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 3l7j_1_D DATA FIRST_RESID 314 DATA SEQUENCE FKVNQFRKTL RHVKNIVLRR KNKERSLYDL TDKEDNVKPK TIVFESFGGK DATA SEQUENCE NYSDSPKYIY EYMQKYYPNY RYIWSFKNPD KNVVPGSAEK VKRNSAEYYQ DATA SEQUENCE AYSEASHWVS NARTPLYLNK KENQTYIQTW NGTPLKRLAN DMKVVRMPGT DATA SEQUENCE TTPKYKRNFN RETSRWDYLI SPNRYSTEIF RSAFWMDEER ILEIGYPRND DATA SEQUENCE VLVNRANDQE YLDEIRTHLN LPSDKKVIMY APTWRDDEFV SKGKYLFELK DATA SEQUENCE IDLDNLYKEL GDDYVILLRM HYLISNALDL SGYENFAIDV SNYNDVSELF DATA SEQUENCE LISDCLITDY SSVMFDYGIL KRPQFFFAYD IDKYDKGLRG FYMNYMEDLP DATA SEQUENCE GPIYTEPYGL AKELKNLDKV QQQYQEKIDA FYDRFCSVDN GKASQYIGDL DATA SEQUENCE IHKDIKEQLE H 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 314 F HA 0.000 nan 4.527 nan 0.000 0.279 314 F C 0.000 175.785 175.800 -0.024 0.000 0.967 314 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 314 F CB 0.000 38.962 39.000 -0.064 0.000 1.145 315 K N 4.918 125.032 120.400 -0.477 0.000 2.307 315 K HA 0.193 4.513 4.320 0.000 0.000 0.285 315 K C 0.842 177.213 176.600 -0.382 0.000 1.073 315 K CA 0.180 56.268 56.287 -0.332 0.000 0.996 315 K CB 1.171 33.516 32.500 -0.257 0.000 0.994 315 K HN 0.592 nan 8.250 nan 0.000 0.452 316 V N 3.819 123.697 119.914 -0.061 0.000 2.951 316 V HA -0.131 3.989 4.120 0.000 0.000 0.255 316 V C 1.120 177.294 176.094 0.134 0.000 1.088 316 V CA 1.355 63.736 62.300 0.135 0.000 1.109 316 V CB -0.101 31.868 31.823 0.244 0.000 0.724 316 V HN 0.677 nan 8.190 nan 0.000 0.471 317 N N 0.407 119.135 118.700 0.047 0.000 2.300 317 N HA -0.136 4.604 4.740 0.000 0.000 0.179 317 N C 1.774 177.290 175.510 0.010 0.000 1.016 317 N CA 1.668 54.739 53.050 0.035 0.000 0.876 317 N CB -0.315 38.174 38.487 0.003 0.000 0.979 317 N HN 0.748 nan 8.380 nan 0.000 0.432 318 Q N 0.036 119.818 119.800 -0.029 0.000 2.084 318 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 318 Q C 1.901 177.893 176.000 -0.013 0.000 0.978 318 Q CA 1.061 56.832 55.803 -0.054 0.000 0.844 318 Q CB -0.220 28.457 28.738 -0.100 0.000 0.898 318 Q HN 0.310 nan 8.270 nan 0.000 0.426 319 F N 1.133 121.010 119.950 -0.121 0.000 2.102 319 F HA -0.149 4.378 4.527 0.000 0.000 0.298 319 F C 2.142 177.948 175.800 0.011 0.000 1.105 319 F CA 1.627 59.601 58.000 -0.043 0.000 1.239 319 F CB -0.067 38.960 39.000 0.045 0.000 0.991 319 F HN -0.024 nan 8.300 nan 0.000 0.474 320 R N 0.422 120.937 120.500 0.024 0.000 2.096 320 R HA -0.123 4.217 4.340 0.000 0.000 0.235 320 R C 2.128 178.357 176.300 -0.117 0.000 1.127 320 R CA 1.647 57.706 56.100 -0.069 0.000 0.968 320 R CB -0.306 30.028 30.300 0.056 0.000 0.861 320 R HN 0.350 nan 8.270 nan 0.000 0.440 321 K N -0.484 119.865 120.400 -0.084 0.000 2.217 321 K HA -0.003 4.317 4.320 0.000 0.000 0.202 321 K C 1.918 178.473 176.600 -0.075 0.000 1.051 321 K CA 1.234 57.477 56.287 -0.072 0.000 0.952 321 K CB 0.047 32.502 32.500 -0.076 0.000 0.736 321 K HN 0.098 nan 8.250 nan 0.000 0.453 322 T N 1.976 116.454 114.554 -0.126 0.000 2.770 322 T HA -0.075 4.275 4.350 0.000 0.000 0.263 322 T C 1.787 176.409 174.700 -0.131 0.000 1.039 322 T CA 0.767 62.801 62.100 -0.110 0.000 1.142 322 T CB -0.132 68.647 68.868 -0.149 0.000 0.868 322 T HN -0.036 nan 8.240 nan 0.000 0.435 323 L N 1.105 122.158 121.223 -0.283 0.000 1.990 323 L HA -0.036 4.304 4.340 0.000 0.000 0.213 323 L C 2.586 179.381 176.870 -0.125 0.000 1.072 323 L CA 1.695 56.385 54.840 -0.250 0.000 0.755 323 L CB -0.806 41.039 42.059 -0.356 0.000 0.889 323 L HN 0.136 nan 8.230 nan 0.000 0.432 324 R N -1.705 118.737 120.500 -0.097 0.000 2.091 324 R HA -0.241 4.099 4.340 0.000 0.000 0.238 324 R C 2.444 178.727 176.300 -0.029 0.000 1.136 324 R CA 1.656 57.725 56.100 -0.052 0.000 0.959 324 R CB -0.294 29.986 30.300 -0.033 0.000 0.856 324 R HN 0.486 nan 8.270 nan 0.000 0.437 325 H N -0.676 118.337 119.070 -0.095 0.000 2.423 325 H HA -0.015 4.541 4.556 0.000 0.000 0.297 325 H C 1.700 176.987 175.328 -0.068 0.000 1.075 325 H CA 1.699 57.700 56.048 -0.079 0.000 1.342 325 H CB 0.096 29.810 29.762 -0.079 0.000 1.395 325 H HN 0.032 nan 8.280 nan 0.000 0.530 326 V N 0.874 120.736 119.914 -0.087 0.000 2.307 326 V HA -0.214 3.906 4.120 0.000 0.000 0.245 326 V C 2.538 178.551 176.094 -0.134 0.000 1.045 326 V CA 2.018 64.249 62.300 -0.115 0.000 1.024 326 V CB -0.510 31.277 31.823 -0.061 0.000 0.651 326 V HN 0.427 nan 8.190 nan 0.000 0.449 327 K N 0.254 120.589 120.400 -0.108 0.000 2.113 327 K HA -0.255 4.065 4.320 0.000 0.000 0.208 327 K C 1.940 178.473 176.600 -0.112 0.000 1.047 327 K CA 1.929 58.161 56.287 -0.091 0.000 0.928 327 K CB -0.179 32.279 32.500 -0.069 0.000 0.716 327 K HN 0.440 nan 8.250 nan 0.000 0.446 328 N N 0.755 119.360 118.700 -0.159 0.000 2.171 328 N HA -0.099 4.641 4.740 0.000 0.000 0.184 328 N C 1.823 177.219 175.510 -0.190 0.000 1.021 328 N CA 0.879 53.830 53.050 -0.166 0.000 0.854 328 N CB -0.211 38.173 38.487 -0.171 0.000 0.994 328 N HN 0.111 nan 8.380 nan 0.000 0.426 329 I N 0.472 120.873 120.570 -0.282 0.000 2.226 329 I HA -0.162 4.009 4.170 0.000 0.000 0.245 329 I C 2.138 178.183 176.117 -0.121 0.000 1.100 329 I CA 0.694 61.865 61.300 -0.215 0.000 1.374 329 I CB -0.436 37.416 38.000 -0.246 0.000 1.057 329 I HN -0.110 nan 8.210 nan 0.000 0.413 330 V N 0.106 119.956 119.914 -0.108 0.000 2.453 330 V HA -0.178 3.942 4.120 0.000 0.000 0.247 330 V C 2.060 178.122 176.094 -0.054 0.000 1.048 330 V CA 1.364 63.623 62.300 -0.067 0.000 1.049 330 V CB -0.429 31.360 31.823 -0.056 0.000 0.672 330 V HN 0.344 nan 8.190 nan 0.000 0.457 331 L N -0.855 120.332 121.223 -0.060 0.000 2.591 331 L HA 0.198 4.538 4.340 0.000 0.000 0.228 331 L C 1.258 178.103 176.870 -0.043 0.000 1.133 331 L CA 0.192 55.005 54.840 -0.045 0.000 0.880 331 L CB -0.265 41.767 42.059 -0.043 0.000 1.033 331 L HN 0.307 nan 8.230 nan 0.000 0.450 332 R N -0.473 119.996 120.500 -0.051 0.000 3.875 332 R HA -0.170 4.170 4.340 0.000 0.000 0.321 332 R C 0.077 176.353 176.300 -0.040 0.000 1.196 332 R CA 0.227 56.301 56.100 -0.043 0.000 0.868 332 R CB -1.426 28.856 30.300 -0.029 0.000 1.333 332 R HN 0.192 nan 8.270 nan 0.000 0.522 333 R N 1.193 121.663 120.500 -0.050 0.000 2.698 333 R HA 0.005 4.345 4.340 0.000 0.000 0.266 333 R C 1.330 177.606 176.300 -0.040 0.000 1.026 333 R CA 0.458 56.531 56.100 -0.045 0.000 1.102 333 R CB 0.329 30.596 30.300 -0.055 0.000 0.978 333 R HN 0.131 nan 8.270 nan 0.000 0.436 334 K N 1.538 121.919 120.400 -0.031 0.000 2.365 334 K HA -0.055 4.265 4.320 0.000 0.000 0.199 334 K C 0.239 176.827 176.600 -0.019 0.000 1.045 334 K CA 0.897 57.172 56.287 -0.020 0.000 0.962 334 K CB 0.230 32.719 32.500 -0.018 0.000 0.759 334 K HN 0.387 nan 8.250 nan 0.000 0.469 335 N N 1.351 120.026 118.700 -0.042 0.000 2.434 335 N HA -0.072 4.668 4.740 0.000 0.000 0.196 335 N C 0.826 176.304 175.510 -0.054 0.000 1.183 335 N CA 0.391 53.405 53.050 -0.060 0.000 0.849 335 N CB 0.296 38.726 38.487 -0.094 0.000 0.992 335 N HN 0.363 nan 8.380 nan 0.000 0.460 336 K N 0.425 120.800 120.400 -0.043 0.000 2.103 336 K HA -0.104 4.216 4.320 0.000 0.000 0.207 336 K C 0.902 177.532 176.600 0.050 0.000 1.048 336 K CA 1.032 57.293 56.287 -0.043 0.000 0.930 336 K CB 0.037 32.492 32.500 -0.075 0.000 0.716 336 K HN -0.049 nan 8.250 nan 0.000 0.444 337 E N 1.097 121.323 120.200 0.043 0.000 2.204 337 E HA -0.150 4.200 4.350 0.000 0.000 0.194 337 E C 2.083 178.584 176.600 -0.165 0.000 0.989 337 E CA 0.966 57.407 56.400 0.067 0.000 0.824 337 E CB -0.074 29.743 29.700 0.195 0.000 0.756 337 E HN 0.438 nan 8.360 nan 0.000 0.477 338 R N 0.794 121.122 120.500 -0.286 0.000 2.075 338 R HA -0.064 4.276 4.340 0.000 0.000 0.226 338 R C 2.416 178.576 176.300 -0.234 0.000 1.114 338 R CA 1.592 57.326 56.100 -0.610 0.000 0.972 338 R CB -0.048 30.001 30.300 -0.418 0.000 0.869 338 R HN 0.127 nan 8.270 nan 0.000 0.437 339 S N 0.612 116.283 115.700 -0.047 0.000 2.402 339 S HA -0.134 4.336 4.470 0.000 0.000 0.229 339 S C 1.888 176.492 174.600 0.007 0.000 1.021 339 S CA 0.908 59.151 58.200 0.072 0.000 0.974 339 S CB -0.401 62.920 63.200 0.202 0.000 0.800 339 S HN 0.331 nan 8.310 nan 0.000 0.484 340 L N 1.066 122.287 121.223 -0.002 0.000 2.027 340 L HA 0.015 4.355 4.340 0.000 0.000 0.206 340 L C 2.303 179.071 176.870 -0.171 0.000 1.074 340 L CA 1.775 56.426 54.840 -0.314 0.000 0.745 340 L CB -1.182 40.846 42.059 -0.051 0.000 0.898 340 L HN 0.381 nan 8.230 nan 0.000 0.433 341 Y N 0.212 120.379 120.300 -0.222 0.000 2.128 341 Y HA -0.309 4.241 4.550 0.000 0.000 0.284 341 Y C 2.305 178.117 175.900 -0.146 0.000 1.154 341 Y CA 2.188 60.179 58.100 -0.183 0.000 1.149 341 Y CB -0.638 37.652 38.460 -0.284 0.000 0.976 341 Y HN 0.380 nan 8.280 nan 0.000 0.505 342 D N 0.260 120.496 120.400 -0.273 0.000 2.149 342 D HA -0.198 4.442 4.640 0.000 0.000 0.198 342 D C 2.228 178.359 176.300 -0.281 0.000 0.990 342 D CA 1.300 55.107 54.000 -0.321 0.000 0.839 342 D CB -0.345 40.391 40.800 -0.107 0.000 0.948 342 D HN 0.508 nan 8.370 nan 0.000 0.460 343 L N -0.287 120.789 121.223 -0.245 0.000 2.056 343 L HA -0.119 4.221 4.340 0.000 0.000 0.207 343 L C 2.179 178.927 176.870 -0.204 0.000 1.078 343 L CA 1.747 56.456 54.840 -0.219 0.000 0.749 343 L CB -0.297 41.596 42.059 -0.276 0.000 0.901 343 L HN 0.240 nan 8.230 nan 0.000 0.433 344 T N -5.418 109.005 114.554 -0.219 0.000 3.054 344 T HA 0.014 4.364 4.350 0.000 0.000 0.255 344 T C 0.467 175.068 174.700 -0.166 0.000 1.035 344 T CA -0.432 61.570 62.100 -0.163 0.000 0.941 344 T CB -0.115 68.677 68.868 -0.126 0.000 1.026 344 T HN -0.012 nan 8.240 nan 0.000 0.533 345 D N 2.820 123.058 120.400 -0.270 0.000 2.363 345 D HA 0.200 4.840 4.640 0.000 0.000 0.263 345 D C -0.173 176.032 176.300 -0.158 0.000 1.258 345 D CA 0.144 53.982 54.000 -0.269 0.000 0.907 345 D CB 0.529 41.001 40.800 -0.548 0.000 1.107 345 D HN 0.523 nan 8.370 nan 0.000 0.495 346 K N 2.635 122.981 120.400 -0.090 0.000 2.267 346 K HA 0.283 4.603 4.320 0.000 0.000 0.246 346 K C 0.672 177.247 176.600 -0.042 0.000 0.954 346 K CA -0.920 55.328 56.287 -0.066 0.000 0.824 346 K CB 1.648 34.116 32.500 -0.053 0.000 1.167 346 K HN 0.169 nan 8.250 nan 0.000 0.431 347 E N 0.729 120.903 120.200 -0.043 0.000 2.273 347 E HA -0.230 4.120 4.350 0.000 0.000 0.198 347 E C 0.363 176.945 176.600 -0.030 0.000 1.002 347 E CA 1.355 57.733 56.400 -0.037 0.000 0.828 347 E CB 