120.400 -0.276 0.000 2.026 380 K HA -0.207 4.115 4.320 0.002 0.000 0.208 380 K C 1.655 178.139 176.600 -0.194 0.000 1.048 380 K CA 1.696 57.830 56.287 -0.256 0.000 0.929 380 K CB -0.022 32.270 32.500 -0.346 0.000 0.713 380 K HN 0.330 nan 8.250 nan 0.000 0.439 381 E N 0.271 120.338 120.200 -0.221 0.000 2.085 381 E HA -0.142 4.209 4.350 0.002 0.000 0.194 381 E C 0.436 176.888 176.600 -0.245 0.000 0.994 381 E CA 1.226 57.501 56.400 -0.207 0.000 0.801 381 E CB 0.205 29.774 29.700 -0.217 0.000 0.743 381 E HN 0.122 nan 8.360 nan 0.000 0.453 382 K N 0.291 120.470 120.400 -0.370 0.000 2.399 382 K HA 0.157 4.478 4.320 0.002 0.000 0.247 382 K C 0.098 176.591 176.600 -0.180 0.000 1.036 382 K CA -0.427 55.678 56.287 -0.303 0.000 0.977 382 K CB 0.288 32.520 32.500 -0.446 0.000 1.272 382 K HN -0.128 nan 8.250 nan 0.000 0.501 383 N N 0.793 119.429 118.700 -0.106 0.000 2.806 383 N HA 0.208 4.949 4.740 0.002 0.000 0.315 383 N C -1.366 174.129 175.510 -0.026 0.000 1.738 383 N CA -0.067 52.950 53.050 -0.055 0.000 0.993 383 N CB -0.322 38.154 38.487 -0.019 0.000 1.324 383 N HN 0.346 nan 8.380 nan 0.000 0.493 384 L N 0.486 121.689 121.223 -0.032 0.000 2.309 384 L HA 0.490 4.831 4.340 0.002 0.000 0.282 384 L C 0.455 177.368 176.870 0.071 0.000 1.036 384 L CA -0.651 54.200 54.840 0.017 0.000 0.806 384 L CB 1.656 43.732 42.059 0.029 0.000 1.220 384 L HN 0.111 nan 8.230 nan 0.000 0.429 385 K N 1.313 121.754 120.400 0.069 0.000 2.295 385 K HA 0.211 4.532 4.320 0.002 0.000 0.239 385 K C 0.836 177.465 176.600 0.048 0.000 0.991 385 K CA -0.679 55.665 56.287 0.096 0.000 0.845 385 K CB 1.688 34.231 32.500 0.070 0.000 1.197 385 K HN 0.597 nan 8.250 nan 0.000 0.441 386 E N 1.056 121.262 120.200 0.009 0.000 2.097 386 E HA -0.256 4.096 4.350 0.002 0.000 0.196 386 E C 0.692 177.226 176.600 -0.109 0.000 1.000 386 E CA 2.035 58.351 56.400 -0.140 0.000 0.804 386 E CB -0.288 29.251 29.700 -0.268 0.000 0.740 386 E HN 0.714 nan 8.360 nan 0.000 0.454 387 D N 0.970 121.335 120.400 -0.059 0.000 2.347 387 D HA -0.120 4.522 4.640 0.002 0.000 0.215 387 D C 1.199 177.469 176.300 -0.051 0.000 0.976 387 D CA 0.624 54.588 54.000 -0.060 0.000 0.884 387 D CB -0.115 40.663 40.800 -0.038 0.000 0.915 387 D HN 0.060 nan 8.370 nan 0.000 0.526 388 D N 0.120 120.500 120.400 -0.033 0.000 2.149 388 D HA -0.082 4.560 4.640 0.002 0.000 0.201 388 D C 1.866 178.136 176.300 -0.050 0.000 0.972 388 D CA 0.577 54.562 54.000 -0.026 0.000 0.835 388 D CB 0.044 40.843 40.800 -0.002 0.000 0.966 388 D HN 0.245 nan 8.370 nan 0.000 0.476 389 L N 0.612 121.791 121.223 -0.074 0.000 2.375 389 L HA 0.117 4.459 4.340 0.002 0.000 0.215 389 L C 2.175 178.931 176.870 -0.190 0.000 1.108 389 L CA 0.906 55.679 54.840 -0.111 0.000 0.830 389 L CB -0.196 41.802 42.059 -0.102 0.000 0.959 389 L HN -0.232 nan 8.230 nan 0.000 0.457 390 R N 0.126 120.511 120.500 -0.191 0.000 2.083 390 R HA -0.121 4.221 4.340 0.002 0.000 0.237 390 R C -0.526 175.660 176.300 -0.191 0.000 1.137 390 R CA 2.076 58.041 56.100 -0.226 0.000 0.951 390 R CB -1.267 28.926 30.300 -0.177 0.000 0.851 390 R HN 0.309 nan 8.270 nan 0.000 0.434 391 P HA -0.134 nan 4.420 nan 0.000 0.218 391 P C 0.238 177.470 177.300 -0.113 0.000 1.148 391 P CA 1.175 64.212 63.100 -0.105 0.000 0.822 391 P CB 0.031 31.687 31.700 -0.073 0.000 0.784 392 E N -0.862 119.263 120.200 -0.125 0.000 2.482 392 E HA 0.020 4.372 4.350 0.002 0.000 0.196 392 E C 1.389 177.890 176.600 -0.165 0.000 1.047 392 E CA 0.495 56.826 56.400 -0.116 0.000 0.869 392 E CB -0.546 29.099 29.700 -0.091 0.000 0.836 392 E HN 0.385 nan 8.360 nan 0.000 0.520 393 L N 0.346 121.419 121.223 -0.250 0.000 2.741 393 L HA 0.192 4.534 4.340 0.002 0.000 0.237 393 L C 1.934 178.661 176.870 -0.238 0.000 1.178 393 L CA -0.105 54.525 54.840 -0.351 0.000 0.973 393 L CB 0.068 41.712 42.059 -0.691 0.000 1.255 393 L HN -0.022 nan 8.230 nan 0.000 0.498 394 S N 1.275 116.881 115.700 -0.155 0.000 2.387 394 S HA -0.194 4.277 4.470 0.002 0.000 0.230 394 S C 1.517 176.073 174.600 -0.074 0.000 1.035 394 S CA 2.047 60.185 58.200 -0.104 0.000 1.014 394 S CB -0.069 63.084 63.200 -0.078 0.000 0.836 394 S HN 0.677 nan 8.310 nan 0.000 0.466 395 D N -0.242 120.120 120.400 -0.064 0.000 2.328 395 D HA 0.104 4.745 4.640 0.002 0.000 0.221 395 D C 0.193 176.486 176.300 -0.011 0.000 1.072 395 D CA 0.088 54.070 54.000 -0.030 0.000 0.850 395 D CB 0.079 40.868 40.800 -0.018 0.000 0.922 395 D HN 0.200 nan 8.370 nan 0.000 0.516 396 K N 0.001 120.382 120.400 -0.031 0.000 2.340 396 K HA 0.591 4.913 4.320 0.002 0.000 0.244 396 K C -0.461 176.174 176.600 0.058 0.000 0.973 396 K CA -0.543 55.769 56.287 0.042 0.000 0.828 396 K CB 2.128 34.669 32.500 0.067 0.000 1.226 396 K HN -0.152 nan 8.250 nan 0.000 0.437 397 T N 1.188 115.832 114.554 0.150 0.000 2.916 397 T HA 0.485 4.836 4.350 0.002 0.000 0.298 397 T C -0.006 174.782 174.700 0.147 0.000 1.031 397 T CA -0.613 61.561 62.100 0.123 0.000 0.993 397 T CB 1.154 70.065 68.868 0.072 0.000 1.045 397 T HN 0.326 nan 8.240 nan 0.000 0.454 398 I N 3.405 124.018 120.570 0.071 0.000 2.337 398 I HA 0.229 4.400 4.170 0.002 0.000 0.291 398 I C 1.250 177.247 176.117 -0.201 0.000 1.046 398 I CA -0.408 60.785 61.300 -0.178 0.000 1.324 398 I CB 0.933 38.569 38.000 -0.607 0.000 1.409 398 I HN 0.705 nan 8.210 nan 0.000 0.494 399 S N 6.780 122.388 115.700 -0.154 0.000 2.580 399 S HA 0.191 4.663 4.470 0.002 0.000 0.266 399 S C -1.745 172.841 174.600 -0.023 0.000 1.354 399 S CA -0.912 57.242 58.200 -0.076 0.000 1.008 399 S CB 0.665 63.801 63.200 -0.107 0.000 0.898 399 S HN 0.384 nan 8.310 nan 0.000 0.555 400 P HA -0.152 nan 4.420 nan 0.000 0.216 400 P C 1.504 178.801 177.300 -0.006 0.000 1.153 400 P CA 1.481 64.641 63.100 0.100 0.000 0.858 400 P CB -0.010 31.723 31.700 0.055 0.000 0.789 401 K N -0.353 119.948 120.400 -0.164 0.000 2.103 401 K HA -0.127 4.194 4.320 0.002 0.000 0.207 401 K C 2.175 178.570 176.600 -0.342 0.000 1.048 401 K CA 1.924 57.955 56.287 -0.427 0.000 0.930 401 K CB -1.056 31.067 32.500 -0.628 0.000 0.716 401 K HN 0.085 nan 8.250 nan 0.000 0.444 402 G N -0.063 108.576 108.800 -0.268 0.000 2.421 402 G HA2 -0.244 3.718 3.960 0.002 0.000 0.216 402 G HA3 -0.244 3.718 3.960 0.002 0.000 0.216 402 G C 1.094 175.872 174.900 -0.204 0.000 1.171 402 G CA 0.774 45.700 45.100 -0.291 0.000 0.775 402 G HN 0.312 nan 8.290 nan 0.000 0.543 403 Y N 1.329 121.601 120.300 -0.047 0.000 2.352 403 Y HA 0.112 4.663 4.550 0.002 0.000 0.292 403 Y C 3.012 178.918 175.900 0.010 0.000 1.136 403 Y CA 0.395 58.492 58.100 -0.004 0.000 1.227 403 Y CB -0.340 38.122 38.460 0.003 0.000 0.991 403 Y HN 0.277 nan 8.280 nan 0.000 0.545 404 A N -0.003 122.908 122.820 0.152 0.000 1.897 404 A HA -0.112 4.210 4.320 0.002 0.000 0.215 404 A C 2.204 179.895 177.584 0.178 0.000 1.181 404 A CA 1.450 53.593 52.037 0.176 0.000 0.620 404 A CB -0.956 18.189 19.000 0.242 0.000 0.821 404 A HN 0.412 nan 8.150 nan 0.000 0.443 405 I N -0.152 120.484 120.570 0.110 0.000 2.208 405 I HA -0.275 3.896 4.170 0.002 0.000 0.245 405 I C 2.330 178.482 176.117 0.058 0.000 1.097 405 I CA 1.131 62.479 61.300 0.080 0.000 1.363 405 I CB -0.304 37.670 38.000 -0.044 0.000 1.051 405 I HN 0.278 nan 8.210 nan 0.000 0.413 406 L N -0.052 121.195 121.223 0.040 0.000 2.093 406 L HA -0.233 4.109 4.340 0.002 0.000 0.208 406 L C 2.678 179.676 176.870 0.213 0.000 1.085 406 L CA 1.331 56.236 54.840 0.108 0.000 0.755 406 L CB -0.546 41.597 42.059 0.140 0.000 0.904 406 L HN 0.358 nan 8.230 nan 0.000 0.435 407 Q N -0.282 119.638 119.800 0.200 0.000 2.079 407 Q HA -0.185 4.156 4.340 0.002 0.000 0.200 407 Q C 2.272 178.442 176.000 0.283 0.000 0.974 407 Q CA 1.953 57.886 55.803 0.218 0.000 0.840 407 Q CB 0.090 28.912 28.738 0.139 0.000 0.898 407 Q HN 0.370 nan 8.270 nan 0.000 0.430 408 S N 0.791 116.618 115.700 0.212 0.000 2.368 408 S HA -0.133 4.339 4.470 0.002 0.000 0.225 408 S C 1.825 176.534 174.600 0.181 0.000 1.030 408 S CA 0.981 59.291 58.200 0.183 0.000 0.999 408 S CB -0.292 62.990 63.200 0.137 0.000 0.844 408 S HN 0.388 nan 8.310 nan 0.000 0.459 409 L N -0.232 121.100 121.223 0.182 0.000 1.989 409 L HA -0.179 4.162 4.340 0.002 0.000 0.211 409 L C 2.255 179.239 176.870 0.189 0.000 1.071 409 L CA 1.792 56.733 54.840 0.169 0.000 0.749 409 L CB -0.323 41.842 42.059 0.177 0.000 0.890 409 L HN 0.532 nan 8.230 nan 0.000 0.431 410 W N 0.325 121.683 121.300 0.097 0.000 2.318 410 W HA -0.199 4.462 4.660 0.002 0.000 0.313 410 W C 2.176 178.745 176.519 0.084 0.000 1.221 410 W CA 2.034 59.436 57.345 0.094 0.000 1.266 410 W CB -0.636 28.880 29.460 0.093 0.000 1.150 410 W HN 0.142 nan 8.180 nan 0.000 0.496 411 G N -0.022 108.921 108.800 0.238 0.000 2.404 411 G HA2 -0.201 3.760 3.960 0.002 0.000 0.215 411 G HA3 -0.201 3.760 3.960 0.002 0.000 0.215 411 G C 1.602 176.441 174.900 -0.102 0.000 1.174 411 G CA 1.503 46.619 45.100 0.026 0.000 0.780 411 G HN 0.503 nan 8.290 nan 0.000 0.537 412 A N 1.167 123.989 122.820 0.003 0.000 1.902 412 A HA 0.256 4.577 4.320 0.002 0.000 0.217 412 A C 2.802 180.397 177.584 0.018 0.000 1.181 412 A CA 2.282 54.330 52.037 0.018 0.000 0.623 