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 3l7l_1_D DATA FIRST_RESID 313 DATA SEQUENCE AFKVNQFRKT LRHVKNIVLR RKNKERSLYD LTDKEDNVKP KTIVFESFGG DATA SEQUENCE KNYSDSPKYI YEYMQKYYPN YRYIWSFKNP DKNVVPGSAE KVKRNSAEYY DATA SEQUENCE QAYSEASHWV SNARTPLYLN KKENQTYIQT WNGTPLKRLA NDMKVVRMPG DATA SEQUENCE TTTPKYKRNF NRETSRWDYL ISPNRYSTEI FRSAFWMDEE RILEIGYPRN DATA SEQUENCE DVLVNRANDQ EYLDEIRTHL NLPSDKKVIM YAPTWRDXXX XXXXXXXXEL DATA SEQUENCE KIDLDNLYKE LGDDYVILLR MHYLISNALD LSGYENFAID VSNYNDVSEL DATA SEQUENCE FLISDCLITD YSSVMFDYGI LKRPQFFFAY DIDKYDKGLR GFYMNYMEDL DATA SEQUENCE PGPIYTEPYG LAKELKNLDK VQQQYQEKID AFYDRFCSVD NGKASQYIGD DATA SEQUENCE LIHKDIKEQL EH 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 313 A HA 0.000 nan 4.320 nan 0.000 0.244 313 A C 0.000 177.631 177.584 0.079 0.000 1.274 313 A CA 0.000 52.069 52.037 0.053 0.000 0.836 313 A CB 0.000 19.012 19.000 0.019 0.000 0.831 314 F N 2.096 122.028 119.950 -0.029 0.000 2.423 314 F HA 0.356 4.883 4.527 -0.000 0.000 0.356 314 F C 0.791 176.580 175.800 -0.019 0.000 1.170 314 F CA -0.048 57.930 58.000 -0.036 0.000 1.163 314 F CB 0.366 39.323 39.000 -0.071 0.000 1.318 314 F HN 0.270 nan 8.300 nan 0.000 0.569 315 K N 5.382 125.609 120.400 -0.289 0.000 2.319 315 K HA -0.025 4.295 4.320 -0.000 0.000 0.277 315 K C 1.020 177.531 176.600 -0.147 0.000 1.111 315 K CA 0.011 56.192 56.287 -0.175 0.000 1.093 315 K CB 0.664 33.064 32.500 -0.168 0.000 0.910 315 K HN 0.695 nan 8.250 nan 0.000 0.452 316 V N 3.779 123.766 119.914 0.123 0.000 2.788 316 V HA -0.139 3.981 4.120 -0.000 0.000 0.251 316 V C 1.504 177.730 176.094 0.220 0.000 1.068 316 V CA 1.361 63.839 62.300 0.296 0.000 1.090 316 V CB -0.194 31.813 31.823 0.307 0.000 0.710 316 V HN 0.750 nan 8.190 nan 0.000 0.467 317 N N 0.093 118.860 118.700 0.111 0.000 2.188 317 N HA -0.234 4.505 4.740 -0.000 0.000 0.184 317 N C 1.863 177.406 175.510 0.056 0.000 1.018 317 N CA 1.791 54.886 53.050 0.076 0.000 0.858 317 N CB -0.042 38.464 38.487 0.032 0.000 0.989 317 N HN 0.741 nan 8.380 nan 0.000 0.426 318 Q N 0.371 120.185 119.800 0.024 0.000 2.096 318 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 318 Q C 1.951 177.968 176.000 0.028 0.000 0.982 318 Q CA 1.460 57.256 55.803 -0.012 0.000 0.850 318 Q CB -0.313 28.387 28.738 -0.063 0.000 0.901 318 Q HN 0.352 nan 8.270 nan 0.000 0.422 319 F N 0.708 120.619 119.950 -0.064 0.000 2.171 319 F HA -0.073 4.454 4.527 -0.000 0.000 0.300 319 F C 2.004 177.833 175.800 0.048 0.000 1.090 319 F CA 1.419 59.420 58.000 0.002 0.000 1.293 319 F CB 0.027 39.111 39.000 0.141 0.000 1.013 319 F HN -0.020 nan 8.300 nan 0.000 0.486 320 R N 0.281 120.799 120.500 0.031 0.000 2.115 320 R HA -0.054 4.286 4.340 -0.000 0.000 0.226 320 R C 2.121 178.358 176.300 -0.106 0.000 1.100 320 R CA 1.269 57.326 56.100 -0.072 0.000 0.980 320 R CB -0.169 30.171 30.300 0.067 0.000 0.875 320 R HN 0.294 nan 8.270 nan 0.000 0.445 321 K N -0.482 119.880 120.400 -0.064 0.000 2.217 321 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 321 K C 1.878 178.442 176.600 -0.061 0.000 1.051 321 K CA 1.319 57.573 56.287 -0.054 0.000 0.952 321 K CB 0.058 32.526 32.500 -0.053 0.000 0.736 321 K HN 0.078 nan 8.250 nan 0.000 0.453 322 T N 1.792 116.282 114.554 -0.107 0.000 2.701 322 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 322 T C 1.729 176.360 174.700 -0.114 0.000 1.040 322 T CA 0.825 62.873 62.100 -0.087 0.000 1.147 322 T CB -0.115 68.682 68.868 -0.118 0.000 0.865 322 T HN -0.036 nan 8.240 nan 0.000 0.426 323 L N 1.089 122.157 121.223 -0.258 0.000 1.989 323 L HA -0.014 4.326 4.340 -0.000 0.000 0.211 323 L C 2.577 179.373 176.870 -0.124 0.000 1.071 323 L CA 1.656 56.355 54.840 -0.235 0.000 0.749 323 L CB -0.934 40.919 42.059 -0.343 0.000 0.890 323 L HN 0.144 nan 8.230 nan 0.000 0.431 324 R N -1.462 118.981 120.500 -0.094 0.000 2.096 324 R HA -0.263 4.077 4.340 -0.000 0.000 0.240 324 R C 2.467 178.759 176.300 -0.013 0.000 1.139 324 R CA 1.790 57.864 56.100 -0.044 0.000 0.952 324 R CB -0.358 29.929 30.300 -0.023 0.000 0.854 324 R HN 0.468 nan 8.270 nan 0.000 0.436 325 H N -0.594 118.423 119.070 -0.088 0.000 2.456 325 H HA -0.029 4.527 4.556 -0.000 0.000 0.296 325 H C 1.650 176.937 175.328 -0.068 0.000 1.079 325 H CA 1.652 57.654 56.048 -0.077 0.000 1.322 325 H CB 0.077 29.793 29.762 -0.076 0.000 1.388 325 H HN 0.055 nan 8.280 nan 0.000 0.538 326 V N 0.528 120.339 119.914 -0.171 0.000 2.407 326 V HA -0.150 3.969 4.120 -0.000 0.000 0.245 326 V C 2.560 178.552 176.094 -0.168 0.000 1.041 326 V CA 1.794 63.975 62.300 -0.199 0.000 1.040 326 V CB -0.405 31.351 31.823 -0.113 0.000 0.671 326 V HN 0.400 nan 8.190 nan 0.000 0.455 327 K N 0.396 120.723 120.400 -0.121 0.000 2.063 327 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 327 K C 1.968 178.508 176.600 -0.101 0.000 1.048 327 K CA 1.801 58.033 56.287 -0.091 0.000 0.928 327 K CB -0.187 32.274 32.500 -0.065 0.000 0.713 327 K HN 0.414 nan 8.250 nan 0.000 0.442 328 N N 1.131 119.758 118.700 -0.123 0.000 2.084 328 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 328 N C 1.861 177.279 175.510 -0.154 0.000 1.030 328 N CA 1.007 53.986 53.050 -0.118 0.000 0.849 328 N CB -0.330 38.103 38.487 -0.091 0.000 1.012 328 N HN 0.112 nan 8.380 nan 0.000 0.423 329 I N 0.517 120.930 120.570 -0.263 0.000 2.163 329 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 329 I C 2.139 178.178 176.117 -0.129 0.000 1.085 329 I CA 0.776 61.941 61.300 -0.225 0.000 1.347 329 I CB -0.433 37.383 38.000 -0.307 0.000 1.044 329 I HN -0.091 nan 8.210 nan 0.000 0.408 330 V N 0.242 120.086 119.914 -0.117 0.000 2.323 330 V HA -0.175 3.945 4.120 -0.000 0.000 0.244 330 V C 1.724 177.784 176.094 -0.057 0.000 1.041 330 V CA 1.287 63.542 62.300 -0.076 0.000 1.025 330 V CB -0.543 31.240 31.823 -0.066 0.000 0.656 330 V HN 0.304 nan 8.190 nan 0.000 0.451 331 L N 0.094 121.283 121.223 -0.056 0.000 2.777 331 L HA 0.252 4.592 4.340 -0.000 0.000 0.244 331 L C 1.059 177.906 176.870 -0.038 0.000 1.235 331 L CA 0.051 54.867 54.840 -0.041 0.000 1.062 331 L CB -0.926 41.111 42.059 -0.035 0.000 1.340 331 L HN 0.296 nan 8.230 nan 0.000 0.439 332 R N -0.373 120.101 120.500 -0.044 0.000 3.679 332 R HA -0.218 4.122 4.340 -0.000 0.000 0.268 332 R C 0.293 176.574 176.300 -0.032 0.000 1.129 332 R CA 0.339 56.417 56.100 -0.036 0.000 0.747 332 R CB -1.343 28.942 30.300 -0.025 0.000 1.116 332 R HN 0.338 nan 8.270 nan 0.000 0.488 333 R N 1.180 121.657 120.500 -0.038 0.000 2.697 333 R HA -0.026 4.314 4.340 -0.000 0.000 0.265 333 R C 1.396 177.679 176.300 -0.028 0.000 1.009 333 R CA 0.383 56.463 56.100 -0.033 0.000 1.099 333 R CB 0.333 30.610 30.300 -0.039 0.000 0.965 333 R HN 0.094 nan 8.270 nan 0.000 0.428 334 K N 1.708 122.094 120.400 -0.023 0.000 2.148 334 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 334 K C 0.390 176.976 176.600 -0.024 0.000 1.050 334 K CA 0.992 57.268 56.287 -0.018 0.000 0.942 334 K CB 0.217 32.707 32.500 -0.016 0.000 0.724 334 K HN 0.397 nan 8.250 nan 0.000 0.446 335 N N 1.759 120.435 118.700 -0.041 0.000 2.571 335 N HA -0.101 4.639 4.740 -0.000 0.000 0.189 335 N C 1.124 176.601 175.510 -0.055 0.000 1.154 335 N CA 0.528 53.538 53.050 -0.066 0.000 0.907 335 N CB 0.089 38.526 38.487 -0.082 0.000 0.977 335 N HN 0.372 nan 8.380 nan 0.000 0.449 336 K N 0.330 120.716 120.400 -0.024 0.000 2.074 336 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 336 K C 1.314 177.934 176.600 0.034 0.000 1.048 336 K CA 1.130 57.433 56.287 0.026 0.000 0.926 336 K CB -0.150 32.351 32.500 0.002 0.000 0.713 336 K HN -0.141 nan 8.250 nan 0.000 0.444 337 E N 1.003 121.184 120.200 -0.031 0.000 2.147 337 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 337 E C 2.077 178.432 176.600 -0.408 0.000 1.005 337 E CA 1.545 57.877 56.400 -0.112 0.000 0.810 337 E CB -0.101 29.593 29.700 -0.011 0.000 0.736 337 E HN 0.438 nan 8.360 nan 0.000 0.460 338 R N -0.447 119.781 120.500 -0.452 0.000 2.100 338 R HA -0.002 4.338 4.340 -0.000 0.000 0.220 338 R C 2.163 178.318 176.300 -0.243 0.000 1.091 338 R CA 1.375 57.084 56.100 -0.652 0.000 0.986 338 R CB -0.050 30.008 30.300 -0.404 0.000 0.888 338 R HN 0.217 nan 8.270 nan 0.000 0.444 339 S N 0.454 116.088 115.700 -0.109 0.000 2.436 339 S HA -0.094 4.376 4.470 -0.000 0.000 0.228 339 S C 1.831 176.276 174.600 -0.259 0.000 1.014 339 S CA 0.588 58.767 58.200 -0.035 0.000 0.950 339 S CB -0.294 62.990 63.200 0.141 0.000 0.784 339 S HN 0.276 nan 8.310 nan 0.000 0.504 340 L N 1.357 122.339 121.223 -0.402 0.000 1.976 340 L HA -0.019 4.321 4.340 -0.000 0.000 0.209 340 L C 2.322 179.022 176.870 -0.282 0.000 1.071 340 L CA 1.916 56.385 54.840 -0.618 0.000 0.746 340 L CB -1.234 40.635 42.059 -0.316 0.000 0.890 340 L HN 0.389 nan 8.230 nan 0.000 0.432 341 Y N 0.128 120.247 120.300 -0.302 0.000 2.151 341 Y HA -0.324 4.226 4.550 -0.000 0.000 0.284 341 Y C 2.243 178.070 175.900 -0.123 0.000 1.166 341 Y CA 2.199 60.188 58.100 -0.184 0.000 1.163 341 Y CB -0.568 37.760 38.460 -0.220 0.000 0.974 341 Y HN 0.424 nan 8.280 nan 0.000 0.511 342 D N 0.080 120.363 120.400 -0.195 0.000 2.178 342 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 342 D C 2.154 178.304 176.300 -0.251 0.000 0.980 342 D CA 1.229 55.083 54.000 -0.243 0.000 0.842 342 D CB -0.270 40.501 40.800 -0.049 0.000 0.948 342 D HN 0.498 nan 8.370 nan 0.000 0.472 343 L N -0.345 120.736 121.223 -0.237 0.000 2.095 343 L HA -0.073 4.267 4.340 -0.000 0.000 0.204 343 L C 2.307 179.064 176.870 -0.188 0.000 1.080 343 L CA 1.638 56.359 54.840 -0.198 0.000 0.759 343 L CB -0.321 41.598 42.059 -0.233 0.000 0.914 343 L HN 0.243 nan 8.230 nan 0.000 0.439 344 T N -5.035 109.392 114.554 -0.212 0.000 3.037 344 T HA -0.039 4.311 4.350 -0.000 0.000 0.252 344 T C 0.692 175.291 174.700 -0.168 0.000 1.073 344 T CA -0.327 61.679 62.100 -0.157 0.000 1.091 344 T CB -0.203 68.592 68.868 -0.122 0.000 0.935 344 T HN 0.035 nan 8.240 nan 0.000 0.488 345 D N 3.166 123.394 120.400 -0.287 0.000 2.502 345 D HA 0.136 4.776 4.640 -0.000 0.000 0.249 345 D C -0.026 176.171 176.300 -0.172 0.000 1.188 345 D CA 0.436 54.253 54.000 -0.305 0.000 0.890 345 D CB 0.350 40.763 40.800 -0.645 0.000 1.140 345 D HN 0.717 nan 8.370 nan 0.000 0.505 346 K N 1.788 122.130 120.400 -0.097 0.000 2.469 346 K HA 0.339 4.659 4.320 -0.000 0.000 0.254 346 K C 0.571 177.148 176.600 -0.039 0.000 0.939 346 K CA -0.899 55.348 56.287 -0.066 0.000 0.812 346 K CB 1.533 34.000 32.500 -0.055 0.000 1.301 346 K HN 0.106 nan 8.250 nan 0.000 0.433 347 E N 0.739 120.916 120.200 -0.039 0.000 2.187 347 E HA -0.245 4.105 4.350 -0.000 0.000 0.199 347 E C 0.488 177.075 176.600 -0.021 0.000 1.004 347 E CA 1.891 58.272 56.400 -0.033 0.000 0.813 347 E CB 0.112 29.788 29.700 -0.040 0.000 0.736 347 E HN 0.588 nan 8.360 nan 0.000 0.468 348 D N -0.461 119.928 120.400 -0.018 0.000 2.269 348 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 348 D C 1.169 177.469 176.300 -0.000 0.000 0.963 348 D CA 0.563 54.557 54.000 -0.010 0.000 0.864 348 D CB -0.327 40.467 40.800 -0.010 0.000 0.936 348 D HN 0.265 nan 8.370 nan 0.000 0.505 349 N N -0.264 118.439 118.700 0.004 0.000 2.348 349 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 349 N C -0.004 175.522 175.510 0.028 0.000 1.019 349 N CA 0.095 53.158 53.050 0.021 0.000 0.880 349 N CB 0.352 38.860 38.487 0.035 0.000 0.965 349 N HN -0.027 nan 8.380 nan 0.000 0.437 350 V N 2.408 122.332 119.914 0.018 0.000 2.479 350 V HA 0.035 4.155 4.120 -0.000 0.000 0.281 350 V C 0.245 176.344 176.094 0.008 0.000 1.031 350 V CA 0.238 62.547 62.300 0.015 0.000 1.038 350 V CB 0.807 32.625 31.823 -0.008 0.000 0.981 350 V HN 0.108 nan 8.190 nan 0.000 0.478 351 K N 6.589 126.996 120.400 0.012 0.000 2.213 351 K HA 0.331 4.651 4.320 -0.000 0.000 0.270 351 K C -1.897 174.699 176.600 -0.007 0.000 1.002 351 K CA -1.698 54.594 56.287 0.008 0.000 0.868 351 K CB 1.993 34.504 32.500 0.017 0.000 1.093 351 K HN 0.275 nan 8.250 nan 0.000 0.454 352 P HA -0.182 nan 4.420 nan 0.000 0.219 352 P C 0.082 177.321 177.300 -0.103 0.000 1.146 352 P CA 1.367 64.444 63.100 -0.039 0.000 0.808 352 P CB 0.183 31.868 31.700 -0.025 0.000 0.779 353 K N -1.954 118.397 120.400 -0.081 0.000 2.437 353 K HA 0.226 4.546 4.320 -0.000 0.000 0.205 353 K C -0.081 176.443 176.600 -0.127 0.000 1.026 353 K CA 0.005 56.197 56.287 -0.158 0.000 1.153 353 K CB -0.173 32.397 32.500 0.116 0.000 0.863 353 K HN -0.121 nan 8.250 nan 0.000 0.502 354 T N 2.378 116.878 114.554 -0.090 0.000 2.744 354 T HA 0.436 4.786 4.350 -0.000 0.000 0.291 354 T C -0.228 174.418 174.700 -0.090 0.000 0.957 354 T CA -0.428 61.629 62.100 -0.072 0.000 1.002 354 T CB 0.761 69.614 68.868 -0.026 0.000 0.919 354 T HN 0.127 nan 8.240 nan 0.000 0.468 355 I N 3.742 124.239 120.570 -0.122 0.000 2.465 355 I HA 0.521 4.691 4.170 -0.000 0.000 0.291 355 I C -0.118 175.971 176.117 -0.046 0.000 1.014 355 I CA -1.335 59.915 61.300 -0.083 0.000 1.093 355 I CB 1.948 39.899 38.000 -0.083 0.000 1.267 355 I HN 0.319 nan 8.210 nan 0.000 0.431 356 V N 2.433 122.228 119.914 -0.197 0.000 2.581 356 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 356 V C -0.856 174.890 176.094 -0.580 0.000 1.041 356 V CA -0.743 61.349 62.300 -0.348 0.000 0.907 356 V CB 1.607 33.009 31.823 -0.702 0.000 0.994 356 V HN 0.462 nan 8.190 nan 0.000 0.442 357 F N 1.188 120.700 119.950 -0.730 0.000 2.520 357 F HA 0.761 5.288 4.527 -0.000 0.000 0.322 357 F C 0.128 175.342 175.800 -0.977 0.000 1.103 357 F CA -0.337 57.025 58.000 -1.064 0.000 0.926 357 F CB 2.142 39.830 39.000 -2.187 0.000 1.154 357 F HN 0.697 nan 8.300 nan 0.000 0.453 358 E N 1.344 121.243 120.200 -0.502 0.000 2.335 358 E HA 0.487 4.837 4.350 -0.000 0.000 0.280 358 E C -1.723 174.782 176.600 -0.159 0.000 0.918 358 E CA -0.660 55.574 56.400 -0.276 0.000 0.765 358 E CB 1.902 31.527 29.700 -0.125 0.000 1.218 358 E HN 0.596 nan 8.360 nan 0.000 0.425 359 S N 2.250 117.941 115.700 -0.014 0.000 2.482 359 S HA 0.544 5.014 4.470 -0.000 0.000 0.303 359 S C -0.343 174.229 174.600 -0.048 0.000 1.091 359 S CA -0.632 57.479 58.200 -0.149 0.000 1.057 359 S CB 0.494 63.590 63.200 -0.175 0.000 1.031 359 S HN 0.571 nan 8.310 nan 0.000 0.485 360 F N 1.138 121.096 119.950 0.014 0.000 2.969 360 F HA -0.108 4.419 4.527 -0.000 0.000 0.273 360 F C 1.528 177.325 