0.171 29.846 29.700 -0.043 0.000 0.747 347 E HN 0.474 nan 8.360 nan 0.000 0.491 348 D N -0.868 119.516 120.400 -0.027 0.000 2.348 348 D HA -0.002 4.638 4.640 0.000 0.000 0.211 348 D C 0.870 177.163 176.300 -0.012 0.000 0.998 348 D CA 0.334 54.321 54.000 -0.022 0.000 0.873 348 D CB -0.068 40.719 40.800 -0.022 0.000 0.925 348 D HN 0.269 nan 8.370 nan 0.000 0.524 349 N N -0.373 118.325 118.700 -0.004 0.000 2.396 349 N HA -0.038 4.702 4.740 0.000 0.000 0.180 349 N C 0.161 175.679 175.510 0.013 0.000 1.028 349 N CA 0.059 53.116 53.050 0.011 0.000 0.893 349 N CB 0.558 39.063 38.487 0.031 0.000 0.967 349 N HN -0.079 nan 8.380 nan 0.000 0.440 350 V N 2.490 122.407 119.914 0.003 0.000 2.485 350 V HA -0.005 4.115 4.120 0.000 0.000 0.287 350 V C 0.153 176.236 176.094 -0.018 0.000 1.022 350 V CA 0.424 62.721 62.300 -0.004 0.000 1.067 350 V CB 0.405 32.213 31.823 -0.025 0.000 0.967 350 V HN 0.154 nan 8.190 nan 0.000 0.479 351 K N 7.005 127.395 120.400 -0.017 0.000 2.265 351 K HA 0.364 4.684 4.320 0.000 0.000 0.267 351 K C -1.994 174.580 176.600 -0.044 0.000 0.994 351 K CA -1.679 54.594 56.287 -0.024 0.000 0.860 351 K CB 1.864 34.358 32.500 -0.010 0.000 1.099 351 K HN 0.280 nan 8.250 nan 0.000 0.448 352 P HA -0.171 nan 4.420 nan 0.000 0.226 352 P C -0.076 177.137 177.300 -0.145 0.000 1.153 352 P CA 1.030 64.079 63.100 -0.085 0.000 0.777 352 P CB 0.121 31.769 31.700 -0.085 0.000 0.794 353 K N -1.576 118.750 120.400 -0.123 0.000 2.570 353 K HA 0.265 4.585 4.320 0.000 0.000 0.210 353 K C -0.364 176.135 176.600 -0.169 0.000 1.048 353 K CA -0.158 56.004 56.287 -0.209 0.000 1.167 353 K CB -0.307 32.223 32.500 0.050 0.000 0.892 353 K HN -0.171 nan 8.250 nan 0.000 0.480 354 T N 2.017 116.484 114.554 -0.145 0.000 2.779 354 T HA 0.489 4.839 4.350 0.000 0.000 0.280 354 T C -0.431 174.175 174.700 -0.156 0.000 0.987 354 T CA -0.546 61.478 62.100 -0.127 0.000 0.966 354 T CB 1.181 70.007 68.868 -0.069 0.000 0.933 354 T HN 0.173 nan 8.240 nan 0.000 0.442 355 I N 3.508 123.959 120.570 -0.199 0.000 2.466 355 I HA 0.437 4.607 4.170 0.000 0.000 0.289 355 I C -0.195 175.780 176.117 -0.237 0.000 1.026 355 I CA -1.310 59.855 61.300 -0.225 0.000 1.078 355 I CB 1.962 39.811 38.000 -0.251 0.000 1.249 355 I HN 0.345 nan 8.210 nan 0.000 0.429 356 V N 3.017 122.686 119.914 -0.408 0.000 2.532 356 V HA 0.584 4.704 4.120 0.000 0.000 0.295 356 V C -0.740 174.884 176.094 -0.783 0.000 1.041 356 V CA -0.633 61.332 62.300 -0.558 0.000 0.926 356 V CB 1.342 32.600 31.823 -0.941 0.000 0.992 356 V HN 0.432 nan 8.190 nan 0.000 0.457 357 F N 1.336 120.837 119.950 -0.749 0.000 2.540 357 F HA 0.737 5.264 4.527 0.000 0.000 0.317 357 F C 0.086 175.252 175.800 -1.058 0.000 1.104 357 F CA -0.415 56.959 58.000 -1.044 0.000 0.913 357 F CB 2.145 39.952 39.000 -1.988 0.000 1.170 357 F HN 0.679 nan 8.300 nan 0.000 0.450 358 E N 1.359 121.264 120.200 -0.491 0.000 2.308 358 E HA 0.581 4.931 4.350 0.000 0.000 0.275 358 E C -1.636 174.877 176.600 -0.144 0.000 0.890 358 E CA -0.684 55.548 56.400 -0.279 0.000 0.754 358 E CB 1.904 31.544 29.700 -0.100 0.000 1.207 358 E HN 0.604 nan 8.360 nan 0.000 0.426 359 S N 2.383 118.082 115.700 -0.002 0.000 2.500 359 S HA 0.516 4.986 4.470 0.000 0.000 0.301 359 S C -0.417 174.159 174.600 -0.040 0.000 1.092 359 S CA -0.638 57.488 58.200 -0.123 0.000 1.030 359 S CB 0.441 63.545 63.200 -0.160 0.000 1.031 359 S HN 0.564 nan 8.310 nan 0.000 0.483 360 F N 1.143 121.130 119.950 0.062 0.000 2.866 360 F HA -0.087 4.440 4.527 0.000 0.000 0.254 360 F C 1.540 177.367 175.800 0.044 0.000 1.009 360 F CA 1.079 59.102 58.000 0.038 0.000 0.907 360 F CB -2.047 36.975 39.000 0.036 0.000 0.859 360 F HN 1.489 nan 8.300 nan 0.000 0.842 361 G N -0.708 108.190 108.800 0.164 0.000 2.225 361 G HA2 0.171 4.131 3.960 0.000 0.000 0.267 361 G HA3 0.171 4.131 3.960 0.000 0.000 0.267 361 G C 1.293 176.240 174.900 0.078 0.000 1.024 361 G CA 1.082 46.241 45.100 0.099 0.000 0.784 361 G HN 2.458 nan 8.290 nan 0.000 0.507 362 G N -0.678 108.178 108.800 0.093 0.000 2.171 362 G HA2 -0.116 3.844 3.960 0.000 0.000 0.238 362 G HA3 -0.116 3.844 3.960 0.000 0.000 0.238 362 G C 0.906 175.933 174.900 0.213 0.000 1.039 362 G CA 1.357 46.515 45.100 0.097 0.000 0.759 362 G HN 1.842 nan 8.290 nan 0.000 0.501 363 K N -1.402 119.142 120.400 0.239 0.000 2.276 363 K HA 0.285 4.605 4.320 0.000 0.000 0.198 363 K C 0.726 177.491 176.600 0.275 0.000 1.052 363 K CA 0.684 57.100 56.287 0.216 0.000 0.984 363 K CB 0.339 32.921 32.500 0.136 0.000 0.836 363 K HN 0.277 nan 8.250 nan 0.000 0.490 364 N N -0.487 118.428 118.700 0.358 0.000 2.469 364 N HA 0.201 4.941 4.740 0.000 0.000 0.286 364 N C -2.126 173.695 175.510 0.519 0.000 1.275 364 N CA -0.777 52.480 53.050 0.346 0.000 0.790 364 N CB 1.122 39.779 38.487 0.283 0.000 1.446 364 N HN 0.161 nan 8.380 nan 0.000 0.501 365 Y N 1.177 121.594 120.300 0.195 0.000 2.593 365 Y HA 0.586 5.136 4.550 0.000 0.000 0.331 365 Y C -0.656 175.212 175.900 -0.053 0.000 0.986 365 Y CA -0.442 57.626 58.100 -0.054 0.000 1.262 365 Y CB -0.361 37.922 38.460 -0.296 0.000 1.098 365 Y HN 0.573 nan 8.280 nan 0.000 0.506 366 S N 2.622 118.194 115.700 -0.213 0.000 2.672 366 S HA 0.639 5.109 4.470 0.000 0.000 0.271 366 S C -0.853 173.744 174.600 -0.004 0.000 1.171 366 S CA -0.502 57.622 58.200 -0.127 0.000 0.817 366 S CB 1.789 65.033 63.200 0.073 0.000 1.150 366 S HN 0.712 nan 8.310 nan 0.000 0.478 367 D N -0.073 120.386 120.400 0.099 0.000 4.121 367 D HA -0.180 4.460 4.640 0.000 0.000 0.291 367 D C 1.044 177.462 176.300 0.197 0.000 2.247 367 D CA 1.363 55.424 54.000 0.102 0.000 1.125 367 D CB -1.053 39.679 40.800 -0.114 0.000 1.032 367 D HN 0.591 nan 8.370 nan 0.000 1.224 368 S N -0.517 115.262 115.700 0.132 0.000 2.387 368 S HA -0.096 4.374 4.470 0.000 0.000 0.230 368 S C -1.336 173.442 174.600 0.297 0.000 1.035 368 S CA 1.737 60.070 58.200 0.222 0.000 1.014 368 S CB -0.607 62.715 63.200 0.204 0.000 0.836 368 S HN 0.412 nan 8.310 nan 0.000 0.466 369 P HA -0.064 nan 4.420 nan 0.000 0.219 369 P C 1.365 178.975 177.300 0.516 0.000 1.150 369 P CA 0.915 64.256 63.100 0.401 0.000 0.814 369 P CB 0.040 31.893 31.700 0.255 0.000 0.787 370 K N -0.679 119.961 120.400 0.401 0.000 1.985 370 K HA -0.190 4.130 4.320 0.000 0.000 0.210 370 K C 1.931 178.601 176.600 0.117 0.000 1.047 370 K CA 1.645 57.969 56.287 0.062 0.000 0.932 370 K CB -0.648 31.574 32.500 -0.465 0.000 0.716 370 K HN 0.040 nan 8.250 nan 0.000 0.439 371 Y N 1.109 121.488 120.300 0.132 0.000 2.224 371 Y HA -0.145 4.405 4.550 0.000 0.000 0.289 371 Y C 2.161 178.195 175.900 0.223 0.000 1.146 371 Y CA 1.272 59.467 58.100 0.158 0.000 1.182 371 Y CB -0.171 38.371 38.460 0.137 0.000 0.983 371 Y HN 0.065 nan 8.280 nan 0.000 0.524 372 I N -1.243 119.570 120.570 0.405 0.000 2.163 372 I HA -0.372 3.798 4.170 0.000 0.000 0.243 372 I C 2.305 178.670 176.117 0.413 0.000 1.085 372 I CA 1.839 63.379 61.300 0.400 0.000 1.347 372 I CB -0.519 37.768 38.000 0.479 0.000 1.044 372 I HN 0.239 nan 8.210 nan 0.000 0.408 373 Y N 1.675 122.060 120.300 0.142 0.000 2.242 373 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 373 Y C 2.356 178.266 175.900 0.017 0.000 1.137 373 Y CA 1.578 59.612 58.100 -0.110 0.000 1.181 373 Y CB -0.225 37.978 38.460 -0.427 0.000 0.989 373 Y HN 0.163 nan 8.280 nan 0.000 0.527 374 E N -0.930 119.213 120.200 -0.096 0.000 2.072 374 E HA -0.242 4.108 4.350 0.000 0.000 0.190 374 E C 1.892 178.427 176.600 -0.107 0.000 0.982 374 E CA 1.221 57.482 56.400 -0.232 0.000 0.803 374 E CB -0.485 29.144 29.700 -0.119 0.000 0.755 374 E HN 0.686 nan 8.360 nan 0.000 0.453 375 Y N 1.071 121.365 120.300 -0.010 0.000 2.128 375 Y HA -0.265 4.285 4.550 0.000 0.000 0.284 375 Y C 2.155 178.133 175.900 0.129 0.000 1.154 375 Y CA 1.739 59.898 58.100 0.098 0.000 1.149 375 Y CB -0.062 38.478 38.460 0.133 0.000 0.976 375 Y HN -0.039 nan 8.280 nan 0.000 0.505 376 M N -0.268 119.537 119.600 0.341 0.000 2.229 376 M HA -0.230 4.250 4.480 0.000 0.000 0.264 376 M C 2.057 178.350 176.300 -0.013 0.000 1.063 376 M CA 1.278 56.799 55.300 0.369 0.000 1.114 376 M CB -0.305 32.681 32.600 0.643 0.000 1.387 376 M HN 0.314 nan 8.290 nan 0.000 0.420 377 Q N 0.356 119.920 119.800 -0.395 0.000 2.234 377 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 377 Q C 1.820 177.622 176.000 -0.331 0.000 0.980 377 Q CA 1.389 56.888 55.803 -0.508 0.000 0.869 377 Q CB -0.249 28.083 28.738 -0.677 0.000 0.912 377 Q HN 0.541 nan 8.270 nan 0.000 0.436 378 K N -1.057 119.150 120.400 -0.321 0.000 2.244 378 K HA -0.025 4.295 4.320 0.000 0.000 0.200 378 K C 0.963 177.184 176.600 -0.632 0.000 1.052 378 K CA 0.434 56.456 56.287 -0.442 0.000 0.980 378 K CB 0.337 32.570 32.500 -0.445 0.000 0.838 378 K HN 0.113 nan 8.250 nan 0.000 0.481 379 Y N -1.498 118.458 120.300 -0.572 0.000 2.442 379 Y HA 0.153 4.703 4.550 0.000 0.000 0.250 379 Y C -0.279 175.078 175.900 -0.905 0.000 1.113 379 Y CA -0.387 57.240 58.100 -0.787 0.000 1.273 379 Y CB 0.895 38.690 38.460 -1.109 0.000 1.138 379 Y HN -0.060 nan 8.280 nan 0.000 0.522 380 Y N -0.792 119.467 120.300 -0.069 0.000 2.512 380 Y HA 0.351 4.901 4.550 0.000 0.000 0.326 380 Y C -2.422 173.432 175.900 -0.076 0.000 1.008 380 Y CA -3.089 54.930 58.100 -0.135 0.000 1.139 380 Y CB 0.366 38.803 38.460 -0.038 0.000 1.137 380 Y HN -0.041 nan 8.280 nan 0.000 0.630 381 P HA 0.034 nan 4.420 nan 0.000 0.245 381 P C 0.549 177.909 177.300 0.101 0.000 1.212 381 P CA 0.970 64.085 63.100 0.025 0.000 0.774 381 P CB 0.456 32.110 31.700 -0.075 0.000 0.999 382 N N -1.686 117.015 118.700 0.001 0.000 2.280 382 N HA 0.047 4.787 4.740 0.000 0.000 0.192 382 N C 0.213 175.782 175.510 0.098 0.000 1.109 382 N CA 0.002 53.060 53.050 0.014 0.000 0.855 382 N CB -0.213 38.243 38.487 -0.051 0.000 0.974 382 N HN 0.316 nan 8.380 nan 0.000 0.482 383 Y N 0.810 121.238 120.300 0.213 0.000 2.298 383 Y HA 0.237 4.787 4.550 0.000 0.000 0.329 383 Y C 1.170 177.072 175.900 0.003 0.000 1.293 383 Y CA -1.133 56.983 58.100 0.026 0.000 1.388 383 Y CB 1.069 39.434 38.460 -0.159 0.000 1.309 383 Y HN -0.278 nan 8.280 nan 0.000 0.544 384 R N 1.649 122.195 120.500 0.078 0.000 2.265 384 R HA 0.257 4.597 4.340 0.000 0.000 0.314 384 R C -2.076 174.199 176.300 -0.041 0.000 1.053 384 R CA -0.246 55.904 56.100 0.084 0.000 0.931 384 R CB 0.250 30.591 