412 A CB -0.763 18.270 19.000 0.055 0.000 0.818 412 A HN 0.760 nan 8.150 nan 0.000 0.443 413 A N -0.509 122.291 122.820 -0.034 0.000 1.877 413 A HA -0.061 4.260 4.320 0.002 0.000 0.216 413 A C 2.457 179.940 177.584 -0.168 0.000 1.186 413 A CA 2.071 54.076 52.037 -0.053 0.000 0.620 413 A CB -0.901 18.053 19.000 -0.076 0.000 0.822 413 A HN 0.460 nan 8.150 nan 0.000 0.443 414 S N 0.351 115.815 115.700 -0.393 0.000 2.356 414 S HA -0.157 4.315 4.470 0.002 0.000 0.223 414 S C 1.634 176.115 174.600 -0.199 0.000 1.032 414 S CA 1.453 59.402 58.200 -0.418 0.000 1.005 414 S CB -0.479 62.260 63.200 -0.768 0.000 0.867 414 S HN 0.607 nan 8.310 nan 0.000 0.449 415 D N 0.256 120.571 120.400 -0.141 0.000 2.123 415 D HA -0.104 4.537 4.640 0.002 0.000 0.196 415 D C 1.656 177.991 176.300 0.059 0.000 0.992 415 D CA 0.960 54.939 54.000 -0.035 0.000 0.833 415 D CB -0.407 40.382 40.800 -0.018 0.000 0.954 415 D HN 0.385 nan 8.370 nan 0.000 0.455 416 Y N 1.528 121.781 120.300 -0.079 0.000 2.200 416 Y HA -0.124 4.427 4.550 0.003 0.000 0.290 416 Y C 2.441 178.314 175.900 -0.045 0.000 1.137 416 Y CA 1.020 59.091 58.100 -0.047 0.000 1.163 416 Y CB -0.767 37.674 38.460 -0.033 0.000 0.988 416 Y HN -0.130 nan 8.280 nan 0.000 0.518 417 S N 0.095 115.775 115.700 -0.034 0.000 2.370 417 S HA -0.231 4.240 4.470 0.002 0.000 0.226 417 S C 2.328 176.900 174.600 -0.046 0.000 1.033 417 S CA 1.661 59.788 58.200 -0.121 0.000 1.011 417 S CB -0.382 62.737 63.200 -0.135 0.000 0.852 417 S HN 0.623 nan 8.310 nan 0.000 0.457 418 R N 0.486 120.974 120.500 -0.019 0.000 2.062 418 R HA 0.034 4.375 4.340 0.002 0.000 0.229 418 R C 2.367 178.679 176.300 0.021 0.000 1.128 418 R CA 1.359 57.456 56.100 -0.006 0.000 0.960 418 R CB -0.700 29.592 30.300 -0.012 0.000 0.855 418 R HN 0.375 nan 8.270 nan 0.000 0.432 419 A N 0.896 123.750 122.820 0.057 0.000 1.940 419 A HA -0.090 4.232 4.320 0.002 0.000 0.219 419 A C 2.295 179.927 177.584 0.081 0.000 1.176 419 A CA 1.706 53.785 52.037 0.069 0.000 0.631 419 A CB -0.738 18.314 19.000 0.086 0.000 0.814 419 A HN 0.560 nan 8.150 nan 0.000 0.446 420 A N -0.783 122.106 122.820 0.114 0.000 2.206 420 A HA 0.504 4.826 4.320 0.002 0.000 0.211 420 A C 1.314 178.909 177.584 0.018 0.000 1.158 420 A CA 0.776 52.865 52.037 0.088 0.000 0.761 420 A CB -0.697 18.341 19.000 0.064 0.000 0.801 420 A HN 1.016 nan 8.150 nan 0.000 0.473 421 A N 0.338 123.160 122.820 0.002 0.000 2.376 421 A HA 0.556 4.877 4.320 0.002 0.000 0.298 421 A C 0.180 177.752 177.584 -0.019 0.000 1.271 421 A CA 0.146 52.175 52.037 -0.013 0.000 0.926 421 A CB -0.209 18.782 19.000 -0.015 0.000 1.141 421 A HN 0.176 nan 8.150 nan 0.000 0.539 422 T N 2.002 116.536 114.554 -0.034 0.000 2.901 422 T HA 0.355 4.707 4.350 0.002 0.000 0.293 422 T C 0.899 175.556 174.700 -0.072 0.000 1.084 422 T CA -0.497 61.569 62.100 -0.056 0.000 1.008 422 T CB 1.049 69.872 68.868 -0.075 0.000 1.170 422 T HN 0.290 nan 8.240 nan 0.000 0.509 423 L N 1.824 122.999 121.223 -0.081 0.000 2.191 423 L HA -0.032 4.309 4.340 0.002 0.000 0.212 423 L C 2.597 179.393 176.870 -0.124 0.000 1.103 423 L CA 1.912 56.702 54.840 -0.083 0.000 0.769 423 L CB -1.426 40.588 42.059 -0.075 0.000 0.908 423 L HN 0.749 nan 8.230 nan 0.000 0.438 424 T N -1.475 112.951 114.554 -0.212 0.000 2.812 424 T HA -0.042 4.309 4.350 0.002 0.000 0.264 424 T C 0.820 175.365 174.700 -0.257 0.000 1.042 424 T CA 0.801 62.675 62.100 -0.377 0.000 1.140 424 T CB 0.276 68.727 68.868 -0.695 0.000 0.870 424 T HN 0.198 nan 8.240 nan 0.000 0.445 425 E N 0.156 120.267 120.200 -0.148 0.000 2.422 425 E HA 0.256 4.607 4.350 0.002 0.000 0.289 425 E C -1.264 175.321 176.600 -0.025 0.000 0.985 425 E CA -0.145 56.234 56.400 -0.036 0.000 0.812 425 E CB 1.557 31.272 29.700 0.025 0.000 1.226 425 E HN 0.129 nan 8.360 nan 0.000 0.419 426 S N 0.694 116.391 115.700 -0.006 0.000 3.101 426 S HA 0.095 4.566 4.470 0.002 0.000 0.252 426 S C 0.714 175.309 174.600 -0.008 0.000 0.920 426 S CA 0.458 58.652 58.200 -0.011 0.000 1.158 426 S CB -0.034 63.157 63.200 -0.015 0.000 1.125 426 S HN 0.514 nan 8.310 nan 0.000 0.608 427 T N -1.558 112.996 114.554 0.001 0.000 3.098 427 T HA 0.255 4.606 4.350 0.002 0.000 0.246 427 T C 1.567 176.262 174.700 -0.008 0.000 0.983 427 T CA 0.886 62.985 62.100 -0.002 0.000 1.094 427 T CB -0.608 68.263 68.868 0.005 0.000 1.035 427 T HN 0.073 nan 8.240 nan 0.000 0.456 428 V N 1.826 121.741 119.914 0.002 0.000 2.273 428 V HA 0.030 4.151 4.120 0.002 0.000 0.242 428 V C 2.775 178.855 176.094 -0.024 0.000 1.035 428 V CA 2.088 64.386 62.300 -0.003 0.000 1.013 428 V CB -0.661 31.172 31.823 0.017 0.000 0.652 428 V HN 0.547 nan 8.190 nan 0.000 0.452 429 E N 0.268 120.456 120.200 -0.019 0.000 2.047 429 E HA -0.174 4.178 4.350 0.002 0.000 0.191 429 E C -0.247 176.267 176.600 -0.143 0.000 0.987 429 E CA 1.449 57.813 56.400 -0.060 0.000 0.799 429 E CB -0.732 28.962 29.700 -0.010 0.000 0.752 429 E HN 0.477 nan 8.360 nan 0.000 0.449 430 P HA -0.125 nan 4.420 nan 0.000 0.215 430 P C 1.297 178.531 177.300 -0.111 0.000 1.153 430 P CA 1.899 64.922 63.100 -0.128 0.000 0.853 430 P CB -0.319 31.338 31.700 -0.071 0.000 0.788 431 G N -0.254 108.503 108.800 -0.071 0.000 2.440 431 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 431 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 431 G C 1.532 176.393 174.900 -0.065 0.000 1.154 431 G CA 0.615 45.683 45.100 -0.054 0.000 0.767 431 G HN 0.223 nan 8.290 nan 0.000 0.552 432 L N 0.014 121.187 121.223 -0.083 0.000 2.056 432 L HA -0.070 4.271 4.340 0.002 0.000 0.207 432 L C 3.016 179.828 176.870 -0.096 0.000 1.078 432 L CA 0.518 55.308 54.840 -0.083 0.000 0.749 432 L CB -0.339 41.669 42.059 -0.085 0.000 0.901 432 L HN 0.111 nan 8.230 nan 0.000 0.433 433 V N -0.588 119.213 119.914 -0.187 0.000 2.358 433 V HA -0.244 3.877 4.120 0.002 0.000 0.246 433 V C 2.678 178.702 176.094 -0.117 0.000 1.047 433 V CA 1.877 64.040 62.300 -0.228 0.000 1.035 433 V CB -0.466 31.029 31.823 -0.546 0.000 0.658 433 V HN 0.634 nan 8.190 nan 0.000 0.452 434 S N 1.136 116.771 115.700 -0.107 0.000 2.402 434 S HA -0.100 4.371 4.470 0.002 0.000 0.229 434 S C 2.025 176.621 174.600 -0.006 0.000 1.021 434 S CA 1.291 59.456 58.200 -0.059 0.000 0.974 434 S CB -0.384 62.784 63.200 -0.053 0.000 0.800 434 S HN 0.545 nan 8.310 nan 0.000 0.484 435 A N 1.126 123.943 122.820 -0.004 0.000 2.015 435 A HA 0.165 4.487 4.320 0.002 0.000 0.219 435 A C 2.319 179.943 177.584 0.067 0.000 1.163 435 A CA 1.275 53.325 52.037 0.022 0.000 0.646 435 A CB -0.868 18.133 19.000 0.001 0.000 0.806 435 A HN 0.465 nan 8.150 nan 0.000 0.448 436 V N 0.832 120.801 119.914 0.091 0.000 2.358 436 V HA -0.249 3.872 4.120 0.002 0.000 0.246 436 V C 2.462 178.617 176.094 0.102 0.000 1.047 436 V CA 1.999 64.395 62.300 0.161 0.000 1.035 436 V CB -0.871 31.067 31.823 0.192 0.000 0.658 436 V HN 0.650 nan 8.190 nan 0.000 0.452 437 N N 0.482 119.233 118.700 0.085 0.000 2.061 437 N HA -0.216 4.525 4.740 0.002 0.000 0.193 437 N C 1.890 177.500 175.510 0.168 0.000 1.030 437 N CA 1.680 54.805 53.050 0.125 0.000 0.856 437 N CB -0.103 38.431 38.487 0.078 0.000 1.023 437 N HN 0.501 nan 8.380 nan 0.000 0.424 438 K N 0.000 120.477 120.400 0.128 0.000 2.209 438 K HA -0.136 4.186 4.320 0.002 0.000 0.204 438 K C 1.940 178.630 176.600 0.149 0.000 1.048 438 K CA 0.894 57.264 56.287 0.138 0.000 0.940 438 K CB -0.094 32.460 32.500 0.090 0.000 0.729 438 K HN 0.136 nan 8.250 nan 0.000 0.451 439 M N 0.581 120.239 119.600 0.098 0.000 2.123 439 M HA -0.099 4.382 4.480 0.002 0.000 0.263 439 M C 2.184 178.591 176.300 0.178 0.000 1.069 439 M CA 1.595 56.935 55.300 0.067 0.000 1.133 439 M CB -0.429 32.165 32.600 -0.010 0.000 1.356 439 M HN -0.061 nan 8.290 nan 0.000 0.415 440 S N -0.102 115.698 115.700 0.168 0.000 2.359 440 S HA -0.106 4.366 4.470 0.002 0.000 0.224 440 S C 2.050 176.899 174.600 0.416 0.000 1.035 440 S CA 1.557 59.947 58.200 0.318 0.000 1.018 440 S CB -0.684 62.721 63.200 0.342 0.000 0.876 440 S HN 0.666 nan 8.310 nan 0.000 0.448 441 A N 0.316 123.338 122.820 0.335 0.000 1.940 441 A HA -0.088 4.234 4.320 0.002 0.000 0.219 441 A C 1.958 179.727 177.584 0.308 0.000 1.176 441 A CA 1.747 53.964 52.037 0.300 0.000 0.631 441 A CB -1.000 18.152 19.000 0.253 0.000 0.814 441 A HN 0.694 nan 8.150 nan 0.000 0.446 442 F N -0.573 119.499 119.950 0.204 0.000 2.134 442 F HA -0.135 4.394 4.527 0.002 0.000 0.299 442 F C 1.886 177.851 175.800 0.275 0.000 1.097 442 F CA 1.893 60.017 58.000 0.206 0.000 1.264 442 F CB -0.409 38.700 39.000 0.182 0.000 1.001 442 F HN 0.303 nan 8.300 nan 0.000 0.479 443 F N 0.475 120.640 119.950 0.358 0.000 2.126 443 F HA -0.253 4.275 4.527 0.003 0.000 0.299 443 F C 2.259 178.258 175.800 0.331 0.000 1.096 443 F CA 2.075 60.270 58.000 0.324 0.000 1.255 443 F CB -0.482 38.694 39.000 0.293 0.000 0.997 443 F HN 0.049 nan 8.300 nan 0.000 0.479 444 M N -0.060 119.655 119.600 0.191 0.000 2.156 444 M HA -0.175 4.306 4.480 0.002 0.000 0.264 444 M C 1.505 177.796 176.300 -0.015 0.000 1.067 444 M CA 1.694 57.042 55.300 0.081 0.000 1.131 444 M CB -0.353 32.395 32.600 0.246 0.000 1.368 444 