175.800 -0.005 0.000 0.986 360 F CA 1.022 59.014 58.000 -0.013 0.000 0.926 360 F CB -2.028 36.963 39.000 -0.016 0.000 0.887 360 F HN 1.425 nan 8.300 nan 0.000 0.816 361 G N -0.875 107.997 108.800 0.119 0.000 2.187 361 G HA2 0.147 4.107 3.960 -0.000 0.000 0.261 361 G HA3 0.147 4.107 3.960 -0.000 0.000 0.261 361 G C 1.371 176.305 174.900 0.057 0.000 1.000 361 G CA 1.167 46.304 45.100 0.062 0.000 0.718 361 G HN 2.443 nan 8.290 nan 0.000 0.519 362 G N -0.655 108.197 108.800 0.087 0.000 2.255 362 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.239 362 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.239 362 G C 0.777 175.798 174.900 0.202 0.000 1.083 362 G CA 1.162 46.319 45.100 0.096 0.000 0.826 362 G HN 1.775 nan 8.290 nan 0.000 0.493 363 K N -1.523 119.010 120.400 0.221 0.000 2.334 363 K HA 0.282 4.602 4.320 -0.000 0.000 0.195 363 K C 0.604 177.363 176.600 0.264 0.000 1.045 363 K CA 0.486 56.889 56.287 0.193 0.000 1.004 363 K CB 0.437 32.989 32.500 0.086 0.000 0.837 363 K HN 0.260 nan 8.250 nan 0.000 0.510 364 N N -0.062 118.852 118.700 0.357 0.000 2.312 364 N HA 0.183 4.923 4.740 -0.000 0.000 0.296 364 N C -2.154 173.673 175.510 0.528 0.000 1.193 364 N CA -0.788 52.471 53.050 0.350 0.000 0.773 364 N CB 1.188 39.846 38.487 0.284 0.000 1.435 364 N HN 0.150 nan 8.380 nan 0.000 0.484 365 Y N 1.440 121.881 120.300 0.236 0.000 2.595 365 Y HA 0.556 5.106 4.550 0.000 0.000 0.336 365 Y C -0.589 175.312 175.900 0.001 0.000 0.996 365 Y CA -0.438 57.657 58.100 -0.008 0.000 1.260 365 Y CB -0.330 37.973 38.460 -0.263 0.000 1.108 365 Y HN 0.547 nan 8.280 nan 0.000 0.509 366 S N 3.859 119.447 115.700 -0.186 0.000 2.615 366 S HA 0.458 4.928 4.470 -0.000 0.000 0.269 366 S C -0.526 174.092 174.600 0.031 0.000 1.161 366 S CA -0.481 57.672 58.200 -0.078 0.000 0.817 366 S CB 1.561 64.825 63.200 0.107 0.000 1.131 366 S HN 0.898 nan 8.310 nan 0.000 0.467 367 D N 1.665 122.131 120.400 0.109 0.000 3.386 367 D HA -0.316 4.324 4.640 -0.000 0.000 0.179 367 D C 1.219 177.642 176.300 0.204 0.000 1.267 367 D CA 1.824 55.907 54.000 0.139 0.000 0.931 367 D CB -1.495 39.335 40.800 0.049 0.000 0.533 367 D HN 0.670 nan 8.370 nan 0.000 0.543 368 S N 0.336 116.091 115.700 0.092 0.000 2.380 368 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 368 S C -0.950 173.814 174.600 0.275 0.000 1.043 368 S CA 2.318 60.617 58.200 0.165 0.000 1.038 368 S CB -1.087 62.172 63.200 0.099 0.000 0.872 368 S HN 0.525 nan 8.310 nan 0.000 0.456 369 P HA -0.076 nan 4.420 nan 0.000 0.217 369 P C 1.396 179.092 177.300 0.659 0.000 1.151 369 P CA 0.961 64.309 63.100 0.413 0.000 0.828 369 P CB 0.005 31.833 31.700 0.214 0.000 0.788 370 K N -0.746 119.966 120.400 0.521 0.000 2.002 370 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 370 K C 1.951 178.709 176.600 0.263 0.000 1.048 370 K CA 1.630 58.056 56.287 0.232 0.000 0.930 370 K CB -0.682 31.580 32.500 -0.397 0.000 0.714 370 K HN 0.035 nan 8.250 nan 0.000 0.438 371 Y N 1.231 121.651 120.300 0.201 0.000 2.181 371 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 371 Y C 2.202 178.274 175.900 0.285 0.000 1.146 371 Y CA 1.417 59.642 58.100 0.208 0.000 1.164 371 Y CB -0.200 38.359 38.460 0.165 0.000 0.982 371 Y HN 0.046 nan 8.280 nan 0.000 0.515 372 I N -1.260 119.600 120.570 0.484 0.000 2.127 372 I HA -0.395 3.775 4.170 -0.000 0.000 0.241 372 I C 2.315 178.753 176.117 0.535 0.000 1.075 372 I CA 1.969 63.550 61.300 0.468 0.000 1.334 372 I CB -0.616 37.691 38.000 0.511 0.000 1.040 372 I HN 0.222 nan 8.210 nan 0.000 0.405 373 Y N 1.812 122.359 120.300 0.412 0.000 2.165 373 Y HA -0.279 4.271 4.550 -0.000 0.000 0.286 373 Y C 2.419 178.385 175.900 0.109 0.000 1.155 373 Y CA 1.807 59.964 58.100 0.095 0.000 1.164 373 Y CB -0.345 37.942 38.460 -0.288 0.000 0.978 373 Y HN 0.182 nan 8.280 nan 0.000 0.513 374 E N -1.166 119.014 120.200 -0.032 0.000 2.150 374 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 374 E C 1.864 178.411 176.600 -0.089 0.000 0.985 374 E CA 1.249 57.526 56.400 -0.205 0.000 0.814 374 E CB -0.427 29.205 29.700 -0.114 0.000 0.752 374 E HN 0.709 nan 8.360 nan 0.000 0.466 375 Y N 0.916 121.219 120.300 0.004 0.000 2.089 375 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 375 Y C 2.247 178.238 175.900 0.151 0.000 1.139 375 Y CA 1.627 59.793 58.100 0.109 0.000 1.123 375 Y CB -0.070 38.479 38.460 0.147 0.000 0.980 375 Y HN -0.078 nan 8.280 nan 0.000 0.493 376 M N 0.049 119.960 119.600 0.519 0.000 2.202 376 M HA -0.276 4.204 4.480 -0.000 0.000 0.262 376 M C 2.081 178.456 176.300 0.125 0.000 1.063 376 M CA 1.455 57.087 55.300 0.554 0.000 1.097 376 M CB -0.352 32.681 32.600 0.721 0.000 1.382 376 M HN 0.429 nan 8.290 nan 0.000 0.413 377 Q N 0.068 119.685 119.800 -0.305 0.000 2.224 377 Q HA -0.152 4.188 4.340 -0.000 0.000 0.203 377 Q C 1.854 177.662 176.000 -0.319 0.000 0.970 377 Q CA 1.263 56.756 55.803 -0.517 0.000 0.865 377 Q CB -0.132 28.137 28.738 -0.782 0.000 0.922 377 Q HN 0.516 nan 8.270 nan 0.000 0.445 378 K N -1.072 119.160 120.400 -0.281 0.000 2.323 378 K HA -0.035 4.285 4.320 -0.000 0.000 0.197 378 K C 0.964 177.217 176.600 -0.578 0.000 1.043 378 K CA 0.459 56.511 56.287 -0.391 0.000 0.997 378 K CB 0.370 32.637 32.500 -0.387 0.000 0.807 378 K HN 0.125 nan 8.250 nan 0.000 0.497 379 Y N -1.658 118.339 120.300 -0.505 0.000 2.581 379 Y HA 0.111 4.661 4.550 0.000 0.000 0.271 379 Y C -0.000 175.432 175.900 -0.779 0.000 1.100 379 Y CA -0.230 57.442 58.100 -0.713 0.000 1.281 379 Y CB 0.784 38.629 38.460 -1.025 0.000 1.237 379 Y HN -0.104 nan 8.280 nan 0.000 0.514 380 Y N 0.085 120.393 120.300 0.014 0.000 2.553 380 Y HA 0.369 4.919 4.550 -0.000 0.000 0.369 380 Y C -2.271 173.606 175.900 -0.038 0.000 0.964 380 Y CA -3.050 55.012 58.100 -0.063 0.000 1.156 380 Y CB 0.202 38.700 38.460 0.062 0.000 1.218 380 Y HN 0.005 nan 8.280 nan 0.000 0.630 381 P HA -0.010 nan 4.420 nan 0.000 0.237 381 P C 0.544 177.911 177.300 0.111 0.000 1.178 381 P CA 1.056 64.167 63.100 0.018 0.000 0.766 381 P CB 0.460 32.111 31.700 -0.081 0.000 0.876 382 N N -1.721 116.992 118.700 0.022 0.000 2.270 382 N HA 0.048 4.788 4.740 -0.000 0.000 0.198 382 N C 0.236 175.820 175.510 0.124 0.000 1.117 382 N CA 0.008 53.083 53.050 0.040 0.000 0.845 382 N CB -0.190 38.282 38.487 -0.025 0.000 0.980 382 N HN 0.317 nan 8.380 nan 0.000 0.486 383 Y N 0.844 121.307 120.300 0.271 0.000 2.298 383 Y HA 0.218 4.768 4.550 -0.000 0.000 0.329 383 Y C 1.206 177.126 175.900 0.034 0.000 1.293 383 Y CA -1.081 57.057 58.100 0.064 0.000 1.388 383 Y CB 1.024 39.399 38.460 -0.142 0.000 1.309 383 Y HN -0.278 nan 8.280 nan 0.000 0.544 384 R N 1.973 122.535 120.500 0.103 0.000 2.196 384 R HA 0.233 4.573 4.340 -0.000 0.000 0.340 384 R C -1.951 174.354 176.300 0.009 0.000 1.043 384 R CA -0.227 55.938 56.100 0.109 0.000 0.883 384 R CB -0.054 30.299 30.300 0.088 0.000 1.078 384 R HN 0.559 nan 8.270 nan 0.000 0.462 385 Y N 4.957 125.407 120.300 0.250 0.000 2.323 385 Y HA 0.409 4.959 4.550 -0.000 0.000 0.331 385 Y C 0.315 176.332 175.900 0.195 0.000 1.092 385 Y CA -0.643 57.632 58.100 0.292 0.000 1.150 385 Y CB 1.374 40.093 38.460 0.432 0.000 1.200 385 Y HN 0.354 nan 8.280 nan 0.000 0.472 386 I N 2.422 123.143 120.570 0.251 0.000 2.533 386 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 386 I C -1.328 174.824 176.117 0.059 0.000 1.056 386 I CA -0.707 60.669 61.300 0.127 0.000 1.057 386 I CB 1.674 39.654 38.000 -0.034 0.000 1.240 386 I HN 0.539 nan 8.210 nan 0.000 0.423 387 W N 4.044 125.319 121.300 -0.043 0.000 2.520 387 W HA 0.509 5.169 4.660 -0.000 0.000 0.323 387 W C 0.295 176.660 176.519 -0.256 0.000 1.062 387 W CA -0.361 56.883 57.345 -0.168 0.000 1.215 387 W CB 1.987 31.347 29.460 -0.168 0.000 1.340 387 W HN 0.253 nan 8.180 nan 0.000 0.516 388 S N 2.867 118.427 115.700 -0.234 0.000 2.462 388 S HA 0.749 5.219 4.470 -0.000 0.000 0.294 388 S C -1.283 173.113 174.600 -0.341 0.000 1.144 388 S CA -0.415 57.716 58.200 -0.115 0.000 1.088 388 S CB 0.120 63.348 63.200 0.048 0.000 1.009 388 S HN 0.240 nan 8.310 nan 0.000 0.484 389 F N 2.049 122.079 119.950 0.132 0.000 2.601 389 F HA 0.461 4.988 4.527 -0.000 0.000 0.309 389 F C 1.010 176.813 175.800 0.006 0.000 1.089 389 F CA -0.910 57.144 58.000 0.091 0.000 0.940 389 F CB 1.668 40.715 39.000 0.078 0.000 1.273 389 F HN 0.469 nan 8.300 nan 0.000 0.450 390 K N 0.425 120.939 120.400 0.191 0.000 2.057 390 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 390 K C -0.177 176.458 176.600 0.058 0.000 1.049 390 K CA 1.220 57.544 56.287 0.061 0.000 0.931 390 K CB -0.003 32.518 32.500 0.036 0.000 0.714 390 K HN 0.402 nan 8.250 nan 0.000 0.440 391 N N 0.189 118.942 118.700 0.088 0.000 2.576 391 N HA 0.141 4.881 4.740 -0.000 0.000 0.269 391 N C -2.511 172.996 175.510 -0.006 0.000 1.058 391 N CA -1.185 51.881 53.050 0.026 0.000 0.860 391 N CB 1.879 40.354 38.487 -0.019 0.000 1.249 391 N HN -0.155 nan 8.380 nan 0.000 0.525 392 P HA -0.052 nan 4.420 nan 0.000 0.218 392 P C 0.687 177.864 177.300 -0.204 0.000 1.149 392 P CA 0.979 64.026 63.100 -0.088 0.000 0.817 392 P CB 0.538 32.273 31.700 0.060 0.000 0.785 393 D N -0.387 119.942 120.400 -0.118 0.000 2.218 393 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 393 D C 1.241 177.452 176.300 -0.149 0.000 0.976 393 D CA 1.068 54.998 54.000 -0.117 0.000 0.853 393 D CB -0.247 40.511 40.800 -0.070 0.000 0.939 393 D HN 0.256 nan 8.370 nan 0.000 0.481 394 K N 0.273 120.574 120.400 -0.164 0.000 2.437 394 K HA 0.123 4.443 4.320 -0.000 0.000 0.198 394 K C -0.059 176.405 176.600 -0.227 0.000 1.024 394 K CA -0.070 56.124 56.287 -0.155 0.000 1.148 394 K CB 0.526 32.963 32.500 -0.106 0.000 0.860 394 K HN -0.008 nan 8.250 nan 0.000 0.515 395 N N 1.068 119.545 118.700 -0.373 0.000 2.448 395 N HA 0.151 4.891 4.740 -0.000 0.000 0.279 395 N C -1.100 174.099 175.510 -0.518 0.000 1.025 395 N CA -0.338 52.392 53.050 -0.533 0.000 0.898 395 N CB 2.491 40.304 38.487 -1.123 0.000 1.303 395 N HN -0.229 nan 8.380 nan 0.000 0.495 396 V N 2.478 122.166 119.914 -0.378 0.000 2.432 396 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 396 V C 0.350 176.122 176.094 -0.537 0.000 1.046 396 V CA -0.523 61.561 62.300 -0.360 0.000 0.945 396 V CB 1.258 32.941 31.823 -0.235 0.000 0.992 396 V HN 0.267 nan 8.190 nan 0.000 0.471 397 V N 6.912 126.487 119.914 -0.564 0.000 2.448 397 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 397 V C -2.051 173.758 176.094 -0.476 0.000 1.025 397 V CA -1.689 60.125 62.300 -0.809 0.000 0.859 397 V CB 1.597 32.932 31.823 -0.813 0.000 0.988 397 V HN 0.786 nan 8.190 nan 0.000 0.431 398 P HA 0.521 nan 4.420 nan 0.000 0.272 398 P C 0.468 177.725 177.300 -0.071 0.000 1.223 398 P CA 1.002 63.991 63.100 -0.186 0.000 0.784 398 P CB 0.570 32.194 31.700 -0.126 0.000 0.923 399 G N 1.082 109.842 108.800 -0.066 0.000 2.615 399 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 399 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 399 G C 0.885 175.793 174.900 0.014 0.000 1.339 399 G CA 0.076 45.154 45.100 -0.036 0.000 0.884 399 G HN 0.640 nan 8.290 nan 0.000 0.559 400 S N -0.051 115.675 115.700 0.044 0.000 2.496 400 S HA 0.504 4.974 4.470 -0.000 0.000 0.224 400 S C 1.496 176.191 174.600 0.160 0.000 0.996 400 S CA 1.518 59.772 58.200 0.089 0.000 0.927 400 S CB -0.042 63.222 63.200 0.107 0.000 0.774 400 S HN 2.280 nan 8.310 nan 0.000 0.524 401 A N 2.735 125.689 122.820 0.222 0.000 2.546 401 A HA 0.289 4.609 4.320 -0.000 0.000 0.243 401 A C 0.470 178.146 177.584 0.154 0.000 1.063 401 A CA -0.403 51.791 52.037 0.260 0.000 0.757 401 A CB -0.129 19.000 19.000 0.216 0.000 0.991 401 A HN 0.673 nan 8.150 nan 0.000 0.503 402 E N 2.405 122.708 120.200 0.172 0.000 2.277 402 E HA 0.492 4.842 4.350 -0.000 0.000 0.274 402 E C -0.694 176.007 176.600 0.168 0.000 1.022 402 E CA -0.905 55.572 56.400 0.127 0.000 0.853 402 E CB 0.850 30.614 29.700 0.106 0.000 1.086 402 E HN 0.639 nan 8.360 nan 0.000 0.397 403 K N 0.566 121.062 120.400 0.161 0.000 2.123 403 K HA 0.579 4.899 4.320 -0.000 0.000 0.259 403 K C -0.494 176.223 176.600 0.196 0.000 0.960 403 K CA -1.099 55.346 56.287 0.263 0.000 0.872 403 K CB 1.772 34.469 32.500 0.329 0.000 1.079 403 K HN 0.442 nan 8.250 nan 0.000 0.440 404 V N -1.706 118.339 119.914 0.219 0.000 2.789 404 V HA 0.489 4.609 4.120 -0.000 0.000 0.311 404 V C -0.801 175.392 176.094 0.165 0.000 1.073 404 V CA -1.097 61.296 62.300 0.154 0.000 0.921 404 V CB 1.650 33.542 31.823 0.115 0.000 1.009 404 V HN 0.876 nan 8.190 nan 0.000 0.426 405 K N 3.346 123.808 120.400 0.103 0.000 2.205 405 K HA 0.478 4.798 4.320 -0.000 0.000 0.279 405 K C 0.289 176.823 176.600 -0.111 0.000 1.027 405 K CA -0.601 55.709 56.287 0.038 0.000 0.932 405 K CB 0.961 33.475 32.500 0.023 0.000 1.032 405 K HN 0.850 nan 8.250 nan 0.000 0.466 406 R N 2.878 123.214 120.500 -0.272 0.000 2.698 406 R HA -0.109 4.231 4.340 -0.000 0.000 0.266 406 R C 0.349 176.290 176.300 -0.598 0.000 1.026 406 R CA 0.691 56.311 56.100 -0.801 0.000 1.102 406 R CB 0.107 30.049 30.300 -0.596 0.000 0.978 406 R HN 0.921 nan 8.270 nan 0.000 0.436 407 N N -0.428 117.765 118.700 -0.845 0.000 2.900 407 N HA -0.204 4.536 4.740 -0.000 0.000 0.240 407 N C -0.409 175.192 175.510 0.153 0.000 0.953 407 N CA 1.553 54.527 53.050 -0.126 0.000 0.950 407 N CB -0.728 37.709 38.487 -0.084 0.000 1.102 407 N HN 0.713 nan 8.380 nan 0.000 0.593 408 S N -0.720 115.019 115.700 0.065 0.000 2.614 408 S HA 0.641 5.111 4.470 -0.000 0.000 0.265 408 S C 1.544 176.320 174.600 0.293 0.000 1.303 408 S CA 0.068 58.357 58.200 0.149 0.000 1.000 408 S CB 1.838 65.090 63.200 0.086 0.000 0.935 408 S HN 0.296 nan 8.310 nan 0.000 0.551 409 A N 0.800 123.761 122.820 0.235 0.000 1.969 409 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 409 A C 1.903 179.627 177.584 0.234 0.000 1.169 409 A CA 1.431 53.626 52.037 0.263 0.000 0.635 409 A CB -1.016 18.076 19.000 0.154 0.000 0.810 409 A HN 0.888 nan 8.150 nan 0.000 0.445 410 E N -1.303 118.996 120.200 0.165 0.000 2.153 410 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 410 E C 1.629 178.288 176.600 0.098 0.000 0.988 410 E CA 1.254 57.723 56.400 0.116 0.000 0.811 410 E CB -0.502 29.253 29.700 0.092 0.000 0.746 410 E HN 0.779 nan 8.360 nan 0.000 0.466 411 Y N 0.102 120.375 120.300 -0.046 0.000 2.070 411 Y HA -0.330 4.220 4.550 -0.000 0.000 0.280 411 Y C 1.700 177.452 175.900 -0.245 0.000 1.148 411 Y CA 1.736 59.717 58.100 -0.198 0.000 1.125 411 Y CB -0.584 37.676 38.460 -0.333 0.000 0.975 411 Y HN 0.060 nan 8.280 nan 0.000 0.492 412 Y N 0.367 120.631 120.300 -0.061 0.000 2.145 412 Y HA -0.288 4.262 4.550 -0.000 0.000 0.286 412 Y C 2.894 178.753 175.900 -0.068 0.000 1.145 412 Y CA 1.940 59.871 58.100 -0.281 0.000 1.148 412 Y CB -1.091 37.216 38.460 -0.255 0.000 0.981 412 Y HN 0.220 nan 8.280 nan 0.000 0.507 413 Q N 0.205 120.114 119.800 0.181 0.000 2.133 413 Q HA -0.290 4.050 4.340 -0.000 0.000 0.208 413 Q C 2.337 178.367 176.000 0.050 0.000 0.991 413 Q CA 1.879 57.765 55.803 0.138 0.000 0.867 413 Q CB -0.293 28.506 28.738 0.102 0.000 0.911 413 Q HN 0.528 nan 8.270 nan 0.000 0.417 414 A N -0.545 122.230 122.820 -0.075 0.000 1.873 414 A HA -0.164 4.156 4.320 -0.000 0.000 0.215 414 A C 1.679 179.071 177.584 -0.319 0.000 1.186 414 A CA 1.273 53.180 52.037 -0.216 0.000 0.616 414 A CB -0.889 17.912 19.000 -0.332 0.000 0.823 414 A HN 0.533 nan 8.150 nan 0.000 0.442 415 Y N -0.071 120.006 120.300 -0.371 0.000 2.293 415 Y HA -0.101 4.449 4.550 0.000 0.000 0.291 415 Y C 3.115 179.068 175.900 0.088 0.000 1.137 415 Y CA 1.202 59.066 58.100 -0.393 0.000 1.202 415 Y CB -0.366 37.557 38.460 -0.894 0.000 0.990 415 Y HN 0.363 nan 8.280 nan 0.000 0.537 416 S N -0.227 115.656 115.700 0.305 0.000 2.368 416 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 416 S C 1.939 176.667 174.600 0.213 0.000 1.029 416 S CA 1.539 59.963 58.200 0.373 0.000 0.988 416 S CB -0.143 63.296 63.200 0.397 0.000 0.838 416 S HN 0.518 nan 8.310 nan 0.000 0.462 417 E N 0.899 121.179 120.200 0.132 0.000 2.072 417 E HA 0.107 4.457 4.350 -0.000 0.000 0.190 417 E C 1.025 177.667 176.600 0.071 0.000 0.982 417 E CA 0.517 56.963 56.400 0.077 0.000 0.803 417 E CB -0.229 29.495 29.700 0.040 0.000 0.755 417 E HN 0.587 nan 8.360 nan 0.000 0.453 418 A N 1.439 124.308 122.820 0.081 0.000 2.520 418 A HA 0.013 4.333 4.320 -0.000 0.000 0.235 418 A C 1.284 178.922 177.584 0.091 0.000 1.065 418 A CA 0.669 52.752 52.037 0.077 0.000 0.764 418 A CB 0.334 19.372 19.000 0.064 0.000 1.002 418 A HN 0.243 nan 8.150 nan 0.000 0.502 419 S N 0.877 116.599 115.700 0.036 0.000 2.503 419 S HA 0.173 4.643 4.470 -0.000 0.000 0.215 419 S C 0.281 174.773 174.600 -0.179 0.000 1.003 419 S CA 0.464 58.638 58.200 -0.043 0.000 0.910 419 S CB -0.170 63.038 63.200 0.012 0.000 0.790 419 S HN 0.787 nan 8.310 nan 0.000 0.514 420 H N -0.303 118.723 119.070 -0.073 0.000 2.782 420 H HA 0.503 5.059 4.556 -0.000 0.000 0.347 420 H C -1.604 173.770 175.328 0.076 0.000 1.038 420 H CA -0.624 55.382 56.048 -0.070 0.000 1.255 420 H CB 0.637 30.328 29.762 -0.119 0.000 1.623 420 H HN 0.243 nan 8.280 nan 0.000 0.525 421 W N 3.478 124.734 121.300 -0.072 0.000 2.391 421 W HA 0.546 5.206 4.660 -0.000 0.000 0.311 421 W C -0.742 175.706 176.519 -0.118 0.000 1.087 421 W CA -0.790 56.463 57.345 -0.152 0.000 1.209 421 W CB 0.925 30.237 29.460 -0.247 0.000 1.273 421 W HN 0.218 nan 8.180 nan 0.000 0.482 422 V N 3.742 123.583 119.914 -0.122 0.000 2.407 422 V HA 0.630 4.750 4.120 -0.000 0.000 0.291 422 V C -0.013 175.968 176.094 -0.187 0.000 1.018 422 V CA -0.653 61.522 62.300 -0.209 0.000 0.842 422 V CB 1.148 32.604 31.823 -0.610 0.000 0.996 422 V HN 0.550 nan 8.190 nan 0.000 0.426 423 S N 3.120 118.819 115.700 -0.002 0.000 2.656 423 S HA 0.517 4.987 4.470 -0.000 0.000 0.273 423 S C -0.300 174.277 174.600 -0.039 0.000 1.168 423 S CA -0.359 57.817 58.200 -0.039 0.000 0.817 423 S CB 2.186 65.387 63.200 0.001 0.000 1.146 423 S HN 0.707 nan 8.310 nan 0.000 0.475 424 N N 0.414 119.041 118.700 -0.122 0.000 2.197 424 N HA 0.505 5.245 4.740 -0.000 0.000 0.228 424 N C -0.085 175.316 175.510 -0.181 0.000 1.212 424 N CA 0.242 53.182 53.050 -0.183 0.000 0.883 424 N CB 0.792 39.059 38.487 -0.367 0.000 1.107 424 N HN 0.913 nan 8.380 nan 0.000 0.519 425 A N 0.348 123.148 122.820 -0.032 0.000 2.733 425 A HA 0.695 5.015 4.320 -0.000 0.000 0.299 425 A C -1.068 176.683 177.584 0.279 0.000 1.252 425 A CA -0.854 51.234 52.037 0.085 0.000 0.677 425 A CB 0.931 19.964 19.000 0.054 0.000 1.361 425 A HN 0.093 nan 8.150 nan 0.000 0.528 426 R N 0.849 121.526 120.500 0.295 0.000 2.265 426 R HA 0.473 4.813 4.340 -0.000 0.000 0.314 426 R C -0.230 176.144 176.300 0.123 0.000 1.053 426 R CA 0.285 56.544 56.100 0.265 0.000 0.931 426 R CB 0.828 31.177 30.300 0.081 0.000 1.024 426 R HN 0.800 nan 8.270 nan 0.000 0.457 427 T N 0.730 115.368 114.554 0.140 0.000 2.922 427 T HA 0.396 4.746 4.350 -0.000 0.000 0.285 427 T C -2.272 172.293 174.700 -0.224 0.000 1.005 427 T CA -2.361 59.661 62.100 -0.129 0.000 1.061 427 T CB 1.466 70.126 68.868 -0.347 0.000 1.007 427 T HN 0.213 nan 8.240 nan 0.000 0.502 428 P HA 0.141 nan 4.420 nan 0.000 0.267 428 P C 0.699 177.682 177.300 -0.529 0.000 1.200 428 P CA -0.257 62.474 63.100 -0.615 0.000 0.772 428 P CB 0.395 31.334 31.700 -1.268 0.000 0.855 429 L N 1.747 122.750 121.223 -0.367 0.000 2.478 429 L HA -0.095 4.245 4.340 -0.000 0.000 0.223 429 L C 1.609 178.434 176.870 -0.074 0.000 1.140 429 L CA 0.854 55.595 54.840 -0.166 0.000 0.842 429 L CB -0.585 41.419 42.059 -0.091 0.000 0.953 429 L HN 0.533 nan 8.230 nan 0.000 0.452 430 Y N -1.453 118.871 120.300 0.040 0.000 2.546 430 Y HA 0.236 4.786 4.550 -0.000 0.000 0.287 430 Y C 0.739 176.735 175.900 0.160 0.000 1.158 430 Y CA -0.744 57.415 58.100 0.097 0.000 1.307 430 Y CB -1.002 37.524 38.460 0.109 0.000 1.036 430 Y HN -0.064 nan 8.280 nan 0.000 0.532 431 L N 2.495 123.723 121.223 0.008 0.000 2.326 431 L HA 0.244 4.584 4.340 -0.000 0.000 0.278 431 L C -0.362 176.666 176.870 0.263 0.000 1.092 431 L CA -0.345 54.537 54.840 0.071 0.000 0.810 431 L CB 0.539 42.302 42.059 -0.493 0.000 1.153 431 L HN 0.167 nan 8.230 nan 0.000 0.439 432 N N 3.264 122.242 118.700 0.463 0.000 2.422 432 N HA 0.170 4.910 4.740 -0.000 0.000 0.266 432 N C -0.584 175.135 175.510 0.348 0.000 1.007 432 N CA -0.315 52.930 53.050 0.325 0.000 0.941 432 N CB 1.884 40.486 38.487 0.192 0.000 1.115 432 N HN 0.395 nan 8.380 nan 0.000 0.492 433 K N 3.127 123.590 120.400 0.105 0.000 2.299 433 K HA 0.166 4.486 4.320 -0.000 0.000 0.268 433 K C -0.163 176.307 176.600 -0.216 0.000 1.075 433 K CA -0.399 55.709 56.287 -0.298 0.000 0.936 433 K CB 0.606 32.814 32.500 -0.487 0.000 1.228 433 K HN 0.404 nan 8.250 nan 0.000 0.454 434 K N 1.987 122.270 120.400 -0.195 0.000 2.149 434 K HA -0.011 4.309 4.320 -0.000 0.000 0.245 434 K C 0.562 177.062 176.600 -0.166 0.000 1.024 434 K CA -0.247 55.957 56.287 -0.137 0.000 0.899 434 K CB 0.547 32.990 32.500 -0.095 0.000 1.038 434 K HN 0.406 nan 8.250 nan 0.000 0.496 435 E N 0.661 120.786 120.200 -0.125 0.000 2.461 435 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 435 E C 0.571 177.090 176.600 -0.135 0.000 1.129 435 E CA 0.496 56.822 56.400 -0.124 0.000 0.902 435 E CB -0.142 29.501 29.700 -0.095 0.000 0.963 435 E HN 0.469 nan 8.360 nan 0.000 0.503 436 N N -0.854 117.751 118.700 -0.158 0.000 2.272 436 N HA 0.020 4.760 4.740 -0.000 0.000 0.228 436 N C -0.550 174.840 175.510 -0.201 0.000 1.206 436 N CA 0.256 53.218 53.050 -0.146 0.000 0.855 436 N CB 0.613 39.035 38.487 -0.108 0.000 1.248 436 N HN 0.012 nan 8.380 nan 0.000 0.476 437 Q N -0.164 119.468 119.800 -0.279 0.000 2.301 437 Q HA 0.528 4.868 4.340 -0.000 0.000 0.267 437 Q C -1.050 174.660 176.000 -0.483 0.000 1.035 437 Q CA -0.651 54.911 55.803 -0.401 0.000 0.856 437 Q CB 1.961 30.406 28.738 -0.488 0.000 1.337 437 Q HN -0.019 nan 8.270 nan 0.000 0.450 438 T N 1.555 115.766 114.554 -0.571 0.000 2.788 438 T HA 0.179 4.529 4.350 -0.000 0.000 0.296 438 T C -1.379 173.182 174.700 -0.232 0.000 1.009 438 T CA -0.473 61.372 62.100 -0.424 0.000 0.949 438 T CB 0.235 68.795 68.868 -0.513 0.000 0.946 438 T HN 0.336 nan 8.240 nan 0.000 0.453 439 Y N 4.994 125.122 120.300 -0.287 0.000 2.518 439 Y HA 0.467 5.017 4.550 -0.000 0.000 0.344 439 Y C -0.556 175.354 175.900 0.017 0.000 0.982 439 Y CA -2.210 55.819 58.100 -0.118 0.000 1.234 439 Y CB -0.158 38.228 38.460 -0.122 0.000 1.114 439 Y HN 0.574 nan 8.280 nan 0.000 0.515 440 I N 6.523 127.293 120.570 0.332 0.000 2.297 440 I HA 0.108 4.278 4.170 -0.000 0.000 0.291 440 I C -0.342 175.761 176.117 -0.023 0.000 1.033 440 I CA -0.618 60.768 61.300 0.144 0.000 1.253 440 I CB 1.099 39.187 38.000 0.146 0.000 1.396 440 I HN 0.466 nan 8.210 nan 0.000 0.476 441 Q N 4.802 124.401 119.800 -0.335 0.000 2.340 441 Q HA 0.187 4.527 4.340 -0.000 0.000 0.259 441 Q C 0.773 176.597 176.000 -0.293 0.000 0.964 441 Q CA -0.430 55.034 55.803 -0.564 0.000 0.900 441 Q CB 1.365 29.150 28.738 -1.587 0.000 1.228 441 Q HN 0.746 nan 8.270 nan 0.000 0.449 442 T N 1.432 115.934 114.554 -0.086 0.000 3.081 442 T HA 0.022 4.372 4.350 -0.000 0.000 0.255 442 T C 0.678 175.551 174.700 0.289 0.000 1.113 442 T CA -0.047 62.122 62.100 0.116 0.000 1.082 442 T CB -0.433 68.515 68.868 0.133 0.000 0.939 442 T HN 0.702 nan 8.240 nan 0.000 0.506 443 W N 2.893 124.102 121.300 -0.151 0.000 2.697 443 W HA -0.345 4.315 4.660 -0.000 0.000 0.190 443 W C -0.550 175.950 176.519 -0.032 0.000 0.643 443 W CA 1.255 58.572 57.345 -0.046 0.000 0.589 443 W CB -0.919 28.570 29.460 0.048 0.000 1.644 443 W HN 0.612 nan 8.180 nan 0.000 0.369 444 N N 1.124 119.547 118.700 -0.462 0.000 2.475 444 N HA 0.520 5.260 4.740 -0.000 0.000 0.272 444 N C -0.347 174.996 175.510 -0.277 0.000 1.482 444 N CA 0.391 53.165 53.050 -0.460 0.000 0.863 444 N CB 0.919 39.194 38.487 -0.354 0.000 1.400 444 N HN 0.976 nan 8.380 nan 0.000 0.489 445 G N -0.946 107.779 108.800 -0.125 0.000 2.339 445 G HA2 0.122 4.082 3.960 -0.000 0.000 0.381 445 G HA3 0.122 4.082 3.960 -0.000 0.000 0.381 445 G C -1.397 173.919 174.900 0.695 0.000 1.400 445 G CA -0.978 44.275 45.100 0.254 0.000 1.002 445 G HN 0.014 nan 8.290 nan 0.000 0.633 446 T N 3.404 118.291 114.554 0.555 0.000 2.761 446 T HA 0.546 4.896 4.350 -0.000 0.000 0.296 446 T C -2.127 172.691 174.700 0.195 0.000 0.934 446 T CA -0.333 61.882 62.100 0.193 0.000 1.091 446 T CB 1.239 69.887 68.868 -0.366 0.000 0.896 446 T HN 0.414 nan 8.240 nan 0.000 0.515 447 P HA 0.199 nan 4.420 nan 0.000 0.271 447 P C 0.193 177.737 177.300 0.407 0.000 1.216 447 P CA -0.450 62.857 63.100 0.344 0.000 0.776 447 P CB 0.805 32.607 31.700 0.170 0.000 0.881 448 L N 2.744 124.213 121.223 0.411 0.000 2.614 448 L HA 0.312 4.652 4.340 -0.000 0.000 0.185 448 L C 0.384 177.331 176.870 0.128 0.000 1.098 448 L CA 1.337 56.333 54.840 0.260 0.000 0.852 448 L CB -0.399 41.660 42.059 0.001 0.000 1.213 448 L HN 0.134 nan 8.230 nan 0.000 0.491 449 K N 1.276 121.715 120.400 0.064 0.000 2.168 449 K HA 0.316 4.636 4.320 -0.000 0.000 0.258 449 K C -0.495 176.239 176.600 0.224 0.000 1.010 449 K CA -0.561 55.810 56.287 0.139 0.000 0.929 449 K CB 0.431 33.020 32.500 0.149 0.000 0.998 449 K HN 0.155 nan 8.250 nan 0.000 0.479 450 R N 1.301 121.786 120.500 -0.024 0.000 2.539 450 R HA 0.275 4.615 4.340 -0.000 0.000 0.275 450 R C -0.230 176.171 176.300 0.168 0.000 1.077 450 R CA -0.669 55.356 56.100 -0.125 0.000 1.097 450 R CB -0.235 29.794 30.300 -0.452 0.000 1.018 450 R HN 0.294 nan 8.270 nan 0.000 0.483 451 L N -0.513 120.864 121.223 0.257 0.000 2.194 451 L HA 0.861 5.201 4.340 -0.000 0.000 0.248 451 L C 0.768 177.651 176.870 0.023 0.000 1.071 451 L CA -1.151 53.820 54.840 0.218 0.000 0.901 451 L CB -0.271 41.997 42.059 0.349 0.000 1.497 451 L HN 0.872 nan 8.230 nan 0.000 0.442 452 A N 0.265 123.057 122.820 -0.048 0.000 5.476 452 A HA -0.416 3.904 4.320 -0.000 0.000 0.327 452 A C 1.658 179.119 177.584 -0.205 0.000 1.778 452 A CA 2.046 53.819 52.037 -0.441 0.000 0.721 452 A CB -2.194 16.392 19.000 -0.690 0.000 1.388 452 A HN 1.143 nan 8.150 nan 0.000 0.397 453 N N 0.241 118.625 118.700 -0.528 0.000 2.061 453 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 453 N C 0.969 176.360 175.510 -0.199 0.000 1.030 453 N CA 2.290 55.058 53.050 -0.470 0.000 0.856 453 N CB -0.625 37.197 38.487 -1.109 0.000 1.023 453 N HN 0.588 nan 8.380 nan 0.000 0.424 454 D N -0.191 120.092 120.400 -0.195 0.000 2.403 454 D HA -0.074 4.566 4.640 -0.000 0.000 0.227 454 D C 0.462 176.721 176.300 -0.068 0.000 0.995 454 D CA 0.369 54.305 54.000 -0.106 0.000 0.928 454 D CB -0.212 40.563 40.800 -0.042 0.000 0.887 454 D HN 0.452 nan 8.370 nan 0.000 0.529 455 M N -0.210 119.378 119.600 -0.019 0.000 2.226 455 M HA 0.082 4.562 4.480 -0.000 0.000 0.324 455 M C 1.513 177.812 176.300 -0.002 0.000 1.112 455 M CA 0.054 55.356 55.300 0.003 0.000 1.176 455 M CB 1.262 33.903 32.600 0.067 0.000 1.430 455 M HN -0.307 nan 8.290 nan 0.000 0.462 456 K N 1.098 121.485 120.400 -0.022 0.000 2.225 456 K HA 0.245 4.565 4.320 -0.000 0.000 0.204 456 K C -0.257 176.337 176.600 -0.010 0.000 1.047 456 K CA 0.409 56.683 56.287 -0.021 0.000 0.970 456 K CB 0.609 33.081 32.500 -0.047 0.000 0.939 456 K HN 0.486 nan 8.250 nan 0.000 0.472 457 V N 0.467 120.366 119.914 -0.026 0.000 2.864 457 V HA 0.585 4.705 4.120 -0.000 0.000 0.314 457 V C -1.510 174.559 176.094 -0.042 0.000 1.073 457 V CA -0.753 61.532 62.300 -0.026 0.000 0.956 457 V CB 2.229 34.029 31.823 -0.039 0.000 1.023 457 V HN -0.083 nan 8.190 nan 0.000 0.435 458 V N 6.645 126.529 119.914 -0.051 0.000 2.811 458 V HA 0.256 4.376 4.120 -0.000 0.000 0.266 458 V C 0.603 176.653 176.094 -0.073 0.000 0.872 458 V CA -0.411 61.822 62.300 -0.112 0.000 0.992 458 V CB 0.908 32.568 31.823 -0.273 0.000 1.016 458 V HN 0.953 nan 8.190 nan 0.000 0.496 459 R N 0.386 120.861 120.500 -0.042 0.000 2.858 459 R HA 0.180 4.520 4.340 -0.000 0.000 0.228 459 R C 0.453 176.747 176.300 -0.010 0.000 1.471 459 R CA -0.270 55.820 56.100 -0.016 0.000 1.342 459 R CB -0.140 30.153 30.300 -0.011 0.000 1.152 459 R HN 0.385 nan 8.270 nan 0.000 0.521 460 M N 2.085 121.666 119.600 -0.032 0.000 2.250 460 M HA 0.140 4.620 4.480 -0.000 0.000 0.325 460 M C -1.932 174.385 176.300 0.029 0.000 1.084 460 M CA -2.728 52.567 55.300 -0.008 0.000 1.161 460 M CB 0.033 32.604 32.600 -0.048 0.000 1.481 460 M HN 0.021 nan 8.290 nan 0.000 0.449 461 P HA 0.045 nan 4.420 nan 0.000 0.261 461 P C 0.506 177.845 177.300 0.065 0.000 1.165 461 P CA 1.013 64.147 63.100 0.056 0.000 0.759 461 P CB 0.088 31.827 31.700 0.065 0.000 0.772 462 G N 1.774 