30.300 0.068 0.000 1.024 384 R HN 0.574 nan 8.270 nan 0.000 0.457 385 Y N 5.014 125.472 120.300 0.264 0.000 2.335 385 Y HA 0.429 4.979 4.550 0.000 0.000 0.338 385 Y C -0.072 175.986 175.900 0.263 0.000 0.977 385 Y CA -0.720 57.593 58.100 0.354 0.000 1.114 385 Y CB 1.602 40.390 38.460 0.547 0.000 1.182 385 Y HN 0.399 nan 8.280 nan 0.000 0.463 386 I N 2.853 123.602 120.570 0.298 0.000 2.447 386 I HA 0.258 4.428 4.170 0.000 0.000 0.287 386 I C -1.221 174.949 176.117 0.088 0.000 1.023 386 I CA -0.589 60.804 61.300 0.156 0.000 1.083 386 I CB 1.280 39.265 38.000 -0.025 0.000 1.245 386 I HN 0.519 nan 8.210 nan 0.000 0.434 387 W N 4.628 125.935 121.300 0.012 0.000 2.469 387 W HA 0.524 5.184 4.660 0.000 0.000 0.320 387 W C 0.511 176.872 176.519 -0.264 0.000 1.086 387 W CA -0.240 57.019 57.345 -0.142 0.000 1.211 387 W CB 1.849 31.217 29.460 -0.153 0.000 1.298 387 W HN 0.308 nan 8.180 nan 0.000 0.525 388 S N 3.488 119.020 115.700 -0.281 0.000 2.451 388 S HA 0.772 5.242 4.470 0.000 0.000 0.301 388 S C -1.316 173.034 174.600 -0.416 0.000 1.116 388 S CA -0.417 57.691 58.200 -0.155 0.000 1.093 388 S CB 0.158 63.410 63.200 0.087 0.000 1.017 388 S HN 0.227 nan 8.310 nan 0.000 0.482 389 F N 2.719 122.749 119.950 0.133 0.000 2.578 389 F HA 0.501 5.028 4.527 0.000 0.000 0.311 389 F C 1.033 176.828 175.800 -0.008 0.000 1.094 389 F CA -0.953 57.097 58.000 0.084 0.000 0.923 389 F CB 1.897 40.942 39.000 0.075 0.000 1.230 389 F HN 0.553 nan 8.300 nan 0.000 0.450 390 K N 0.573 121.081 120.400 0.179 0.000 2.032 390 K HA -0.056 4.264 4.320 0.000 0.000 0.209 390 K C -0.136 176.493 176.600 0.048 0.000 1.048 390 K CA 1.285 57.603 56.287 0.052 0.000 0.927 390 K CB 0.002 32.524 32.500 0.036 0.000 0.712 390 K HN 0.399 nan 8.250 nan 0.000 0.441 391 N N -0.037 118.712 118.700 0.082 0.000 2.664 391 N HA 0.141 4.881 4.740 0.000 0.000 0.257 391 N C -2.494 173.006 175.510 -0.017 0.000 1.108 391 N CA -1.113 51.949 53.050 0.020 0.000 0.822 391 N CB 1.805 40.278 38.487 -0.023 0.000 1.199 391 N HN -0.145 nan 8.380 nan 0.000 0.529 392 P HA -0.077 nan 4.420 nan 0.000 0.218 392 P C 0.754 177.930 177.300 -0.206 0.000 1.149 392 P CA 1.043 64.089 63.100 -0.090 0.000 0.817 392 P CB 0.547 32.288 31.700 0.068 0.000 0.785 393 D N -0.419 119.908 120.400 -0.121 0.000 2.264 393 D HA -0.096 4.544 4.640 0.000 0.000 0.208 393 D C 1.136 177.344 176.300 -0.153 0.000 0.966 393 D CA 1.015 54.942 54.000 -0.121 0.000 0.864 393 D CB -0.172 40.584 40.800 -0.074 0.000 0.933 393 D HN 0.285 nan 8.370 nan 0.000 0.499 394 K N 0.493 120.792 120.400 -0.170 0.000 2.446 394 K HA 0.133 4.453 4.320 0.000 0.000 0.203 394 K C -0.022 176.438 176.600 -0.235 0.000 1.027 394 K CA -0.083 56.106 56.287 -0.162 0.000 1.166 394 K CB 0.542 32.973 32.500 -0.114 0.000 0.869 394 K HN -0.026 nan 8.250 nan 0.000 0.504 395 N N 0.988 119.465 118.700 -0.372 0.000 2.480 395 N HA 0.156 4.896 4.740 0.000 0.000 0.289 395 N C -1.128 174.076 175.510 -0.510 0.000 1.073 395 N CA -0.348 52.389 53.050 -0.521 0.000 0.885 395 N CB 2.578 40.425 38.487 -1.068 0.000 1.421 395 N HN -0.222 nan 8.380 nan 0.000 0.503 396 V N 2.053 121.740 119.914 -0.379 0.000 2.432 396 V HA 0.383 4.503 4.120 0.000 0.000 0.275 396 V C 0.345 176.118 176.094 -0.536 0.000 1.043 396 V CA -0.595 61.489 62.300 -0.360 0.000 0.925 396 V CB 1.394 33.076 31.823 -0.235 0.000 0.985 396 V HN 0.269 nan 8.190 nan 0.000 0.466 397 V N 6.540 126.115 119.914 -0.566 0.000 2.444 397 V HA 0.395 4.515 4.120 0.000 0.000 0.294 397 V C -2.078 173.735 176.094 -0.468 0.000 1.022 397 V CA -1.632 60.173 62.300 -0.825 0.000 0.850 397 V CB 1.594 32.898 31.823 -0.865 0.000 0.992 397 V HN 0.802 nan 8.190 nan 0.000 0.426 398 P HA 0.412 nan 4.420 nan 0.000 0.268 398 P C 0.553 177.818 177.300 -0.058 0.000 1.208 398 P CA 1.273 64.276 63.100 -0.162 0.000 0.777 398 P CB 0.366 32.012 31.700 -0.091 0.000 0.875 399 G N 1.139 109.904 108.800 -0.058 0.000 2.681 399 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 399 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 399 G C 0.887 175.801 174.900 0.022 0.000 1.353 399 G CA 0.075 45.153 45.100 -0.037 0.000 0.872 399 G HN 0.677 nan 8.290 nan 0.000 0.557 400 S N -0.065 115.666 115.700 0.052 0.000 2.527 400 S HA 0.504 4.974 4.470 0.000 0.000 0.222 400 S C 1.499 176.209 174.600 0.183 0.000 0.985 400 S CA 1.494 59.755 58.200 0.103 0.000 0.921 400 S CB -0.094 63.178 63.200 0.120 0.000 0.772 400 S HN 2.301 nan 8.310 nan 0.000 0.529 401 A N 2.633 125.606 122.820 0.256 0.000 2.565 401 A HA 0.280 4.600 4.320 0.000 0.000 0.237 401 A C 0.480 178.177 177.584 0.190 0.000 1.053 401 A CA -0.273 51.953 52.037 0.313 0.000 0.755 401 A CB -0.107 19.067 19.000 0.290 0.000 0.980 401 A HN 0.696 nan 8.150 nan 0.000 0.506 402 E N 2.369 122.694 120.200 0.209 0.000 2.204 402 E HA 0.512 4.862 4.350 0.000 0.000 0.276 402 E C -0.887 175.829 176.600 0.193 0.000 0.974 402 E CA -0.996 55.495 56.400 0.152 0.000 0.815 402 E CB 1.171 30.944 29.700 0.122 0.000 1.119 402 E HN 0.618 nan 8.360 nan 0.000 0.393 403 K N 1.230 121.742 120.400 0.187 0.000 2.123 403 K HA 0.518 4.838 4.320 0.000 0.000 0.259 403 K C -0.242 176.485 176.600 0.211 0.000 0.960 403 K CA -1.046 55.414 56.287 0.289 0.000 0.872 403 K CB 1.754 34.479 32.500 0.375 0.000 1.079 403 K HN 0.462 nan 8.250 nan 0.000 0.440 404 V N -1.445 118.604 119.914 0.225 0.000 2.680 404 V HA 0.450 4.570 4.120 0.000 0.000 0.309 404 V C -0.547 175.646 176.094 0.165 0.000 1.052 404 V CA -1.105 61.291 62.300 0.160 0.000 0.908 404 V CB 1.597 33.498 31.823 0.130 0.000 1.001 404 V HN 0.861 nan 8.190 nan 0.000 0.431 405 K N 3.681 124.137 120.400 0.093 0.000 2.276 405 K HA 0.406 4.726 4.320 0.000 0.000 0.283 405 K C 0.329 176.851 176.600 -0.129 0.000 1.044 405 K CA -0.536 55.764 56.287 0.023 0.000 0.944 405 K CB 0.715 33.218 32.500 0.005 0.000 1.012 405 K HN 0.848 nan 8.250 nan 0.000 0.472 406 R N 3.166 123.491 120.500 -0.292 0.000 2.566 406 R HA -0.150 4.190 4.340 0.000 0.000 0.273 406 R C 0.221 176.134 176.300 -0.646 0.000 0.981 406 R CA 0.993 56.605 56.100 -0.813 0.000 1.091 406 R CB -0.002 29.929 30.300 -0.614 0.000 0.924 406 R HN 0.944 nan 8.270 nan 0.000 0.411 407 N N -0.324 117.814 118.700 -0.937 0.000 2.863 407 N HA -0.209 4.531 4.740 0.000 0.000 0.245 407 N C -0.343 175.119 175.510 -0.079 0.000 1.001 407 N CA 1.307 54.138 53.050 -0.366 0.000 0.901 407 N CB -0.679 37.703 38.487 -0.174 0.000 1.124 407 N HN 0.705 nan 8.380 nan 0.000 0.582 408 S N -0.566 115.073 115.700 -0.102 0.000 2.645 408 S HA 0.659 5.129 4.470 0.000 0.000 0.266 408 S C 1.550 176.230 174.600 0.133 0.000 1.258 408 S CA -0.036 58.186 58.200 0.037 0.000 0.990 408 S CB 1.862 65.076 63.200 0.023 0.000 0.967 408 S HN 0.268 nan 8.310 nan 0.000 0.556 409 A N 0.770 123.689 122.820 0.165 0.000 1.940 409 A HA -0.080 4.240 4.320 0.000 0.000 0.219 409 A C 1.953 179.638 177.584 0.169 0.000 1.176 409 A CA 1.818 53.983 52.037 0.213 0.000 0.631 409 A CB -1.184 17.904 19.000 0.147 0.000 0.814 409 A HN 0.905 nan 8.150 nan 0.000 0.446 410 E N -1.490 118.775 120.200 0.109 0.000 2.150 410 E HA -0.157 4.193 4.350 0.000 0.000 0.193 410 E C 1.699 178.333 176.600 0.055 0.000 0.985 410 E CA 1.218 57.665 56.400 0.078 0.000 0.814 410 E CB -0.472 29.269 29.700 0.069 0.000 0.752 410 E HN 0.761 nan 8.360 nan 0.000 0.466 411 Y N 0.117 120.340 120.300 -0.129 0.000 2.097 411 Y HA -0.334 4.216 4.550 0.000 0.000 0.282 411 Y C 1.627 177.373 175.900 -0.256 0.000 1.152 411 Y CA 1.716 59.664 58.100 -0.254 0.000 1.136 411 Y CB -0.467 37.691 38.460 -0.504 0.000 0.975 411 Y HN 0.078 nan 8.280 nan 0.000 0.498 412 Y N 0.072 120.322 120.300 -0.082 0.000 2.200 412 Y HA -0.197 4.353 4.550 0.000 0.000 0.290 412 Y C 2.787 178.624 175.900 -0.105 0.000 1.137 412 Y CA 1.618 59.528 58.100 -0.316 0.000 1.163 412 Y CB -1.040 37.230 38.460 -0.316 0.000 0.988 412 Y HN 0.186 nan 8.280 nan 0.000 0.518 413 Q N -0.084 119.791 119.800 0.126 0.000 2.077 413 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 413 Q C 2.538 178.552 176.000 0.022 0.000 0.989 413 Q CA 1.705 57.569 55.803 0.101 0.000 0.853 413 Q CB -0.351 28.433 28.738 0.077 0.000 0.907 413 Q HN 0.533 nan 8.270 nan 0.000 0.418 414 A N -0.309 122.466 122.820 -0.075 0.000 1.883 414 A HA -0.223 4.097 4.320 0.000 0.000 0.217 414 A C 1.714 179.110 177.584 -0.312 0.000 1.186 414 A CA 1.604 53.519 52.037 -0.204 0.000 0.624 414 A CB -0.903 17.921 19.000 -0.293 0.000 0.822 414 A HN 0.488 nan 8.150 nan 0.000 0.444 415 Y N -0.640 119.443 120.300 -0.361 0.000 2.286 415 Y HA -0.059 4.491 4.550 0.000 0.000 0.293 415 Y C 3.119 179.046 175.900 0.046 0.000 1.124 415 Y CA 1.239 59.101 58.100 -0.397 0.000 1.178 415 Y CB -0.259 37.702 38.460 -0.832 0.000 1.010 415 Y HN 0.362 nan 8.280 nan 0.000 0.536 416 S N -0.066 115.809 115.700 0.291 0.000 2.383 416 S HA -0.196 4.274 4.470 0.000 0.000 0.229 416 S C 1.794 176.505 174.600 0.186 0.000 1.030 416 S CA 1.746 60.151 58.200 0.342 0.000 1.002 416 S CB -0.140 63.273 63.200 0.354 0.000 0.829 416 S HN 0.531 nan 8.310 nan 0.000 0.467 417 E N 0.532 120.796 120.200 0.106 0.000 2.166 417 E HA 0.229 4.579 4.350 0.000 0.000 0.192 417 E C 0.871 177.489 176.600 0.031 0.000 0.967 417 E CA 0.332 56.762 56.400 0.051 0.000 0.840 417 E CB -0.034 29.678 29.700 0.020 0.000 0.795 417 E HN 0.550 nan 8.360 nan 0.000 0.470 418 A N 1.722 124.557 122.820 0.025 0.000 2.511 418 A HA 0.050 4.370 4.320 0.000 0.000 0.242 418 A C 1.310 178.923 177.584 0.047 0.000 1.069 418 A CA 0.427 52.469 52.037 0.010 0.000 0.763 418 A CB 0.360 19.328 19.000 -0.053 0.000 1.001 418 A HN 0.211 nan 8.150 nan 0.000 0.498 419 S N 1.501 117.192 115.700 -0.014 0.000 2.501 419 S HA 0.091 4.561 4.470 0.000 0.000 0.220 419 S C 0.370 174.826 174.600 -0.240 0.000 0.997 419 S CA 0.703 58.847 58.200 -0.093 0.000 0.919 419 S CB -0.253 62.920 63.200 -0.046 0.000 0.778 419 S HN 0.793 nan 8.310 nan 0.000 0.523 420 H N -0.491 118.515 119.070 -0.106 0.000 2.759 420 H HA 0.530 5.086 4.556 0.000 0.000 0.354 420 H C -1.498 173.846 175.328 0.026 0.000 1.074 420 H CA -0.662 55.324 56.048 -0.104 0.000 1.226 420 H CB 0.688 30.358 29.762 -0.155 0.000 1.648 420 H HN 0.241 nan 8.280 nan 0.000 0.529 421 W N 3.057 124.290 121.300 -0.111 0.000 2.478 421 W HA 0.564 5.224 4.660 -0.000 0.000 0.318 421 W C -0.776 175.672 176.519 -0.118 0.000 