M HN 0.007 nan 8.290 nan 0.000 0.416 445 D N -0.341 120.043 120.400 -0.027 0.000 2.264 445 D HA -0.111 4.530 4.640 0.002 0.000 0.208 445 D C 1.861 178.034 176.300 -0.213 0.000 0.966 445 D CA 0.872 54.816 54.000 -0.094 0.000 0.864 445 D CB -0.452 40.310 40.800 -0.064 0.000 0.933 445 D HN 0.412 nan 8.370 nan 0.000 0.499 446 C N 0.444 119.553 119.300 -0.318 0.000 2.419 446 C HA -0.079 4.382 4.460 0.002 0.000 0.281 446 C C 2.428 177.162 174.990 -0.428 0.000 1.336 446 C CA 0.568 59.355 59.018 -0.386 0.000 1.770 446 C CB -0.347 27.161 27.740 -0.387 0.000 1.929 446 C HN 0.207 nan 8.230 nan 0.000 0.509 447 K N -0.297 119.888 120.400 -0.358 0.000 2.287 447 K HA 0.181 4.502 4.320 0.002 0.000 0.199 447 K C 1.579 178.080 176.600 -0.164 0.000 1.061 447 K CA 0.717 56.795 56.287 -0.348 0.000 0.976 447 K CB -0.397 31.943 32.500 -0.267 0.000 0.898 447 K HN 0.202 nan 8.250 nan 0.000 0.492 448 L N 0.411 121.583 121.223 -0.085 0.000 2.062 448 L HA 0.169 4.511 4.340 0.002 0.000 0.202 448 L C -0.128 176.714 176.870 -0.048 0.000 1.079 448 L CA 1.734 56.560 54.840 -0.023 0.000 0.755 448 L CB -0.202 41.872 42.059 0.024 0.000 0.913 448 L HN 0.448 nan 8.230 nan 0.000 0.445 449 S N -2.418 113.250 115.700 -0.054 0.000 3.031 449 S HA -0.071 4.400 4.470 0.002 0.000 0.856 449 S C -1.905 172.675 174.600 -0.033 0.000 0.982 449 S CA -0.133 58.039 58.200 -0.046 0.000 1.334 449 S CB -1.522 61.648 63.200 -0.049 0.000 0.950 449 S HN 0.157 nan 8.310 nan 0.000 0.240 450 P HA -0.071 nan 4.420 nan 0.000 0.218 450 P C 1.430 178.713 177.300 -0.029 0.000 1.146 450 P CA 1.344 64.431 63.100 -0.022 0.000 0.813 450 P CB -0.112 31.580 31.700 -0.014 0.000 0.778 451 N N -0.416 118.266 118.700 -0.030 0.000 2.364 451 N HA -0.086 4.655 4.740 0.002 0.000 0.183 451 N C 0.518 176.005 175.510 -0.039 0.000 1.022 451 N CA 1.061 54.092 53.050 -0.032 0.000 0.883 451 N CB -0.050 38.419 38.487 -0.030 0.000 0.965 451 N HN 0.395 nan 8.380 nan 0.000 0.438 452 E N -0.367 119.806 120.200 -0.044 0.000 2.243 452 E HA 0.469 4.821 4.350 0.002 0.000 0.260 452 E C -0.385 176.169 176.600 -0.077 0.000 0.985 452 E CA -0.571 55.794 56.400 -0.057 0.000 0.858 452 E CB 1.711 31.380 29.700 -0.053 0.000 1.210 452 E HN -0.087 nan 8.360 nan 0.000 0.411 453 R N 0.402 120.836 120.500 -0.109 0.000 2.599 453 R HA 0.617 4.959 4.340 0.002 0.000 0.295 453 R C -0.855 175.282 176.300 -0.273 0.000 0.963 453 R CA -0.770 55.237 56.100 -0.154 0.000 0.883 453 R CB 1.787 32.007 30.300 -0.134 0.000 1.171 453 R HN 0.636 nan 8.270 nan 0.000 0.450 454 A N 1.260 123.853 122.820 -0.379 0.000 2.586 454 A HA 0.069 4.390 4.320 0.002 0.000 0.231 454 A C 0.193 177.368 177.584 -0.681 0.000 1.055 454 A CA 0.548 52.073 52.037 -0.853 0.000 0.756 454 A CB 0.037 18.700 19.000 -0.561 0.000 0.988 454 A HN 0.763 nan 8.150 nan 0.000 0.509 455 T N 0.739 114.759 114.554 -0.891 0.000 3.410 455 T HA 0.525 4.877 4.350 0.002 0.000 0.328 455 T C -2.731 171.914 174.700 -0.092 0.000 1.567 455 T CA -1.336 60.571 62.100 -0.322 0.000 1.626 455 T CB 0.633 69.389 68.868 -0.186 0.000 0.939 455 T HN 0.520 nan 8.240 nan 0.000 0.656 456 P HA 0.226 nan 4.420 nan 0.000 0.276 456 P C -0.237 177.108 177.300 0.075 0.000 1.235 456 P CA -0.174 62.982 63.100 0.093 0.000 0.772 456 P CB 0.758 32.506 31.700 0.079 0.000 0.871 457 D N 5.364 125.822 120.400 0.097 0.000 2.502 457 D HA -0.043 4.598 4.640 0.002 0.000 0.249 457 D C -0.966 175.401 176.300 0.112 0.000 1.188 457 D CA -1.410 52.647 54.000 0.094 0.000 0.890 457 D CB 0.448 41.306 40.800 0.098 0.000 1.140 457 D HN 0.244 nan 8.370 nan 0.000 0.505 458 P HA -0.063 nan 4.420 nan 0.000 0.226 458 P C 0.360 177.708 177.300 0.079 0.000 1.153 458 P CA 0.589 63.731 63.100 0.069 0.000 0.777 458 P CB 0.489 32.214 31.700 0.042 0.000 0.794 459 D N -1.122 119.337 120.400 0.097 0.000 2.289 459 D HA 0.001 4.642 4.640 0.002 0.000 0.207 459 D C 0.327 176.690 176.300 0.105 0.000 0.966 459 D CA 0.233 54.283 54.000 0.085 0.000 0.868 459 D CB -0.285 40.563 40.800 0.082 0.000 0.943 459 D HN 0.184 nan 8.370 nan 0.000 0.514 460 F N 1.729 121.689 119.950 0.017 0.000 2.424 460 F HA 0.395 4.923 4.527 0.003 0.000 0.356 460 F C 0.434 176.244 175.800 0.017 0.000 1.110 460 F CA -0.328 57.680 58.000 0.014 0.000 1.161 460 F CB 0.410 39.418 39.000 0.013 0.000 1.115 460 F HN -0.322 nan 8.300 nan 0.000 0.507 461 K N 5.685 125.752 120.400 -0.555 0.000 2.545 461 K HA 0.714 5.036 4.320 0.002 0.000 0.252 461 K C -1.790 174.559 176.600 -0.419 0.000 0.948 461 K CA -0.639 55.465 56.287 -0.305 0.000 0.827 461 K CB 1.031 33.426 32.500 -0.174 0.000 1.128 461 K HN 0.529 nan 8.250 nan 0.000 0.429 462 V N 1.517 121.313 119.914 -0.197 0.000 2.532 462 V HA 0.682 4.804 4.120 0.002 0.000 0.295 462 V C 1.262 177.318 176.094 -0.063 0.000 1.041 462 V CA -0.922 61.306 62.300 -0.120 0.000 0.926 462 V CB 1.743 33.584 31.823 0.030 0.000 0.992 462 V HN 1.026 nan 8.190 nan 0.000 0.457 463 G N 1.952 110.716 108.800 -0.061 0.000 2.380 463 G HA2 0.102 4.064 3.960 0.002 0.000 0.242 463 G HA3 0.102 4.064 3.960 0.002 0.000 0.242 463 G C 0.719 175.609 174.900 -0.017 0.000 1.298 463 G CA -0.096 44.979 45.100 -0.041 0.000 0.878 463 G HN 0.894 nan 8.290 nan 0.000 0.542 464 K N 1.179 121.570 120.400 -0.015 0.000 2.074 464 K HA -0.197 4.125 4.320 0.002 0.000 0.209 464 K C 2.787 179.377 176.600 -0.016 0.000 1.048 464 K CA 1.979 58.262 56.287 -0.007 0.000 0.926 464 K CB -0.054 32.439 32.500 -0.011 0.000 0.713 464 K HN 0.604 nan 8.250 nan 0.000 0.444 465 S N -0.132 115.552 115.700 -0.026 0.000 2.383 465 S HA -0.118 4.353 4.470 0.002 0.000 0.227 465 S C 2.262 176.849 174.600 -0.021 0.000 1.026 465 S CA 1.358 59.537 58.200 -0.034 0.000 0.981 465 S CB -0.335 62.841 63.200 -0.039 0.000 0.818 465 S HN 0.407 nan 8.310 nan 0.000 0.472 466 K N 1.952 122.345 120.400 -0.011 0.000 2.057 466 K HA 0.136 4.457 4.320 0.002 0.000 0.207 466 K C 2.086 178.697 176.600 0.018 0.000 1.049 466 K CA 1.590 57.878 56.287 0.002 0.000 0.931 466 K CB -1.274 31.227 32.500 0.002 0.000 0.714 466 K HN 0.519 nan 8.250 nan 0.000 0.440 467 I N 0.808 121.393 120.570 0.024 0.000 2.226 467 I HA -0.179 3.993 4.170 0.002 0.000 0.245 467 I C 2.544 178.693 176.117 0.053 0.000 1.100 467 I CA 1.207 62.535 61.300 0.047 0.000 1.374 467 I CB -0.792 37.240 38.000 0.055 0.000 1.057 467 I HN 0.237 nan 8.210 nan 0.000 0.413 468 L N -0.126 121.109 121.223 0.021 0.000 2.093 468 L HA -0.161 4.180 4.340 0.002 0.000 0.208 468 L C 2.659 179.541 176.870 0.020 0.000 1.085 468 L CA 0.711 55.552 54.840 0.001 0.000 0.755 468 L CB -0.547 41.446 42.059 -0.111 0.000 0.904 468 L HN 0.011 nan 8.230 nan 0.000 0.435 469 V N 0.238 120.157 119.914 0.008 0.000 2.343 469 V HA -0.237 3.884 4.120 0.002 0.000 0.247 469 V C 2.622 178.753 176.094 0.061 0.000 1.051 469 V CA 2.077 64.390 62.300 0.023 0.000 1.036 469 V CB -1.224 30.603 31.823 0.006 0.000 0.654 469 V HN 0.581 nan 8.190 nan 0.000 0.451 470 G N -0.281 108.559 108.800 0.066 0.000 2.440 470 G HA2 -0.241 3.720 3.960 0.002 0.000 0.218 470 G HA3 -0.241 3.720 3.960 0.002 0.000 0.218 470 G C 1.587 176.570 174.900 0.139 0.000 1.154 470 G CA 1.124 46.276 45.100 0.087 0.000 0.767 470 G HN 0.481 nan 8.290 nan 0.000 0.552 471 I N 0.249 120.913 120.570 0.157 0.000 2.163 471 I HA -0.215 3.956 4.170 0.002 0.000 0.243 471 I C 2.964 179.231 176.117 0.251 0.000 1.085 471 I CA 1.307 62.742 61.300 0.226 0.000 1.347 471 I CB -0.173 37.979 38.000 0.254 0.000 1.044 471 I HN 0.190 nan 8.210 nan 0.000 0.408 472 M N -0.459 119.269 119.600 0.213 0.000 2.175 472 M HA -0.242 4.240 4.480 0.002 0.000 0.264 472 M C 2.317 178.698 176.300 0.135 0.000 1.063 472 M CA 1.753 57.165 55.300 0.187 0.000 1.119 472 M CB -0.322 32.364 32.600 0.143 0.000 1.377 472 M HN 0.204 nan 8.290 nan 0.000 0.415 473 Q N -0.647 119.231 119.800 0.129 0.000 2.124 473 Q HA -0.187 4.155 4.340 0.002 0.000 0.202 473 Q C 1.887 177.971 176.000 0.141 0.000 0.977 473 Q CA 1.556 57.425 55.803 0.110 0.000 0.850 473 Q CB -0.165 28.631 28.738 0.096 0.000 0.901 473 Q HN 0.487 nan 8.270 nan 0.000 0.429 474 F N 0.665 120.630 119.950 0.024 0.000 2.163 474 F HA -0.114 4.414 4.527 0.002 0.000 0.297 474 F C 1.698 177.504 175.800 0.009 0.000 1.094 474 F CA 1.029 59.032 58.000 0.005 0.000 1.290 474 F CB -0.126 38.870 39.000 -0.007 0.000 1.017 474 F HN -0.034 nan 8.300 nan 0.000 0.483 475 I N 0.585 121.098 120.570 -0.094 0.000 2.226 475 I HA -0.313 3.858 4.170 0.002 0.000 0.245 475 I C 2.429 178.448 176.117 -0.164 0.000 1.100 475 I CA 1.639 62.816 61.300 -0.205 0.000 1.374 475 I CB -0.537 37.445 38.000 -0.031 0.000 1.057 475 I HN 0.098 nan 8.210 nan 0.000 0.413 476 K N 1.300 121.664 120.400 -0.059 0.000 2.063 476 K HA -0.225 4.097 4.320 0.002 0.000 0.208 476 K C 1.536 178.095 176.600 -0.067 0.000 1.048 476 K CA 1.926 58.194 56.287 -0.032 0.000 0.928 476 K CB -0.479 32.032 32.500 0.018 0.000 0.713 476 K HN 0.217 nan 8.250 nan 0.000 0.442 477 D N -0.395 119.949 120.400 -0.094 0.000 2.183 477 D HA -0.076 4.565 4.640 0.002 0.000 0.203 477 D C 1.631 177.845 176.300 -0.144 0.000 0.969 477 D CA 0.950 54.900 54.000 -0.083 0.000 0.842 477 D CB 0.232 41.018 40.800 -0.023 0.000 0.957 477 D HN 0.122 nan 8.370 nan 0.000 0.484 478 V N 0.344 120.091 119.914 -0.279 0.000 3.523 478 V HA 0.234 4.355 4.120 0.002 0.000 0.255 478 V C 0.731 176.706 176.094 -0.199 0.000 1.226 478 V CA 0.226 62.346 62.300 -0.301 0.000 1.092 478 V CB 0.313 31.752 31.823 -0.640 0.000 0.817 478 V HN 0.080 nan 8.190 nan 0.000 0.458 479 A N 0.972 123.688 122.820 -0.173 0.000 2.511 479 A HA 0.103 4.424 4.320 0.002 0.000 0.242 479 A C 0.371 177.918 177.584 -0.061 0.000 1.069 479 A CA 0.069 52.046 52.037 -0.100 0.000 0.763 479 A CB -0.144 18.814 19.000 -0.071 0.000 1.001 479 A HN 0.455 nan 8.150 nan 0.000 0.498 480 D N 2.725 123.099 120.400 -0.044 0.000 2.525 480 D HA -0.009 4.633 4.640 0.002 0.000 0.235 480 D C -1.305 174.987 176.300 -0.013 0.000 1.137 480 D CA -0.839 53.146 54.000 -0.025 0.000 0.868 480 D CB 0.820 41.609 40.800 -0.019 0.000 1.180 480 D HN 0.205 nan 8.370 nan 0.000 0.465 481 P HA -0.144 nan 4.420 nan 0.000 0.217 481 P C 1.069 178.375 177.300 0.011 0.000 1.148 481 P CA 1.584 64.687 63.100 0.005 0.000 0.834 481 P CB 0.017 31.720 31.700 0.005 0.000 0.783 482 T N -5.778 108.779 114.554 0.005 0.000 3.086 482 T HA 0.146 4.497 4.350 0.002 0.000 0.250 482 T C 0.798 175.501 174.700 0.004 0.000 1.074 482 T CA -0.305 61.798 62.100 0.005 0.000 0.988 482 T CB -0.631 68.236 68.868 -0.001 0.000 0.988 482 T HN -0.030 nan 8.240 nan 0.000 0.530 483 S N 1.243 116.946 115.700 0.005 0.000 2.562 483 S HA 0.334 4.806 4.470 0.002 0.000 0.281 483 S C -0.415 174.197 174.600 0.020 0.000 1.333 483 S CA -0.332 57.872 58.200 0.006 0.000 1.052 483 S CB 0.164 63.362 63.200 -0.002 0.000 0.884 483 S HN 0.537 nan 8.310 nan 0.000 0.506 484 K N 3.653 124.065 120.400 0.019 0.000 2.427 484 K HA 0.502 4.823 4.320 0.002 0.000 0.252 484 K C -1.202 175.426 176.600 0.046 0.000 0.931 484 K CA -0.472 55.832 56.287 0.028 0.000 0.793 484 K CB 1.740 34.234 32.500 -0.009 0.000 1.211 484 K HN 0.585 nan 8.250 nan 0.000 0.426 485 I N 3.665 124.286 120.570 0.085 0.000 2.328 485 I HA 0.142 4.314 4.170 0.002 0.000 0.287 485 I C 0.103 176.340 176.117 0.201 0.000 1.012 485 I CA -0.206 61.171 61.300 0.127 0.000 1.195 485 I CB 0.540 38.623 38.000 0.139 0.000 1.350 485 I HN 0.819 nan 8.210 nan 0.000 0.464 486 W N 6.237 127.508 121.300 -0.050 0.000 2.338 486 W HA -0.430 4.231 4.660 0.002 0.000 0.294 486 W C 0.648 177.081 176.519 -0.143 0.000 1.426 486 W CA 1.258 58.546 57.345 -0.094 0.000 1.387 486 W CB -0.698 28.699 29.460 -0.106 0.000 0.897 486 W HN 0.444 nan 8.180 nan 0.000 0.509 487 M N 1.025 120.127 119.600 -0.829 0.000 2.453 487 M HA 0.188 4.669 4.480 0.002 0.000 0.239 487 M C -0.451 175.438 176.300 -0.685 0.000 1.151 487 M CA 0.422 55.131 55.300 -0.986 0.000 0.989 487 M CB -0.277 31.360 32.600 -1.606 0.000 1.548 487 M HN 0.186 nan 8.290 nan 0.000 0.479 488 H N -0.626 118.331 119.070 -0.188 0.000 2.600 488 H HA 0.252 4.810 4.556 0.003 0.000 0.357 488 H C -0.471 174.852 175.328 -0.008 0.000 1.106 488 H CA -1.072 54.904 56.048 -0.119 0.000 1.193 488 H CB 1.165 30.787 29.762 -0.233 0.000 1.594 488 H HN 0.046 nan 8.280 nan 0.000 0.526 489 N N 0.993 119.799 118.700 0.176 0.000 2.357 489 N HA -0.096 4.646 4.740 0.002 0.000 0.257 489 N C 0.685 176.279 175.510 0.139 0.000 1.250 489 N CA 0.458 53.584 53.050 0.126 0.000 0.862 489 N CB 0.792 39.352 38.487 0.122 0.000 1.066 489 N HN 0.566 nan 8.380 nan 0.000 0.468 490 T N 3.356 117.968 114.554 0.096 0.000 2.746 490 T HA -0.142 4.209 4.350 0.002 0.000 0.267 490 T C 1.386 176.142 174.700 0.092 0.000 1.039 490 T CA 1.196 63.350 62.100 0.091 0.000 1.142 490 T CB -0.103 68.794 68.868 0.049 0.000 0.866 490 T HN 0.542 nan 8.240 nan 0.000 0.444 491 K N 1.169 121.611 120.400 0.071 0.000 2.057 491 K HA -0.005 4.317 4.320 0.002 0.000 0.207 491 K C 2.686 179.340 176.600 0.090 0.000 1.049 491 K CA 1.280 57.603 56.287 0.061 0.000 0.931 491 K CB -0.302 32.221 32.500 0.039 0.000 0.714 491 K HN 0.294 nan 8.250 nan 0.000 0.440 492 A N 1.491 124.381 122.820 0.116 0.000 1.898 492 A HA -0.142 4.179 4.320 0.002 0.000 0.216 492 A C 2.118 179.821 177.584 0.198 0.000 1.181 492 A CA 1.046 53.163 52.037 0.133 0.000 0.620 492 A CB -0.523 18.570 19.000 0.156 0.000 0.819 492 A HN 0.209 nan 8.150 nan 0.000 0.442 493 L N -0.784 120.596 121.223 0.262 0.000 2.042 493 L HA -0.172 4.169 4.340 0.002 0.000 0.210 493 L C 2.386 179.408 176.870 0.254 0.000 1.076 493 L CA 1.903 56.934 54.840 0.319 0.000 0.749 493 L CB -0.486 41.730 42.059 0.263 0.000 0.893 493 L HN 0.295 nan 8.230 nan 0.000 0.432 494 M N -0.722 118.985 119.600 0.179 0.000 2.086 494 M HA -0.193 4.288 4.480 0.002 0.000 0.261 494 M C 2.085 178.455 176.300 0.117 0.000 1.067 494 M CA 1.463 56.849 55.300 0.145 0.000 1.116 494 M CB -1.636 31.029 32.600 0.108 0.000 1.348 494 M HN 0.320 nan 8.290 nan 0.000 0.407 495 N N -0.400 118.361 118.700 0.101 0.000 2.166 495 N HA -0.177 4.564 4.740 0.002 0.000 0.186 495 N C 1.654 177.204 175.510 0.066 0.000 1.019 495 N CA 1.190 54.277 53.050 0.062 0.000 0.856 495 N CB -0.603 37.909 38.487 0.041 0.000 0.993 495 N HN 0.467 nan 8.380 nan 0.000 0.426 496 H N 0.859 119.937 119.070 0.014 0.000 2.353 496 H HA 0.090 4.648 4.556 0.002 0.000 0.300 496 H C 1.698 177.041 175.328 0.025 0.000 1.090 496 H CA 1.659 57.706 56.048 -0.003 0.000 1.327 496 H CB 0.255 30.034 29.762 0.028 0.000 1.383 496 H HN 0.096 nan 8.280 nan 0.000 0.508 497 K N -0.286 120.174 120.400 0.100 0.000 2.103 497 K HA -0.052 4.269 4.320 0.002 0.000 0.204 497 K C 2.243 178.820 176.600 -0.038 0.000 1.052 497 K CA 1.275 57.576 56.287 0.022 0.000 0.945 497 K CB 0.031 32.575 32.500 0.073 0.000 0.722 497 K HN 0.289 nan 8.250 nan 0.000 0.443 498 I N 1.243 121.806 120.570 -0.012 0.000 2.163 498 I HA -0.321 3.850 4.170 0.002 0.000 0.243 498 I C 2.498 178.578 176.117 -0.062 0.000 1.085 498 I CA 1.321 62.605 61.300 -0.026 0.000 1.347 498 I CB -0.370 37.630 38.000 -0.001 0.000 1.044 498 I HN 0.147 nan 8.210 nan 0.000 0.408 499 A N 0.559 123.322 122.820 -0.095 0.000 1.902 499 A HA -0.156 4.166 4.320 0.002 0.000 0.217 499 A C 2.536 180.035 177.584 -0.142 0.000 1.181 499 A CA 1.841 53.802 52.037 -0.125 0.000 0.623 499 A CB -0.866 18.033 19.000 -0.169 0.000 0.818 499 A HN 0.438 nan 8.150 nan 0.000 0.443 500 A N -0.096 122.614 122.820 -0.183 0.000 1.902 500 A HA -0.072 4.250 4.320 0.002 0.000 0.217 500 A C 2.114 179.640 177.584 -0.096 0.000 1.181 500 A CA 1.515 53.462 52.037 -0.151 0.000 0.623 500 A CB -0.577 18.334 19.000 -0.149 0.000 0.818 500 A HN 0.500 nan 8.150 nan 0.000 0.443 501 I N -0.673 119.846 120.570 -0.086 0.000 2.315 501 I HA -0.285 3.887 4.170 0.002 0.000 0.248 501 I C 2.715 178.796 176.117 -0.059 0.000 1.117 501 I CA 1.340 62.597 61.300 -0.072 0.000 1.404 501 I CB -0.390 37.565 38.000 -0.075 0.000 1.071 501 I HN 0.443 nan 8.210 nan 0.000 0.419 502 Q N 0.444 120.209 119.800 -0.059 0.000 2.167 502 Q HA -0.223 4.118 4.340 0.002 0.000 0.202 502 Q C 2.188 178.160 176.000 -0.048 0.000 0.970 502 Q CA 1.191 56.965 55.803 -0.048 0.000 0.855 502 Q CB -0.036 28.675 28.738 -0.046 0.000 0.911 502 Q HN 0.407 nan 8.270 nan 0.000 0.438 503 K N 0.951 121.317 120.400 -0.057 0.000 2.031 503 K HA -0.095 4.227 4.320 0.002 0.000 0.205 503 K C 1.996 178.570 176.600 -0.043 0.000 1.049 503 K CA 0.660 56.916 56.287 -0.051 0.000 0.939 503 K CB 0.007 32.471 32.500 -0.061 0.000 0.717 503 K HN 0.129 nan 8.250 nan 0.000 0.438 504 L N 0.913 122.109 121.223 -0.046 0.000 2.081 504 L HA -0.228 4.113 4.340 0.002 0.000 0.212 504 L C 2.274 179.123 176.870 -0.035 0.000 1.080 504 L CA 1.527 56.344 54.840 -0.039 0.000 0.754 504 L CB -0.447 41.587 42.059 -0.043 0.000 0.893 504 L HN 0.294 nan 8.230 nan 0.000 0.433 505 E N -0.139 120.039 120.200 -0.036 0.000 2.047 505 E HA -0.187 4.164 4.350 0.002 0.000 0.191 505 E C 2.417 179.001 176.600 -0.028 0.000 0.987 505 E CA 0.960 57.341 56.400 -0.032 0.000 0.799 505 E CB 0.003 29.684 29.700 -0.031 0.000 0.752 505 E HN 0.372 nan 8.360 nan 0.000 0.449 506 R N 0.315 120.798 120.500 -0.028 0.000 2.092 506 R HA -0.046 4.295 4.340 0.002 0.000 0.231 506 R C 2.207 178.493 176.300 -0.022 0.000 1.119 506 R CA 1.401 57.486 56.100 -0.025 0.000 0.970 506 R CB -0.061 30.223 30.300 -0.026 0.000 0.864 506 R HN 0.106 nan 8.270 nan 0.000 0.440 507 S N 0.305 115.991 115.700 -0.024 0.000 2.660 507 S HA 0.033 4.505 4.470 0.002 0.000 0.227 507 S C 0.428 175.016 174.600 -0.020 0.000 0.948 507 S CA -0.394 57.794 58.200 -0.021 0.000 0.948 507 S CB -0.051 63.136 63.200 -0.021 0.000 0.779 507 S HN 0.274 nan 8.310 nan 0.000 0.487 508 N N 1.668 120.355 118.700 -0.021 0.000 2.727 508 N HA -0.185 4.556 4.740 0.002 0.000 0.249 508 N C -0.552 174.945 175.510 -0.021 0.000 1.048 508 N CA 0.699 53.736 53.050 -0.021 0.000 0.714 508 N CB -1.450 37.026 38.487 -0.018 0.000 0.959 508 N HN 0.663 nan 8.380 nan 0.000 0.544 509 N N -0.103 118.584 118.700 -0.023 0.000 2.480 509 N HA 0.175 4.917 4.740 0.002 0.000 0.281 509 N C -1.111 174.384 175.510 -0.026 0.000 1.381 509 N CA -0.122 52.915 53.050 -0.022 0.000 0.903 509 N CB 0.592 39.066 38.487 -0.021 0.000 1.274 509 N HN -0.012 nan 8.380 nan 0.000 0.505 510 V N 