110.608 108.800 0.057 0.000 2.337 462 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.290 462 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.290 462 G C 0.247 175.192 174.900 0.074 0.000 1.003 462 G CA 0.765 45.901 45.100 0.061 0.000 0.825 462 G HN 0.843 nan 8.290 nan 0.000 0.509 463 T N -1.288 113.314 114.554 0.080 0.000 3.041 463 T HA 0.536 4.886 4.350 -0.000 0.000 0.321 463 T C -0.066 174.691 174.700 0.095 0.000 1.184 463 T CA 0.567 62.729 62.100 0.104 0.000 1.050 463 T CB 1.611 70.575 68.868 0.159 0.000 1.159 463 T HN 0.729 nan 8.240 nan 0.000 0.469 464 T N 3.133 117.747 114.554 0.100 0.000 2.907 464 T HA 0.281 4.630 4.350 -0.000 0.000 0.298 464 T C 1.767 176.546 174.700 0.133 0.000 1.017 464 T CA 0.620 62.775 62.100 0.092 0.000 1.118 464 T CB 0.418 69.332 68.868 0.076 0.000 0.948 464 T HN 0.739 nan 8.240 nan 0.000 0.531 465 T N 6.478 121.096 114.554 0.106 0.000 2.567 465 T HA -0.135 4.215 4.350 -0.000 0.000 0.261 465 T C -0.957 173.879 174.700 0.227 0.000 1.123 465 T CA 2.235 64.422 62.100 0.145 0.000 1.166 465 T CB -1.277 67.647 68.868 0.095 0.000 0.860 465 T HN 0.618 nan 8.240 nan 0.000 0.436 466 P HA -0.025 nan 4.420 nan 0.000 0.215 466 P C 1.447 178.839 177.300 0.152 0.000 1.157 466 P CA 1.206 64.399 63.100 0.156 0.000 0.863 466 P CB -0.039 31.722 31.700 0.101 0.000 0.787 467 K N -1.262 119.220 120.400 0.137 0.000 2.147 467 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 467 K C 2.211 178.904 176.600 0.154 0.000 1.049 467 K CA 1.166 57.520 56.287 0.112 0.000 0.936 467 K CB -0.758 31.799 32.500 0.094 0.000 0.722 467 K HN 0.025 nan 8.250 nan 0.000 0.446 468 Y N 1.380 121.746 120.300 0.110 0.000 2.181 468 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 468 Y C 1.465 177.501 175.900 0.228 0.000 1.146 468 Y CA 1.810 60.007 58.100 0.162 0.000 1.164 468 Y CB 0.135 38.706 38.460 0.185 0.000 0.982 468 Y HN -0.026 nan 8.280 nan 0.000 0.515 469 K N 0.018 120.577 120.400 0.266 0.000 2.103 469 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 469 K C 2.238 178.845 176.600 0.012 0.000 1.052 469 K CA 1.212 57.648 56.287 0.248 0.000 0.945 469 K CB -0.254 32.487 32.500 0.402 0.000 0.722 469 K HN 0.306 nan 8.250 nan 0.000 0.443 470 R N 1.603 122.092 120.500 -0.019 0.000 2.091 470 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 470 R C 1.627 177.811 176.300 -0.194 0.000 1.136 470 R CA 1.756 57.775 56.100 -0.135 0.000 0.959 470 R CB -0.085 30.177 30.300 -0.064 0.000 0.856 470 R HN 0.095 nan 8.270 nan 0.000 0.437 471 N N -0.488 118.133 118.700 -0.132 0.000 2.376 471 N HA -0.086 4.654 4.740 -0.000 0.000 0.177 471 N C 1.226 176.597 175.510 -0.233 0.000 1.024 471 N CA 0.705 53.655 53.050 -0.166 0.000 0.893 471 N CB -0.228 38.190 38.487 -0.115 0.000 0.980 471 N HN 0.157 nan 8.380 nan 0.000 0.439 472 F N 2.134 121.879 119.950 -0.342 0.000 2.113 472 F HA -0.069 4.458 4.527 0.000 0.000 0.297 472 F C 2.212 177.751 175.800 -0.434 0.000 1.103 472 F CA 0.995 58.812 58.000 -0.304 0.000 1.248 472 F CB -0.396 38.537 39.000 -0.111 0.000 0.999 472 F HN 0.019 nan 8.300 nan 0.000 0.475 473 N N 0.588 118.991 118.700 -0.496 0.000 2.149 473 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 473 N C 2.010 177.191 175.510 -0.549 0.000 1.019 473 N CA 1.328 53.801 53.050 -0.961 0.000 0.857 473 N CB -0.198 37.442 38.487 -1.412 0.000 0.997 473 N HN 0.270 nan 8.380 nan 0.000 0.426 474 R N 0.145 120.400 120.500 -0.408 0.000 2.073 474 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 474 R C 1.996 178.109 176.300 -0.312 0.000 1.134 474 R CA 1.559 57.478 56.100 -0.302 0.000 0.952 474 R CB -0.327 29.842 30.300 -0.219 0.000 0.850 474 R HN 0.291 nan 8.270 nan 0.000 0.433 475 E N 0.580 120.565 120.200 -0.359 0.000 2.017 475 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 475 E C 1.856 177.965 176.600 -0.818 0.000 0.997 475 E CA 2.427 58.578 56.400 -0.414 0.000 0.804 475 E CB -0.431 29.027 29.700 -0.404 0.000 0.757 475 E HN 0.338 nan 8.360 nan 0.000 0.448 476 T N -1.519 112.382 114.554 -1.090 0.000 2.946 476 T HA -0.186 4.164 4.350 -0.000 0.000 0.271 476 T C 1.926 176.129 174.700 -0.828 0.000 1.104 476 T CA 1.743 62.842 62.100 -1.669 0.000 1.114 476 T CB -0.762 67.518 68.868 -0.980 0.000 0.867 476 T HN 0.221 nan 8.240 nan 0.000 0.513 477 S N 1.136 116.537 115.700 -0.499 0.000 2.470 477 S HA 0.079 4.549 4.470 -0.000 0.000 0.225 477 S C 2.097 176.580 174.600 -0.196 0.000 1.006 477 S CA -0.281 57.757 58.200 -0.271 0.000 0.934 477 S CB -0.391 62.672 63.200 -0.228 0.000 0.778 477 S HN 0.611 nan 8.310 nan 0.000 0.517 478 R N -0.339 120.038 120.500 -0.204 0.000 2.235 478 R HA 0.065 4.405 4.340 -0.000 0.000 0.213 478 R C -0.298 176.039 176.300 0.062 0.000 1.059 478 R CA 0.210 56.300 56.100 -0.017 0.000 0.997 478 R CB -0.127 30.267 30.300 0.156 0.000 0.884 478 R HN 0.437 nan 8.270 nan 0.000 0.462 479 W N 2.644 123.778 121.300 -0.276 0.000 2.565 479 W HA 0.013 4.673 4.660 -0.000 0.000 0.325 479 W C 0.725 177.068 176.519 -0.292 0.000 1.408 479 W CA -0.949 56.134 57.345 -0.438 0.000 1.350 479 W CB -0.091 29.118 29.460 -0.419 0.000 1.426 479 W HN 0.059 nan 8.180 nan 0.000 0.538 480 D N 1.694 122.043 120.400 -0.084 0.000 2.110 480 D HA -0.118 4.522 4.640 -0.000 0.000 0.202 480 D C -0.129 175.929 176.300 -0.404 0.000 0.975 480 D CA 1.650 55.492 54.000 -0.263 0.000 0.839 480 D CB 0.015 40.653 40.800 -0.269 0.000 0.996 480 D HN 0.208 nan 8.370 nan 0.000 0.464 481 Y N -0.518 119.760 120.300 -0.035 0.000 2.462 481 Y HA 0.461 5.011 4.550 -0.000 0.000 0.346 481 Y C -0.469 175.379 175.900 -0.087 0.000 0.976 481 Y CA -1.232 56.856 58.100 -0.019 0.000 1.044 481 Y CB 2.051 40.516 38.460 0.009 0.000 1.230 481 Y HN -0.227 nan 8.280 nan 0.000 0.455 482 L N 4.397 125.684 121.223 0.107 0.000 2.406 482 L HA 0.637 4.977 4.340 -0.000 0.000 0.272 482 L C -1.375 175.542 176.870 0.078 0.000 0.980 482 L CA -0.687 54.134 54.840 -0.031 0.000 0.831 482 L CB 0.970 43.012 42.059 -0.029 0.000 1.253 482 L HN 0.589 nan 8.230 nan 0.000 0.406 483 I N 3.607 124.228 120.570 0.085 0.000 2.441 483 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 483 I C 0.459 176.676 176.117 0.168 0.000 1.049 483 I CA 0.184 61.558 61.300 0.123 0.000 1.381 483 I CB 1.358 39.449 38.000 0.150 0.000 1.409 483 I HN 0.735 nan 8.210 nan 0.000 0.523 484 S N 7.039 122.769 115.700 0.051 0.000 2.537 484 S HA 0.559 5.029 4.470 -0.000 0.000 0.301 484 S C -2.012 172.420 174.600 -0.280 0.000 1.092 484 S CA -1.568 56.629 58.200 -0.005 0.000 1.048 484 S CB 1.664 64.872 63.200 0.012 0.000 1.053 484 S HN 0.356 nan 8.310 nan 0.000 0.501 485 P HA 0.247 nan 4.420 nan 0.000 0.244 485 P C -1.096 176.069 177.300 -0.224 0.000 1.191 485 P CA 0.245 63.132 63.100 -0.354 0.000 0.829 485 P CB -0.051 31.455 31.700 -0.322 0.000 1.008 486 N N -3.202 115.369 118.700 -0.215 0.000 3.049 486 N HA 0.216 4.956 4.740 -0.000 0.000 0.244 486 N C 0.167 175.569 175.510 -0.181 0.000 1.203 486 N CA -0.831 52.109 53.050 -0.183 0.000 0.945 486 N CB 0.465 38.856 38.487 -0.159 0.000 1.616 486 N HN -0.447 nan 8.380 nan 0.000 0.505 487 R N 0.340 120.744 120.500 -0.161 0.000 2.117 487 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 487 R C 1.531 177.733 176.300 -0.165 0.000 1.143 487 R CA 1.859 57.868 56.100 -0.153 0.000 0.968 487 R CB -0.850 29.373 30.300 -0.128 0.000 0.863 487 R HN 0.730 nan 8.270 nan 0.000 0.444 488 Y N -0.070 120.061 120.300 -0.281 0.000 2.069 488 Y HA -0.301 4.249 4.550 -0.000 0.000 0.278 488 Y C 2.331 178.013 175.900 -0.365 0.000 1.175 488 Y CA 2.376 60.313 58.100 -0.271 0.000 1.134 488 Y CB -0.695 37.623 38.460 -0.236 0.000 0.965 488 Y HN 0.080 nan 8.280 nan 0.000 0.498 489 S N -0.643 114.867 115.700 -0.316 0.000 2.368 489 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 489 S C 1.948 175.952 174.600 -0.992 0.000 1.030 489 S CA 1.663 59.390 58.200 -0.788 0.000 0.999 489 S CB -0.622 62.120 63.200 -0.763 0.000 0.844 489 S HN 0.648 nan 8.310 nan 0.000 0.459 490 T N 1.244 115.457 114.554 -0.569 0.000 2.684 490 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 490 T C 1.770 176.308 174.700 -0.271 0.000 1.036 490 T CA 1.546 63.453 62.100 -0.322 0.000 1.148 490 T CB -0.339 68.428 68.868 -0.168 0.000 0.863 490 T HN 0.306 nan 8.240 nan 0.000 0.436 491 E N 0.326 120.342 120.200 -0.306 0.000 2.204 491 E HA 0.015 4.365 4.350 -0.000 0.000 0.195 491 E C 1.932 178.336 176.600 -0.327 0.000 0.990 491 E CA 0.655 56.899 56.400 -0.259 0.000 0.821 491 E CB -0.219 29.337 29.700 -0.240 0.000 0.750 491 E HN 0.525 nan 8.360 nan 0.000 0.477 492 I N -0.558 119.699 120.570 -0.521 0.000 2.400 492 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 492 I C 1.425 177.289 176.117 -0.421 0.000 1.109 492 I CA 0.287 61.211 61.300 -0.627 0.000 1.425 492 I CB -0.166 37.193 38.000 -1.068 0.000 1.094 492 I HN 0.088 nan 8.210 nan 0.000 0.425 493 F N 1.367 121.041 119.950 -0.460 0.000 2.069 493 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 493 F C 2.722 178.359 175.800 -0.271 0.000 1.113 493 F CA 1.358 59.111 58.000 -0.411 0.000 1.214 493 F CB -1.365 37.541 39.000 -0.158 0.000 0.978 493 F HN 0.007 nan 8.300 nan 0.000 0.474 494 R N 0.080 120.594 120.500 0.022 0.000 2.140 494 R HA -0.236 4.104 4.340 -0.000 0.000 0.250 494 R C 2.546 178.787 176.300 -0.097 0.000 1.150 494 R CA 2.116 58.209 56.100 -0.012 0.000 0.966 494 R CB -0.504 29.775 30.300 -0.034 0.000 0.869 494 R HN 0.296 nan 8.270 nan 0.000 0.445 495 S N -0.964 114.626 115.700 -0.184 0.000 2.356 495 S HA 0.047 4.517 4.470 -0.000 0.000 0.219 495 S C 2.014 176.339 174.600 -0.458 0.000 1.036 495 S CA 0.682 58.723 58.200 -0.265 0.000 0.965 495 S CB -0.216 62.857 63.200 -0.212 0.000 0.864 495 S HN 0.508 nan 8.310 nan 0.000 0.471 496 A N 0.522 123.058 122.820 -0.473 0.000 1.908 496 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 496 A C 1.702 178.814 177.584 -0.788 0.000 1.181 496 A CA 1.297 52.940 52.037 -0.657 0.000 0.627 496 A CB -0.858 17.691 19.000 -0.752 0.000 0.818 496 A HN 0.704 nan 8.150 nan 0.000 0.445 497 F N -3.104 116.565 119.950 -0.468 0.000 2.639 497 F HA 0.127 4.654 4.527 0.000 0.000 0.302 497 F C 0.142 175.994 175.800 0.088 0.000 1.097 497 F CA -0.685 57.163 58.000 -0.253 0.000 1.294 497 F CB 0.267 39.190 39.000 -0.127 0.000 1.027 497 F HN 0.377 nan 8.300 nan 0.000 0.550 498 W N -0.881 120.442 121.300 0.037 0.000 3.207 498 W HA -0.257 4.403 4.660 -0.000 0.000 0.291 498 W C 0.339 176.857 176.519 -0.001 0.000 1.105 498 W CA 0.036 57.376 57.345 -0.009 0.000 0.612 498 W CB -1.926 27.506 29.460 -0.046 0.000 2.140 498 W HN -0.055 nan 8.180 nan 0.000 1.420 499 M N 0.971 120.692 119.600 0.200 0.000 2.245 499 M HA 0.050 4.530 4.480 -0.000 0.000 0.330 499 M C 0.663 177.021 176.300 0.097 0.000 1.098 499 M CA 1.118 56.512 55.300 0.157 0.000 1.172 499 M CB 0.115 32.834 32.600 0.199 0.000 1.467 499 M HN -0.169 nan 8.290 nan 0.000 0.454 500 D N 1.396 121.840 120.400 0.073 0.000 2.280 500 D HA 0.132 4.772 4.640 -0.000 0.000 0.236 500 D C 0.707 177.035 176.300 0.047 0.000 1.082 500 D CA -0.266 53.761 54.000 0.044 0.000 0.834 500 D CB 0.994 41.808 40.800 0.022 0.000 1.100 500 D HN 0.623 nan 8.370 nan 0.000 0.486 501 E N 1.917 122.139 120.200 0.037 0.000 2.284 501 E HA -0.283 4.067 4.350 -0.000 0.000 0.200 501 E C 1.320 177.947 176.600 0.045 0.000 1.008 501 E CA 1.151 57.575 56.400 0.039 0.000 0.829 501 E CB 0.231 29.940 29.700 0.015 0.000 0.744 501 E HN 0.545 nan 8.360 nan 0.000 0.491 502 E N 0.050 120.270 120.200 0.034 0.000 2.160 502 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 502 E C 1.887 178.521 176.600 0.055 0.000 0.991 502 E CA 0.934 57.355 56.400 0.036 0.000 0.810 502 E CB 0.103 29.812 29.700 0.014 0.000 0.742 502 E HN 0.209 nan 8.360 nan 0.000 0.466 503 R N -0.218 120.308 120.500 0.044 0.000 2.246 503 R HA 0.207 4.547 4.340 -0.000 0.000 0.199 503 R C 0.648 177.029 176.300 0.135 0.000 0.984 503 R CA -0.092 56.032 56.100 0.039 0.000 1.015 503 R CB 0.326 30.613 30.300 -0.021 0.000 0.930 503 R HN 0.128 nan 8.270 nan 0.000 0.475 504 I N 1.521 122.167 120.570 0.127 0.000 2.696 504 I HA 0.031 4.201 4.170 -0.000 0.000 0.284 504 I C -0.058 176.136 176.117 0.129 0.000 1.129 504 I CA 0.128 61.513 61.300 0.142 0.000 1.410 504 I CB 0.858 38.935 38.000 0.128 0.000 1.399 504 I HN 0.006 nan 8.210 nan 0.000 0.579 505 L N 6.164 127.453 121.223 0.110 0.000 2.454 505 L HA 0.295 4.635 4.340 -0.000 0.000 0.258 505 L C -0.216 176.628 176.870 -0.043 0.000 1.025 505 L CA -0.349 54.518 54.840 0.044 0.000 0.901 505 L CB 0.881 42.995 42.059 0.091 0.000 1.210 505 L HN 0.562 nan 8.230 nan 0.000 0.457 506 E N 4.552 124.704 120.200 -0.079 0.000 1.795 506 E HA 0.051 4.401 4.350 -0.000 0.000 0.261 506 E C 0.810 177.296 176.600 -0.190 0.000 1.238 506 E CA 0.174 56.497 56.400 -0.129 0.000 1.001 506 E CB 0.319 29.947 29.700 -0.120 0.000 1.065 506 E HN 0.619 nan 8.360 nan 0.000 0.418 507 I N -1.148 119.296 120.570 -0.209 0.000 4.390 507 I HA 0.363 4.533 4.170 -0.000 0.000 0.334 507 I C 0.551 176.566 176.117 -0.170 0.000 1.379 507 I CA -0.375 60.778 61.300 -0.246 0.000 1.197 507 I CB 0.480 38.255 38.000 -0.376 0.000 1.396 507 I HN 0.443 nan 8.210 nan 0.000 0.511 508 G N 1.698 110.385 108.800 -0.190 0.000 2.795 508 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.664 508 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.664 508 G C -1.267 173.548 174.900 -0.142 0.000 1.381 508 G CA -0.576 44.418 45.100 -0.176 0.000 0.853 508 G HN 0.255 nan 8.290 nan 0.000 0.545 509 Y N 0.994 121.328 120.300 0.056 0.000 2.326 509 Y HA 0.456 5.006 4.550 -0.000 0.000 0.337 509 Y C -0.834 175.087 175.900 0.036 0.000 1.023 509 Y CA -1.690 56.452 58.100 0.069 0.000 1.143 509 Y CB 1.563 40.081 38.460 0.097 0.000 1.183 509 Y HN 0.269 nan 8.280 nan 0.000 0.485 510 P HA -0.228 nan 4.420 nan 0.000 0.217 510 P C 0.985 178.268 177.300 -0.029 0.000 1.148 510 P CA 1.921 65.103 63.100 0.136 0.000 0.828 510 P CB 0.223 32.043 31.700 0.200 0.000 0.783 511 R N -1.381 119.067 120.500 -0.085 0.000 2.235 511 R HA 0.039 4.379 4.340 -0.000 0.000 0.213 511 R C 0.813 176.896 176.300 -0.362 0.000 1.059 511 R CA 1.041 56.870 56.100 -0.451 0.000 0.997 511 R CB -1.120 29.062 30.300 -0.197 0.000 0.884 511 R HN 0.087 nan 8.270 nan 0.000 0.462 512 N N 0.901 119.563 118.700 -0.063 0.000 2.378 512 N HA 0.018 