1.062 421 W CA -0.820 56.408 57.345 -0.195 0.000 1.210 421 W CB 0.946 30.300 29.460 -0.178 0.000 1.325 421 W HN 0.216 nan 8.180 nan 0.000 0.496 422 V N 3.120 122.959 119.914 -0.124 0.000 2.407 422 V HA 0.576 4.696 4.120 0.000 0.000 0.291 422 V C -0.178 175.885 176.094 -0.052 0.000 1.018 422 V CA -0.607 61.620 62.300 -0.122 0.000 0.842 422 V CB 1.297 32.866 31.823 -0.424 0.000 0.996 422 V HN 0.539 nan 8.190 nan 0.000 0.426 423 S N 3.264 119.027 115.700 0.104 0.000 2.618 423 S HA 0.525 4.995 4.470 0.000 0.000 0.277 423 S C 0.147 174.756 174.600 0.014 0.000 1.138 423 S CA -0.442 57.798 58.200 0.068 0.000 0.844 423 S CB 1.872 65.178 63.200 0.176 0.000 1.127 423 S HN 0.843 nan 8.310 nan 0.000 0.474 424 N N 1.164 119.829 118.700 -0.059 0.000 2.171 424 N HA 0.414 5.154 4.740 0.000 0.000 0.212 424 N C -0.185 175.265 175.510 -0.100 0.000 1.184 424 N CA 0.171 53.153 53.050 -0.112 0.000 0.888 424 N CB 0.676 38.994 38.487 -0.282 0.000 1.038 424 N HN 0.624 nan 8.380 nan 0.000 0.517 425 A N 0.271 123.105 122.820 0.023 0.000 2.533 425 A HA 0.676 4.996 4.320 0.000 0.000 0.293 425 A C -0.857 176.909 177.584 0.304 0.000 1.228 425 A CA -0.890 51.233 52.037 0.143 0.000 0.689 425 A CB 1.019 20.099 19.000 0.133 0.000 1.303 425 A HN 0.095 nan 8.150 nan 0.000 0.444 426 R N 0.632 121.356 120.500 0.374 0.000 2.570 426 R HA 0.378 4.718 4.340 0.000 0.000 0.277 426 R C 0.047 176.465 176.300 0.197 0.000 1.039 426 R CA 0.830 57.123 56.100 0.322 0.000 1.065 426 R CB 0.193 30.572 30.300 0.131 0.000 0.964 426 R HN 0.785 nan 8.270 nan 0.000 0.428 427 T N 0.769 115.456 114.554 0.221 0.000 2.902 427 T HA 0.438 4.788 4.350 0.000 0.000 0.283 427 T C -2.387 172.231 174.700 -0.137 0.000 1.009 427 T CA -2.498 59.589 62.100 -0.021 0.000 1.051 427 T CB 1.743 70.523 68.868 -0.147 0.000 0.999 427 T HN 0.232 nan 8.240 nan 0.000 0.474 428 P HA 0.196 nan 4.420 nan 0.000 0.268 428 P C 0.619 177.613 177.300 -0.511 0.000 1.205 428 P CA -0.332 62.434 63.100 -0.556 0.000 0.771 428 P CB 0.434 31.440 31.700 -1.156 0.000 0.858 429 L N 1.938 122.949 121.223 -0.352 0.000 2.395 429 L HA -0.109 4.231 4.340 0.000 0.000 0.218 429 L C 1.587 178.415 176.870 -0.071 0.000 1.130 429 L CA 0.828 55.577 54.840 -0.151 0.000 0.826 429 L CB -0.709 41.306 42.059 -0.073 0.000 0.941 429 L HN 0.512 nan 8.230 nan 0.000 0.451 430 Y N -1.488 118.841 120.300 0.049 0.000 2.553 430 Y HA 0.270 4.820 4.550 0.000 0.000 0.303 430 Y C 0.467 176.456 175.900 0.148 0.000 1.194 430 Y CA -0.602 57.550 58.100 0.086 0.000 1.305 430 Y CB -1.060 37.450 38.460 0.084 0.000 1.045 430 Y HN -0.033 nan 8.280 nan 0.000 0.514 431 L N 2.023 123.273 121.223 0.045 0.000 2.317 431 L HA 0.366 4.706 4.340 0.000 0.000 0.281 431 L C -0.569 176.471 176.870 0.283 0.000 1.024 431 L CA -0.703 54.204 54.840 0.111 0.000 0.810 431 L CB 1.119 42.938 42.059 -0.399 0.000 1.240 431 L HN 0.108 nan 8.230 nan 0.000 0.427 432 N N 3.312 122.294 118.700 0.469 0.000 2.439 432 N HA 0.134 4.874 4.740 0.000 0.000 0.249 432 N C -0.525 175.204 175.510 0.366 0.000 1.003 432 N CA -0.285 52.961 53.050 0.327 0.000 0.942 432 N CB 1.723 40.305 38.487 0.159 0.000 1.115 432 N HN 0.352 nan 8.380 nan 0.000 0.505 433 K N 3.234 123.722 120.400 0.147 0.000 2.206 433 K HA 0.132 4.452 4.320 0.000 0.000 0.268 433 K C -0.105 176.385 176.600 -0.182 0.000 1.111 433 K CA -0.264 55.870 56.287 -0.255 0.000 0.955 433 K CB 0.295 32.531 32.500 -0.439 0.000 1.406 433 K HN 0.391 nan 8.250 nan 0.000 0.427 434 K N 1.548 121.863 120.400 -0.142 0.000 2.187 434 K HA -0.059 4.261 4.320 0.000 0.000 0.247 434 K C 0.862 177.374 176.600 -0.147 0.000 1.019 434 K CA -0.154 56.067 56.287 -0.110 0.000 0.893 434 K CB 0.460 32.917 32.500 -0.072 0.000 1.025 434 K HN 0.315 nan 8.250 nan 0.000 0.500 435 E N 0.728 120.862 120.200 -0.110 0.000 2.472 435 E HA -0.147 4.203 4.350 0.000 0.000 0.200 435 E C 1.020 177.548 176.600 -0.120 0.000 1.046 435 E CA 0.850 57.185 56.400 -0.108 0.000 0.871 435 E CB -0.074 29.578 29.700 -0.079 0.000 0.806 435 E HN 0.412 nan 8.360 nan 0.000 0.533 436 N N -0.495 118.129 118.700 -0.127 0.000 2.392 436 N HA 0.025 4.765 4.740 0.000 0.000 0.177 436 N C -0.403 174.998 175.510 -0.183 0.000 1.066 436 N CA 0.301 53.276 53.050 -0.125 0.000 0.895 436 N CB 0.450 38.881 38.487 -0.092 0.000 0.988 436 N HN 0.105 nan 8.380 nan 0.000 0.457 437 Q N -1.044 118.604 119.800 -0.253 0.000 2.351 437 Q HA 0.486 4.826 4.340 0.000 0.000 0.273 437 Q C -1.074 174.654 176.000 -0.453 0.000 1.077 437 Q CA -0.686 54.888 55.803 -0.382 0.000 0.843 437 Q CB 2.058 30.519 28.738 -0.461 0.000 1.367 437 Q HN -0.026 nan 8.270 nan 0.000 0.449 438 T N 1.447 115.666 114.554 -0.557 0.000 2.815 438 T HA 0.229 4.579 4.350 0.000 0.000 0.289 438 T C -1.567 172.994 174.700 -0.232 0.000 1.000 438 T CA -0.483 61.376 62.100 -0.402 0.000 0.958 438 T CB 0.336 68.906 68.868 -0.497 0.000 0.944 438 T HN 0.331 nan 8.240 nan 0.000 0.442 439 Y N 4.973 125.101 120.300 -0.286 0.000 2.385 439 Y HA 0.543 5.093 4.550 0.000 0.000 0.341 439 Y C -0.788 175.123 175.900 0.017 0.000 0.965 439 Y CA -2.278 55.737 58.100 -0.143 0.000 1.180 439 Y CB 0.046 38.409 38.460 -0.162 0.000 1.139 439 Y HN 0.561 nan 8.280 nan 0.000 0.502 440 I N 6.333 127.056 120.570 0.256 0.000 2.312 440 I HA 0.189 4.359 4.170 0.000 0.000 0.290 440 I C -0.475 175.569 176.117 -0.120 0.000 1.008 440 I CA -0.874 60.472 61.300 0.077 0.000 1.226 440 I CB 1.452 39.536 38.000 0.140 0.000 1.371 440 I HN 0.434 nan 8.210 nan 0.000 0.468 441 Q N 4.403 123.950 119.800 -0.423 0.000 2.368 441 Q HA 0.192 4.532 4.340 0.000 0.000 0.256 441 Q C 0.897 176.720 176.000 -0.294 0.000 0.980 441 Q CA -0.392 55.030 55.803 -0.635 0.000 0.887 441 Q CB 1.404 29.130 28.738 -1.686 0.000 1.221 441 Q HN 0.788 nan 8.270 nan 0.000 0.458 442 T N 1.626 116.137 114.554 -0.072 0.000 2.985 442 T HA -0.041 4.309 4.350 0.000 0.000 0.266 442 T C 0.760 175.647 174.700 0.311 0.000 1.076 442 T CA 0.292 62.471 62.100 0.131 0.000 1.135 442 T CB -0.432 68.546 68.868 0.183 0.000 0.890 442 T HN 0.713 nan 8.240 nan 0.000 0.480 443 W N 2.874 124.101 121.300 -0.121 0.000 2.820 443 W HA -0.322 4.338 4.660 0.000 0.000 0.185 443 W C -0.876 175.708 176.519 0.110 0.000 0.638 443 W CA 1.196 58.535 57.345 -0.008 0.000 0.536 443 W CB -1.073 28.386 29.460 -0.001 0.000 2.137 443 W HN 0.637 nan 8.180 nan 0.000 0.382 444 N N 1.291 119.801 118.700 -0.317 0.000 2.595 444 N HA 0.513 5.253 4.740 0.000 0.000 0.291 444 N C -0.452 174.905 175.510 -0.255 0.000 1.706 444 N CA 0.412 53.239 53.050 -0.373 0.000 0.867 444 N CB 0.792 39.110 38.487 -0.282 0.000 1.414 444 N HN 1.113 nan 8.380 nan 0.000 0.492 445 G N -0.548 108.159 108.800 -0.155 0.000 2.402 445 G HA2 0.049 4.009 3.960 0.000 0.000 0.666 445 G HA3 0.049 4.009 3.960 0.000 0.000 0.666 445 G C -0.917 174.369 174.900 0.642 0.000 1.402 445 G CA -0.942 44.271 45.100 0.188 0.000 0.920 445 G HN 0.118 nan 8.290 nan 0.000 0.651 446 T N 3.863 118.754 114.554 0.562 0.000 2.867 446 T HA 0.428 4.778 4.350 0.000 0.000 0.297 446 T C -1.912 172.994 174.700 0.343 0.000 0.989 446 T CA 0.199 62.462 62.100 0.272 0.000 1.159 446 T CB 0.860 69.546 68.868 -0.303 0.000 0.928 446 T HN 0.436 nan 8.240 nan 0.000 0.538 447 P HA 0.256 nan 4.420 nan 0.000 0.275 447 P C 0.260 177.899 177.300 0.566 0.000 1.228 447 P CA -0.492 62.896 63.100 0.480 0.000 0.786 447 P CB 0.837 32.777 31.700 0.400 0.000 0.927 448 L N 2.308 123.840 121.223 0.516 0.000 2.675 448 L HA 0.347 4.687 4.340 0.000 0.000 0.178 448 L C 0.168 177.166 176.870 0.214 0.000 1.135 448 L CA 0.976 56.034 54.840 0.363 0.000 0.855 448 L CB -0.435 41.677 42.059 0.088 0.000 1.235 448 L HN 0.083 nan 8.230 nan 0.000 0.499 449 K N 1.408 121.883 120.400 0.125 0.000 2.319 449 K HA 0.189 4.509 4.320 0.000 0.000 0.265 449 K C -0.434 176.248 176.600 0.136 0.000 1.000 449 K CA -0.169 56.241 56.287 0.205 0.000 0.943 449 K CB 0.233 32.882 32.500 0.248 0.000 0.950 449 K HN 0.132 nan 8.250 nan 0.000 0.485 450 R N 1.816 122.257 120.500 -0.099 0.000 2.590 450 R HA 0.129 4.469 4.340 0.000 0.000 0.274 450 R C -0.208 176.133 176.300 0.067 0.000 1.061 450 R CA -0.421 55.508 56.100 -0.285 0.000 1.081 450 R CB -0.096 29.989 30.300 -0.358 0.000 0.984 450 R HN 0.325 nan 8.270 nan 0.000 0.448 451 L N -0.397 120.924 121.223 0.163 0.000 2.277 451 L HA 0.829 5.169 4.340 0.000 0.000 0.254 451 L C 0.622 177.447 176.870 -0.074 0.000 1.044 451 L CA -1.207 53.715 54.840 0.137 0.000 0.842 451 L CB 0.081 42.312 42.059 0.287 0.000 1.422 451 L HN 0.791 nan 8.230 nan 0.000 0.422 452 A N 1.030 123.773 122.820 -0.129 0.000 5.391 452 A HA -0.414 3.906 4.320 0.000 0.000 0.315 452 A C 1.463 178.889 177.584 -0.263 0.000 1.874 452 A CA 1.923 53.672 52.037 -0.481 0.000 0.714 452 A CB -2.239 16.222 19.000 -0.899 0.000 1.335 452 A HN 1.329 nan 8.150 nan 0.000 0.382 453 N N 0.210 118.549 118.700 -0.602 0.000 2.443 453 N HA -0.066 4.674 4.740 0.000 0.000 0.184 453 N C 0.874 176.212 175.510 -0.288 0.000 1.037 453 N CA 2.015 54.728 53.050 -0.562 0.000 0.896 453 N CB -0.308 37.327 38.487 -1.421 0.000 0.959 453 N HN 0.535 nan 8.380 nan 0.000 0.442 454 D N -0.568 119.688 120.400 -0.241 0.000 2.355 454 D HA 0.039 4.679 4.640 0.000 0.000 0.218 454 D C 0.313 176.563 176.300 -0.083 0.000 1.004 454 D CA 0.242 54.167 54.000 -0.126 0.000 0.880 454 D CB -0.001 40.788 40.800 -0.019 0.000 0.911 454 D HN 0.390 nan 8.370 nan 0.000 0.528 455 M N 0.107 119.676 119.600 -0.050 0.000 2.240 455 M HA 0.060 4.540 4.480 0.000 0.000 0.333 455 M C 1.437 177.723 176.300 -0.023 0.000 1.110 455 M CA 0.128 55.412 55.300 -0.027 0.000 1.173 455 M CB 1.336 33.948 32.600 0.021 0.000 1.458 455 M HN -0.317 nan 8.290 nan 0.000 0.458 456 K N 1.470 121.846 120.400 -0.039 0.000 2.161 456 K HA 0.240 4.560 4.320 0.000 0.000 0.205 456 K C -0.201 176.386 176.600 -0.022 0.000 1.035 456 K CA 0.591 56.858 56.287 -0.034 0.000 0.970 456 K CB 0.509 32.977 32.500 -0.054 0.000 0.866 456 K HN 0.501 nan 8.250 nan 0.000 0.461 457 V N -0.047 119.844 119.914 -0.039 0.000 3.074 457 V HA 0.583 4.703 4.120 0.000 0.000 0.314 457 V C -1.596 174.461 176.094 -0.061 0.000 1.117 457 V CA -0.830 61.447 62.300 -0.037 0.000 1.014 457 V CB 2.371 34.170 31.823 -0.041 0.000 1.057 457 V HN -0.107 nan 8.190 nan 0.000 0.438 458 V N 5.457 125.330 119.914 -0.068 0.000 2.763 458 V HA 0.282 4.402 4.120 0.000 