2.532 122.430 119.914 -0.027 0.000 2.408 510 V HA 0.405 4.527 4.120 0.002 0.000 0.267 510 V C -0.142 175.936 176.094 -0.026 0.000 1.047 510 V CA -0.450 61.831 62.300 -0.031 0.000 0.937 510 V CB 0.413 32.216 31.823 -0.033 0.000 0.999 510 V HN 0.627 nan 8.190 nan 0.000 0.472 511 N N 2.105 120.789 118.700 -0.026 0.000 3.106 511 N HA 0.304 5.046 4.740 0.002 0.000 0.253 511 N C 0.151 175.647 175.510 -0.022 0.000 1.506 511 N CA -0.821 52.216 53.050 -0.021 0.000 0.876 511 N CB 0.787 39.264 38.487 -0.017 0.000 1.452 511 N HN 0.128 nan 8.380 nan 0.000 0.542 512 D N -0.105 120.285 120.400 -0.017 0.000 2.182 512 D HA -0.129 4.512 4.640 0.002 0.000 0.201 512 D C 0.768 177.058 176.300 -0.017 0.000 0.986 512 D CA 1.388 55.379 54.000 -0.016 0.000 0.847 512 D CB 0.170 40.965 40.800 -0.009 0.000 0.942 512 D HN 0.649 nan 8.370 nan 0.000 0.467 513 E N -0.219 119.972 120.200 -0.016 0.000 2.072 513 E HA -0.112 4.239 4.350 0.002 0.000 0.190 513 E C 2.243 178.832 176.600 -0.019 0.000 0.982 513 E CA 1.512 57.903 56.400 -0.015 0.000 0.803 513 E CB 0.074 29.767 29.700 -0.012 0.000 0.755 513 E HN 0.336 nan 8.360 nan 0.000 0.453 514 T N -0.437 114.104 114.554 -0.022 0.000 2.857 514 T HA -0.060 4.291 4.350 0.002 0.000 0.266 514 T C 2.021 176.699 174.700 -0.036 0.000 1.048 514 T CA 0.542 62.626 62.100 -0.026 0.000 1.139 514 T CB -0.362 68.490 68.868 -0.027 0.000 0.874 514 T HN 0.022 nan 8.240 nan 0.000 0.455 515 L N 0.806 122.004 121.223 -0.043 0.000 2.017 515 L HA -0.057 4.285 4.340 0.002 0.000 0.208 515 L C 3.055 179.891 176.870 -0.056 0.000 1.073 515 L CA 1.889 56.691 54.840 -0.063 0.000 0.745 515 L CB -0.631 41.388 42.059 -0.067 0.000 0.894 515 L HN 0.309 nan 8.230 nan 0.000 0.432 516 E N -0.060 120.119 120.200 -0.035 0.000 2.097 516 E HA -0.258 4.094 4.350 0.002 0.000 0.196 516 E C 2.297 178.887 176.600 -0.018 0.000 1.000 516 E CA 1.798 58.185 56.400 -0.022 0.000 0.804 516 E CB -0.193 29.499 29.700 -0.014 0.000 0.740 516 E HN 0.270 nan 8.360 nan 0.000 0.454 517 S N -1.269 114.420 115.700 -0.018 0.000 2.356 517 S HA -0.117 4.354 4.470 0.002 0.000 0.223 517 S C 1.935 176.532 174.600 -0.006 0.000 1.032 517 S CA 1.399 59.593 58.200 -0.010 0.000 1.005 517 S CB -0.324 62.871 63.200 -0.009 0.000 0.867 517 S HN 0.204 nan 8.310 nan 0.000 0.449 518 V N 2.125 122.025 119.914 -0.023 0.000 2.323 518 V HA -0.044 4.078 4.120 0.002 0.000 0.244 518 V C 2.403 178.479 176.094 -0.030 0.000 1.041 518 V CA 1.533 63.819 62.300 -0.023 0.000 1.025 518 V CB -0.703 31.086 31.823 -0.057 0.000 0.656 518 V HN 0.466 nan 8.190 nan 0.000 0.451 519 L N 1.038 122.212 121.223 -0.081 0.000 2.141 519 L HA -0.116 4.225 4.340 0.002 0.000 0.209 519 L C 2.531 179.445 176.870 0.072 0.000 1.094 519 L CA 1.818 56.600 54.840 -0.096 0.000 0.763 519 L CB -0.668 41.288 42.059 -0.170 0.000 0.908 519 L HN 0.572 nan 8.230 nan 0.000 0.437 520 S N -2.015 113.708 115.700 0.040 0.000 2.528 520 S HA -0.015 4.456 4.470 0.002 0.000 0.219 520 S C 1.132 175.748 174.600 0.027 0.000 0.985 520 S CA -0.173 58.051 58.200 0.040 0.000 0.914 520 S CB -0.045 63.160 63.200 0.009 0.000 0.776 520 S HN 0.256 nan 8.310 nan 0.000 0.526 521 S N 1.407 117.131 115.700 0.041 0.000 2.562 521 S HA 0.270 4.741 4.470 0.002 0.000 0.281 521 S C 0.537 175.175 174.600 0.063 0.000 1.333 521 S CA -0.447 57.779 58.200 0.043 0.000 1.052 521 S CB 0.321 63.573 63.200 0.087 0.000 0.884 521 S HN 0.334 nan 8.310 nan 0.000 0.506 522 K N 2.710 123.119 120.400 0.015 0.000 2.478 522 K HA 0.229 4.551 4.320 0.002 0.000 0.205 522 K C 0.927 177.649 176.600 0.203 0.000 1.033 522 K CA 0.532 56.869 56.287 0.082 0.000 1.091 522 K CB 0.224 32.691 32.500 -0.055 0.000 0.844 522 K HN 1.014 nan 8.250 nan 0.000 0.507 523 G N 2.387 111.271 108.800 0.140 0.000 2.246 523 G HA2 -0.300 3.662 3.960 0.002 0.000 0.273 523 G HA3 -0.300 3.662 3.960 0.002 0.000 0.273 523 G C 0.522 175.579 174.900 0.262 0.000 1.055 523 G CA 0.581 45.745 45.100 0.106 0.000 0.851 523 G HN 0.323 nan 8.290 nan 0.000 0.500 524 E N -0.070 120.214 120.200 0.140 0.000 2.110 524 E HA -0.068 4.284 4.350 0.002 0.000 0.193 524 E C 1.512 178.229 176.600 0.195 0.000 0.988 524 E CA 0.874 57.345 56.400 0.118 0.000 0.804 524 E CB 0.034 29.637 29.700 -0.161 0.000 0.745 524 E HN 0.499 nan 8.360 nan 0.000 0.458 525 N N 1.094 119.880 118.700 0.144 0.000 2.415 525 N HA -0.042 4.700 4.740 0.002 0.000 0.250 525 N C 0.469 176.087 175.510 0.180 0.000 1.127 525 N CA -0.013 53.120 53.050 0.137 0.000 0.945 525 N CB 0.777 39.325 38.487 0.101 0.000 1.196 525 N HN 0.023 nan 8.380 nan 0.000 0.499 526 L N 3.853 125.189 121.223 0.187 0.000 2.141 526 L HA -0.109 4.233 4.340 0.002 0.000 0.209 526 L C 2.246 179.231 176.870 0.192 0.000 1.094 526 L CA 1.663 56.634 54.840 0.218 0.000 0.763 526 L CB -0.744 41.433 42.059 0.197 0.000 0.908 526 L HN 0.713 nan 8.230 nan 0.000 0.437 527 S N -1.967 113.809 115.700 0.126 0.000 2.387 527 S HA -0.163 4.309 4.470 0.002 0.000 0.226 527 S C 1.938 176.591 174.600 0.087 0.000 1.026 527 S CA 0.858 59.105 58.200 0.079 0.000 0.972 527 S CB -0.546 62.647 63.200 -0.011 0.000 0.814 527 S HN 0.526 nan 8.310 nan 0.000 0.477 528 E N 0.570 120.832 120.200 0.105 0.000 2.107 528 E HA -0.143 4.208 4.350 0.002 0.000 0.191 528 E C 1.837 178.531 176.600 0.157 0.000 0.982 528 E CA 0.954 57.431 56.400 0.128 0.000 0.809 528 E CB -0.390 29.393 29.700 0.140 0.000 0.756 528 E HN 0.697 nan 8.360 nan 0.000 0.459 529 Y N 1.050 121.328 120.300 -0.036 0.000 2.145 529 Y HA -0.139 4.413 4.550 0.003 0.000 0.286 529 Y C 2.030 177.800 175.900 -0.218 0.000 1.145 529 Y CA 1.649 59.556 58.100 -0.322 0.000 1.148 529 Y CB -0.176 38.077 38.460 -0.345 0.000 0.981 529 Y HN -0.016 nan 8.280 nan 0.000 0.507 530 L N -0.494 120.712 121.223 -0.028 0.000 2.591 530 L HA 0.092 4.433 4.340 0.002 0.000 0.228 530 L C 0.883 177.781 176.870 0.047 0.000 1.133 530 L CA 0.597 55.413 54.840 -0.040 0.000 0.880 530 L CB -0.351 41.774 42.059 0.109 0.000 1.033 530 L HN 0.016 nan 8.230 nan 0.000 0.450 531 S N -0.106 115.637 115.700 0.073 0.000 3.614 531 S HA -0.258 4.213 4.470 0.002 0.000 0.360 531 S C -0.390 174.308 174.600 0.163 0.000 1.023 531 S CA 0.668 58.925 58.200 0.095 0.000 1.114 531 S CB -1.596 61.645 63.200 0.069 0.000 0.907 531 S HN 0.511 nan 8.310 nan 0.000 0.470 532 Y N 0.194 120.487 120.300 -0.012 0.000 2.315 532 Y HA 0.470 5.021 4.550 0.002 0.000 0.324 532 Y C 0.419 176.258 175.900 -0.101 0.000 1.062 532 Y CA -1.465 56.623 58.100 -0.020 0.000 1.159 532 Y CB 0.791 39.273 38.460 0.037 0.000 1.145 532 Y HN 0.034 nan 8.280 nan 0.000 0.442 533 K N 3.083 123.141 120.400 -0.570 0.000 2.209 533 K HA -0.133 4.189 4.320 0.002 0.000 0.204 533 K C -0.053 176.034 176.600 -0.855 0.000 1.048 533 K CA 1.815 57.658 56.287 -0.739 0.000 0.940 533 K CB 0.022 31.930 32.500 -0.986 0.000 0.729 533 K HN 0.727 nan 8.250 nan 0.000 0.451 534 Y N 0.082 119.921 120.300 -0.769 0.000 2.493 534 Y HA 0.353 4.904 4.550 0.002 0.000 0.275 534 Y C 0.407 176.067 175.900 -0.399 0.000 1.183 534 Y CA -0.501 57.250 58.100 -0.581 0.000 1.258 534 Y CB -0.163 37.972 38.460 -0.542 0.000 1.108 534 Y HN -0.035 nan 8.280 nan 0.000 0.521 535 A N 0.926 123.606 122.820 -0.232 0.000 2.566 535 A HA 0.336 4.658 4.320 0.002 0.000 0.245 535 A C 0.645 178.298 177.584 0.116 0.000 1.056 535 A CA 1.218 53.349 52.037 0.156 0.000 0.757 535 A CB -0.164 18.963 19.000 0.211 0.000 0.979 535 A HN 0.280 nan 8.150 nan 0.000 0.508 536 T N 1.130 115.774 114.554 0.149 0.000 2.886 536 T HA 0.423 4.775 4.350 0.002 0.000 0.330 536 T C 0.322 175.084 174.700 0.103 0.000 1.488 536 T CA -0.621 61.542 62.100 0.106 0.000 1.054 536 T CB 1.064 69.984 68.868 0.086 0.000 1.348 536 T HN 0.606 nan 8.240 nan 0.000 0.489 537 K N 1.086 121.531 120.400 0.075 0.000 2.367 537 K HA 0.232 4.553 4.320 0.002 0.000 0.194 537 K C 0.214 176.842 176.600 0.047 0.000 1.027 537 K CA 0.119 56.440 56.287 0.057 0.000 1.075 537 K CB 0.373 32.894 32.500 0.036 0.000 0.845 537 K HN 0.501 nan 8.250 nan 0.000 0.529 538 D N 0.467 120.897 120.400 0.049 0.000 3.368 538 D HA 0.090 4.732 4.640 0.002 0.000 0.189 538 D C -0.431 175.894 176.300 0.041 0.000 1.279 538 D CA -0.320 53.703 54.000 0.038 0.000 1.206 538 D CB 0.189 41.007 40.800 0.030 0.000 1.136 538 D HN -0.188 nan 8.370 nan 0.000 0.490 539 E N 0.417 120.635 120.200 0.031 0.000 2.360 539 E HA 0.458 4.809 4.350 0.002 0.000 0.269 539 E C 0.254 176.870 176.600 0.026 0.000 1.022 539 E CA -0.079 56.334 56.400 0.022 0.000 0.887 539 E CB 1.103 30.808 29.700 0.008 0.000 0.990 539 E HN 0.358 nan 8.360 nan 0.000 0.426 540 G N 2.193 111.006 108.800 0.023 0.000 2.606 540 G HA2 0.342 4.303 3.960 0.002 0.000 0.262 540 G HA3 0.342 4.303 3.960 0.002 0.000 0.262 540 G C -0.422 174.437 174.900 -0.068 0.000 1.394 540 G CA -0.800 44.310 45.100 0.017 0.000 1.044 540 G HN 0.400 nan 8.290 nan 0.000 0.553 541 R N 0.024 120.432 120.500 -0.154 0.000 2.784 541 R HA 0.154 4.496 4.340 0.002 0.000 0.266 541 R C 0.388 176.380 176.300 -0.514 0.000 1.044 541 R CA -0.092 55.799 56.100 -0.348 0.000 1.151 541 R CB 0.557 30.554 30.300 -0.505 0.000 1.037 541 R HN 0.646 nan 8.270 nan 0.000 0.478 542 