4.758 4.740 -0.000 0.000 0.243 512 N C -0.405 175.129 175.510 0.039 0.000 1.137 512 N CA 0.108 53.184 53.050 0.042 0.000 0.862 512 N CB 0.574 39.158 38.487 0.161 0.000 1.116 512 N HN 0.220 nan 8.380 nan 0.000 0.499 513 D N -0.165 120.219 120.400 -0.027 0.000 2.084 513 D HA -0.103 4.537 4.640 -0.000 0.000 0.199 513 D C 2.139 178.512 176.300 0.123 0.000 0.981 513 D CA 1.035 55.082 54.000 0.078 0.000 0.841 513 D CB -0.171 40.721 40.800 0.153 0.000 0.997 513 D HN 0.124 nan 8.370 nan 0.000 0.454 514 V N 0.248 120.248 119.914 0.143 0.000 2.370 514 V HA -0.224 3.896 4.120 -0.000 0.000 0.252 514 V C 2.274 178.487 176.094 0.199 0.000 1.068 514 V CA 1.288 63.725 62.300 0.229 0.000 1.061 514 V CB -1.218 30.798 31.823 0.322 0.000 0.656 514 V HN 0.196 nan 8.190 nan 0.000 0.455 515 L N -0.389 120.934 121.223 0.167 0.000 2.784 515 L HA -0.024 4.316 4.340 -0.000 0.000 0.247 515 L C 1.605 178.569 176.870 0.155 0.000 1.162 515 L CA 0.631 55.578 54.840 0.178 0.000 0.881 515 L CB -0.235 41.945 42.059 0.202 0.000 1.032 515 L HN 0.375 nan 8.230 nan 0.000 0.446 516 V N -2.635 117.367 119.914 0.148 0.000 3.219 516 V HA 0.008 4.128 4.120 -0.000 0.000 0.214 516 V C 1.488 177.658 176.094 0.127 0.000 1.433 516 V CA 0.195 62.574 62.300 0.133 0.000 1.301 516 V CB 0.191 32.087 31.823 0.122 0.000 1.160 516 V HN 0.244 nan 8.190 nan 0.000 0.505 517 N N 1.157 119.940 118.700 0.138 0.000 2.251 517 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 517 N C 1.474 177.069 175.510 0.141 0.000 1.019 517 N CA 0.947 54.075 53.050 0.131 0.000 0.862 517 N CB -0.086 38.482 38.487 0.135 0.000 0.992 517 N HN 0.317 nan 8.380 nan 0.000 0.429 518 R N 0.512 121.125 120.500 0.188 0.000 2.466 518 R HA 0.378 4.718 4.340 -0.000 0.000 0.279 518 R C 0.875 177.314 176.300 0.231 0.000 0.976 518 R CA -0.084 56.163 56.100 0.245 0.000 1.081 518 R CB 0.183 30.723 30.300 0.399 0.000 1.215 518 R HN 0.107 nan 8.270 nan 0.000 0.546 519 A N 1.217 124.138 122.820 0.168 0.000 2.125 519 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 519 A C 1.349 178.998 177.584 0.109 0.000 1.156 519 A CA 1.247 53.364 52.037 0.133 0.000 0.671 519 A CB -0.039 19.027 19.000 0.111 0.000 0.794 519 A HN 0.191 nan 8.150 nan 0.000 0.459 520 N N -0.875 117.892 118.700 0.113 0.000 2.193 520 N HA 0.022 4.762 4.740 -0.000 0.000 0.210 520 N C -0.245 175.327 175.510 0.103 0.000 1.215 520 N CA -0.019 53.085 53.050 0.091 0.000 0.901 520 N CB 0.084 38.614 38.487 0.072 0.000 1.060 520 N HN 0.320 nan 8.380 nan 0.000 0.508 521 D N 2.371 122.856 120.400 0.142 0.000 2.483 521 D HA -0.075 4.565 4.640 -0.000 0.000 0.261 521 D C 1.185 177.586 176.300 0.169 0.000 1.318 521 D CA 0.308 54.405 54.000 0.162 0.000 1.201 521 D CB 0.377 41.307 40.800 0.217 0.000 1.127 521 D HN 0.042 nan 8.370 nan 0.000 0.519 522 Q N 2.144 122.011 119.800 0.112 0.000 2.077 522 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 522 Q C 1.610 177.670 176.000 0.101 0.000 0.989 522 Q CA 1.232 57.088 55.803 0.088 0.000 0.853 522 Q CB -0.068 28.708 28.738 0.063 0.000 0.907 522 Q HN 0.734 nan 8.270 nan 0.000 0.418 523 E N -0.600 119.667 120.200 0.113 0.000 2.209 523 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 523 E C 1.761 178.466 176.600 0.175 0.000 0.993 523 E CA 0.837 57.306 56.400 0.114 0.000 0.819 523 E CB -0.111 29.645 29.700 0.095 0.000 0.745 523 E HN 0.318 nan 8.360 nan 0.000 0.477 524 Y N 1.283 121.611 120.300 0.047 0.000 2.184 524 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 524 Y C 1.995 177.932 175.900 0.062 0.000 1.129 524 Y CA 1.203 59.335 58.100 0.054 0.000 1.144 524 Y CB -0.616 37.880 38.460 0.060 0.000 0.995 524 Y HN 0.001 nan 8.280 nan 0.000 0.513 525 L N 0.076 121.273 121.223 -0.042 0.000 2.021 525 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 525 L C 2.107 178.948 176.870 -0.049 0.000 1.074 525 L CA 1.902 56.668 54.840 -0.124 0.000 0.760 525 L CB -0.681 41.360 42.059 -0.030 0.000 0.889 525 L HN 0.156 nan 8.230 nan 0.000 0.433 526 D N -0.342 120.072 120.400 0.023 0.000 2.218 526 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 526 D C 2.130 178.464 176.300 0.057 0.000 0.976 526 D CA 0.975 54.998 54.000 0.040 0.000 0.853 526 D CB 0.010 40.842 40.800 0.052 0.000 0.939 526 D HN 0.450 nan 8.370 nan 0.000 0.481 527 E N -0.015 120.236 120.200 0.085 0.000 2.112 527 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 527 E C 2.292 178.962 176.600 0.117 0.000 0.979 527 E CA 0.222 56.694 56.400 0.120 0.000 0.814 527 E CB 0.170 29.972 29.700 0.171 0.000 0.762 527 E HN 0.294 nan 8.360 nan 0.000 0.460 528 I N 1.111 121.704 120.570 0.038 0.000 2.142 528 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 528 I C 2.428 178.581 176.117 0.060 0.000 1.078 528 I CA 1.333 62.648 61.300 0.025 0.000 1.343 528 I CB -0.264 37.670 38.000 -0.109 0.000 1.046 528 I HN 0.020 nan 8.210 nan 0.000 0.405 529 R N 0.371 120.883 120.500 0.019 0.000 2.096 529 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 529 R C 2.172 178.496 176.300 0.040 0.000 1.127 529 R CA 1.970 58.078 56.100 0.014 0.000 0.968 529 R CB -0.752 29.551 30.300 0.005 0.000 0.861 529 R HN 0.509 nan 8.270 nan 0.000 0.440 530 T N -3.104 111.489 114.554 0.066 0.000 3.100 530 T HA -0.042 4.308 4.350 -0.000 0.000 0.253 530 T C 1.359 176.114 174.700 0.092 0.000 1.118 530 T CA 0.571 62.709 62.100 0.064 0.000 1.058 530 T CB -0.081 68.822 68.868 0.058 0.000 0.953 530 T HN 0.314 nan 8.240 nan 0.000 0.515 531 H N -0.012 119.081 119.070 0.038 0.000 2.547 531 H HA 0.436 4.992 4.556 -0.000 0.000 0.266 531 H C 1.345 176.702 175.328 0.049 0.000 0.988 531 H CA 0.497 56.583 56.048 0.063 0.000 1.147 531 H CB -0.059 29.770 29.762 0.112 0.000 1.365 531 H HN 0.327 nan 8.280 nan 0.000 0.589 532 L N -0.735 120.528 121.223 0.068 0.000 3.086 532 L HA 0.140 4.480 4.340 -0.000 0.000 0.274 532 L C -0.153 176.708 176.870 -0.015 0.000 1.184 532 L CA -0.086 54.755 54.840 0.002 0.000 1.002 532 L CB 0.463 42.496 42.059 -0.043 0.000 1.383 532 L HN 0.214 nan 8.230 nan 0.000 0.582 533 N N 1.460 120.157 118.700 -0.004 0.000 2.727 533 N HA -0.152 4.588 4.740 -0.000 0.000 0.251 533 N C -0.492 175.018 175.510 0.001 0.000 1.040 533 N CA 0.752 53.801 53.050 -0.003 0.000 0.712 533 N CB -1.579 36.903 38.487 -0.009 0.000 0.912 533 N HN 0.298 nan 8.380 nan 0.000 0.545 534 L N 0.280 121.504 121.223 0.003 0.000 2.379 534 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 534 L C -1.364 175.515 176.870 0.014 0.000 1.084 534 L CA -1.680 53.163 54.840 0.004 0.000 0.802 534 L CB 0.317 42.373 42.059 -0.005 0.000 1.175 534 L HN -0.157 nan 8.230 nan 0.000 0.448 535 P HA 0.005 nan 4.420 nan 0.000 0.261 535 P C 0.195 177.505 177.300 0.015 0.000 1.183 535 P CA 0.249 63.364 63.100 0.026 0.000 0.761 535 P CB 0.518 32.242 31.700 0.040 0.000 0.785 536 S N 1.322 117.029 115.700 0.012 0.000 2.603 536 S HA -0.080 4.390 4.470 -0.000 0.000 0.229 536 S C 0.910 175.510 174.600 0.001 0.000 0.972 536 S CA 0.896 59.101 58.200 0.008 0.000 0.935 536 S CB -0.360 62.845 63.200 0.008 0.000 0.769 536 S HN 0.652 nan 8.310 nan 0.000 0.536 537 D N -0.480 119.919 120.400 -0.003 0.000 2.514 537 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 537 D C 0.041 176.319 176.300 -0.036 0.000 1.159 537 D CA -0.079 53.911 54.000 -0.016 0.000 0.823 537 D CB 0.350 41.142 40.800 -0.013 0.000 1.097 537 D HN 0.109 nan 8.370 nan 0.000 0.519 538 K N 0.693 121.077 120.400 -0.026 0.000 2.221 538 K HA 0.422 4.742 4.320 -0.000 0.000 0.243 538 K C -0.054 176.514 176.600 -0.054 0.000 0.968 538 K CA -0.610 55.645 56.287 -0.054 0.000 0.846 538 K CB 2.517 35.018 32.500 0.002 0.000 1.141 538 K HN -0.206 nan 8.250 nan 0.000 0.434 539 K N 0.671 120.996 120.400 -0.124 0.000 2.126 539 K HA 0.355 4.675 4.320 -0.000 0.000 0.257 539 K C -0.712 175.961 176.600 0.122 0.000 1.007 539 K CA -0.671 55.598 56.287 -0.029 0.000 0.928 539 K CB 1.222 33.654 32.500 -0.114 0.000 1.013 539 K HN 0.158 nan 8.250 nan 0.000 0.473 540 V N 3.798 123.795 119.914 0.138 0.000 2.357 540 V HA 0.337 4.457 4.120 -0.000 0.000 0.284 540 V C -0.112 176.032 176.094 0.083 0.000 1.018 540 V CA -0.708 61.649 62.300 0.096 0.000 0.841 540 V CB 1.017 32.866 31.823 0.044 0.000 0.991 540 V HN 0.577 nan 8.190 nan 0.000 0.437 541 I N 5.673 126.248 120.570 0.009 0.000 2.336 541 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 541 I C -0.047 176.005 176.117 -0.108 0.000 0.991 541 I CA -0.298 60.943 61.300 -0.098 0.000 1.227 541 I CB 1.597 39.450 38.000 -0.245 0.000 1.366 541 I HN 0.634 nan 8.210 nan 0.000 0.466 542 M N 7.784 127.325 119.600 -0.098 0.000 2.205 542 M HA 0.385 4.865 4.480 -0.000 0.000 0.344 542 M C -1.872 174.420 176.300 -0.013 0.000 1.085 542 M CA -0.450 54.813 55.300 -0.062 0.000 1.001 542 M CB 1.382 33.953 32.600 -0.049 0.000 1.626 542 M HN 0.520 nan 8.290 nan 0.000 0.442 543 Y N 4.514 124.731 120.300 -0.139 0.000 2.328 543 Y HA 0.722 5.272 4.550 -0.000 0.000 0.333 543 Y C -1.532 174.338 175.900 -0.051 0.000 0.958 543 Y CA -1.572 56.459 58.100 -0.117 0.000 1.167 543 Y CB 1.490 39.867 38.460 -0.138 0.000 1.151 543 Y HN 0.785 nan 8.280 nan 0.000 0.470 544 A N 9.045 131.781 122.820 -0.141 0.000 3.030 544 A HA 0.572 4.892 4.320 -0.000 0.000 0.335 544 A C -2.820 174.633 177.584 -0.218 0.000 1.089 544 A CA -1.587 50.335 52.037 -0.192 0.000 0.807 544 A CB -0.052 18.947 19.000 -0.000 0.000 1.099 544 A HN 0.544 nan 8.150 nan 0.000 0.474 545 P HA 0.241 nan 4.420 nan 0.000 0.278 545 P C 0.391 177.665 177.300 -0.044 0.000 1.270 545 P CA 0.359 63.333 63.100 -0.210 0.000 0.800 545 P CB 0.566 32.133 31.700 -0.222 0.000 1.142 546 T N -0.738 113.791 114.554 -0.042 0.000 2.916 546 T HA 0.407 4.757 4.350 -0.000 0.000 0.292 546 T C -0.957 173.735 174.700 -0.013 0.000 1.055 546 T CA -0.434 61.662 62.100 -0.006 0.000 1.009 546 T CB 0.395 69.139 68.868 -0.206 0.000 1.118 546 T HN 0.275 nan 8.240 nan 0.000 0.497 547 W N 2.092 123.404 121.300 0.020 0.000 2.210 547 W HA 0.587 5.247 4.660 0.000 0.000 0.330 547 W C 0.002 176.531 176.519 0.016 0.000 1.334 547 W CA -0.800 56.527 57.345 -0.030 0.000 1.227 547 W CB -0.523 28.860 29.460 -0.128 0.000 1.178 547 W HN 0.458 nan 8.180 nan 0.000 0.560 548 R N 0.990 121.596 120.500 0.178 0.000 2.912 548 R HA 0.342 4.682 4.340 -0.000 0.000 0.262 548 R C 0.091 176.460 176.300 0.115 0.000 1.057 548 R CA -0.834 55.347 56.100 0.135 0.000 0.981 548 R CB 1.998 32.378 30.300 0.132 0.000 1.201 548 R HN 0.383 nan 8.270 nan 0.000 0.484 562 L N 1.394 122.620 121.223 0.004 0.000 2.417 562 L HA 0.195 4.535 4.340 -0.000 0.000 0.268 562 L C 1.022 177.857 176.870 -0.059 0.000 1.158 562 L CA -0.436 54.398 54.840 -0.010 0.000 0.819 562 L CB 0.507 42.569 42.059 0.006 0.000 1.112 562 L HN 0.620 nan 8.230 nan 0.000 0.458 563 K N 1.946 122.283 120.400 -0.105 0.000 2.209 563 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 563 K C 1.499 178.015 176.600 -0.140 0.000 1.048 563 K CA 1.120 57.300 56.287 -0.178 0.000 0.940 563 K CB -0.210 31.917 32.500 -0.622 0.000 0.729 563 K HN 0.505 nan 8.250 nan 0.000 0.451 564 I N 0.322 120.757 120.570 -0.225 0.000 3.111 564 I HA -0.152 4.018 4.170 -0.000 0.000 0.272 564 I C -0.585 175.213 176.117 -0.532 0.000 1.268 564 I CA 0.352 61.294 61.300 -0.596 0.000 1.467 564 I CB 0.210 37.786 38.000 -0.706 0.000 1.087 564 I HN 0.257 nan 8.210 nan 0.000 0.467 565 D N 0.650 120.863 120.400 -0.312 0.000 4.044 565 D HA -0.199 4.441 4.640 -0.000 0.000 0.242 565 D C 0.719 176.890 176.300 -0.215 0.000 1.076 565 D CA 0.345 54.212 54.000 -0.221 0.000 1.171 565 D CB -0.872 39.770 40.800 -0.265 0.000 0.866 565 D HN 0.284 nan 8.370 nan 0.000 0.413 566 L N 1.604 122.706 121.223 -0.201 0.000 2.093 566 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 566 L C 2.154 178.883 176.870 -0.235 0.000 1.085 566 L CA 1.344 55.994 54.840 -0.317 0.000 0.755 566 L CB -0.177 41.505 42.059 -0.628 0.000 0.904 566 L HN 0.350 nan 8.230 nan 0.000 0.435 567 D N 0.117 120.498 120.400 -0.031 0.000 2.190 567 D HA -0.247 4.393 4.640 -0.000 0.000 0.200 567 D C 1.814 178.185 176.300 0.119 0.000 0.992 567 D CA 1.390 55.495 54.000 0.174 0.000 0.854 567 D CB 0.065 40.978 40.800 0.187 0.000 0.936 567 D HN 0.232 nan 8.370 nan 0.000 0.462 568 N N -0.898 117.825 118.700 0.038 0.000 2.305 568 N HA 0.028 4.768 4.740 -0.000 0.000 0.179 568 N C 1.888 177.381 175.510 -0.029 0.000 1.019 568 N CA 0.497 53.565 53.050 0.030 0.000 0.869 568 N CB -0.126 38.403 38.487 0.070 0.000 1.000 568 N HN 0.137 nan 8.380 nan 0.000 0.431 569 L N -0.316 120.870 121.223 -0.061 0.000 2.131 569 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 569 L C 1.920 178.810 176.870 0.034 0.000 1.092 569 L CA 1.005 55.831 54.840 -0.023 0.000 0.759 569 L CB -0.592 41.464 42.059 -0.005 0.000 0.903 569 L HN 0.306 nan 8.230 nan 0.000 0.435 570 Y N 1.281 121.399 120.300 -0.303 0.000 2.060 570 Y HA -0.272 4.278 4.550 -0.000 0.000 0.276 570 Y C 2.656 178.311 175.900 -0.408 0.000 1.127 570 Y CA 1.494 59.117 58.100 -0.795 0.000 1.104 570 Y CB -0.384 37.766 38.460 -0.517 0.000 0.983 570 Y HN -0.058 nan 8.280 nan 0.000 0.483 571 K N -0.312 119.968 120.400 -0.200 0.000 2.173 571 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 571 K C 1.940 178.438 176.600 -0.170 0.000 1.046 571 K CA 1.753 57.915 56.287 -0.208 0.000 0.929 571 K CB -0.032 32.422 32.500 -0.076 0.000 0.720 571 K HN 0.374 nan 8.250 nan 0.000 0.453 572 E N -0.076 120.049 120.200 -0.124 0.000 2.075 572 E HA 0.020 4.370 4.350 -0.000 0.000 0.190 572 E C 1.426 177.993 176.600 -0.055 0.000 0.969 572 E CA 0.801 57.150 56.400 -0.085 0.000 0.815 572 E CB 0.343 29.994 29.700 -0.080 0.000 0.776 572 E HN 0.246 nan 8.360 nan 0.000 0.457 573 L N -0.357 120.852 121.223 -0.023 0.000 3.014 573 L HA 0.339 4.679 4.340 -0.000 0.000 0.263 573 L C 1.700 178.673 176.870 0.171 0.000 1.207 573 L CA 0.023 54.952 54.840 0.149 0.000 1.017 573 L CB 0.643 42.819 42.059 0.195 0.000 1.360 573 L HN 0.037 nan 8.230 nan 0.000 0.560 574 G N 0.017 108.741 108.800 -0.126 0.000 2.443 574 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 574 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 574 G C 0.948 175.824 174.900 -0.041 0.000 1.131 574 G CA 0.623 45.582 45.100 -0.235 0.000 0.775 574 G HN 0.275 nan 8.290 nan 0.000 0.547 575 D N 0.543 120.915 120.400 -0.046 0.000 2.249 575 