0.000 0.257 458 V C 0.381 176.427 176.094 -0.081 0.000 0.906 458 V CA -0.529 61.698 62.300 -0.123 0.000 0.894 458 V CB 1.127 32.788 31.823 -0.272 0.000 1.052 458 V HN 0.932 nan 8.190 nan 0.000 0.491 459 R N 1.537 122.004 120.500 -0.055 0.000 4.160 459 R HA 0.227 4.567 4.340 0.000 0.000 0.216 459 R C 0.013 176.302 176.300 -0.020 0.000 2.009 459 R CA -0.344 55.739 56.100 -0.028 0.000 1.664 459 R CB -0.122 30.164 30.300 -0.024 0.000 1.216 459 R HN 0.377 nan 8.270 nan 0.000 0.648 460 M N 3.249 122.831 119.600 -0.031 0.000 2.251 460 M HA 0.202 4.682 4.480 0.000 0.000 0.346 460 M C -1.963 174.354 176.300 0.028 0.000 1.499 460 M CA -3.374 51.922 55.300 -0.007 0.000 1.128 460 M CB 0.582 33.162 32.600 -0.034 0.000 1.809 460 M HN 0.144 nan 8.290 nan 0.000 0.464 461 P HA 0.048 nan 4.420 nan 0.000 0.266 461 P C 0.923 178.256 177.300 0.055 0.000 1.186 461 P CA 0.947 64.070 63.100 0.039 0.000 0.767 461 P CB 0.399 32.121 31.700 0.037 0.000 0.820 462 G N 0.675 109.507 108.800 0.052 0.000 2.328 462 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 462 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 462 G C 0.310 175.255 174.900 0.074 0.000 1.014 462 G CA 0.721 45.857 45.100 0.060 0.000 0.620 462 G HN 0.927 nan 8.290 nan 0.000 0.530 463 T N 0.407 115.013 114.554 0.086 0.000 2.952 463 T HA 0.615 4.965 4.350 0.000 0.000 0.305 463 T C 0.446 175.210 174.700 0.107 0.000 1.064 463 T CA 0.982 63.150 62.100 0.114 0.000 1.008 463 T CB 1.322 70.293 68.868 0.173 0.000 1.078 463 T HN 1.096 nan 8.240 nan 0.000 0.459 464 T N 2.045 116.664 114.554 0.109 0.000 2.754 464 T HA 0.281 4.631 4.350 0.000 0.000 0.286 464 T C 1.562 176.345 174.700 0.138 0.000 0.997 464 T CA 0.121 62.278 62.100 0.095 0.000 0.982 464 T CB 0.375 69.291 68.868 0.081 0.000 1.027 464 T HN 0.524 nan 8.240 nan 0.000 0.529 465 T N 2.301 116.921 114.554 0.110 0.000 2.674 465 T HA 0.019 4.369 4.350 0.000 0.000 0.265 465 T C -0.832 174.006 174.700 0.229 0.000 1.039 465 T CA 1.582 63.772 62.100 0.150 0.000 1.150 465 T CB -1.333 67.589 68.868 0.090 0.000 0.864 465 T HN 0.581 nan 8.240 nan 0.000 0.427 466 P HA -0.037 nan 4.420 nan 0.000 0.215 466 P C 1.369 178.763 177.300 0.156 0.000 1.157 466 P CA 1.280 64.471 63.100 0.152 0.000 0.868 466 P CB -0.005 31.755 31.700 0.099 0.000 0.788 467 K N -1.749 118.736 120.400 0.143 0.000 2.147 467 K HA -0.182 4.138 4.320 0.000 0.000 0.205 467 K C 2.244 178.944 176.600 0.167 0.000 1.049 467 K CA 1.134 57.494 56.287 0.122 0.000 0.936 467 K CB -0.600 31.961 32.500 0.102 0.000 0.722 467 K HN 0.176 nan 8.250 nan 0.000 0.446 468 Y N 1.648 122.020 120.300 0.120 0.000 2.293 468 Y HA -0.168 4.382 4.550 0.000 0.000 0.291 468 Y C 1.580 177.629 175.900 0.247 0.000 1.137 468 Y CA 1.456 59.661 58.100 0.174 0.000 1.202 468 Y CB 0.239 38.808 38.460 0.182 0.000 0.990 468 Y HN -0.120 nan 8.280 nan 0.000 0.537 469 K N 0.013 120.571 120.400 0.263 0.000 2.137 469 K HA -0.082 4.238 4.320 0.000 0.000 0.202 469 K C 2.240 178.878 176.600 0.064 0.000 1.052 469 K CA 0.914 57.358 56.287 0.262 0.000 0.961 469 K CB -0.170 32.572 32.500 0.402 0.000 0.741 469 K HN 0.257 nan 8.250 nan 0.000 0.452 470 R N 1.581 122.091 120.500 0.017 0.000 2.103 470 R HA -0.160 4.181 4.340 0.000 0.000 0.242 470 R C 1.779 177.988 176.300 -0.152 0.000 1.142 470 R CA 1.783 57.823 56.100 -0.100 0.000 0.960 470 R CB -0.115 30.159 30.300 -0.043 0.000 0.858 470 R HN 0.104 nan 8.270 nan 0.000 0.439 471 N N -0.130 118.516 118.700 -0.090 0.000 2.142 471 N HA -0.152 4.588 4.740 0.000 0.000 0.186 471 N C 1.500 176.916 175.510 -0.157 0.000 1.023 471 N CA 1.142 54.121 53.050 -0.117 0.000 0.852 471 N CB -0.432 38.006 38.487 -0.081 0.000 0.998 471 N HN 0.156 nan 8.380 nan 0.000 0.424 472 F N 2.294 122.077 119.950 -0.279 0.000 2.126 472 F HA -0.146 4.381 4.527 0.000 0.000 0.299 472 F C 2.223 177.830 175.800 -0.322 0.000 1.096 472 F CA 1.139 59.007 58.000 -0.221 0.000 1.255 472 F CB -0.465 38.482 39.000 -0.088 0.000 0.997 472 F HN 0.060 nan 8.300 nan 0.000 0.479 473 N N 0.457 118.927 118.700 -0.383 0.000 2.188 473 N HA -0.157 4.583 4.740 0.000 0.000 0.184 473 N C 1.975 177.161 175.510 -0.541 0.000 1.018 473 N CA 1.252 53.735 53.050 -0.946 0.000 0.858 473 N CB -0.218 37.246 38.487 -1.704 0.000 0.989 473 N HN 0.243 nan 8.380 nan 0.000 0.426 474 R N 0.102 120.373 120.500 -0.381 0.000 2.080 474 R HA -0.178 4.162 4.340 0.000 0.000 0.236 474 R C 1.989 178.129 176.300 -0.266 0.000 1.137 474 R CA 1.822 57.759 56.100 -0.272 0.000 0.943 474 R CB -0.365 29.821 30.300 -0.190 0.000 0.846 474 R HN 0.329 nan 8.270 nan 0.000 0.431 475 E N 0.362 120.392 120.200 -0.283 0.000 2.077 475 E HA -0.163 4.187 4.350 0.000 0.000 0.193 475 E C 1.806 178.010 176.600 -0.661 0.000 0.989 475 E CA 2.271 58.490 56.400 -0.303 0.000 0.800 475 E CB -0.289 29.244 29.700 -0.278 0.000 0.746 475 E HN 0.389 nan 8.360 nan 0.000 0.452 476 T N -1.696 112.327 114.554 -0.885 0.000 2.962 476 T HA -0.129 4.221 4.350 0.000 0.000 0.270 476 T C 1.951 176.193 174.700 -0.763 0.000 1.088 476 T CA 1.390 62.602 62.100 -1.480 0.000 1.127 476 T CB -0.725 67.537 68.868 -1.009 0.000 0.883 476 T HN 0.221 nan 8.240 nan 0.000 0.493 477 S N 1.782 117.216 115.700 -0.443 0.000 2.453 477 S HA -0.023 4.447 4.470 0.000 0.000 0.231 477 S C 2.087 176.584 174.600 -0.172 0.000 1.005 477 S CA 0.055 58.105 58.200 -0.251 0.000 0.949 477 S CB -0.499 62.574 63.200 -0.213 0.000 0.774 477 S HN 0.660 nan 8.310 nan 0.000 0.510 478 R N -0.434 119.973 120.500 -0.155 0.000 2.276 478 R HA 0.087 4.427 4.340 0.000 0.000 0.203 478 R C -0.314 176.073 176.300 0.145 0.000 1.017 478 R CA 0.116 56.236 56.100 0.034 0.000 1.010 478 R CB -0.122 30.292 30.300 0.191 0.000 0.900 478 R HN 0.431 nan 8.270 nan 0.000 0.469 479 W N 2.450 123.627 121.300 -0.204 0.000 2.446 479 W HA 0.047 4.707 4.660 0.000 0.000 0.316 479 W C 0.630 176.993 176.519 -0.261 0.000 1.376 479 W CA -1.086 56.031 57.345 -0.380 0.000 1.300 479 W CB -0.019 29.191 29.460 -0.416 0.000 1.351 479 W HN 0.041 nan 8.180 nan 0.000 0.530 480 D N 1.522 121.893 120.400 -0.049 0.000 2.149 480 D HA -0.077 4.563 4.640 0.000 0.000 0.206 480 D C -0.141 175.896 176.300 -0.439 0.000 0.967 480 D CA 1.509 55.369 54.000 -0.234 0.000 0.848 480 D CB 0.143 40.816 40.800 -0.212 0.000 0.998 480 D HN 0.225 nan 8.370 nan 0.000 0.474 481 Y N -0.506 119.783 120.300 -0.018 0.000 2.499 481 Y HA 0.479 5.029 4.550 0.000 0.000 0.347 481 Y C -0.573 175.279 175.900 -0.081 0.000 0.987 481 Y CA -1.240 56.855 58.100 -0.009 0.000 1.044 481 Y CB 2.163 40.636 38.460 0.021 0.000 1.245 481 Y HN -0.271 nan 8.280 nan 0.000 0.461 482 L N 4.179 125.468 121.223 0.110 0.000 2.415 482 L HA 0.599 4.939 4.340 0.000 0.000 0.268 482 L C -1.172 175.729 176.870 0.051 0.000 0.984 482 L CA -0.384 54.434 54.840 -0.036 0.000 0.853 482 L CB 0.524 42.575 42.059 -0.013 0.000 1.215 482 L HN 0.605 nan 8.230 nan 0.000 0.419 483 I N 2.980 123.575 120.570 0.041 0.000 2.813 483 I HA 0.188 4.358 4.170 0.000 0.000 0.287 483 I C 0.602 176.773 176.117 0.089 0.000 1.196 483 I CA 0.751 62.083 61.300 0.053 0.000 1.421 483 I CB 0.953 38.986 38.000 0.056 0.000 1.365 483 I HN 0.762 nan 8.210 nan 0.000 0.591 484 S N 5.860 121.558 115.700 -0.003 0.000 2.541 484 S HA 0.574 5.044 4.470 0.000 0.000 0.280 484 S C -2.235 172.232 174.600 -0.223 0.000 1.112 484 S CA -1.317 56.889 58.200 0.011 0.000 0.925 484 S CB 1.922 65.181 63.200 0.098 0.000 1.067 484 S HN 0.331 nan 8.310 nan 0.000 0.479 485 P HA 0.255 nan 4.420 nan 0.000 0.252 485 P C -0.925 176.274 177.300 -0.168 0.000 1.211 485 P CA 0.301 63.245 63.100 -0.259 0.000 0.824 485 P CB -0.173 31.409 31.700 -0.197 0.000 1.077 486 N N -3.115 115.487 118.700 -0.163 0.000 3.049 486 N HA 0.197 4.937 4.740 0.000 0.000 0.244 486 N C 0.313 175.727 175.510 -0.160 0.000 1.203 486 N CA -0.821 52.130 53.050 -0.164 0.000 0.945 486 N CB 0.497 38.883 38.487 -0.168 0.000 1.616 486 N HN -0.447 nan 8.380 nan 0.000 0.505 487 R N 0.764 121.168 120.500 -0.159 0.000 2.112 487 R HA -0.217 4.123 4.340 0.000 0.000 0.242 487 R C 1.615 177.826 176.300 -0.148 0.000 1.137 487 R CA 2.222 58.236 56.100 -0.144 0.000 0.944 487 R CB -1.287 28.932 30.300 -0.135 0.000 0.857 487 R HN 0.768 nan 8.270 nan 0.000 0.435 488 Y N 0.232 120.355 120.300 -0.295 0.000 2.096 488 Y HA -0.321 4.229 4.550 -0.000 0.000 0.278 488 Y C 2.210 177.885 175.900 -0.376 0.000 1.192 488 Y CA 2.491 60.414 58.100 -0.294 0.000 1.143 488 Y CB -0.632 37.655 38.460 -0.288 0.000 0.963 488 Y HN 0.137 nan 8.280 nan 0.000 0.505 489 S N -0.542 114.979 115.700 -0.298 0.000 2.368 489 S HA -0.165 4.305 4.470 0.000 0.000 0.224 489 S C 1.870 175.924 174.600 -0.909 0.000 1.029 489 S CA 1.554 59.300 58.200 -0.757 0.000 0.988 489 S CB -0.526 62.261 63.200 -0.688 0.000 0.838 489 S HN 0.637 nan 8.310 nan 0.000 0.462 490 T N 1.591 115.862 114.554 -0.473 0.000 2.684 490 T HA -0.122 4.228 4.350 0.000 0.000 0.267 490 T C 1.762 176.325 174.700 -0.228 0.000 1.036 490 T CA 1.518 63.479 62.100 -0.231 0.000 1.148 490 T CB -0.380 68.419 68.868 -0.115 0.000 0.863 490 T HN 0.352 nan 8.240 nan 0.000 0.436 491 E N 0.419 120.453 120.200 -0.277 0.000 2.147 491 E HA -0.115 4.235 4.350 0.000 0.000 0.199 491 E C 1.937 178.335 176.600 -0.337 0.000 1.005 491 E CA 1.096 57.338 56.400 -0.263 0.000 0.810 491 E CB -0.265 29.271 29.700 -0.274 0.000 0.736 491 E HN 0.524 nan 8.360 nan 0.000 0.460 492 I N -0.769 119.481 120.570 -0.534 0.000 2.296 492 I HA -0.168 4.002 4.170 0.000 0.000 0.242 492 I C 1.600 177.467 176.117 -0.415 0.000 1.087 492 I CA 0.304 61.212 61.300 -0.653 0.000 1.393 492 I CB -0.211 37.130 38.000 -1.099 0.000 1.093 492 I HN 0.090 nan 8.210 nan 0.000 0.421 493 F N 1.417 121.130 119.950 -0.395 0.000 2.065 493 F HA -0.260 4.267 4.527 0.000 0.000 0.298 493 F C 2.715 178.406 175.800 -0.182 0.000 1.112 493 F CA 1.578 59.405 58.000 -0.289 0.000 1.212 493 F CB -1.326 37.679 39.000 0.009 0.000 0.975 493 F HN 0.047 nan 8.300 nan 0.000 0.476 494 R N 0.030 120.570 120.500 0.068 0.000 2.154 494 R HA -0.208 4.132 4.340 0.000 0.000 0.248 494 R C 2.433 178.692 176.300 -0.067 0.000 1.155 494 R CA 1.917 58.030 56.100 0.021 0.000 0.979 494 R CB -0.411 29.880 30.300 -0.015 0.000 0.869 494 R HN 0.298 nan 8.270 nan 0.000 0.452 495 S N -0.937 114.660 115.700 -0.172 0.000 2.398 495 S HA 0.108 4.578 4.470 0.000 0.000 