E N 1.781 121.737 120.200 -0.405 0.000 2.414 542 E HA -0.049 4.302 4.350 0.002 0.000 0.263 542 E C -0.865 175.432 176.600 -0.505 0.000 1.000 542 E CA 0.169 56.373 56.400 -0.327 0.000 0.914 542 E CB 0.452 30.042 29.700 -0.184 0.000 0.948 542 E HN 0.401 nan 8.360 nan 0.000 0.444 543 H N 3.157 122.185 119.070 -0.068 0.000 2.894 543 H HA 0.118 4.675 4.556 0.002 0.000 0.367 543 H C 0.331 175.578 175.328 -0.136 0.000 1.144 543 H CA -0.647 55.350 56.048 -0.085 0.000 1.180 543 H CB 1.592 31.326 29.762 -0.048 0.000 1.758 543 H HN 0.640 nan 8.280 nan 0.000 0.541 544 R N 1.868 122.301 120.500 -0.112 0.000 2.096 544 R HA -0.083 4.259 4.340 0.002 0.000 0.235 544 R C -0.473 175.544 176.300 -0.471 0.000 1.127 544 R CA 1.571 57.441 56.100 -0.384 0.000 0.968 544 R CB 0.248 30.167 30.300 -0.636 0.000 0.861 544 R HN 0.383 nan 8.270 nan 0.000 0.440 545 Y N 0.892 121.217 120.300 0.042 0.000 2.747 545 Y HA 0.295 4.846 4.550 0.002 0.000 0.362 545 Y C -0.619 175.278 175.900 -0.005 0.000 1.026 545 Y CA -0.856 57.251 58.100 0.011 0.000 1.135 545 Y CB 0.983 39.435 38.460 -0.014 0.000 1.175 545 Y HN -0.160 nan 8.280 nan 0.000 0.643 546 T N 2.185 116.825 114.554 0.143 0.000 2.871 546 T HA 0.281 4.632 4.350 0.002 0.000 0.296 546 T C 0.830 175.574 174.700 0.074 0.000 0.998 546 T CA -0.105 62.067 62.100 0.119 0.000 1.162 546 T CB 0.365 69.313 68.868 0.133 0.000 0.947 546 T HN 0.678 nan 8.240 nan 0.000 0.536 547 A N 3.619 126.446 122.820 0.012 0.000 2.531 547 A HA 0.465 4.787 4.320 0.002 0.000 0.236 547 A C 0.715 178.319 177.584 0.032 0.000 1.062 547 A CA -0.168 51.868 52.037 -0.002 0.000 0.760 547 A CB 0.198 19.155 19.000 -0.071 0.000 0.995 547 A HN 0.742 nan 8.150 nan 0.000 0.501 548 S N -0.072 115.666 115.700 0.063 0.000 2.556 548 S HA 0.516 4.987 4.470 0.002 0.000 0.271 548 S C 0.557 175.249 174.600 0.154 0.000 1.135 548 S CA 0.235 58.491 58.200 0.094 0.000 0.858 548 S CB 1.919 65.184 63.200 0.109 0.000 1.114 548 S HN 0.776 nan 8.310 nan 0.000 0.468 549 T N 1.451 116.089 114.554 0.140 0.000 3.065 549 T HA 0.203 4.554 4.350 0.002 0.000 0.252 549 T C 0.472 175.340 174.700 0.281 0.000 1.099 549 T CA 0.242 62.463 62.100 0.201 0.000 1.063 549 T CB -0.274 68.663 68.868 0.115 0.000 0.948 549 T HN 0.611 nan 8.240 nan 0.000 0.506 550 E N 1.699 122.005 120.200 0.178 0.000 2.414 550 E HA -0.007 4.345 4.350 0.002 0.000 0.263 550 E C -0.065 176.548 176.600 0.021 0.000 1.000 550 E CA -0.016 56.440 56.400 0.093 0.000 0.914 550 E CB 0.203 29.932 29.700 0.049 0.000 0.948 550 E HN 0.203 nan 8.360 nan 0.000 0.444 551 N N 2.400 121.063 118.700 -0.061 0.000 2.818 551 N HA -0.204 4.537 4.740 0.002 0.000 0.250 551 N C -1.516 173.686 175.510 -0.513 0.000 1.108 551 N CA 0.919 53.817 53.050 -0.253 0.000 0.745 551 N CB -1.461 36.834 38.487 -0.321 0.000 1.104 551 N HN 0.343 nan 8.380 nan 0.000 0.557 552 F N -0.077 119.870 119.950 -0.005 0.000 2.646 552 F HA 0.392 4.920 4.527 0.002 0.000 0.364 552 F C 1.326 177.132 175.800 0.010 0.000 1.137 552 F CA -0.214 57.785 58.000 -0.002 0.000 1.085 552 F CB 0.932 39.927 39.000 -0.008 0.000 1.331 552 F HN -0.033 nan 8.300 nan 0.000 0.472 553 K N 1.746 122.222 120.400 0.127 0.000 2.103 553 K HA -0.211 4.110 4.320 0.002 0.000 0.207 553 K C 1.108 177.770 176.600 0.103 0.000 1.048 553 K CA 2.364 58.703 56.287 0.087 0.000 0.930 553 K CB -1.059 31.470 32.500 0.048 0.000 0.716 553 K HN 0.775 nan 8.250 nan 0.000 0.444 554 N N -0.277 118.498 118.700 0.125 0.000 2.336 554 N HA 0.146 4.888 4.740 0.002 0.000 0.189 554 N C -0.305 175.270 175.510 0.108 0.000 1.113 554 N CA -0.247 52.863 53.050 0.101 0.000 0.858 554 N CB 0.687 39.229 38.487 0.091 0.000 0.970 554 N HN 0.179 nan 8.380 nan 0.000 0.471 555 V N 2.293 122.284 119.914 0.129 0.000 2.655 555 V HA -0.023 4.098 4.120 0.002 0.000 0.300 555 V C 0.637 176.825 176.094 0.156 0.000 1.044 555 V CA -0.249 62.130 62.300 0.131 0.000 1.095 555 V CB 0.682 32.570 31.823 0.108 0.000 0.952 555 V HN 0.221 nan 8.190 nan 0.000 0.485 556 K N 3.925 124.450 120.400 0.209 0.000 2.440 556 K HA -0.010 4.311 4.320 0.002 0.000 0.270 556 K C 1.029 177.655 176.600 0.044 0.000 0.980 556 K CA -0.043 56.307 56.287 0.106 0.000 0.953 556 K CB 0.629 33.154 32.500 0.042 0.000 0.925 556 K HN 0.650 nan 8.250 nan 0.000 0.497 557 E N 1.970 122.158 120.200 -0.020 0.000 2.110 557 E HA -0.247 4.105 4.350 0.002 0.000 0.193 557 E C 1.606 178.157 176.600 -0.081 0.000 0.988 557 E CA 1.717 58.101 56.400 -0.027 0.000 0.804 557 E CB -0.129 29.553 29.700 -0.029 0.000 0.745 557 E HN 0.561 nan 8.360 nan 0.000 0.458 558 K N 0.117 120.392 120.400 -0.209 0.000 2.281 558 K HA -0.182 4.139 4.320 0.002 0.000 0.203 558 K C 1.002 177.439 176.600 -0.273 0.000 1.046 558 K CA 1.379 57.491 56.287 -0.291 0.000 0.938 558 K CB -0.300 31.934 32.500 -0.443 0.000 0.737 558 K HN 0.188 nan 8.250 nan 0.000 0.458 559 Y N 1.261 121.548 120.300 -0.022 0.000 2.482 559 Y HA 0.148 4.700 4.550 0.003 0.000 0.270 559 Y C 1.705 177.596 175.900 -0.016 0.000 1.152 559 Y CA 0.005 58.087 58.100 -0.032 0.000 1.292 559 Y CB 0.041 38.467 38.460 -0.057 0.000 1.070 559 Y HN 0.118 nan 8.280 nan 0.000 0.528 560 Q N -0.037 119.824 119.800 0.103 0.000 2.435 560 Q HA -0.070 4.271 4.340 0.002 0.000 0.207 560 Q C 0.971 177.008 176.000 0.063 0.000 0.956 560 Q CA 0.815 56.669 55.803 0.084 0.000 0.917 560 Q CB 0.144 28.919 28.738 0.062 0.000 0.997 560 Q HN 0.545 nan 8.270 nan 0.000 0.497 561 Q N -0.631 119.200 119.800 0.052 0.000 2.172 561 Q HA 0.252 4.594 4.340 0.002 0.000 0.217 561 Q C -0.536 175.492 176.000 0.047 0.000 0.832 561 Q CA -0.131 55.697 55.803 0.040 0.000 1.010 561 Q CB 0.784 29.535 28.738 0.023 0.000 1.133 561 Q HN 0.284 nan 8.270 nan 0.000 0.489 562 M N 0.609 120.248 119.600 0.066 0.000 2.537 562 M HA 0.526 5.007 4.480 0.002 0.000 0.324 562 M C -0.279 176.053 176.300 0.054 0.000 1.187 562 M CA -0.562 54.776 55.300 0.063 0.000 0.993 562 M CB 1.618 34.271 32.600 0.088 0.000 1.666 562 M HN -0.160 nan 8.290 nan 0.000 0.461 563 R N 0.417 120.947 120.500 0.050 0.000 2.836 563 R HA 0.801 5.143 4.340 0.002 0.000 0.269 563 R C 0.018 176.353 176.300 0.059 0.000 1.010 563 R CA -0.185 55.945 56.100 0.050 0.000 0.930 563 R CB 1.391 31.725 30.300 0.056 0.000 1.218 563 R HN 0.939 nan 8.270 nan 0.000 0.473 564 G N 1.625 110.463 108.800 0.064 0.000 2.552 564 G HA2 -0.339 3.622 3.960 0.002 0.000 0.265 564 G HA3 -0.339 3.622 3.960 0.002 0.000 0.265 564 G C 0.285 175.249 174.900 0.106 0.000 1.234 564 G CA 0.538 45.705 45.100 0.112 0.000 0.944 564 G HN 0.568 nan 8.290 nan 0.000 0.568 565 D N 0.470 120.980 120.400 0.182 0.000 2.182 565 D HA 0.027 4.668 4.640 0.002 0.000 0.201 565 D C 2.737 179.154 176.300 0.195 0.000 0.986 565 D CA 2.316 56.455 54.000 0.231 0.000 0.847 565 D CB -0.730 40.214 40.800 0.241 0.000 0.942 565 D HN 0.879 nan 8.370 nan 0.000 0.467 566 A N 0.658 123.556 122.820 0.129 0.000 1.933 566 A HA -0.129 4.193 4.320 0.002 0.000 0.218 566 A C 2.111 179.735 177.584 0.066 0.000 1.175 566 A CA 0.910 53.008 52.037 0.101 0.000 0.628 566 A CB -0.609 18.437 19.000 0.077 0.000 0.814 566 A HN 0.243 nan 8.150 nan 0.000 0.444 567 L N 0.035 121.279 121.223 0.035 0.000 2.017 567 L HA -0.137 4.204 4.340 0.002 0.000 0.208 567 L C 2.153 178.948 176.870 -0.126 0.000 1.073 567 L CA 2.264 57.086 54.840 -0.031 0.000 0.745 567 L CB -0.596 41.431 42.059 -0.054 0.000 0.894 567 L HN 0.332 nan 8.230 nan 0.000 0.432 568 K N -1.291 119.042 120.400 -0.112 0.000 2.097 568 K HA -0.100 4.222 4.320 0.002 0.000 0.205 568 K C 1.889 178.352 176.600 -0.229 0.000 1.050 568 K CA 1.635 57.783 56.287 -0.232 0.000 0.938 568 K CB -0.390 31.985 32.500 -0.209 0.000 0.718 568 K HN 0.406 nan 8.250 nan 0.000 0.442 569 T N 1.327 115.870 114.554 -0.018 0.000 2.684 569 T HA -0.185 4.166 4.350 0.002 0.000 0.267 569 T C 1.808 176.510 174.700 0.004 0.000 1.036 569 T CA 1.709 63.845 62.100 0.060 0.000 1.148 569 T CB -0.170 68.810 68.868 0.187 0.000 0.863 569 T HN 0.281 nan 8.240 nan 0.000 0.436 570 E N 0.772 120.981 120.200 0.015 0.000 2.077 570 E HA -0.061 4.291 4.350 0.002 0.000 0.193 570 E C 2.007 178.606 176.600 -0.002 0.000 0.989 570 E CA 0.977 57.419 56.400 0.070 0.000 0.800 570 E CB -0.456 29.346 29.700 0.170 0.000 0.746 570 E HN 0.519 nan 8.360 nan 0.000 0.452 571 I N 0.086 120.491 120.570 -0.275 0.000 2.163 571 I HA -0.288 3.883 4.170 0.002 0.000 0.243 571 I C 2.281 178.029 176.117 -0.615 0.000 1.085 571 I CA 0.951 61.866 61.300 -0.641 0.000 1.347 571 I CB -0.238 37.193 38.000 -0.948 0.000 1.044 571 I HN 0.164 nan 8.210 nan 0.000 0.408 572 L N 0.237 121.218 121.223 -0.403 0.000 2.083 572 L HA -0.220 4.121 4.340 0.002 0.000 0.209 572 L C 2.832 179.704 176.870 0.003 0.000 1.083 572 L CA 1.280 56.002 54.840 -0.197 0.000 0.752 572 L CB -0.680 41.266 42.059 -0.187 0.000 0.899 572 L HN 0.269 nan 8.230 nan 0.000 0.433 573 A N 0.093 122.929 122.820 0.028 0.000 1.865 573 A HA -0.256 4.065 4.320 0.002 0.000 0.217 573 A C 1.933 179.609 177.584 0.154 0.000 1.191 573 A CA 2.155 54.267 52.037 0.124 0.000 0.623 573 A CB -0.612 18.474 19.000 0.144 0.000 0.826 573 A HN 0.375 nan 8.150 nan 0.000 0.444 574 D N -0.854 119.634 120.400 0.145 0.000 2.144 574 D HA -0.098 4.543 4.640 0.002 0.000 0.199 574 D C 1.641 178.154 176.300 0.354 0.000 0.984 574 D CA 0.866 54.997 54.000 0.218 0.000 0.834 574 D CB -0.407 40.541 40.800 0.248 0.000 0.955 574 D HN 0.386 nan 8.370 nan 0.000 0.465 575 F N 1.484 121.494 119.950 0.101 0.000 2.134 575 F HA -0.080 4.448 4.527 0.002 0.000 0.299 575 F C 2.347 178.225 175.800 0.129 0.000 1.097 575 F CA 0.581 58.664 58.000 0.138 0.000 1.264 575 F CB -0.801 38.315 39.000 0.194 0.000 1.001 575 F HN -0.057 nan 8.300 nan 0.000 0.479 576 K N 0.283 120.853 120.400 0.285 0.000 2.063 576 K HA -0.205 4.116 4.320 0.002 0.000 0.208 576 K C 1.689 178.354 176.600 0.108 0.000 1.048 576 K CA 1.914 58.276 56.287 0.125 0.000 0.928 576 K CB -0.149 32.362 32.500 0.018 0.000 0.713 576 K HN 0.069 nan 8.250 nan 0.000 0.442 577 D N 0.398 120.883 120.400 0.143 0.000 2.117 577 D HA -0.163 4.479 4.640 0.002 0.000 0.197 577 D C 1.810 178.169 176.300 0.098 0.000 0.987 577 D CA 1.213 55.286 54.000 0.122 0.000 0.829 577 D CB -0.061 40.818 40.800 0.132 0.000 0.961 577 D HN 0.129 nan 8.370 nan 0.000 0.460 578 K N 0.546 121.016 120.400 0.118 0.000 2.057 578 K HA 0.001 4.323 4.320 0.002 0.000 0.206 578 K C 2.099 178.722 176.600 0.039 0.000 1.050 578 K CA 0.628 56.960 56.287 0.074 0.000 0.935 578 K CB -0.354 32.192 32.500 0.076 0.000 0.715 578 K HN 0.074 nan 8.250 nan 0.000 0.439 579 L N 0.203 121.454 121.223 0.046 0.000 2.131 579 L HA -0.130 4.211 4.340 0.002 0.000 0.210 579 L C 2.300 179.170 176.870 -0.000 0.000 1.092 579 L CA 1.156 55.997 54.840 0.001 0.000 0.759 579 L CB -0.527 41.518 42.059 -0.023 0.000 0.903 579 L HN 0.281 nan 8.230 nan 0.000 0.435 580 A N -0.398 122.435 122.820 0.021 0.000 2.172 580 A HA -0.162 4.159 4.320 0.002 0.000 0.216 580 A C 2.023 179.616 177.584 0.016 0.000 1.154 580 A CA 1.091 53.141 52.037 0.022 0.000 0.701 580 A CB -0.348 18.678 19.000 0.044 0.000 0.789 580 A HN 0.475 nan 8.150 nan 0.000 0.465 581 E N 0.221 120.429 120.200 0.014 0.000 2.427 581 E HA 0.161 4.513 4.350 0.002 0.000 0.196 581 E C 0.891 177.490 176.600 -0.002 0.000 1.028 581 E CA 0.098 56.502 56.400 0.007 0.000 0.864 581 E CB -0.165 29.540 29.700 0.008 0.000 0.813 581 E HN 0.625 nan 8.360 nan 0.000 0.514 582 A N 1.207 124.022 122.820 -0.008 0.000 2.498 582 A HA 0.078 4.399 4.320 0.002 0.000 0.239 582 A C 1.238 178.816 177.584 -0.009 0.000 1.068 582 A CA 0.542 52.571 52.037 -0.014 0.000 0.766 582 A CB 0.200 19.184 19.000 -0.026 0.000 1.003 582 A HN 0.242 nan 8.150 nan 0.000 0.497 583 T N -1.609 112.940 114.554 -0.009 0.000 2.987 583 T HA 0.292 4.643 4.350 0.002 0.000 0.248 583 T C 0.142 174.839 174.700 -0.005 0.000 0.997 583 T CA 0.682 62.780 62.100 -0.004 0.000 1.013 583 T CB -0.144 68.723 68.868 -0.001 0.000 1.077 583 T HN 0.790 nan 8.240 nan 0.000 0.483 584 D N -0.100 120.295 120.400 -0.010 0.000 2.652 584 D HA 0.395 5.037 4.640 0.002 0.000 0.285 584 D C 0.831 177.120 176.300 -0.018 0.000 1.173 584 D CA -0.773 53.220 54.000 -0.012 0.000 0.981 584 D CB 0.924 41.719 40.800 -0.009 0.000 1.440 584 D HN -0.111 nan 8.370 nan 0.000 0.485 585 E N -0.344 119.845 120.200 -0.019 0.000 2.097 585 E HA -0.276 4.075 4.350 0.002 0.000 0.196 585 E C 1.688 178.274 176.600 -0.024 0.000 1.000 585 E CA 1.959 58.345 56.400 -0.023 0.000 0.804 585 E CB -0.060 29.627 29.700 -0.021 0.000 0.740 585 E HN 0.540 nan 8.360 nan 0.000 0.454 586 Q N -0.435 119.353 119.800 -0.020 0.000 2.079 586 Q HA -0.142 4.199 4.340 0.002 0.000 0.200 586 Q C 2.258 178.245 176.000 -0.023 0.000 0.974 586 Q CA 1.632 57.423 55.803 -0.020 0.000 0.840 586 Q CB -0.281 28.447 28.738 -0.015 0.000 0.898 586 Q HN 0.278 nan 8.270 nan 0.000 0.430 587 S N 0.302 115.990 115.700 -0.021 0.000 2.382 587 S HA -0.142 4.330 4.470 0.002 0.000 0.228 587 S C 1.827 176.409 174.600 -0.030 0.000 1.027 587 S CA 1.109 59.296 58.200 -0.022 0.000 0.991 587 S CB -0.236 62.953 63.200 -0.017 0.000 0.823 587 S HN 0.439 nan 8.310 nan 0.000 0.469 588 L N 1.469 122.672 121.223 -0.034 0.000 2.072 588 L HA 0.117 4.458 4.340 0.002 0.000 0.205 588 L C 2.077 178.916 176.870 -0.052 0.000 1.079 588 L CA 1.835 56.648 54.840 -0.046 0.000 0.752 588 L CB -0.620 41.408 42.059 -0.051 0.000 0.906 588 L HN 0.112 nan 8.230 nan 0.000 0.436 589 K N -0.846 119.527 120.400 -0.045 0.000 2.057 589 K HA -0.200 4.121 4.320 0.002 0.000 0.207 589 K C 2.167 178.739 176.600 -0.046 0.000 1.049 589 K CA 1.819 58.079 56.287 -0.045 0.000 0.931 589 K CB -0.128 32.351 32.500 -0.036 0.000 0.714 589 K HN 0.467 nan 8.250 nan 0.000 0.440 590 Q N 0.501 120.276 119.800 -0.041 0.000 2.061 590 Q HA -0.147 4.195 4.340 0.002 0.000 0.204 590 Q C 2.091 178.060 176.000 -0.052 0.000 0.984 590 Q CA 1.533 57.312 55.803 -0.042 0.000 0.846 590 Q CB -0.090 28.629 28.738 -0.032 0.000 0.902 590 Q HN 0.290 nan 8.270 nan 0.000 0.421 591 I N -0.408 120.131 120.570 -0.052 0.000 2.226 591 I HA -0.260 3.912 4.170 0.002 0.000 0.245 591 I C 2.110 178.177 176.117 -0.083 0.000 1.100 591 I CA 0.736 61.998 61.300 -0.063 0.000 1.374 591 I CB -0.210 37.760 38.000 -0.051 0.000 1.057 591 I HN 0.048 nan 8.210 nan 0.000 0.413 592 V N 0.998 120.872 119.914 -0.066 0.000 2.392 592 V HA -0.317 3.804 4.120 0.002 0.000 0.249 592 V C 2.665 178.702 176.094 -0.096 0.000 1.059 592 V CA 2.055 64.331 62.300 -0.039 0.000 1.051 592 V CB -1.055 30.742 31.823 -0.043 0.000 0.658 592 V HN 0.515 nan 8.190 nan 0.000 0.455 593 A N -0.620 122.142 122.820 -0.096 0.000 1.930 593 A HA -0.203 4.118 4.320 0.002 0.000 0.217 593 A C 2.176 179.681 177.584 -0.131 0.000 1.175 593 A CA 1.698 53.669 52.037 -0.110 0.000 0.627 593 A CB -0.394 18.561 19.000 -0.075 0.000 0.815 593 A HN 0.590 nan 8.150 nan 0.000 0.443 594 E N -0.096 120.034 120.200 -0.118 0.000 2.031 594 E HA -0.132 4.219 4.350 0.002 0.000 0.193 594 E C 1.962 178.456 176.600 -0.177 0.000 0.994 594 E CA 1.285 57.616 56.400 -0.115 0.000 0.800 594 E CB -0.262 29.386 29.700 -0.088 0.000 0.752 594 E HN 0.614 nan 8.360 nan 0.000 0.447 595 L N 0.733 121.790 121.223 -0.278 0.000 2.046 595 L HA -0.204 4.138 4.340 0.002 0.000 0.208 595 L C 2.267 178.845 176.870 -0.487 0.000 1.077 595 L CA 1.277 55.807 54.840 -0.517 0.000 0.747 595 L CB -0.354 41.164 42.059 -0.900 0.000 0.896 595 L HN 0.024 nan 8.230 nan 0.000 0.432 596 K N -0.102 119.969 120.400 -0.548 0.000 2.362 596 K HA -0.101 4.221 4.320 0.002 0.000 0.200 596 K C 2.140 178.531 176.600 -0.348 0.000 1.046 596 K CA 1.364 57.166 56.287 -0.808 0.000 0.952 596 K CB -0.096 31.948 32.500 -0.760 0.000 0.753 596 K HN 0.370 nan 8.250 nan 0.000 0.466 597 S N 0.323 115.910 115.700 -0.188 0.000 2.558 597 S HA 0.048 4.519 4.470 0.002 0.000 0.217 597 S C 0.515 175.111 174.600 -0.006 0.000 0.975 597 S CA -0.057 58.101 58.200 -0.070 0.000 0.912 597 S CB 0.113 63.278 63.200 -0.058 0.000 0.776 597 S HN 0.056 nan 8.310 nan 0.000 0.526 598 K N 1.255 121.658 120.400 0.005 0.000 2.118 598 K HA 0.254 4.575 4.320 0.002 0.000 0.264 598 K C 0.112 176.757 176.600 0.075 0.000 1.000 598 K CA -0.344 55.978 56.287 0.058 0.000 0.929 598 K CB 0.595 33.151 32.500 0.094 0.000 1.021 598 K HN -0.056 nan 8.250 nan 0.000 0.463 599 D N 1.982 122.409 120.400 0.045 0.000 2.144 599 D HA -0.146 4.496 4.640 0.002 0.000 0.199 599 D C 1.254 177.384 176.300 -0.283 0.000 0.984 599 D CA 1.432 55.404 54.000 -0.045 0.000 0.834 599 D CB 0.195 41.022 40.800 0.044 0.000 0.955 599 D HN 0.492 nan 8.370 nan 0.000 0.465 600 E N -0.268 119.819 120.200 -0.188 0.000 2.097 600 E HA -0.214 4.138 4.350 0.002 0.000 0.196 600 E C 1.867 178.310 176.600 -0.261 0.000 1.000 600 E CA 0.759 56.963 56.400 -0.326 0.000 0.804 600 E CB -0.421 29.117 29.700 -0.269 0.000 0.740 600 E HN 0.434 nan 8.360 nan 0.000 0.454 601 Y N 1.019 121.266 120.300 -0.088 0.000 2.224 601 Y HA -0.148 4.403 4.550 0.002 0.000 0.289 601 Y C 1.920 177.712 175.900 -0.180 0.000 1.146 601 Y CA 1.546 59.588 58.100 -0.095 0.000 1.182 601 Y CB 0.097 38.504 38.460 -0.089 0.000 0.983 601 Y HN -0.121 nan 8.280 nan 0.000 0.524 602 R N -0.263 120.141 120.500 -0.160 0.000 2.115 602 R HA -0.103 4.238 4.340 0.002 0.000 0.230 602 R C 2.194 178.293 176.300 -0.335 0.000 1.111 602 R CA 1.608 57.602 56.100 -0.177 0.000 0.976 602 R CB -0.343 29.991 30.300 0.056 0.000 0.870 602 R HN 0.404 nan 8.270 nan 0.000 0.445 603 I N 0.830 121.063 120.570 -0.563 0.000 2.179 603 I HA -0.304 3.867 4.170 0.002 0.000 0.242 603 I C 2.201 178.083 176.117 -0.391 0.000 1.088 603 I CA 1.311 62.295 61.300 -0.526 0.000 1.357 603 I CB -0.255 37.366 38.000 -0.632 0.000 1.051 603 I HN 0.151 nan 8.210 nan 0.000 0.409 604 L N 0.530 121.471 121.223 -0.472 0.000 2.013 604 L HA -0.244 4.097 4.340 0.002 0.000 0.212 604 L C 2.686 179.320 176.870 -0.394 0.000 1.073 604 L CA 1.655 56.223 54.840 -0.454 0.000 0.753 604 L CB -0.796 40.929 42.059 -0.557 0.000 0.890 604 L HN 0.278 nan 8.230 nan 0.000 0.432 605 A N -0.428 122.104 122.820 -0.481 0.000 2.167 605 A HA -0.105 4.216 4.320 0.002 0.000 0.214 605 A C 1.248 178.727 177.584 -0.174 0.000 1.151 605 A CA 0.292 52.128 52.037 -0.335 0.000 0.735 605 A CB -0.254 18.529 19.000 -0.362 0.000 0.802 605 A HN 