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 575 D C 1.435 177.703 176.300 -0.053 0.000 0.962 575 D CA 0.820 54.790 54.000 -0.049 0.000 0.860 575 D CB 0.121 40.882 40.800 -0.065 0.000 0.955 575 D HN 0.346 nan 8.370 nan 0.000 0.505 576 D N -1.438 118.918 120.400 -0.072 0.000 2.473 576 D HA 0.014 4.654 4.640 -0.000 0.000 0.242 576 D C 0.099 176.150 176.300 -0.416 0.000 1.106 576 D CA 0.086 53.902 54.000 -0.307 0.000 0.854 576 D CB 0.559 41.037 40.800 -0.535 0.000 1.192 576 D HN 0.203 nan 8.370 nan 0.000 0.503 577 Y N 0.327 120.678 120.300 0.085 0.000 2.524 577 Y HA 0.534 5.084 4.550 0.000 0.000 0.344 577 Y C -0.109 175.892 175.900 0.169 0.000 1.012 577 Y CA -1.184 56.969 58.100 0.088 0.000 1.068 577 Y CB 2.465 40.956 38.460 0.051 0.000 1.249 577 Y HN -0.329 nan 8.280 nan 0.000 0.468 578 V N 4.015 124.046 119.914 0.196 0.000 2.864 578 V HA 0.616 4.736 4.120 -0.000 0.000 0.314 578 V C -1.274 174.711 176.094 -0.183 0.000 1.073 578 V CA -1.033 61.261 62.300 -0.011 0.000 0.956 578 V CB 2.046 33.878 31.823 0.015 0.000 1.023 578 V HN 0.733 nan 8.190 nan 0.000 0.435 579 I N 6.064 126.349 120.570 -0.475 0.000 2.466 579 I HA 0.489 4.659 4.170 -0.000 0.000 0.289 579 I C -1.237 174.714 176.117 -0.277 0.000 1.026 579 I CA -0.775 60.298 61.300 -0.378 0.000 1.078 579 I CB 1.542 39.238 38.000 -0.507 0.000 1.249 579 I HN 0.568 nan 8.210 nan 0.000 0.429 580 L N 7.838 128.965 121.223 -0.161 0.000 2.290 580 L HA 0.385 4.725 4.340 -0.000 0.000 0.284 580 L C -0.665 176.159 176.870 -0.076 0.000 1.078 580 L CA -0.522 54.249 54.840 -0.115 0.000 0.815 580 L CB 0.996 43.001 42.059 -0.090 0.000 1.162 580 L HN 0.511 nan 8.230 nan 0.000 0.435 581 L N 4.896 126.076 121.223 -0.072 0.000 2.280 581 L HA 0.490 4.830 4.340 -0.000 0.000 0.287 581 L C 0.054 176.887 176.870 -0.062 0.000 1.023 581 L CA -0.364 54.444 54.840 -0.053 0.000 0.819 581 L CB 1.487 43.519 42.059 -0.045 0.000 1.212 581 L HN 0.570 nan 8.230 nan 0.000 0.420 582 R N 4.422 124.873 120.500 -0.081 0.000 2.335 582 R HA 0.470 4.810 4.340 -0.000 0.000 0.302 582 R C -0.224 176.040 176.300 -0.059 0.000 1.147 582 R CA -0.384 55.689 56.100 -0.046 0.000 1.111 582 R CB 0.572 30.866 30.300 -0.010 0.000 1.122 582 R HN 0.571 nan 8.270 nan 0.000 0.557 583 M N 0.704 120.282 119.600 -0.037 0.000 2.311 583 M HA 0.298 4.778 4.480 -0.000 0.000 0.214 583 M C 0.297 176.645 176.300 0.080 0.000 0.868 583 M CA -0.409 54.886 55.300 -0.007 0.000 1.766 583 M CB -0.334 32.261 32.600 -0.008 0.000 1.121 583 M HN 0.427 nan 8.290 nan 0.000 0.870 584 H N 0.357 119.430 119.070 0.004 0.000 2.466 584 H HA 0.165 4.721 4.556 0.000 0.000 0.338 584 H C 0.270 175.595 175.328 -0.005 0.000 1.091 584 H CA -0.313 55.746 56.048 0.017 0.000 1.207 584 H CB 1.375 31.153 29.762 0.026 0.000 1.466 584 H HN 0.636 nan 8.280 nan 0.000 0.493 585 Y N 3.937 123.921 120.300 -0.526 0.000 2.219 585 Y HA -0.254 4.296 4.550 -0.000 0.000 0.283 585 Y C 1.340 177.161 175.900 -0.131 0.000 1.191 585 Y CA 1.513 59.437 58.100 -0.293 0.000 1.199 585 Y CB -0.358 37.904 38.460 -0.330 0.000 0.972 585 Y HN 0.529 nan 8.280 nan 0.000 0.527 586 L N -0.214 120.405 121.223 -1.006 0.000 2.341 586 L HA 0.001 4.341 4.340 -0.000 0.000 0.214 586 L C 2.195 178.918 176.870 -0.244 0.000 1.115 586 L CA 0.644 55.025 54.840 -0.764 0.000 0.820 586 L CB -0.132 41.523 42.059 -0.673 0.000 0.944 586 L HN 0.381 nan 8.230 nan 0.000 0.452 587 I N -1.735 118.777 120.570 -0.095 0.000 3.228 587 I HA -0.159 4.011 4.170 -0.000 0.000 0.279 587 I C 2.566 178.667 176.117 -0.026 0.000 1.221 587 I CA 0.353 61.640 61.300 -0.022 0.000 1.458 587 I CB 0.227 38.252 38.000 0.041 0.000 1.105 587 I HN 0.133 nan 8.210 nan 0.000 0.445 588 S N 2.420 118.095 115.700 -0.042 0.000 2.356 588 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 588 S C 1.541 176.134 174.600 -0.013 0.000 1.032 588 S CA 1.855 60.044 58.200 -0.018 0.000 1.005 588 S CB -0.312 62.884 63.200 -0.007 0.000 0.867 588 S HN 0.569 nan 8.310 nan 0.000 0.449 589 N N 1.106 119.790 118.700 -0.025 0.000 2.375 589 N HA 0.267 5.007 4.740 -0.000 0.000 0.220 589 N C 0.283 175.786 175.510 -0.012 0.000 1.170 589 N CA 0.618 53.662 53.050 -0.010 0.000 0.833 589 N CB 0.084 38.572 38.487 0.003 0.000 1.069 589 N HN 0.391 nan 8.380 nan 0.000 0.479 590 A N -0.267 122.545 122.820 -0.012 0.000 2.508 590 A HA 0.329 4.649 4.320 -0.000 0.000 0.250 590 A C 0.379 177.970 177.584 0.011 0.000 1.208 590 A CA -0.405 51.631 52.037 -0.002 0.000 0.960 590 A CB 0.249 19.245 19.000 -0.007 0.000 1.099 590 A HN 0.246 nan 8.150 nan 0.000 0.542 591 L N 1.701 122.932 121.223 0.014 0.000 2.312 591 L HA 0.206 4.546 4.340 -0.000 0.000 0.287 591 L C -0.452 176.440 176.870 0.035 0.000 1.091 591 L CA -0.480 54.377 54.840 0.029 0.000 0.846 591 L CB 0.723 42.797 42.059 0.025 0.000 1.219 591 L HN 0.107 nan 8.230 nan 0.000 0.439 592 D N 4.461 124.885 120.400 0.040 0.000 2.545 592 D HA 0.073 4.713 4.640 -0.000 0.000 0.227 592 D C 0.702 177.036 176.300 0.057 0.000 1.150 592 D CA 0.011 54.030 54.000 0.032 0.000 1.046 592 D CB 0.399 41.209 40.800 0.016 0.000 1.098 592 D HN 0.386 nan 8.370 nan 0.000 0.502 593 L N 1.840 123.107 121.223 0.074 0.000 2.930 593 L HA 0.081 4.421 4.340 -0.000 0.000 0.250 593 L C 0.431 177.330 176.870 0.048 0.000 1.320 593 L CA -0.013 54.916 54.840 0.148 0.000 1.163 593 L CB -0.718 41.414 42.059 0.121 0.000 1.542 593 L HN 0.057 nan 8.230 nan 0.000 0.428 594 S N 0.263 115.925 115.700 -0.064 0.000 2.499 594 S HA 0.514 4.984 4.470 -0.000 0.000 0.279 594 S C 1.150 175.528 174.600 -0.370 0.000 1.219 594 S CA 0.178 58.289 58.200 -0.148 0.000 1.062 594 S CB 1.591 64.727 63.200 -0.106 0.000 0.978 594 S HN 0.683 nan 8.310 nan 0.000 0.489 595 G N 1.532 110.131 108.800 -0.335 0.000 2.157 595 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 595 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 595 G C 0.050 174.537 174.900 -0.688 0.000 0.979 595 G CA 0.123 44.935 45.100 -0.481 0.000 0.650 595 G HN 0.699 nan 8.290 nan 0.000 0.529 596 Y N 0.922 121.116 120.300 -0.177 0.000 2.563 596 Y HA 0.257 4.807 4.550 -0.000 0.000 0.250 596 Y C 1.136 177.025 175.900 -0.018 0.000 1.126 596 Y CA -0.610 57.381 58.100 -0.182 0.000 1.231 596 Y CB 0.192 38.596 38.460 -0.093 0.000 1.288 596 Y HN 0.468 nan 8.280 nan 0.000 0.537 597 E N 1.097 121.346 120.200 0.081 0.000 2.502 597 E HA -0.127 4.223 4.350 -0.000 0.000 0.261 597 E C -0.051 176.623 176.600 0.123 0.000 0.974 597 E CA 0.489 56.935 56.400 0.077 0.000 0.936 597 E CB 0.363 30.082 29.700 0.032 0.000 0.926 597 E HN 0.272 nan 8.360 nan 0.000 0.459 598 N N 0.449 119.218 118.700 0.114 0.000 2.948 598 N HA -0.234 4.506 4.740 -0.000 0.000 0.239 598 N C -0.321 175.339 175.510 0.251 0.000 0.954 598 N CA 1.471 54.605 53.050 0.140 0.000 0.941 598 N CB -1.326 37.239 38.487 0.130 0.000 1.101 598 N HN 0.635 nan 8.380 nan 0.000 0.579 599 F N -0.601 119.396 119.950 0.079 0.000 2.334 599 F HA 0.559 5.086 4.527 -0.000 0.000 0.269 599 F C 0.086 175.905 175.800 0.031 0.000 0.879 599 F CA 0.901 58.959 58.000 0.098 0.000 1.102 599 F CB -0.142 38.971 39.000 0.187 0.000 1.032 599 F HN -0.005 nan 8.300 nan 0.000 0.782 600 A N 2.532 125.262 122.820 -0.149 0.000 2.249 600 A HA 0.644 4.964 4.320 -0.000 0.000 0.314 600 A C -1.118 176.399 177.584 -0.112 0.000 1.290 600 A CA -0.392 51.473 52.037 -0.286 0.000 0.893 600 A CB -0.140 18.747 19.000 -0.189 0.000 1.165 600 A HN 0.193 nan 8.150 nan 0.000 0.530 601 I N 2.898 123.386 120.570 -0.136 0.000 2.359 601 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 601 I C -0.103 175.973 176.117 -0.068 0.000 1.018 601 I CA -0.764 60.490 61.300 -0.076 0.000 1.173 601 I CB 0.852 38.803 38.000 -0.081 0.000 1.326 601 I HN 0.589 nan 8.210 nan 0.000 0.462 602 D N 5.007 125.385 120.400 -0.038 0.000 2.488 602 D HA 0.049 4.689 4.640 -0.000 0.000 0.238 602 D C 0.263 176.548 176.300 -0.024 0.000 1.138 602 D CA 0.655 54.640 54.000 -0.025 0.000 0.873 602 D CB 1.663 42.460 40.800 -0.005 0.000 1.183 602 D HN 0.342 nan 8.370 nan 0.000 0.458 603 V N 2.844 122.746 119.914 -0.020 0.000 3.590 603 V HA 0.004 4.124 4.120 -0.000 0.000 0.389 603 V C 1.281 177.398 176.094 0.040 0.000 1.545 603 V CA 0.164 62.454 62.300 -0.017 0.000 1.448 603 V CB 0.035 31.799 31.823 -0.098 0.000 1.105 603 V HN 0.562 nan 8.190 nan 0.000 0.537 604 S N 1.159 116.879 115.700 0.032 0.000 2.355 604 S HA -0.058 4.412 4.470 -0.000 0.000 0.222 604 S C 1.380 176.017 174.600 0.062 0.000 1.031 604 S CA 1.637 59.858 58.200 0.035 0.000 0.993 604 S CB -0.191 63.019 63.200 0.017 0.000 0.859 604 S HN 0.731 nan 8.310 nan 0.000 0.453 605 N N 0.546 119.290 118.700 0.074 0.000 2.362 605 N HA 0.115 4.855 4.740 -0.000 0.000 0.204 605 N C -0.269 175.310 175.510 0.115 0.000 1.166 605 N CA -0.005 53.086 53.050 0.070 0.000 0.831 605 N CB 0.000 38.517 38.487 0.050 0.000 1.008 605 N HN 0.487 nan 8.380 nan 0.000 0.472 606 Y N 0.766 121.072 120.300 0.011 0.000 2.314 606 Y HA 0.009 4.559 4.550 -0.000 0.000 0.334 606 Y C 1.381 177.295 175.900 0.023 0.000 1.266 606 Y CA 0.115 58.231 58.100 0.026 0.000 1.391 606 Y CB 0.783 39.256 38.460 0.022 0.000 1.306 606 Y HN -0.158 nan 8.280 nan 0.000 0.558 607 N N 0.671 119.054 118.700 -0.529 0.000 2.324 607 N HA -0.070 4.670 4.740 -0.000 0.000 0.192 607 N C -0.738 174.635 175.510 -0.228 0.000 1.046 607 N CA 0.855 53.722 53.050 -0.306 0.000 0.898 607 N CB -0.095 38.234 38.487 -0.264 0.000 1.079 607 N HN 0.602 nan 8.380 nan 0.000 0.456 608 D N 1.135 121.318 120.400 -0.361 0.000 2.352 608 D HA 0.010 4.650 4.640 -0.000 0.000 0.245 608 D C 0.848 177.192 176.300 0.075 0.000 1.224 608 D CA 0.014 53.973 54.000 -0.068 0.000 0.879 608 D CB 1.113 41.926 40.800 0.022 0.000 1.057 608 D HN -0.082 nan 8.370 nan 0.000 0.491 609 V N 3.678 123.591 119.914 -0.001 0.000 2.759 609 V HA -0.176 3.944 4.120 -0.000 0.000 0.256 609 V C 2.059 177.877 176.094 -0.462 0.000 1.080 609 V CA 1.527 63.728 62.300 -0.165 0.000 1.101 609 V CB 0.032 31.712 31.823 -0.238 0.000 0.698 609 V HN 0.485 nan 8.190 nan 0.000 0.477 610 S N -0.339 115.208 115.700 -0.255 0.000 2.402 610 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 610 S C 1.738 176.342 174.600 0.007 0.000 1.021 610 S CA 1.476 59.569 58.200 -0.179 0.000 0.974 610 S CB -0.162 63.022 63.200 -0.027 0.000 0.800 610 S HN 0.730 nan 8.310 nan 0.000 0.484 611 E N 1.095 121.347 120.200 0.087 0.000 2.072 611 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 611 E C 1.972 178.613 176.600 0.069 0.000 0.985 611 E CA 0.794 57.262 56.400 0.113 0.000 0.801 611 E CB -0.277 29.547 29.700 0.207 0.000 0.750 611 E HN 0.413 nan 8.360 nan 0.000 0.452 612 L N 0.228 121.480 121.223 0.049 0.000 2.013 612 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 612 L C 2.384 179.372 176.870 0.197 0.000 1.073 612 L CA 1.013 55.858 54.840 0.008 0.000 0.753 612 L CB -0.525 41.500 42.059 -0.056 0.000 0.890 612 L HN 0.135 nan 8.230 nan 0.000 0.432 613 F N 0.043 120.077 119.950 0.140 0.000 2.171 613 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 613 F C 2.414 178.345 175.800 0.218 0.000 1.090 613 F CA 0.870 59.020 58.000 0.250 0.000 1.293 613 F CB -1.043 38.161 39.000 0.340 0.000 1.013 613 F HN 0.002 nan 8.300 nan 0.000 0.486 614 L N -0.052 121.357 121.223 0.309 0.000 2.131 614 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 614 L C 1.926 178.868 176.870 0.121 0.000 1.092 614 L CA 1.016 55.962 54.840 0.177 0.000 0.759 614 L CB -0.453 41.650 42.059 0.074 0.000 0.903 614 L HN 0.178 nan 8.230 nan 0.000 0.435 615 I N -5.330 115.303 120.570 0.105 0.000 3.928 615 I HA 0.179 4.349 4.170 -0.000 0.000 0.335 615 I C 0.562 176.741 176.117 0.103 0.000 1.325 615 I CA -0.012 61.327 61.300 0.064 0.000 1.107 615 I CB 0.224 38.227 38.000 0.005 0.000 1.014 615 I HN -0.159 nan 8.210 nan 0.000 0.400 616 S N 1.700 117.511 115.700 0.185 0.000 2.457 616 S HA 0.260 4.730 4.470 -0.000 0.000 0.289 616 S C 0.570 175.315 174.600 0.241 0.000 1.163 616 S CA -0.452 57.866 58.200 0.197 0.000 1.078 616 S CB 0.971 64.303 63.200 0.220 0.000 0.987 616 S HN 0.307 nan 8.310 nan 0.000 0.482 617 D N 1.063 121.570 120.400 0.180 0.000 2.249 617 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 617 D C 0.771 177.204 176.300 0.221 0.000 0.962 617 D CA 0.724 54.835 54.000 0.185 0.000 0.860 617 D CB 0.378 41.281 40.800 0.172 0.000 0.955 617 D HN 0.678 nan 8.370 nan 0.000 0.505 618 C N -1.334 118.085 119.300 0.198 0.000 3.321 618 C HA 0.720 5.180 4.460 -0.000 0.000 0.329 618 C C -1.332 173.627 174.990 -0.053 0.000 1.394 618 C CA -1.218 57.921 59.018 0.203 0.000 1.291 618 C CB 1.080 28.954 27.740 0.223 0.000 1.606 618 C HN 0.088 nan 8.230 nan 0.000 0.463 619 L N 1.785 122.872 121.223 -0.226 0.000 2.365 619 L HA 0.756 5.096 4.340 -0.000 0.000 0.273 619 L C -0.978 175.745 176.870 -0.245 0.000 1.000 619 L CA -0.961 53.590 54.840 -0.481 0.000 0.819 619 L CB 1.543 42.939 42.059 -1.106 0.000 1.284 619 L HN 0.790 nan 8.230 nan 0.000 0.418 620 I N 3.922 124.397 120.570 -0.157 0.000 2.339 620 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 620 I C 0.115 176.270 176.117 0.064 0.000 0.994 620 I CA -0.028 61.225 61.300 -0.078 0.000 1.191 620 I CB 1.748 39.665 38.000 -0.137 0.000 1.343 620 I HN 0.563 nan 8.210 nan 0.000 0.458 621 T N 2.711 117.247 114.554 -0.030 0.000 2.591 621 T HA 0.485 4.835 4.350 -0.000 0.000 0.274 621 T C -0.765 174.022 174.700 0.145 0.000 0.945 621 T CA -0.098 62.052 62.100 0.083 0.000 1.087 621 T CB 1.646 70.516 68.868 0.003 0.000 1.416 621 T HN 0.749 nan 8.240 nan 0.000 0.514 622 D N -0.944 119.486 120.400 0.050 0.000 2.756 622 D HA 0.196 4.836 4.640 -0.000 0.000 0.148 622 D C -0.745 175.508 176.300 -0.078 0.000 1.444 622 D CA 0.008 53.911 54.000 -0.162 0.000 1.556 622 D CB 0.074 40.363 40.800 -0.852 0.000 1.646 622 D HN 0.605 nan 8.370 nan 0.000 0.205 623 Y N 0.519 120.790 120.300 -0.049 0.000 2.919 623 Y HA 0.698 5.248 4.550 0.000 0.000 0.341 623 Y C -0.050 175.756 175.900 -0.156 0.000 1.045 623 Y CA -1.023 56.949 58.100 -0.213 0.000 1.218 623 Y CB 1.197 39.458 38.460 -0.332 0.000 1.137 623 Y HN 0.134 nan 8.280 nan 0.000 0.577 624 S N 0.578 116.293 115.700 0.024 0.000 2.564 624 S HA 0.281 4.750 4.470 -0.000 0.000 0.274 624 S C 0.696 175.346 174.600 0.082 0.000 1.124 624 S CA -0.217 58.019 58.200 0.060 0.000 0.869 624 S CB 1.560 64.805 63.200 0.076 