0.220 495 S C 2.006 176.321 174.600 -0.475 0.000 1.046 495 S CA 0.483 58.523 58.200 -0.267 0.000 0.953 495 S CB -0.166 62.893 63.200 -0.236 0.000 0.856 495 S HN 0.493 nan 8.310 nan 0.000 0.506 496 A N 0.258 122.778 122.820 -0.499 0.000 1.933 496 A HA 0.138 4.458 4.320 0.000 0.000 0.218 496 A C 1.655 178.715 177.584 -0.874 0.000 1.175 496 A CA 1.205 52.813 52.037 -0.715 0.000 0.628 496 A CB -0.787 17.775 19.000 -0.731 0.000 0.814 496 A HN 0.695 nan 8.150 nan 0.000 0.444 497 F N -3.068 116.639 119.950 -0.405 0.000 2.653 497 F HA 0.150 4.677 4.527 0.000 0.000 0.304 497 F C -0.116 175.788 175.800 0.174 0.000 1.092 497 F CA -0.632 57.271 58.000 -0.162 0.000 1.279 497 F CB 0.310 39.255 39.000 -0.093 0.000 1.044 497 F HN 0.327 nan 8.300 nan 0.000 0.564 498 W N 0.626 121.943 121.300 0.029 0.000 5.361 498 W HA -0.226 4.434 4.660 0.000 0.000 0.385 498 W C -0.363 176.155 176.519 -0.001 0.000 1.458 498 W CA -0.122 57.217 57.345 -0.010 0.000 0.922 498 W CB -2.018 27.417 29.460 -0.043 0.000 2.606 498 W HN -0.072 nan 8.180 nan 0.000 1.450 499 M N 0.216 119.932 119.600 0.193 0.000 2.314 499 M HA 0.228 4.708 4.480 0.000 0.000 0.342 499 M C 0.602 176.959 176.300 0.096 0.000 1.171 499 M CA 0.074 55.467 55.300 0.155 0.000 1.098 499 M CB 0.616 33.337 32.600 0.201 0.000 1.559 499 M HN -0.155 nan 8.290 nan 0.000 0.459 500 D N 1.555 121.996 120.400 0.070 0.000 2.280 500 D HA 0.097 4.737 4.640 0.000 0.000 0.243 500 D C 0.854 177.182 176.300 0.046 0.000 1.129 500 D CA -0.102 53.923 54.000 0.042 0.000 0.848 500 D CB 1.035 41.846 40.800 0.018 0.000 1.107 500 D HN 0.644 nan 8.370 nan 0.000 0.471 501 E N 2.203 122.426 120.200 0.038 0.000 2.219 501 E HA -0.256 4.094 4.350 0.000 0.000 0.198 501 E C 0.896 177.524 176.600 0.045 0.000 0.998 501 E CA 1.339 57.763 56.400 0.041 0.000 0.818 501 E CB 0.234 29.945 29.700 0.020 0.000 0.741 501 E HN 0.472 nan 8.360 nan 0.000 0.477 502 E N -0.040 120.180 120.200 0.034 0.000 2.097 502 E HA -0.220 4.130 4.350 0.000 0.000 0.196 502 E C 2.182 178.816 176.600 0.057 0.000 1.000 502 E CA 1.229 57.652 56.400 0.037 0.000 0.804 502 E CB -0.054 29.654 29.700 0.014 0.000 0.740 502 E HN 0.236 nan 8.360 nan 0.000 0.454 503 R N 0.124 120.645 120.500 0.034 0.000 2.236 503 R HA 0.077 4.417 4.340 0.000 0.000 0.208 503 R C 0.571 176.947 176.300 0.128 0.000 1.036 503 R CA 0.126 56.236 56.100 0.017 0.000 1.001 503 R CB 0.055 30.332 30.300 -0.038 0.000 0.896 503 R HN 0.101 nan 8.270 nan 0.000 0.464 504 I N 1.552 122.198 120.570 0.125 0.000 2.529 504 I HA 0.012 4.182 4.170 0.000 0.000 0.284 504 I C -0.181 176.011 176.117 0.125 0.000 1.082 504 I CA 0.181 61.566 61.300 0.141 0.000 1.406 504 I CB 0.868 38.948 38.000 0.133 0.000 1.405 504 I HN -0.015 nan 8.210 nan 0.000 0.548 505 L N 7.169 128.456 121.223 0.106 0.000 2.356 505 L HA 0.322 4.662 4.340 0.000 0.000 0.264 505 L C -0.022 176.809 176.870 -0.064 0.000 1.029 505 L CA -0.383 54.471 54.840 0.024 0.000 0.897 505 L CB 0.541 42.629 42.059 0.049 0.000 1.256 505 L HN 0.547 nan 8.230 nan 0.000 0.444 506 E N 4.369 124.518 120.200 -0.085 0.000 1.800 506 E HA 0.025 4.375 4.350 0.000 0.000 0.262 506 E C 0.831 177.313 176.600 -0.197 0.000 1.219 506 E CA 0.151 56.475 56.400 -0.126 0.000 1.051 506 E CB 0.236 29.870 29.700 -0.109 0.000 1.074 506 E HN 0.646 nan 8.360 nan 0.000 0.433 507 I N -1.489 118.945 120.570 -0.226 0.000 4.442 507 I HA 0.376 4.546 4.170 0.000 0.000 0.331 507 I C 0.643 176.652 176.117 -0.180 0.000 1.364 507 I CA -0.423 60.716 61.300 -0.268 0.000 1.207 507 I CB 0.674 38.413 38.000 -0.435 0.000 1.298 507 I HN 0.368 nan 8.210 nan 0.000 0.463 508 G N 1.414 110.100 108.800 -0.191 0.000 2.758 508 G HA2 -0.232 3.728 3.960 0.000 0.000 0.686 508 G HA3 -0.232 3.728 3.960 0.000 0.000 0.686 508 G C -1.112 173.709 174.900 -0.132 0.000 1.389 508 G CA -0.694 44.306 45.100 -0.167 0.000 0.845 508 G HN 0.234 nan 8.290 nan 0.000 0.572 509 Y N 1.325 121.666 120.300 0.069 0.000 2.359 509 Y HA 0.396 4.946 4.550 -0.000 0.000 0.334 509 Y C -0.707 175.223 175.900 0.050 0.000 1.058 509 Y CA -1.354 56.797 58.100 0.083 0.000 1.244 509 Y CB 1.194 39.724 38.460 0.115 0.000 1.187 509 Y HN 0.285 nan 8.280 nan 0.000 0.510 510 P HA -0.234 nan 4.420 nan 0.000 0.217 510 P C 1.050 178.358 177.300 0.013 0.000 1.148 510 P CA 1.911 65.101 63.100 0.150 0.000 0.828 510 P CB 0.184 32.013 31.700 0.214 0.000 0.783 511 R N -1.403 119.101 120.500 0.007 0.000 2.280 511 R HA 0.047 4.387 4.340 0.000 0.000 0.207 511 R C 0.924 177.071 176.300 -0.255 0.000 1.043 511 R CA 1.132 57.077 56.100 -0.259 0.000 1.006 511 R CB -1.006 29.268 30.300 -0.043 0.000 0.885 511 R HN 0.077 nan 8.270 nan 0.000 0.467 512 N N 0.524 119.206 118.700 -0.029 0.000 2.279 512 N HA 0.018 4.758 4.740 0.000 0.000 0.226 512 N C -0.286 175.241 175.510 0.029 0.000 1.126 512 N CA 0.090 53.170 53.050 0.051 0.000 0.846 512 N CB 0.659 39.250 38.487 0.174 0.000 1.050 512 N HN 0.209 nan 8.380 nan 0.000 0.502 513 D N -0.155 120.216 120.400 -0.048 0.000 2.123 513 D HA -0.091 4.549 4.640 0.000 0.000 0.200 513 D C 2.082 178.425 176.300 0.071 0.000 0.976 513 D CA 0.863 54.883 54.000 0.032 0.000 0.831 513 D CB 0.108 40.952 40.800 0.074 0.000 0.974 513 D HN 0.140 nan 8.370 nan 0.000 0.469 514 V N -0.110 119.840 119.914 0.060 0.000 2.490 514 V HA -0.168 3.952 4.120 0.000 0.000 0.250 514 V C 2.368 178.561 176.094 0.163 0.000 1.061 514 V CA 1.041 63.438 62.300 0.162 0.000 1.064 514 V CB -1.029 30.951 31.823 0.261 0.000 0.670 514 V HN 0.173 nan 8.190 nan 0.000 0.461 515 L N -0.371 120.935 121.223 0.137 0.000 2.450 515 L HA -0.055 4.285 4.340 0.000 0.000 0.224 515 L C 2.102 179.042 176.870 0.116 0.000 1.149 515 L CA 0.865 55.789 54.840 0.140 0.000 0.816 515 L CB -0.321 41.825 42.059 0.145 0.000 0.932 515 L HN 0.348 nan 8.230 nan 0.000 0.449 516 V N -1.917 118.064 119.914 0.111 0.000 2.996 516 V HA 0.034 4.154 4.120 0.000 0.000 0.235 516 V C 1.700 177.851 176.094 0.095 0.000 1.205 516 V CA 0.406 62.766 62.300 0.099 0.000 1.225 516 V CB -0.179 31.701 31.823 0.095 0.000 0.995 516 V HN 0.295 nan 8.190 nan 0.000 0.484 517 N N 1.041 119.801 118.700 0.100 0.000 2.459 517 N HA -0.023 4.717 4.740 0.000 0.000 0.181 517 N C 1.318 176.886 175.510 0.097 0.000 1.046 517 N CA 0.815 53.921 53.050 0.093 0.000 0.904 517 N CB 0.004 38.547 38.487 0.094 0.000 0.964 517 N HN 0.388 nan 8.380 nan 0.000 0.444 518 R N -0.690 119.890 120.500 0.132 0.000 2.549 518 R HA 0.329 4.669 4.340 0.000 0.000 0.399 518 R C 0.626 177.046 176.300 0.201 0.000 0.964 518 R CA -0.027 56.179 56.100 0.177 0.000 1.173 518 R CB 0.380 30.829 30.300 0.248 0.000 1.535 518 R HN 0.022 nan 8.270 nan 0.000 0.551 519 A N 0.984 123.890 122.820 0.143 0.000 2.216 519 A HA -0.054 4.266 4.320 0.000 0.000 0.214 519 A C 1.196 178.840 177.584 0.099 0.000 1.160 519 A CA 1.042 53.150 52.037 0.118 0.000 0.725 519 A CB -0.065 18.985 19.000 0.083 0.000 0.784 519 A HN 0.139 nan 8.150 nan 0.000 0.472 520 N N -0.777 117.985 118.700 0.103 0.000 2.168 520 N HA 0.014 4.754 4.740 0.000 0.000 0.216 520 N C -0.455 175.114 175.510 0.097 0.000 1.259 520 N CA -0.080 53.020 53.050 0.084 0.000 0.902 520 N CB 0.158 38.682 38.487 0.062 0.000 1.079 520 N HN 0.302 nan 8.380 nan 0.000 0.507 521 D N 2.360 122.840 120.400 0.133 0.000 2.380 521 D HA -0.037 4.603 4.640 0.000 0.000 0.270 521 D C 1.152 177.551 176.300 0.164 0.000 1.363 521 D CA 0.325 54.415 54.000 0.150 0.000 1.057 521 D CB 0.544 41.456 40.800 0.186 0.000 1.096 521 D HN -0.000 nan 8.370 nan 0.000 0.524 522 Q N 2.437 122.303 119.800 0.110 0.000 2.119 522 Q HA -0.168 4.172 4.340 0.000 0.000 0.201 522 Q C 1.525 177.584 176.000 0.099 0.000 0.972 522 Q CA 0.822 56.678 55.803 0.089 0.000 0.847 522 Q CB 0.065 28.841 28.738 0.063 0.000 0.903 522 Q HN 0.705 nan 8.270 nan 0.000 0.433 523 E N -0.528 119.739 120.200 0.113 0.000 2.153 523 E HA -0.209 4.141 4.350 0.000 0.000 0.194 523 E C 1.604 178.307 176.600 0.171 0.000 0.988 523 E CA 0.761 57.230 56.400 0.114 0.000 0.811 523 E CB 0.004 29.763 29.700 0.099 0.000 0.746 523 E HN 0.288 nan 8.360 nan 0.000 0.466 524 Y N 0.819 121.147 120.300 0.048 0.000 2.314 524 Y HA -0.008 4.542 4.550 0.000 0.000 0.294 524 Y C 1.849 177.787 175.900 0.064 0.000 1.119 524 Y CA 0.918 59.052 58.100 0.056 0.000 1.179 524 Y CB -0.214 38.283 38.460 0.062 0.000 1.025 524 Y HN -0.008 nan 8.280 nan 0.000 0.541 525 L N -0.122 121.084 121.223 -0.027 0.000 2.191 525 L HA -0.179 4.161 4.340 0.000 0.000 0.212 525 L C 1.438 178.274 176.870 -0.056 0.000 1.103 525 L CA 1.442 56.216 54.840 -0.109 0.000 0.769 525 L CB -0.436 41.615 42.059 -0.014 0.000 0.908 525 L HN 0.125 nan 8.230 nan 0.000 0.438 526 D N -0.380 120.024 120.400 0.007 0.000 2.323 526 D HA -0.087 4.553 4.640 0.000 0.000 0.209 526 D C 1.992 178.315 176.300 0.038 0.000 0.973 526 D CA 0.631 54.646 54.000 0.026 0.000 0.874 526 D CB 0.257 41.083 40.800 0.043 0.000 0.930 526 D HN 0.368 nan 8.370 nan 0.000 0.521 527 E N -0.047 120.180 120.200 0.045 0.000 2.122 527 E HA 0.031 4.381 4.350 0.000 0.000 0.190 527 E C 2.108 178.750 176.600 0.071 0.000 0.977 527 E CA 0.218 56.665 56.400 0.077 0.000 0.820 527 E CB 0.293 30.064 29.700 0.120 0.000 0.770 527 E HN 0.273 nan 8.360 nan 0.000 0.462 528 I N 0.948 121.503 120.570 -0.025 0.000 2.252 528 I HA -0.245 3.925 4.170 0.000 0.000 0.245 528 I C 2.382 178.517 176.117 0.030 0.000 1.102 528 I CA 1.098 62.383 61.300 -0.024 0.000 1.385 528 I CB -0.202 37.704 38.000 -0.158 0.000 1.064 528 I HN 0.006 nan 8.210 nan 0.000 0.414 529 R N 0.395 120.899 120.500 0.006 0.000 2.090 529 R HA -0.099 4.241 4.340 0.000 0.000 0.228 529 R C 2.269 178.596 176.300 0.045 0.000 1.110 529 R CA 1.920 58.029 56.100 0.014 0.000 0.973 529 R CB -0.536 29.767 30.300 0.004 0.000 0.869 529 R HN 0.466 nan 8.270 nan 0.000 0.440 530 T N -2.985 111.607 114.554 0.064 0.000 3.100 530 T HA -0.056 4.294 4.350 0.000 0.000 0.253 530 T C 1.449 176.202 174.700 0.089 0.000 1.118 530 T CA 0.681 62.818 62.100 0.062 0.000 1.058 530 T CB -0.096 68.802 68.868 0.050 0.000 0.953 530 T HN 0.354 nan 8.240 nan 0.000 0.515 531 H N 0.051 119.144 119.070 0.038 0.000 2.535 531 H HA 0.398 4.954 4.556 0.000 0.000 0.273 531 H C 1.555 176.924 175.328 0.069 0.000 0.983 531 H CA 0.538 56.623 56.048 0.062 0.000 1.238 531 H CB -0.030 29.791 29.762 0.098 0.000 1.412 531 H HN 0.308 nan 8.280 nan 