0.219 nan 8.150 nan 0.000 0.467 606 K N 0.791 121.098 120.400 -0.155 0.000 2.276 606 K HA 0.420 4.741 4.320 0.002 0.000 0.285 606 K C 0.612 177.158 176.600 -0.090 0.000 1.062 606 K CA 0.119 56.355 56.287 -0.085 0.000 0.918 606 K CB 0.539 33.024 32.500 -0.025 0.000 1.055 606 K HN 0.185 nan 8.250 nan 0.000 0.477 607 G N 2.654 111.415 108.800 -0.066 0.000 2.554 607 G HA2 -0.021 3.940 3.960 0.002 0.000 0.238 607 G HA3 -0.021 3.940 3.960 0.002 0.000 0.238 607 G C -0.063 174.812 174.900 -0.042 0.000 1.259 607 G CA -0.334 44.734 45.100 -0.054 0.000 0.843 607 G HN 0.841 nan 8.290 nan 0.000 0.582 608 Q N 0.041 119.784 119.800 -0.096 0.000 2.247 608 Q HA 0.253 4.594 4.340 0.002 0.000 0.211 608 Q C 0.917 176.950 176.000 0.056 0.000 0.861 608 Q CA 0.130 55.854 55.803 -0.132 0.000 0.949 608 Q CB 1.196 29.509 28.738 -0.709 0.000 1.115 608 Q HN 0.575 nan 8.270 nan 0.000 0.507 609 G N -0.241 108.639 108.800 0.133 0.000 2.619 609 G HA2 0.347 4.309 3.960 0.002 0.000 0.296 609 G HA3 0.347 4.309 3.960 0.002 0.000 0.296 609 G C -0.341 174.699 174.900 0.232 0.000 1.334 609 G CA -0.579 44.604 45.100 0.137 0.000 0.934 609 G HN 0.039 nan 8.290 nan 0.000 0.476 610 L N 0.712 122.062 121.223 0.212 0.000 2.044 610 L HA 0.096 4.437 4.340 0.002 0.000 0.205 610 L C 2.768 179.708 176.870 0.117 0.000 1.075 610 L CA 2.677 57.668 54.840 0.252 0.000 0.747 610 L CB -0.823 41.366 42.059 0.215 0.000 0.903 610 L HN 0.567 nan 8.230 nan 0.000 0.435 611 T N -0.708 113.889 114.554 0.072 0.000 2.720 611 T HA -0.191 4.160 4.350 0.002 0.000 0.268 611 T C 1.722 176.449 174.700 0.044 0.000 1.037 611 T CA 2.051 64.179 62.100 0.046 0.000 1.144 611 T CB -0.492 68.395 68.868 0.031 0.000 0.864 611 T HN 0.450 nan 8.240 nan 0.000 0.444 612 T N 2.168 116.751 114.554 0.048 0.000 2.684 612 T HA -0.139 4.213 4.350 0.002 0.000 0.267 612 T C 2.143 176.862 174.700 0.032 0.000 1.036 612 T CA 1.256 63.378 62.100 0.036 0.000 1.148 612 T CB -0.345 68.540 68.868 0.028 0.000 0.863 612 T HN 0.479 nan 8.240 nan 0.000 0.436 613 Q N 0.234 120.058 119.800 0.041 0.000 2.170 613 Q HA 0.029 4.370 4.340 0.002 0.000 0.203 613 Q C 2.236 178.245 176.000 0.014 0.000 0.976 613 Q CA 0.972 56.786 55.803 0.018 0.000 0.858 613 Q CB -0.318 28.423 28.738 0.005 0.000 0.907 613 Q HN 0.476 nan 8.270 nan 0.000 0.433 614 L N 0.025 121.263 121.223 0.025 0.000 2.395 614 L HA -0.094 4.247 4.340 0.002 0.000 0.218 614 L C 1.932 178.813 176.870 0.018 0.000 1.130 614 L CA 0.348 55.200 54.840 0.020 0.000 0.826 614 L CB -0.053 42.021 42.059 0.026 0.000 0.941 614 L HN 0.259 nan 8.230 nan 0.000 0.451 615 L N -0.386 120.849 121.223 0.021 0.000 2.179 615 L HA 0.037 4.379 4.340 0.002 0.000 0.208 615 L C 1.463 178.344 176.870 0.019 0.000 1.096 615 L CA 0.823 55.675 54.840 0.020 0.000 0.779 615 L CB -0.476 41.597 42.059 0.024 0.000 0.922 615 L HN 0.469 nan 8.230 nan 0.000 0.443 616 G N 0.677 109.487 108.800 0.017 0.000 2.182 616 G HA2 -0.251 3.710 3.960 0.002 0.000 0.248 616 G HA3 -0.251 3.710 3.960 0.002 0.000 0.248 616 G C -0.102 174.810 174.900 0.021 0.000 1.042 616 G CA -0.083 45.027 45.100 0.016 0.000 0.775 616 G HN 0.202 nan 8.290 nan 0.000 0.501 617 L N -0.817 120.420 121.223 0.023 0.000 2.334 617 L HA 0.543 4.884 4.340 0.002 0.000 0.270 617 L C 1.015 177.904 176.870 0.031 0.000 1.018 617 L CA -1.257 53.601 54.840 0.030 0.000 0.811 617 L CB 1.161 43.242 42.059 0.035 0.000 1.271 617 L HN 0.014 nan 8.230 nan 0.000 0.443 618 K N 0.699 121.123 120.400 0.041 0.000 2.527 618 K HA 0.066 4.387 4.320 0.002 0.000 0.278 618 K C 0.190 176.815 176.600 0.042 0.000 0.981 618 K CA -0.012 56.301 56.287 0.043 0.000 1.009 618 K CB 0.319 32.858 32.500 0.065 0.000 0.895 618 K HN 0.687 nan 8.250 nan 0.000 0.493 619 T N -0.555 114.010 114.554 0.019 0.000 2.802 619 T HA 0.002 4.353 4.350 0.002 0.000 0.305 619 T C 1.231 175.988 174.700 0.095 0.000 1.053 619 T CA -0.583 61.535 62.100 0.030 0.000 1.058 619 T CB 1.132 69.982 68.868 -0.030 0.000 0.988 619 T HN 0.416 nan 8.240 nan 0.000 0.539 620 S N 1.080 116.888 115.700 0.180 0.000 2.368 620 S HA -0.140 4.331 4.470 0.002 0.000 0.225 620 S C 2.463 177.235 174.600 0.286 0.000 1.030 620 S CA 1.417 59.804 58.200 0.311 0.000 0.999 620 S CB -0.727 62.801 63.200 0.546 0.000 0.844 620 S HN 0.955 nan 8.310 nan 0.000 0.459 621 S N 1.310 117.101 115.700 0.150 0.000 2.402 621 S HA -0.035 4.437 4.470 0.002 0.000 0.229 621 S C 1.850 176.413 174.600 -0.061 0.000 1.021 621 S CA 0.993 59.079 58.200 -0.190 0.000 0.974 621 S CB -0.692 62.245 63.200 -0.437 0.000 0.800 621 S HN 0.291 nan 8.310 nan 0.000 0.484 622 V N 1.949 121.851 119.914 -0.020 0.000 2.358 622 V HA -0.121 4.001 4.120 0.002 0.000 0.246 622 V C 2.861 179.070 176.094 0.191 0.000 1.047 622 V CA 1.971 64.314 62.300 0.071 0.000 1.035 622 V CB -1.096 30.729 31.823 0.004 0.000 0.658 622 V HN 0.534 nan 8.190 nan 0.000 0.452 623 S N 0.090 115.874 115.700 0.140 0.000 2.370 623 S HA -0.200 4.272 4.470 0.002 0.000 0.226 623 S C 2.259 176.940 174.600 0.134 0.000 1.033 623 S CA 1.805 60.085 58.200 0.134 0.000 1.011 623 S CB -0.294 62.979 63.200 0.122 0.000 0.852 623 S HN 0.630 nan 8.310 nan 0.000 0.457 624 S N 1.131 116.919 115.700 0.147 0.000 2.359 624 S HA -0.101 4.370 4.470 0.002 0.000 0.224 624 S C 1.539 176.223 174.600 0.139 0.000 1.035 624 S CA 1.259 59.536 58.200 0.128 0.000 1.018 624 S CB -0.508 62.762 63.200 0.117 0.000 0.876 624 S HN 0.578 nan 8.310 nan 0.000 0.448 625 F N 2.444 122.420 119.950 0.044 0.000 2.126 625 F HA -0.144 4.384 4.527 0.002 0.000 0.299 625 F C 2.132 177.978 175.800 0.078 0.000 1.096 625 F CA 1.600 59.658 58.000 0.098 0.000 1.255 625 F CB -0.411 38.711 39.000 0.202 0.000 0.997 625 F HN 0.211 nan 8.300 nan 0.000 0.479 626 E N -0.083 120.153 120.200 0.059 0.000 2.150 626 E HA -0.193 4.158 4.350 0.002 0.000 0.193 626 E C 2.176 178.712 176.600 -0.107 0.000 0.985 626 E CA 1.022 57.376 56.400 -0.076 0.000 0.814 626 E CB -0.134 29.599 29.700 0.054 0.000 0.752 626 E HN 0.445 nan 8.360 nan 0.000 0.466 627 K N 0.303 120.676 120.400 -0.045 0.000 2.057 627 K HA -0.068 4.253 4.320 0.002 0.000 0.206 627 K C 2.138 178.687 176.600 -0.085 0.000 1.050 627 K CA 1.095 57.355 56.287 -0.045 0.000 0.935 627 K CB -0.055 32.443 32.500 -0.002 0.000 0.715 627 K HN 0.136 nan 8.250 nan 0.000 0.439 628 M N 0.440 119.974 119.600 -0.110 0.000 2.159 628 M HA -0.169 4.312 4.480 0.002 0.000 0.263 628 M C 2.147 178.327 176.300 -0.199 0.000 1.063 628 M CA 1.231 56.451 55.300 -0.134 0.000 1.110 628 M CB -0.227 32.305 32.600 -0.114 0.000 1.374 628 M HN -0.071 nan 8.290 nan 0.000 0.411 629 V N -0.027 119.694 119.914 -0.322 0.000 2.307 629 V HA -0.211 3.910 4.120 0.002 0.000 0.245 629 V C 2.388 178.380 176.094 -0.170 0.000 1.045 629 V CA 1.654 63.770 62.300 -0.307 0.000 1.024 629 V CB -0.656 30.910 31.823 -0.428 0.000 0.651 629 V HN 0.391 nan 8.190 nan 0.000 0.449 630 E N 0.025 120.143 120.200 -0.137 0.000 2.077 630 E HA -0.240 4.111 4.350 0.002 0.000 0.193 630 E C 2.229 178.784 176.600 -0.075 0.000 0.989 630 E CA 1.440 57.787 56.400 -0.088 0.000 0.800 630 E CB -0.250 29.410 29.700 -0.067 0.000 0.746 630 E HN 0.774 nan 8.360 nan 0.000 0.452 631 E N 0.217 120.370 120.200 -0.078 0.000 2.085 631 E HA -0.159 4.193 4.350 0.002 0.000 0.194 631 E C 1.716 178.280 176.600 -0.060 0.000 0.994 631 E CA 1.669 58.030 56.400 -0.066 0.000 0.801 631 E CB 0.068 29.732 29.700 -0.060 0.000 0.743 631 E HN 0.089 nan 8.360 nan 0.000 0.453 632 T N 0.592 115.104 114.554 -0.071 0.000 2.821 632 T HA -0.126 4.225 4.350 0.002 0.000 0.267 632 T C 1.837 176.507 174.700 -0.050 0.000 1.046 632 T CA 1.268 63.334 62.100 -0.056 0.000 1.139 632 T CB -0.236 68.592 68.868 -0.067 0.000 0.871 632 T HN 0.203 nan 8.240 nan 0.000 0.454 633 R N 0.999 121.463 120.500 -0.060 0.000 2.073 633 R HA -0.120 4.222 4.340 0.002 0.000 0.234 633 R C 2.245 178.522 176.300 -0.038 0.000 1.134 633 R CA 1.393 57.463 56.100 -0.049 0.000 0.952 633 R CB -0.056 30.210 30.300 -0.056 0.000 0.850 633 R HN 0.201 nan 8.270 nan 0.000 0.433 634 E N 0.457 120.633 120.200 -0.040 0.000 2.085 634 E HA -0.112 4.239 4.350 0.002 0.000 0.194 634 E C 1.836 178.420 176.600 -0.026 0.000 0.994 634 E CA 1.325 57.705 56.400 -0.034 0.000 0.801 634 E CB -0.316 29.360 29.700 -0.040 0.000 0.743 634 E HN 0.220 nan 8.360 nan 0.000 0.453 635 S N 0.300 115.984 115.700 -0.026 0.000 2.660 635 S HA 0.080 4.551 4.470 0.002 0.000 0.228 635 S C 1.704 176.302 174.600 -0.004 0.000 0.966 635 S CA 0.126 58.318 58.200 -0.014 0.000 0.940 635 S CB -0.086 63.108 63.200 -0.010 0.000 0.773 635 S HN 0.188 nan 8.310 nan 0.000 0.535 636 I N 0.247 120.812 120.570 -0.008 0.000 2.899 636 I HA 0.033 4.204 4.170 0.002 0.000 0.257 636 I C 0.777 176.894 176.117 0.000 0.000 1.115 636 I CA 0.183 61.481 61.300 -0.003 0.000 1.451 636 I CB 0.039 38.032 38.000 -0.011 0.000 1.251 636 I HN 0.080 nan 8.210 nan 0.000 0.456 637 K N 0.000 120.397 120.400 -0.005 0.000 2.780 637 K HA 0.000 4.321 4.320 0.002 0.000 0.191 637 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 637 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 637 K HN 0.000 nan 8.250 nan 0.000 0.543