0.000 1.105 624 S HN 0.537 nan 8.310 nan 0.000 0.472 625 S N 2.339 118.164 115.700 0.209 0.000 2.562 625 S HA -0.039 4.431 4.470 -0.000 0.000 0.221 625 S C 1.809 176.601 174.600 0.319 0.000 0.975 625 S CA 0.870 59.286 58.200 0.360 0.000 0.918 625 S CB -0.714 62.758 63.200 0.453 0.000 0.772 625 S HN 1.368 nan 8.310 nan 0.000 0.531 626 V N 1.094 121.150 119.914 0.236 0.000 2.913 626 V HA -0.048 4.072 4.120 -0.000 0.000 0.260 626 V C 2.312 178.484 176.094 0.130 0.000 1.098 626 V CA 1.558 64.028 62.300 0.282 0.000 1.121 626 V CB -1.334 30.708 31.823 0.365 0.000 0.714 626 V HN 0.753 nan 8.190 nan 0.000 0.487 627 M N -1.318 118.279 119.600 -0.005 0.000 2.374 627 M HA 0.019 4.499 4.480 -0.000 0.000 0.264 627 M C 1.849 178.169 176.300 0.034 0.000 1.067 627 M CA 1.996 57.256 55.300 -0.066 0.000 1.103 627 M CB -0.718 31.825 32.600 -0.096 0.000 1.402 627 M HN 0.300 nan 8.290 nan 0.000 0.444 628 F N 1.553 121.651 119.950 0.246 0.000 2.219 628 F HA 0.011 4.538 4.527 -0.000 0.000 0.294 628 F C 2.135 178.051 175.800 0.193 0.000 1.086 628 F CA 0.915 59.013 58.000 0.163 0.000 1.330 628 F CB -0.826 38.155 39.000 -0.032 0.000 1.047 628 F HN 0.170 nan 8.300 nan 0.000 0.495 629 D N -0.458 120.186 120.400 0.406 0.000 2.104 629 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 629 D C 2.047 178.496 176.300 0.248 0.000 0.994 629 D CA 1.537 55.763 54.000 0.377 0.000 0.830 629 D CB -0.837 40.281 40.800 0.531 0.000 0.959 629 D HN 0.283 nan 8.370 nan 0.000 0.452 630 Y N 1.767 121.990 120.300 -0.129 0.000 2.274 630 Y HA -0.077 4.473 4.550 -0.000 0.000 0.290 630 Y C 2.356 178.229 175.900 -0.045 0.000 1.145 630 Y CA 1.611 59.484 58.100 -0.379 0.000 1.203 630 Y CB -0.527 37.492 38.460 -0.735 0.000 0.984 630 Y HN -0.046 nan 8.280 nan 0.000 0.533 631 G N 0.476 109.344 108.800 0.114 0.000 2.462 631 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 631 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 631 G C 1.669 176.697 174.900 0.213 0.000 1.121 631 G CA 1.186 46.423 45.100 0.228 0.000 0.758 631 G HN 0.530 nan 8.290 nan 0.000 0.559 632 I N 0.180 120.846 120.570 0.160 0.000 2.502 632 I HA -0.150 4.020 4.170 -0.000 0.000 0.258 632 I C 2.259 178.515 176.117 0.230 0.000 1.172 632 I CA 0.701 62.129 61.300 0.213 0.000 1.430 632 I CB -0.129 37.959 38.000 0.146 0.000 1.086 632 I HN 0.168 nan 8.210 nan 0.000 0.440 633 L N 0.026 121.251 121.223 0.004 0.000 2.509 633 L HA 0.033 4.373 4.340 -0.000 0.000 0.222 633 L C 1.031 177.847 176.870 -0.090 0.000 1.123 633 L CA 0.287 55.076 54.840 -0.085 0.000 0.856 633 L CB -0.141 41.754 42.059 -0.273 0.000 0.985 633 L HN 0.183 nan 8.230 nan 0.000 0.456 634 K N -0.020 120.356 120.400 -0.041 0.000 3.209 634 K HA -0.203 4.117 4.320 -0.000 0.000 0.289 634 K C 0.208 176.767 176.600 -0.069 0.000 1.191 634 K CA 0.539 56.816 56.287 -0.017 0.000 0.851 634 K CB -0.817 31.649 32.500 -0.055 0.000 1.242 634 K HN 0.229 nan 8.250 nan 0.000 0.480 635 R N 0.270 120.672 120.500 -0.164 0.000 2.549 635 R HA 0.339 4.679 4.340 -0.000 0.000 0.259 635 R C -2.407 173.863 176.300 -0.050 0.000 1.095 635 R CA -1.750 54.294 56.100 -0.093 0.000 1.148 635 R CB 0.293 30.534 30.300 -0.099 0.000 1.181 635 R HN -0.129 nan 8.270 nan 0.000 0.571 636 P HA 0.134 nan 4.420 nan 0.000 0.278 636 P C -1.362 175.847 177.300 -0.151 0.000 1.238 636 P CA -0.307 62.713 63.100 -0.133 0.000 0.794 636 P CB 0.873 32.501 31.700 -0.121 0.000 0.955 637 Q N 1.264 120.789 119.800 -0.458 0.000 2.377 637 Q HA 0.589 4.929 4.340 -0.000 0.000 0.271 637 Q C -1.150 174.233 176.000 -1.028 0.000 1.077 637 Q CA -0.506 54.938 55.803 -0.598 0.000 0.820 637 Q CB 1.877 30.215 28.738 -0.668 0.000 1.347 637 Q HN 0.353 nan 8.270 nan 0.000 0.444 638 F N 1.266 120.799 119.950 -0.695 0.000 2.467 638 F HA 0.463 4.990 4.527 -0.000 0.000 0.336 638 F C -0.684 174.746 175.800 -0.617 0.000 1.123 638 F CA -0.760 56.941 58.000 -0.498 0.000 0.964 638 F CB 1.045 39.896 39.000 -0.248 0.000 1.136 638 F HN 0.410 nan 8.300 nan 0.000 0.447 639 F N 4.022 124.036 119.950 0.106 0.000 2.313 639 F HA 0.257 4.784 4.527 0.000 0.000 0.369 639 F C -0.246 175.703 175.800 0.249 0.000 1.109 639 F CA -0.851 57.219 58.000 0.117 0.000 1.132 639 F CB 0.561 39.565 39.000 0.007 0.000 1.291 639 F HN 0.360 nan 8.300 nan 0.000 0.496 640 F N 3.895 123.961 119.950 0.193 0.000 2.406 640 F HA 0.613 5.140 4.527 0.000 0.000 0.358 640 F C 0.107 176.024 175.800 0.195 0.000 1.161 640 F CA -0.623 57.487 58.000 0.183 0.000 1.185 640 F CB 0.225 39.241 39.000 0.028 0.000 1.421 640 F HN 0.486 nan 8.300 nan 0.000 0.576 641 A N 6.502 129.284 122.820 -0.063 0.000 3.079 641 A HA 0.202 4.522 4.320 -0.000 0.000 0.315 641 A C 0.318 177.742 177.584 -0.267 0.000 1.334 641 A CA -0.654 51.260 52.037 -0.206 0.000 1.048 641 A CB -0.904 18.216 19.000 0.200 0.000 1.156 641 A HN 0.949 nan 8.150 nan 0.000 0.523 642 Y N 0.604 120.541 120.300 -0.604 0.000 2.224 642 Y HA -0.119 4.431 4.550 -0.000 0.000 0.289 642 Y C 0.967 176.793 175.900 -0.123 0.000 1.146 642 Y CA 0.929 58.803 58.100 -0.376 0.000 1.182 642 Y CB -0.548 37.627 38.460 -0.476 0.000 0.983 642 Y HN 0.518 nan 8.280 nan 0.000 0.524 643 D N 0.498 120.571 120.400 -0.545 0.000 2.889 643 D HA 0.040 4.680 4.640 -0.000 0.000 0.243 643 D C 0.999 177.210 176.300 -0.148 0.000 1.270 643 D CA -0.154 53.697 54.000 -0.247 0.000 0.838 643 D CB -0.676 39.974 40.800 -0.249 0.000 1.040 643 D HN 0.599 nan 8.370 nan 0.000 0.480 644 I N 0.523 121.048 120.570 -0.075 0.000 3.251 644 I HA -0.149 4.021 4.170 -0.000 0.000 0.277 644 I C 1.139 177.246 176.117 -0.016 0.000 1.268 644 I CA 0.511 61.776 61.300 -0.058 0.000 1.449 644 I CB 0.334 38.358 38.000 0.039 0.000 1.083 644 I HN 0.001 nan 8.210 nan 0.000 0.464 645 D N 1.022 121.428 120.400 0.011 0.000 2.110 645 D HA -0.194 4.446 4.640 -0.000 0.000 0.202 645 D C 1.168 177.483 176.300 0.025 0.000 0.975 645 D CA 0.798 54.810 54.000 0.020 0.000 0.839 645 D CB -0.509 40.310 40.800 0.032 0.000 0.996 645 D HN 0.286 nan 8.370 nan 0.000 0.464 646 K N -0.293 120.137 120.400 0.051 0.000 2.706 646 K HA 0.007 4.327 4.320 -0.000 0.000 0.217 646 K C -0.359 176.303 176.600 0.104 0.000 1.019 646 K CA -0.035 56.288 56.287 0.059 0.000 1.181 646 K CB -0.174 32.369 32.500 0.073 0.000 0.940 646 K HN 0.180 nan 8.250 nan 0.000 0.491 647 Y N 1.235 121.437 120.300 -0.164 0.000 2.480 647 Y HA 0.070 4.620 4.550 -0.000 0.000 0.356 647 Y C -0.679 175.065 175.900 -0.261 0.000 0.922 647 Y CA -1.344 56.604 58.100 -0.253 0.000 1.146 647 Y CB -0.048 38.175 38.460 -0.395 0.000 1.185 647 Y HN 0.212 nan 8.280 nan 0.000 0.624 648 D N 0.527 120.843 120.400 -0.140 0.000 2.772 648 D HA -0.274 4.366 4.640 -0.000 0.000 0.233 648 D C 0.779 177.007 176.300 -0.119 0.000 1.143 648 D CA 1.375 55.285 54.000 -0.150 0.000 0.700 648 D CB -0.754 39.919 40.800 -0.212 0.000 1.076 648 D HN 0.633 nan 8.370 nan 0.000 0.430 649 K N -1.771 118.582 120.400 -0.079 0.000 1.902 649 K HA -0.246 4.074 4.320 -0.000 0.000 0.144 649 K C 1.029 177.582 176.600 -0.077 0.000 0.912 649 K CA 2.177 58.428 56.287 -0.060 0.000 0.315 649 K CB -1.650 30.820 32.500 -0.049 0.000 0.723 649 K HN 0.340 nan 8.250 nan 0.000 0.785 650 G N 1.913 110.669 108.800 -0.074 0.000 2.621 650 G HA2 0.407 4.367 3.960 -0.000 0.000 0.306 650 G HA3 0.407 4.367 3.960 -0.000 0.000 0.306 650 G C -0.460 174.364 174.900 -0.127 0.000 0.893 650 G CA -0.288 44.765 45.100 -0.077 0.000 1.486 650 G HN 0.361 nan 8.290 nan 0.000 0.477 651 L N 2.588 123.689 121.223 -0.204 0.000 2.281 651 L HA 0.450 4.790 4.340 -0.000 0.000 0.285 651 L C 1.135 177.817 176.870 -0.313 0.000 1.074 651 L CA -0.848 53.797 54.840 -0.324 0.000 0.817 651 L CB 0.767 42.505 42.059 -0.535 0.000 1.168 651 L HN 0.427 nan 8.230 nan 0.000 0.434 652 R N 3.360 123.721 120.500 -0.231 0.000 2.334 652 R HA 0.120 4.460 4.340 -0.000 0.000 0.216 652 R C 1.446 177.649 176.300 -0.162 0.000 0.905 652 R CA 0.489 56.500 56.100 -0.148 0.000 1.064 652 R CB 0.364 30.603 30.300 -0.101 0.000 1.046 652 R HN 0.953 nan 8.270 nan 0.000 0.508 653 G N 0.738 109.382 108.800 -0.261 0.000 3.028 653 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.205 653 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.205 653 G C -0.224 174.766 174.900 0.150 0.000 1.182 653 G CA 0.279 45.279 45.100 -0.168 0.000 0.860 653 G HN 0.024 nan 8.290 nan 0.000 0.507 654 F N -0.508 119.350 119.950 -0.153 0.000 2.496 654 F HA 0.391 4.918 4.527 0.000 0.000 0.341 654 F C 0.477 176.288 175.800 0.019 0.000 1.134 654 F CA -2.608 55.361 58.000 -0.053 0.000 0.968 654 F CB 0.968 39.979 39.000 0.019 0.000 1.205 654 F HN 0.048 nan 8.300 nan 0.000 0.436 655 Y N 1.227 121.691 120.300 0.274 0.000 2.332 655 Y HA -0.253 4.297 4.550 0.000 0.000 0.283 655 Y C 1.083 177.183 175.900 0.334 0.000 1.186 655 Y CA 1.207 59.426 58.100 0.198 0.000 1.266 655 Y CB -0.703 37.816 38.460 0.099 0.000 0.973 655 Y HN 0.481 nan 8.280 nan 0.000 0.548 656 M N -2.450 117.479 119.600 0.549 0.000 2.727 656 M HA 0.396 4.876 4.480 -0.000 0.000 0.300 656 M C -0.592 175.934 176.300 0.376 0.000 1.246 656 M CA -1.097 54.489 55.300 0.477 0.000 0.835 656 M CB 0.947 33.842 32.600 0.492 0.000 1.755 656 M HN -0.282 nan 8.290 nan 0.000 0.473 657 N N 0.929 119.803 118.700 0.291 0.000 2.415 657 N HA 0.063 4.803 4.740 -0.000 0.000 0.250 657 N C -0.513 175.141 175.510 0.239 0.000 1.127 657 N CA 0.087 53.275 53.050 0.230 0.000 0.945 657 N CB 0.217 38.795 38.487 0.152 0.000 1.196 657 N HN 0.852 nan 8.380 nan 0.000 0.499 658 Y N 4.125 124.522 120.300 0.161 0.000 2.314 658 Y HA -0.024 4.526 4.550 -0.000 0.000 0.293 658 Y C 1.928 177.841 175.900 0.022 0.000 1.129 658 Y CA 1.320 59.494 58.100 0.124 0.000 1.201 658 Y CB 0.247 38.890 38.460 0.305 0.000 0.999 658 Y HN 0.555 nan 8.280 nan 0.000 0.541 659 M N -0.264 119.380 119.600 0.074 0.000 2.419 659 M HA -0.014 4.466 4.480 -0.000 0.000 0.264 659 M C 1.718 177.977 176.300 -0.067 0.000 1.082 659 M CA 1.234 56.518 55.300 -0.026 0.000 1.119 659 M CB 0.090 32.718 32.600 0.047 0.000 1.398 659 M HN 0.259 nan 8.290 nan 0.000 0.453 660 E N -0.146 120.039 120.200 -0.026 0.000 2.067 660 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 660 E C -0.451 176.142 176.600 -0.011 0.000 0.950 660 E CA 0.604 57.000 56.400 -0.006 0.000 0.872 660 E CB 0.365 30.084 29.700 0.033 0.000 0.877 660 E HN 0.378 nan 8.360 nan 0.000 0.470 661 D N 2.106 122.525 120.400 0.031 0.000 2.485 661 D HA 0.243 4.883 4.640 -0.000 0.000 0.221 661 D C -0.186 176.158 176.300 0.074 0.000 1.112 661 D CA -0.259 53.789 54.000 0.080 0.000 0.911 661 D CB 0.246 41.135 40.800 0.148 0.000 1.019 661 D HN 0.205 nan 8.370 nan 0.000 0.516 662 L N -1.637 119.541 121.223 -0.074 0.000 2.469 662 L HA 0.665 5.005 4.340 -0.000 0.000 0.256 662 L C -2.469 174.277 176.870 -0.206 0.000 1.006 662 L CA -2.456 52.233 54.840 -0.251 0.000 0.832 662 L CB 2.401 44.034 42.059 -0.709 0.000 1.421 662 L HN -0.251 nan 8.230 nan 0.000 0.410 663 P HA 0.186 nan 4.420 nan 0.000 0.249 663 P C 0.290 177.469 177.300 -0.202 0.000 1.241 663 P CA 0.412 63.387 63.100 -0.210 0.000 0.781 663 P CB 0.273 31.712 31.700 -0.435 0.000 1.088 664 G N -0.567 108.138 108.800 -0.160 0.000 2.687 664 G HA2 0.543 4.503 3.960 -0.000 0.000 0.291 664 G HA3 0.543 4.503 3.960 -0.000 0.000 0.291 664 G C -3.449 171.268 174.900 -0.304 0.000 1.420 664 G CA -1.592 43.117 45.100 -0.651 0.000 0.796 664 G HN -0.330 nan 8.290 nan 0.000 0.485 665 P HA 0.384 nan 4.420 nan 0.000 0.275 665 P C -0.405 176.876 177.300 -0.031 0.000 1.227 665 P CA -0.212 62.806 63.100 -0.137 0.000 0.781 665 P CB 0.960 32.574 31.700 -0.143 0.000 0.906 666 I N 3.246 123.762 120.570 -0.090 0.000 2.331 666 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 666 I C -0.285 175.778 176.117 -0.091 0.000 0.998 666 I CA -0.394 60.912 61.300 0.009 0.000 1.267 666 I CB 0.330 38.320 38.000 -0.016 0.000 1.386 666 I HN 0.283 nan 8.210 nan 0.000 0.476 667 Y N 3.341 123.783 120.300 0.237 0.000 2.376 667 Y HA 0.243 4.793 4.550 -0.000 0.000 0.340 667 Y C 1.202 177.277 175.900 0.291 0.000 0.965 667 Y CA -0.787 57.465 58.100 0.255 0.000 1.078 667 Y CB 2.119 40.742 38.460 0.270 0.000 1.193 667 Y HN 0.618 nan 8.280 nan 0.000 0.452 668 T N -2.395 112.410 114.554 0.418 0.000 2.990 668 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 668 T C 0.202 175.139 174.700 0.395 0.000 1.041 668 T CA -0.065 62.212 62.100 0.295 0.000 1.010 668 T CB 0.333 69.317 68.868 0.194 0.000 1.003 668 T HN 0.555 nan 8.240 nan 0.000 0.499 669 E N 2.371 122.842 120.200 0.451 0.000 2.212 669 E HA 0.301 4.651 4.350 -0.000 0.000 0.268 669 E C -2.642 174.070 176.600 0.187 0.000 0.902 669 E CA -2.353 54.279 56.400 0.387 0.000 0.779 669 E CB 2.580 32.482 29.700 0.337 0.000 1.172 669 E HN -0.027 nan 8.360 nan 0.000 0.409 670 P HA 0.114 nan 4.420 nan 0.000 0.255 670 P C 0.294 177.120 177.300 -0.789 0.000 1.248 670 P CA 0.273 62.880 63.100 -0.822 0.000 0.807 670 P CB -0.138 30.869 31.700 -1.154 0.000 1.150 671 Y N 0.036 120.195 120.300 -0.235 0.000 2.314 671 Y HA 0.186 4.736 4.550 -0.000 0.000 0.294 671 Y C 2.717 178.471 175.900 -0.243 0.000 1.119 671 Y CA 1.567 59.545 58.100 -0.203 0.000 1.179 671 Y CB -1.171 37.228 38.460 -0.101 0.000 1.025 671 Y HN -0.018 nan 8.280 nan 0.000 0.541 672 G N -0.411 108.302 108.800 -0.145 0.000 2.623 672 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.214 672 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.214 672 G C 1.607 176.092 174.900 -0.692 0.000 1.138 672 G CA 0.065 45.031 45.100 -0.224 0.000 0.794 672 G HN 0.337 nan 8.290 nan 0.000 0.535 673 L N 0.559 121.124 121.223 -1.097 0.000 2.046 673 L HA -0.040 4.300 4.340 -0.000 0.000 0.208 673 L C 3.048 179.499 176.870 -0.698 0.000 1.077 673 L CA 1.683 55.830 54.840 -1.154 0.000 0.747 673 L CB -0.314 41.195 42.059 -0.916 0.000 0.896 673 L HN 0.306 nan 8.230 nan 0.000 0.432 674 A N 0.175 122.669 122.820 -0.544 0.000 1.855 674 A HA -0.195 4.125 4.320 -0.000 0.000 0.215 674 A C 2.212 179.626 177.584 -0.285 0.000 1.191 674 A CA 1.535 53.329 52.037 -0.405 0.000 0.613 674 A CB -0.386 18.433 19.000 -0.302 0.000 0.829 674 A HN 0.344 nan 8.150 nan 0.000 0.442 675 K N -0.231 120.052 120.400 -0.196 0.000 2.009 675 K HA -0.211 4.108 4.320 -0.000 0.000 0.210 675 K C 1.903 178.455 176.600 -0.081 0.000 1.049 675 K CA 1.764 57.991 56.287 -0.100 0.000 0.929 