0.000 0.562 532 L N -0.366 120.951 121.223 0.157 0.000 2.693 532 L HA 0.129 4.469 4.340 0.000 0.000 0.235 532 L C 0.036 176.919 176.870 0.022 0.000 1.127 532 L CA -0.036 54.853 54.840 0.081 0.000 0.914 532 L CB 0.323 42.398 42.059 0.027 0.000 1.193 532 L HN 0.281 nan 8.230 nan 0.000 0.502 533 N N 0.846 119.557 118.700 0.018 0.000 2.780 533 N HA -0.151 4.589 4.740 0.000 0.000 0.248 533 N C -0.369 175.147 175.510 0.011 0.000 1.102 533 N CA 0.694 53.749 53.050 0.008 0.000 0.697 533 N CB -1.697 36.788 38.487 -0.003 0.000 1.028 533 N HN 0.268 nan 8.380 nan 0.000 0.554 534 L N 0.506 121.736 121.223 0.011 0.000 2.371 534 L HA 0.356 4.696 4.340 0.000 0.000 0.272 534 L C -1.280 175.600 176.870 0.018 0.000 1.124 534 L CA -1.469 53.377 54.840 0.010 0.000 0.816 534 L CB 0.030 42.090 42.059 0.001 0.000 1.129 534 L HN -0.185 nan 8.230 nan 0.000 0.448 535 P HA 0.007 nan 4.420 nan 0.000 0.265 535 P C 0.213 177.525 177.300 0.020 0.000 1.187 535 P CA 0.222 63.340 63.100 0.030 0.000 0.766 535 P CB 0.635 32.362 31.700 0.046 0.000 0.820 536 S N 0.971 116.681 115.700 0.016 0.000 2.461 536 S HA -0.098 4.372 4.470 0.000 0.000 0.228 536 S C 1.141 175.744 174.600 0.005 0.000 1.005 536 S CA 1.087 59.293 58.200 0.011 0.000 0.942 536 S CB -0.302 62.905 63.200 0.011 0.000 0.776 536 S HN 0.675 nan 8.310 nan 0.000 0.514 537 D N 0.569 120.970 120.400 0.002 0.000 2.349 537 D HA 0.115 4.755 4.640 0.000 0.000 0.214 537 D C 0.203 176.487 176.300 -0.027 0.000 1.063 537 D CA 0.142 54.136 54.000 -0.011 0.000 0.847 537 D CB 0.245 41.038 40.800 -0.011 0.000 0.933 537 D HN 0.176 nan 8.370 nan 0.000 0.513 538 K N 0.397 120.787 120.400 -0.015 0.000 2.267 538 K HA 0.381 4.701 4.320 0.000 0.000 0.246 538 K C 0.011 176.598 176.600 -0.021 0.000 0.954 538 K CA -0.739 55.528 56.287 -0.033 0.000 0.824 538 K CB 2.572 35.083 32.500 0.019 0.000 1.167 538 K HN -0.202 nan 8.250 nan 0.000 0.431 539 K N 0.754 121.116 120.400 -0.063 0.000 2.090 539 K HA 0.379 4.699 4.320 0.000 0.000 0.250 539 K C -0.632 176.075 176.600 0.178 0.000 1.004 539 K CA -0.704 55.606 56.287 0.039 0.000 0.919 539 K CB 1.238 33.738 32.500 0.000 0.000 1.045 539 K HN 0.152 nan 8.250 nan 0.000 0.471 540 V N 3.182 123.195 119.914 0.166 0.000 2.378 540 V HA 0.325 4.445 4.120 0.000 0.000 0.288 540 V C -0.199 175.936 176.094 0.068 0.000 1.016 540 V CA -0.690 61.669 62.300 0.099 0.000 0.840 540 V CB 1.127 32.976 31.823 0.043 0.000 0.994 540 V HN 0.581 nan 8.190 nan 0.000 0.431 541 I N 5.465 126.024 120.570 -0.019 0.000 2.336 541 I HA 0.455 4.625 4.170 0.000 0.000 0.292 541 I C 0.003 176.045 176.117 -0.124 0.000 0.991 541 I CA -0.138 61.083 61.300 -0.131 0.000 1.227 541 I CB 1.488 39.316 38.000 -0.287 0.000 1.366 541 I HN 0.593 nan 8.210 nan 0.000 0.466 542 M N 7.539 127.074 119.600 -0.109 0.000 2.300 542 M HA 0.366 4.846 4.480 0.000 0.000 0.348 542 M C -1.843 174.444 176.300 -0.021 0.000 1.151 542 M CA -0.523 54.731 55.300 -0.076 0.000 1.046 542 M CB 1.324 33.886 32.600 -0.063 0.000 1.647 542 M HN 0.517 nan 8.290 nan 0.000 0.451 543 Y N 4.108 124.319 120.300 -0.147 0.000 2.326 543 Y HA 0.695 5.245 4.550 -0.000 0.000 0.329 543 Y C -1.537 174.326 175.900 -0.062 0.000 0.973 543 Y CA -1.349 56.680 58.100 -0.118 0.000 1.162 543 Y CB 1.560 39.942 38.460 -0.130 0.000 1.147 543 Y HN 0.720 nan 8.280 nan 0.000 0.456 544 A N 8.646 131.303 122.820 -0.272 0.000 3.082 544 A HA 0.562 4.882 4.320 0.000 0.000 0.328 544 A C -3.062 174.348 177.584 -0.289 0.000 1.089 544 A CA -1.545 50.326 52.037 -0.277 0.000 0.802 544 A CB -0.058 18.898 19.000 -0.074 0.000 1.138 544 A HN 0.480 nan 8.150 nan 0.000 0.474 545 P HA 0.276 nan 4.420 nan 0.000 0.271 545 P C 0.585 177.833 177.300 -0.087 0.000 1.218 545 P CA 0.266 63.210 63.100 -0.260 0.000 0.780 545 P CB 0.678 32.213 31.700 -0.274 0.000 0.901 546 T N -0.559 113.976 114.554 -0.031 0.000 2.860 546 T HA 0.059 4.409 4.350 0.000 0.000 0.299 546 T C 0.020 174.805 174.700 0.142 0.000 1.045 546 T CA -0.879 61.273 62.100 0.086 0.000 1.071 546 T CB 0.481 69.424 68.868 0.124 0.000 0.985 546 T HN 0.441 nan 8.240 nan 0.000 0.537 547 W N 2.066 123.370 121.300 0.007 0.000 2.223 547 W HA 0.263 4.923 4.660 0.000 0.000 0.334 547 W C -0.375 176.151 176.519 0.012 0.000 1.334 547 W CA -0.560 56.753 57.345 -0.055 0.000 1.246 547 W CB 0.369 29.698 29.460 -0.218 0.000 1.184 547 W HN 0.669 nan 8.180 nan 0.000 0.563 548 R N 3.979 123.872 120.500 -1.012 0.000 2.561 548 R HA 0.083 4.423 4.340 0.000 0.000 0.297 548 R C 0.672 176.190 176.300 -1.303 0.000 0.969 548 R CA -0.697 54.899 56.100 -0.840 0.000 0.879 548 R CB 1.685 31.777 30.300 -0.348 0.000 1.178 548 R HN 0.406 nan 8.270 nan 0.000 0.445 549 D N 0.937 120.913 120.400 -0.706 0.000 2.097 549 D HA -0.194 4.446 4.640 0.000 0.000 0.197 549 D C 1.245 177.414 176.300 -0.219 0.000 0.984 549 D CA 1.326 55.098 54.000 -0.380 0.000 0.826 549 D CB 0.035 40.763 40.800 -0.120 0.000 0.973 549 D HN 0.596 nan 8.370 nan 0.000 0.460 550 D N 1.127 121.429 120.400 -0.163 0.000 2.192 550 D HA -0.222 4.418 4.640 0.000 0.000 0.189 550 D C 1.108 177.385 176.300 -0.038 0.000 1.007 550 D CA 1.294 55.254 54.000 -0.066 0.000 0.859 550 D CB -0.143 40.634 40.800 -0.038 0.000 0.936 550 D HN 0.301 nan 8.370 nan 0.000 0.447 551 E N -1.245 118.899 120.200 -0.093 0.000 2.485 551 E HA -0.001 4.349 4.350 0.000 0.000 0.194 551 E C -0.054 176.560 176.600 0.023 0.000 1.098 551 E CA -0.451 55.928 56.400 -0.035 0.000 0.878 551 E CB -0.243 29.435 29.700 -0.037 0.000 0.939 551 E HN 0.336 nan 8.360 nan 0.000 0.503 552 F N 2.105 122.014 119.950 -0.068 0.000 2.411 552 F HA 0.247 4.774 4.527 -0.000 0.000 0.355 552 F C -0.146 175.659 175.800 0.009 0.000 1.117 552 F CA -0.798 57.224 58.000 0.038 0.000 1.139 552 F CB 0.646 39.740 39.000 0.156 0.000 1.120 552 F HN -0.260 nan 8.300 nan 0.000 0.493 553 V N 1.192 120.793 119.914 -0.522 0.000 3.204 553 V HA 0.569 4.689 4.120 0.000 0.000 0.298 553 V C -0.127 175.644 176.094 -0.538 0.000 1.328 553 V CA -1.029 61.060 62.300 -0.351 0.000 1.035 553 V CB 1.174 32.889 31.823 -0.180 0.000 1.095 553 V HN 0.794 nan 8.190 nan 0.000 0.442 554 S N 1.284 116.791 115.700 -0.322 0.000 3.812 554 S HA -0.178 4.292 4.470 0.000 0.000 0.341 554 S C 0.754 175.204 174.600 -0.249 0.000 1.057 554 S CA 1.287 59.305 58.200 -0.303 0.000 1.015 554 S CB -1.451 61.404 63.200 -0.574 0.000 0.893 554 S HN 1.567 nan 8.310 nan 0.000 0.476 555 K N -1.881 118.437 120.400 -0.136 0.000 3.606 555 K HA -0.225 4.095 4.320 0.000 0.000 0.279 555 K C 0.782 177.319 176.600 -0.105 0.000 1.137 555 K CA 1.864 58.152 56.287 0.001 0.000 1.058 555 K CB -1.673 30.845 32.500 0.030 0.000 1.343 555 K HN 1.794 nan 8.250 nan 0.000 0.462 556 G N -0.251 108.254 108.800 -0.491 0.000 2.171 556 G HA2 -0.331 3.629 3.960 0.000 0.000 0.238 556 G HA3 -0.331 3.629 3.960 0.000 0.000 0.238 556 G C 0.618 175.424 174.900 -0.157 0.000 1.039 556 G CA 0.544 45.385 45.100 -0.433 0.000 0.759 556 G HN 0.114 nan 8.290 nan 0.000 0.501 557 K N -0.723 119.588 120.400 -0.147 0.000 2.044 557 K HA 0.104 4.424 4.320 0.000 0.000 0.204 557 K C 0.898 177.563 176.600 0.108 0.000 1.045 557 K CA 1.606 57.909 56.287 0.028 0.000 0.951 557 K CB -0.029 32.556 32.500 0.143 0.000 0.738 557 K HN 0.868 nan 8.250 nan 0.000 0.443 558 Y N 1.052 121.333 120.300 -0.031 0.000 2.327 558 Y HA 0.440 4.990 4.550 0.000 0.000 0.325 558 Y C -0.461 175.436 175.900 -0.005 0.000 0.999 558 Y CA -2.624 55.471 58.100 -0.010 0.000 1.195 558 Y CB 0.214 38.676 38.460 0.004 0.000 1.132 558 Y HN -0.213 nan 8.280 nan 0.000 0.455 559 L N 0.454 121.693 121.223 0.027 0.000 2.439 559 L HA 0.578 4.918 4.340 0.000 0.000 0.259 559 L C -0.477 176.472 176.870 0.131 0.000 1.129 559 L CA -1.399 53.451 54.840 0.018 0.000 0.803 559 L CB 0.131 42.206 42.059 0.026 0.000 1.161 559 L HN 0.630 nan 8.230 nan 0.000 0.462 560 F N 2.296 122.249 119.950 0.005 0.000 2.472 560 F HA 0.253 4.780 4.527 0.000 0.000 0.364 560 F C 0.868 176.686 175.800 0.030 0.000 1.090 560 F CA -0.322 57.698 58.000 0.034 0.000 1.188 560 F CB 0.101 39.111 39.000 0.018 0.000 1.105 560 F HN 0.830 nan 8.300 nan 0.000 0.536 561 E N 5.673 125.619 120.200 -0.424 0.000 3.225 561 E HA -0.176 4.174 4.350 0.000 0.000 0.289 561 E C -0.330 176.178 176.600 -0.153 0.000 0.885 561 E CA -0.156 56.060 56.400 -0.306 0.000 0.986 561 E CB 0.018 29.461 29.700 -0.430 0.000 0.971 561 E HN 0.641 nan 8.360 nan 0.000 0.508 562 L N 2.355 123.548 121.223 -0.051 0.000 2.685 562 L HA -0.196 4.144 4.340 0.000 0.000 0.305 562 L C 1.599 178.460 176.870 -0.015 0.000 1.258 562 L CA 0.185 55.030 54.840 0.009 0.000 0.876 562 L CB -0.154 41.932 42.059 0.045 0.000 1.124 562 L HN 0.584 nan 8.230 nan 0.000 0.507 563 K N 2.254 122.624 120.400 -0.049 0.000 2.152 563 K HA -0.105 4.215 4.320 0.000 0.000 0.206 563 K C 1.622 178.209 176.600 -0.021 0.000 1.048 563 K CA 1.163 57.398 56.287 -0.086 0.000 0.933 563 K CB -0.235 31.935 32.500 -0.550 0.000 0.721 563 K HN 0.545 nan 8.250 nan 0.000 0.447 564 I N 0.720 121.263 120.570 -0.045 0.000 3.164 564 I HA -0.201 3.969 4.170 0.000 0.000 0.278 564 I C -0.503 175.354 176.117 -0.434 0.000 1.320 564 I CA 0.401 61.445 61.300 -0.427 0.000 1.422 564 I CB -0.049 37.601 38.000 -0.583 0.000 1.066 564 I HN 0.340 nan 8.210 nan 0.000 0.503 565 D N 0.528 120.784 120.400 -0.239 0.000 4.028 565 D HA -0.219 4.421 4.640 0.000 0.000 0.233 565 D C 0.703 176.905 176.300 -0.162 0.000 1.080 565 D CA 0.396 54.304 54.000 -0.152 0.000 1.181 565 D CB -0.648 40.108 40.800 -0.073 0.000 0.815 565 D HN 0.264 nan 8.370 nan 0.000 0.401 566 L N 2.277 123.392 121.223 -0.180 0.000 2.056 566 L HA -0.129 4.211 4.340 0.000 0.000 0.207 566 L C 2.246 179.025 176.870 -0.151 0.000 1.078 566 L CA 0.915 55.589 54.840 -0.276 0.000 0.749 566 L CB -0.203 41.469 42.059 -0.644 0.000 0.901 566 L HN 0.337 nan 8.230 nan 0.000 0.433 567 D N 0.025 120.439 120.400 0.024 0.000 2.149 567 D HA -0.249 4.391 4.640 0.000 0.000 0.194 567 D C 1.888 178.261 176.300 0.121 0.000 1.001 567 D CA 1.490 55.606 54.000 0.194 0.000 0.849 567 D CB -0.125 40.779 40.800 0.174 0.000 0.939 567 D HN 0.251 nan 8.370 nan 0.000 0.449 568 N N -0.215 118.528 118.700 0.071 0.000 2.171 568 N HA -0.051 4.689 4.740 0.000 0.000 0.184 568 N C 1.946 177.456 175.510 0.001 0.000 1.021 568 N CA 0.628 53.718 53.050 0.066 0.000 0.854 568 N CB -0.196 38.400 