675 K CB -0.589 31.885 32.500 -0.044 0.000 0.714 675 K HN 0.613 nan 8.250 nan 0.000 0.440 676 E N 1.103 121.253 120.200 -0.083 0.000 2.097 676 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 676 E C 1.769 178.352 176.600 -0.029 0.000 1.000 676 E CA 0.853 57.273 56.400 0.033 0.000 0.804 676 E CB -0.168 29.635 29.700 0.171 0.000 0.740 676 E HN 0.073 nan 8.360 nan 0.000 0.454 677 L N 0.504 121.565 121.223 -0.271 0.000 2.551 677 L HA 0.020 4.360 4.340 -0.000 0.000 0.228 677 L C 1.668 178.391 176.870 -0.244 0.000 1.153 677 L CA 1.294 55.865 54.840 -0.448 0.000 0.851 677 L CB -0.147 41.438 42.059 -0.791 0.000 0.959 677 L HN 0.011 nan 8.230 nan 0.000 0.451 678 K N -0.451 119.899 120.400 -0.084 0.000 2.147 678 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 678 K C 0.414 177.115 176.600 0.168 0.000 1.049 678 K CA 0.924 57.255 56.287 0.073 0.000 0.936 678 K CB 0.001 32.522 32.500 0.035 0.000 0.722 678 K HN 0.240 nan 8.250 nan 0.000 0.446 679 N N 0.144 118.917 118.700 0.121 0.000 2.531 679 N HA 0.114 4.854 4.740 -0.000 0.000 0.268 679 N C 0.022 175.626 175.510 0.156 0.000 1.023 679 N CA -0.147 52.984 53.050 0.135 0.000 0.896 679 N CB 0.955 39.498 38.487 0.093 0.000 1.233 679 N HN -0.097 nan 8.380 nan 0.000 0.512 680 L N 1.822 123.159 121.223 0.191 0.000 2.217 680 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 680 L C 0.532 177.499 176.870 0.161 0.000 1.107 680 L CA 1.022 55.983 54.840 0.202 0.000 0.783 680 L CB 0.055 42.247 42.059 0.222 0.000 0.919 680 L HN 0.574 nan 8.230 nan 0.000 0.442 681 D N -0.675 119.800 120.400 0.124 0.000 2.234 681 D HA -0.161 4.479 4.640 -0.000 0.000 0.205 681 D C 2.014 178.372 176.300 0.096 0.000 0.962 681 D CA 0.561 54.619 54.000 0.096 0.000 0.855 681 D CB 0.098 40.940 40.800 0.071 0.000 0.951 681 D HN 0.121 nan 8.370 nan 0.000 0.500 682 K N 0.781 121.245 120.400 0.107 0.000 2.097 682 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 682 K C 1.635 178.322 176.600 0.144 0.000 1.050 682 K CA 0.835 57.186 56.287 0.107 0.000 0.938 682 K CB 0.077 32.641 32.500 0.106 0.000 0.718 682 K HN -0.028 nan 8.250 nan 0.000 0.442 683 V N 1.137 121.160 119.914 0.181 0.000 2.358 683 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 683 V C 2.454 178.670 176.094 0.202 0.000 1.047 683 V CA 1.973 64.405 62.300 0.221 0.000 1.035 683 V CB -0.603 31.327 31.823 0.179 0.000 0.658 683 V HN 0.416 nan 8.190 nan 0.000 0.452 684 Q N -0.009 119.867 119.800 0.127 0.000 2.061 684 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 684 Q C 2.329 178.388 176.000 0.100 0.000 0.984 684 Q CA 2.036 57.896 55.803 0.095 0.000 0.846 684 Q CB -0.201 28.579 28.738 0.070 0.000 0.902 684 Q HN 0.685 nan 8.270 nan 0.000 0.421 685 Q N -0.503 119.347 119.800 0.084 0.000 2.049 685 Q HA -0.183 4.157 4.340 -0.000 0.000 0.198 685 Q C 2.078 178.094 176.000 0.027 0.000 0.971 685 Q CA 1.286 57.118 55.803 0.048 0.000 0.833 685 Q CB -0.135 28.624 28.738 0.035 0.000 0.896 685 Q HN 0.493 nan 8.270 nan 0.000 0.434 686 Q N -0.474 119.350 119.800 0.041 0.000 2.368 686 Q HA -0.174 4.166 4.340 -0.000 0.000 0.210 686 Q C 0.144 175.933 176.000 -0.352 0.000 0.982 686 Q CA 1.184 56.925 55.803 -0.103 0.000 0.884 686 Q CB 0.273 29.000 28.738 -0.019 0.000 0.933 686 Q HN 0.420 nan 8.270 nan 0.000 0.460 687 Y N -2.366 117.916 120.300 -0.031 0.000 2.717 687 Y HA 0.131 4.681 4.550 -0.000 0.000 0.250 687 Y C 1.348 177.233 175.900 -0.026 0.000 1.149 687 Y CA -0.374 57.700 58.100 -0.043 0.000 1.211 687 Y CB 0.538 38.945 38.460 -0.088 0.000 1.289 687 Y HN 0.019 nan 8.280 nan 0.000 0.552 688 Q N 1.262 121.112 119.800 0.083 0.000 2.170 688 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 688 Q C 1.531 177.562 176.000 0.052 0.000 0.976 688 Q CA 1.970 57.808 55.803 0.059 0.000 0.858 688 Q CB 0.135 28.891 28.738 0.031 0.000 0.907 688 Q HN 0.537 nan 8.270 nan 0.000 0.433 689 E N -0.385 119.833 120.200 0.031 0.000 2.047 689 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 689 E C 1.953 178.593 176.600 0.067 0.000 0.987 689 E CA 0.936 57.354 56.400 0.030 0.000 0.799 689 E CB -0.029 29.670 29.700 -0.002 0.000 0.752 689 E HN 0.254 nan 8.360 nan 0.000 0.449 690 K N 0.587 121.034 120.400 0.078 0.000 2.097 690 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 690 K C 2.204 178.910 176.600 0.177 0.000 1.049 690 K CA 0.809 57.173 56.287 0.130 0.000 0.933 690 K CB -0.115 32.484 32.500 0.166 0.000 0.717 690 K HN 0.146 nan 8.250 nan 0.000 0.442 691 I N 1.510 122.173 120.570 0.156 0.000 2.113 691 I HA -0.310 3.860 4.170 -0.000 0.000 0.238 691 I C 1.790 178.054 176.117 0.245 0.000 1.070 691 I CA 1.380 62.776 61.300 0.160 0.000 1.332 691 I CB -0.272 37.784 38.000 0.094 0.000 1.044 691 I HN 0.166 nan 8.210 nan 0.000 0.402 692 D N 1.041 121.542 120.400 0.169 0.000 2.123 692 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 692 D C 2.175 178.607 176.300 0.220 0.000 0.992 692 D CA 1.579 55.679 54.000 0.167 0.000 0.833 692 D CB -0.239 40.605 40.800 0.073 0.000 0.954 692 D HN 0.377 nan 8.370 nan 0.000 0.455 693 A N 0.201 123.136 122.820 0.191 0.000 1.978 693 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 693 A C 2.074 179.791 177.584 0.222 0.000 1.170 693 A CA 0.948 53.084 52.037 0.165 0.000 0.636 693 A CB -0.846 18.238 19.000 0.140 0.000 0.810 693 A HN 0.209 nan 8.150 nan 0.000 0.448 694 F N -1.333 118.719 119.950 0.171 0.000 2.098 694 F HA -0.108 4.419 4.527 -0.000 0.000 0.294 694 F C 2.145 178.115 175.800 0.283 0.000 1.107 694 F CA 1.716 59.885 58.000 0.281 0.000 1.234 694 F CB -0.615 38.543 39.000 0.263 0.000 1.002 694 F HN 0.376 nan 8.300 nan 0.000 0.472 695 Y N 0.945 121.414 120.300 0.281 0.000 2.241 695 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 695 Y C 2.035 177.949 175.900 0.023 0.000 1.166 695 Y CA 2.147 60.331 58.100 0.141 0.000 1.203 695 Y CB -0.453 38.080 38.460 0.121 0.000 0.977 695 Y HN 0.086 nan 8.280 nan 0.000 0.529 696 D N -0.672 119.835 120.400 0.179 0.000 2.323 696 D HA -0.065 4.575 4.640 -0.000 0.000 0.209 696 D C 1.987 178.193 176.300 -0.157 0.000 0.973 696 D CA 0.622 54.656 54.000 0.057 0.000 0.874 696 D CB -0.044 40.810 40.800 0.089 0.000 0.930 696 D HN 0.437 nan 8.370 nan 0.000 0.521 697 R N -0.555 119.755 120.500 -0.316 0.000 2.103 697 R HA 0.024 4.364 4.340 -0.000 0.000 0.212 697 R C 1.335 177.163 176.300 -0.786 0.000 1.107 697 R CA 0.547 56.260 56.100 -0.646 0.000 1.025 697 R CB 0.163 29.844 30.300 -1.031 0.000 0.929 697 R HN 0.001 nan 8.270 nan 0.000 0.456 698 F N -1.434 118.270 119.950 -0.409 0.000 2.717 698 F HA 0.191 4.718 4.527 -0.000 0.000 0.297 698 F C 1.325 176.903 175.800 -0.370 0.000 1.113 698 F CA -0.260 57.466 58.000 -0.457 0.000 1.319 698 F CB 0.705 39.338 39.000 -0.611 0.000 1.097 698 F HN 0.040 nan 8.300 nan 0.000 0.595 699 C N -0.840 118.273 119.300 -0.312 0.000 3.491 699 C HA 0.151 4.611 4.460 -0.000 0.000 0.298 699 C C 2.110 176.714 174.990 -0.644 0.000 1.424 699 C CA 0.114 58.852 59.018 -0.467 0.000 1.772 699 C CB -1.151 26.233 27.740 -0.593 0.000 2.447 699 C HN 0.404 nan 8.230 nan 0.000 0.670 700 S N 0.231 115.646 115.700 -0.475 0.000 2.701 700 S HA 0.108 4.578 4.470 -0.000 0.000 0.220 700 S C 0.837 175.344 174.600 -0.155 0.000 0.954 700 S CA 0.385 58.421 58.200 -0.274 0.000 0.936 700 S CB -0.340 62.780 63.200 -0.132 0.000 0.777 700 S HN 0.383 nan 8.310 nan 0.000 0.518 701 V N -0.190 119.619 119.914 -0.174 0.000 3.497 701 V HA 0.245 4.365 4.120 -0.000 0.000 0.272 701 V C 0.153 176.183 176.094 -0.107 0.000 1.474 701 V CA -0.197 62.025 62.300 -0.130 0.000 1.025 701 V CB 0.125 31.858 31.823 -0.150 0.000 0.820 701 V HN 0.391 nan 8.190 nan 0.000 0.437 702 D N 2.199 122.539 120.400 -0.100 0.000 2.344 702 D HA 0.123 4.763 4.640 -0.000 0.000 0.253 702 D C 0.349 176.648 176.300 -0.002 0.000 1.255 702 D CA 0.206 54.180 54.000 -0.043 0.000 0.894 702 D CB 1.035 41.829 40.800 -0.011 0.000 1.067 702 D HN 0.199 nan 8.370 nan 0.000 0.492 703 N N 1.064 119.765 118.700 0.001 0.000 2.325 703 N HA 0.056 4.796 4.740 -0.000 0.000 0.182 703 N C 1.488 177.029 175.510 0.052 0.000 1.088 703 N CA 0.445 53.510 53.050 0.025 0.000 0.879 703 N CB 0.666 39.155 38.487 0.005 0.000 0.983 703 N HN 0.642 nan 8.380 nan 0.000 0.471 704 G N 0.918 109.753 108.800 0.058 0.000 2.189 704 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 704 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 704 G C 0.920 175.870 174.900 0.084 0.000 0.975 704 G CA 0.658 45.807 45.100 0.082 0.000 0.644 704 G HN 0.386 nan 8.290 nan 0.000 0.537 705 K N 0.016 120.451 120.400 0.059 0.000 2.374 705 K HA 0.529 4.849 4.320 -0.000 0.000 0.196 705 K C 2.660 179.285 176.600 0.041 0.000 1.023 705 K CA 0.566 56.887 56.287 0.056 0.000 1.103 705 K CB 0.076 32.605 32.500 0.048 0.000 0.848 705 K HN 0.422 nan 8.250 nan 0.000 0.528 706 A N 1.089 123.935 122.820 0.044 0.000 1.865 706 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 706 A C 2.161 179.770 177.584 0.041 0.000 1.191 706 A CA 1.935 54.000 52.037 0.047 0.000 0.623 706 A CB -0.679 18.354 19.000 0.056 0.000 0.826 706 A HN 0.182 nan 8.150 nan 0.000 0.444 707 S N -0.796 114.931 115.700 0.045 0.000 2.380 707 S HA -0.293 4.177 4.470 -0.000 0.000 0.229 707 S C 2.126 176.474 174.600 -0.420 0.000 1.043 707 S CA 1.735 59.925 58.200 -0.017 0.000 1.038 707 S CB -0.371 62.920 63.200 0.151 0.000 0.872 707 S HN 0.689 nan 8.310 nan 0.000 0.456 708 Q N -0.432 119.077 119.800 -0.484 0.000 1.948 708 Q HA -0.226 4.114 4.340 -0.000 0.000 0.205 708 Q C 1.989 177.772 176.000 -0.362 0.000 0.992 708 Q CA 1.979 57.345 55.803 -0.729 0.000 0.849 708 Q CB -0.400 28.223 28.738 -0.192 0.000 0.918 708 Q HN 0.647 nan 8.270 nan 0.000 0.421 709 Y N 0.854 121.023 120.300 -0.219 0.000 2.102 709 Y HA -0.322 4.228 4.550 0.000 0.000 0.280 709 Y C 2.021 177.833 175.900 -0.148 0.000 1.178 709 Y CA 1.881 59.898 58.100 -0.138 0.000 1.146 709 Y CB -0.150 38.255 38.460 -0.092 0.000 0.968 709 Y HN 0.223 nan 8.280 nan 0.000 0.504 710 I N -0.374 120.187 120.570 -0.015 0.000 2.072 710 I HA -0.249 3.921 4.170 -0.000 0.000 0.235 710 I C 2.788 178.827 176.117 -0.130 0.000 1.058 710 I CA 1.615 62.873 61.300 -0.070 0.000 1.320 710 I CB -1.950 36.066 38.000 0.027 0.000 1.047 710 I HN 0.374 nan 8.210 nan 0.000 0.397 711 G N 1.133 109.858 108.800 -0.125 0.000 2.606 711 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.221 711 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.221 711 G C 1.294 176.191 174.900 -0.005 0.000 1.152 711 G CA 1.513 46.614 45.100 0.002 0.000 0.765 711 G HN 0.352 nan 8.290 nan 0.000 0.595 712 D N 0.018 120.374 120.400 -0.072 0.000 2.078 712 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 712 D C 2.438 178.646 176.300 -0.153 0.000 0.990 712 D CA 0.985 54.965 54.000 -0.034 0.000 0.827 712 D CB -0.774 39.988 40.800 -0.063 0.000 0.975 712 D HN 0.201 nan 8.370 nan 0.000 0.451 713 L N 1.319 122.356 121.223 -0.310 0.000 2.030 713 L HA -0.233 4.107 4.340 -0.000 0.000 0.222 713 L C 2.189 178.904 176.870 -0.257 0.000 1.082 713 L CA 1.658 56.287 54.840 -0.353 0.000 0.785 713 L CB -0.831 40.932 42.059 -0.494 0.000 0.895 713 L HN 0.085 nan 8.230 nan 0.000 0.439 714 I N -1.288 119.124 120.570 -0.263 0.000 2.208 714 I HA -0.363 3.807 4.170 -0.000 0.000 0.245 714 I C 2.552 178.433 176.117 -0.393 0.000 1.097 714 I CA 1.708 62.764 61.300 -0.407 0.000 1.363 714 I CB -0.531 37.215 38.000 -0.424 0.000 1.051 714 I HN 0.545 nan 8.210 nan 0.000 0.413 715 H N 1.437 120.273 119.070 -0.391 0.000 2.293 715 H HA -0.221 4.335 4.556 -0.000 0.000 0.300 715 H C 2.286 177.504 175.328 -0.183 0.000 1.082 715 H CA 2.151 57.980 56.048 -0.365 0.000 1.308 715 H CB -0.102 29.230 29.762 -0.716 0.000 1.375 715 H HN 0.080 nan 8.280 nan 0.000 0.495 716 K N -0.112 120.126 120.400 -0.271 0.000 2.044 716 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 716 K C 1.736 178.221 176.600 -0.191 0.000 1.049 716 K CA 2.059 58.206 56.287 -0.233 0.000 0.927 716 K CB -0.252 32.179 32.500 -0.116 0.000 0.713 716 K HN 0.327 nan 8.250 nan 0.000 0.443 717 D N 0.572 120.887 120.400 -0.142 0.000 2.158 717 D HA -0.185 4.455 4.640 -0.000 0.000 0.197 717 D C 1.701 177.985 176.300 -0.027 0.000 0.995 717 D CA 1.414 55.401 54.000 -0.021 0.000 0.846 717 D CB -0.072 40.831 40.800 0.172 0.000 0.941 717 D HN 0.529 nan 8.370 nan 0.000 0.456 718 I N -2.314 118.165 120.570 -0.151 0.000 3.793 718 I HA 0.083 4.253 4.170 -0.000 0.000 0.315 718 I C 1.530 177.568 176.117 -0.132 0.000 1.275 718 I CA 0.370 61.581 61.300 -0.148 0.000 1.214 718 I CB 0.253 38.047 38.000 -0.344 0.000 1.018 718 I HN -0.223 nan 8.210 nan 0.000 0.439 719 K N 1.071 121.370 120.400 -0.167 0.000 2.021 719 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 719 K C 1.915 178.484 176.600 -0.051 0.000 1.047 719 K CA 1.332 57.551 56.287 -0.114 0.000 0.943 719 K CB -0.057 32.342 32.500 -0.168 0.000 0.725 719 K HN 0.355 nan 8.250 nan 0.000 0.439 720 E N 1.365 121.536 120.200 -0.048 0.000 2.070 720 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 720 E C 1.507 178.106 176.600 -0.002 0.000 1.004 720 E CA 1.460 57.850 56.400 -0.017 0.000 0.805 720 E CB -0.408 29.281 29.700 -0.019 0.000 0.744 720 E HN 0.456 nan 8.360 nan 0.000 0.451 721 Q N 0.142 119.934 119.800 -0.012 0.000 2.344 721 Q HA 0.080 4.420 4.340 -0.000 0.000 0.212 721 Q C 0.563 176.566 176.000 0.004 0.000 0.943 721 Q CA 0.013 55.813 55.803 -0.005 0.000 0.955 721 Q CB 0.184 28.910 28.738 -0.019 0.000 1.000 721 Q HN -0.002 nan 8.270 nan 0.000 0.488 722 L N -0.586 120.643 121.223 0.009 0.000 3.358 722 L HA 0.236 4.576 4.340 -0.000 0.000 0.301 722 L C 0.646 177.531 176.870 0.026 0.000 1.276 722 L CA 0.462 55.313 54.840 0.018 0.000 1.028 722 L CB 0.562 42.632 42.059 0.019 0.000 1.421 722 L HN 0.104 nan 8.230 nan 0.000 0.604 723 E N -1.950 118.272 120.200 0.037 0.000 2.905 723 E HA 0.041 4.391 4.350 -0.000 0.000 0.197 723 E C 0.456 177.086 176.600 0.050 0.000 1.016 723 E CA -0.322 56.101 56.400 0.039 0.000 1.307 723 E CB 0.245 29.970 29.700 0.042 0.000 1.255 723 E HN 0.404 nan 8.360 nan 0.000 0.527 724 H N 0.000 119.065 119.070 -0.008 0.000 2.539 724 H HA 0.000 4.556 4.556 0.000 0.000 0.296 724 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 724 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 724 H HN 0.000 nan 8.280 nan 0.000 0.496