38.487 0.182 0.000 0.994 568 N HN 0.122 nan 8.380 nan 0.000 0.426 569 L N -0.614 120.594 121.223 -0.025 0.000 2.141 569 L HA -0.171 4.169 4.340 0.000 0.000 0.209 569 L C 1.929 178.779 176.870 -0.033 0.000 1.094 569 L CA 0.973 55.813 54.840 -0.002 0.000 0.763 569 L CB -0.631 41.456 42.059 0.048 0.000 0.908 569 L HN 0.309 nan 8.230 nan 0.000 0.437 570 Y N 1.317 121.375 120.300 -0.404 0.000 2.114 570 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 570 Y C 2.640 178.280 175.900 -0.434 0.000 1.143 570 Y CA 1.481 59.063 58.100 -0.863 0.000 1.135 570 Y CB -0.311 37.849 38.460 -0.501 0.000 0.980 570 Y HN -0.007 nan 8.280 nan 0.000 0.499 571 K N -0.388 119.889 120.400 -0.205 0.000 2.063 571 K HA -0.198 4.122 4.320 0.000 0.000 0.208 571 K C 1.972 178.472 176.600 -0.168 0.000 1.048 571 K CA 1.683 57.843 56.287 -0.212 0.000 0.928 571 K CB -0.017 32.424 32.500 -0.099 0.000 0.713 571 K HN 0.295 nan 8.250 nan 0.000 0.442 572 E N 0.140 120.273 120.200 -0.112 0.000 2.060 572 E HA -0.037 4.313 4.350 0.000 0.000 0.189 572 E C 1.832 178.412 176.600 -0.033 0.000 0.974 572 E CA 0.975 57.335 56.400 -0.067 0.000 0.808 572 E CB 0.231 29.897 29.700 -0.057 0.000 0.768 572 E HN 0.284 nan 8.360 nan 0.000 0.453 573 L N -0.816 120.400 121.223 -0.011 0.000 2.817 573 L HA 0.285 4.625 4.340 0.000 0.000 0.248 573 L C 2.023 178.997 176.870 0.172 0.000 1.133 573 L CA 0.312 55.258 54.840 0.177 0.000 0.935 573 L CB 0.154 42.367 42.059 0.257 0.000 1.266 573 L HN 0.077 nan 8.230 nan 0.000 0.535 574 G N 0.467 109.192 108.800 -0.125 0.000 2.485 574 G HA2 -0.256 3.704 3.960 0.000 0.000 0.221 574 G HA3 -0.256 3.704 3.960 0.000 0.000 0.221 574 G C 0.982 175.877 174.900 -0.009 0.000 1.115 574 G CA 0.958 45.948 45.100 -0.182 0.000 0.751 574 G HN 0.274 nan 8.290 nan 0.000 0.567 575 D N 0.374 120.747 120.400 -0.044 0.000 2.194 575 D HA 0.004 4.644 4.640 0.000 0.000 0.204 575 D C 1.620 177.891 176.300 -0.050 0.000 0.964 575 D CA 0.777 54.749 54.000 -0.048 0.000 0.846 575 D CB 0.018 40.776 40.800 -0.071 0.000 0.962 575 D HN 0.239 nan 8.370 nan 0.000 0.490 576 D N -1.475 118.877 120.400 -0.080 0.000 2.423 576 D HA 0.041 4.681 4.640 0.000 0.000 0.208 576 D C -0.093 175.952 176.300 -0.425 0.000 1.068 576 D CA 0.197 54.010 54.000 -0.312 0.000 0.860 576 D CB 0.914 41.392 40.800 -0.536 0.000 0.992 576 D HN 0.207 nan 8.370 nan 0.000 0.504 577 Y N -0.313 120.052 120.300 0.109 0.000 2.576 577 Y HA 0.489 5.039 4.550 0.000 0.000 0.346 577 Y C -0.293 175.724 175.900 0.195 0.000 1.018 577 Y CA -1.116 57.054 58.100 0.116 0.000 1.050 577 Y CB 2.270 40.785 38.460 0.092 0.000 1.280 577 Y HN -0.381 nan 8.280 nan 0.000 0.474 578 V N 3.965 124.010 119.914 0.218 0.000 2.735 578 V HA 0.610 4.730 4.120 0.000 0.000 0.310 578 V C -1.292 174.682 176.094 -0.200 0.000 1.061 578 V CA -0.953 61.335 62.300 -0.021 0.000 0.913 578 V CB 1.903 33.728 31.823 0.004 0.000 1.005 578 V HN 0.722 nan 8.190 nan 0.000 0.428 579 I N 6.674 126.928 120.570 -0.527 0.000 2.389 579 I HA 0.496 4.666 4.170 0.000 0.000 0.288 579 I C -1.023 174.912 176.117 -0.305 0.000 0.999 579 I CA -0.746 60.307 61.300 -0.412 0.000 1.129 579 I CB 1.319 39.007 38.000 -0.519 0.000 1.288 579 I HN 0.588 nan 8.210 nan 0.000 0.444 580 L N 7.931 129.044 121.223 -0.183 0.000 2.319 580 L HA 0.349 4.689 4.340 0.000 0.000 0.280 580 L C -0.671 176.143 176.870 -0.094 0.000 1.099 580 L CA -0.485 54.272 54.840 -0.139 0.000 0.828 580 L CB 0.838 42.821 42.059 -0.128 0.000 1.150 580 L HN 0.519 nan 8.230 nan 0.000 0.442 581 L N 4.880 126.055 121.223 -0.081 0.000 2.277 581 L HA 0.425 4.765 4.340 0.000 0.000 0.284 581 L C 0.284 177.115 176.870 -0.064 0.000 1.028 581 L CA -0.315 54.499 54.840 -0.042 0.000 0.835 581 L CB 1.058 43.103 42.059 -0.023 0.000 1.215 581 L HN 0.555 nan 8.230 nan 0.000 0.425 582 R N 4.537 124.981 120.500 -0.092 0.000 2.825 582 R HA 0.394 4.734 4.340 0.000 0.000 0.261 582 R C -0.399 175.856 176.300 -0.075 0.000 1.341 582 R CA -0.445 55.610 56.100 -0.075 0.000 1.353 582 R CB 0.296 30.553 30.300 -0.072 0.000 1.191 582 R HN 0.454 nan 8.270 nan 0.000 0.590 583 M N 1.242 120.821 119.600 -0.035 0.000 2.371 583 M HA 0.194 4.674 4.480 0.000 0.000 0.301 583 M C 0.515 176.859 176.300 0.073 0.000 1.173 583 M CA -0.713 54.596 55.300 0.016 0.000 1.020 583 M CB 0.462 33.086 32.600 0.039 0.000 1.490 583 M HN 0.424 nan 8.290 nan 0.000 0.485 584 H N 1.364 120.454 119.070 0.033 0.000 2.897 584 H HA -0.068 4.488 4.556 0.000 0.000 0.347 584 H C 0.539 175.816 175.328 -0.085 0.000 1.068 584 H CA 0.592 56.628 56.048 -0.020 0.000 1.426 584 H CB 0.626 30.356 29.762 -0.053 0.000 1.410 584 H HN 0.724 nan 8.280 nan 0.000 0.597 585 Y N 3.658 123.637 120.300 -0.535 0.000 2.228 585 Y HA -0.232 4.318 4.550 0.000 0.000 0.285 585 Y C 1.878 177.673 175.900 -0.175 0.000 1.178 585 Y CA 1.314 59.224 58.100 -0.317 0.000 1.202 585 Y CB -0.525 37.727 38.460 -0.347 0.000 0.974 585 Y HN 0.524 nan 8.280 nan 0.000 0.527 586 L N -0.015 120.533 121.223 -1.126 0.000 2.156 586 L HA -0.116 4.224 4.340 0.000 0.000 0.208 586 L C 2.416 179.216 176.870 -0.116 0.000 1.095 586 L CA 0.943 55.387 54.840 -0.660 0.000 0.770 586 L CB -0.273 41.421 42.059 -0.609 0.000 0.914 586 L HN 0.378 nan 8.230 nan 0.000 0.439 587 I N -1.702 118.880 120.570 0.021 0.000 2.584 587 I HA -0.205 3.965 4.170 0.000 0.000 0.255 587 I C 2.687 178.837 176.117 0.055 0.000 1.145 587 I CA 0.644 62.013 61.300 0.114 0.000 1.462 587 I CB -0.126 37.993 38.000 0.199 0.000 1.102 587 I HN 0.173 nan 8.210 nan 0.000 0.433 588 S N 2.473 118.188 115.700 0.024 0.000 2.370 588 S HA -0.189 4.281 4.470 0.000 0.000 0.226 588 S C 1.253 175.876 174.600 0.039 0.000 1.033 588 S CA 2.097 60.316 58.200 0.032 0.000 1.011 588 S CB -0.470 62.751 63.200 0.034 0.000 0.852 588 S HN 0.605 nan 8.310 nan 0.000 0.457 589 N N 0.694 119.418 118.700 0.039 0.000 2.378 589 N HA 0.454 5.194 4.740 0.000 0.000 0.243 589 N C 0.090 175.629 175.510 0.048 0.000 1.137 589 N CA 0.501 53.581 53.050 0.050 0.000 0.862 589 N CB 0.416 38.944 38.487 0.068 0.000 1.116 589 N HN 0.330 nan 8.380 nan 0.000 0.499 590 A N -0.472 122.376 122.820 0.046 0.000 2.427 590 A HA 0.310 4.630 4.320 0.000 0.000 0.225 590 A C 0.185 177.800 177.584 0.052 0.000 1.257 590 A CA -0.365 51.701 52.037 0.048 0.000 0.985 590 A CB 0.348 19.372 19.000 0.039 0.000 1.136 590 A HN 0.274 nan 8.150 nan 0.000 0.538 591 L N 1.819 123.071 121.223 0.049 0.000 2.361 591 L HA 0.215 4.555 4.340 0.000 0.000 0.278 591 L C -0.798 176.101 176.870 0.049 0.000 1.113 591 L CA -0.318 54.551 54.840 0.048 0.000 0.849 591 L CB 0.875 42.960 42.059 0.043 0.000 1.155 591 L HN 0.152 nan 8.230 nan 0.000 0.452 592 D N 4.734 125.166 120.400 0.053 0.000 2.396 592 D HA 0.224 4.864 4.640 0.000 0.000 0.225 592 D C 0.160 176.506 176.300 0.077 0.000 1.121 592 D CA -0.113 53.915 54.000 0.047 0.000 0.853 592 D CB 0.981 41.801 40.800 0.033 0.000 1.043 592 D HN 0.341 nan 8.370 nan 0.000 0.500 593 L N 2.721 123.989 121.223 0.075 0.000 3.034 593 L HA 0.218 4.558 4.340 0.000 0.000 0.245 593 L C 0.102 177.005 176.870 0.055 0.000 1.295 593 L CA -0.278 54.645 54.840 0.138 0.000 1.068 593 L CB -0.007 42.116 42.059 0.106 0.000 1.426 593 L HN 0.175 nan 8.230 nan 0.000 0.531 594 S N 0.144 115.824 115.700 -0.034 0.000 2.523 594 S HA 0.528 4.998 4.470 0.000 0.000 0.275 594 S C 1.185 175.604 174.600 -0.302 0.000 1.281 594 S CA 0.273 58.405 58.200 -0.113 0.000 1.050 594 S CB 1.560 64.707 63.200 -0.088 0.000 0.937 594 S HN 0.633 nan 8.310 nan 0.000 0.492 595 G N 1.549 110.163 108.800 -0.310 0.000 2.213 595 G HA2 -0.237 3.723 3.960 0.000 0.000 0.226 595 G HA3 -0.237 3.723 3.960 0.000 0.000 0.226 595 G C 0.076 174.606 174.900 -0.615 0.000 0.992 595 G CA -0.200 44.606 45.100 -0.491 0.000 0.632 595 G HN 0.672 nan 8.290 nan 0.000 0.511 596 Y N 2.066 122.259 120.300 -0.177 0.000 2.641 596 Y HA 0.304 4.854 4.550 0.000 0.000 0.248 596 Y C 1.013 176.870 175.900 -0.072 0.000 1.170 596 Y CA -0.631 57.330 58.100 -0.230 0.000 1.201 596 Y CB 0.289 38.667 38.460 -0.136 0.000 1.232 596 Y HN 0.420 nan 8.280 nan 0.000 0.537 597 E N 0.805 121.041 120.200 0.060 0.000 2.414 597 E HA -0.046 4.304 4.350 0.000 0.000 0.263 597 E C 0.033 176.699 176.600 0.110 0.000 1.000 597 E CA 0.273 56.714 56.400 0.067 0.000 0.914 597 E CB 0.434 30.153 29.700 0.032 0.000 0.948 597 E HN 0.299 nan 8.360 nan 0.000 0.444 598 N N 0.687 119.447 118.700 0.100 0.000 2.948 598 N HA -0.231 4.509 4.740 0.000 0.000 0.239 598 N C -0.204 175.439 175.510 0.221 0.000 0.954 598 N CA 1.458 54.583 53.050 0.125 0.000 0.941 598 N CB -1.300 37.262 38.487 0.125 0.000 1.101 598 N HN 0.646 nan 8.380 nan 0.000 0.579 599 F N -0.316 119.663 119.950 0.048 0.000 2.455 599 F HA 0.514 5.041 4.527 -0.000 0.000 0.278 599 F C 0.153 175.948 175.800 -0.009 0.000 0.887 599 F CA 0.947 58.982 58.000 0.057 0.000 1.104 599 F CB -0.014 39.054 39.000 0.114 0.000 0.949 599 F HN 0.008 nan 8.300 nan 0.000 0.750 600 A N 2.559 125.227 122.820 -0.253 0.000 2.258 600 A HA 0.644 4.964 4.320 0.000 0.000 0.316 600 A C -1.125 176.366 177.584 -0.156 0.000 1.279 600 A CA -0.399 51.420 52.037 -0.362 0.000 0.876 600 A CB -0.114 18.727 19.000 -0.265 0.000 1.170 600 A HN 0.187 nan 8.150 nan 0.000 0.520 601 I N 2.903 123.373 120.570 -0.167 0.000 2.354 601 I HA 0.207 4.377 4.170 0.000 0.000 0.286 601 I C -0.136 175.936 176.117 -0.075 0.000 1.007 601 I CA -0.681 60.565 61.300 -0.090 0.000 1.167 601 I CB 1.027 38.975 38.000 -0.086 0.000 1.320 601 I HN 0.599 nan 8.210 nan 0.000 0.458 602 D N 5.149 125.526 120.400 -0.039 0.000 2.455 602 D HA 0.074 4.714 4.640 0.000 0.000 0.241 602 D C 0.279 176.569 176.300 -0.016 0.000 1.138 602 D CA 0.629 54.616 54.000 -0.021 0.000 0.877 602 D CB 1.658 42.461 40.800 0.004 0.000 1.187 602 D HN 0.325 nan 8.370 nan 0.000 0.451 603 V N 2.801 122.704 119.914 -0.018 0.000 3.663 603 V HA -0.028 4.092 4.120 0.000 0.000 0.353 603 V C 1.410 177.518 176.094 0.022 0.000 1.551 603 V CA 0.218 62.507 62.300 -0.018 0.000 1.331 603 V CB 0.001 31.754 31.823 -0.116 0.000 1.059 603 V HN 0.575 nan 8.190 nan 0.000 0.502 604 S N 1.338 117.053 115.700 0.025 0.000 2.399 604 S HA -0.072 4.398 4.470 0.000 0.000 0.231 604 S C 1.306 175.942 174.600 0.060 0.000 1.022 604 S CA 1.592 59.811 58.200 0.031 0.000 0.983 604 S CB -0.178 63.038 63.200 0.027 0.000 0.803 604 S HN 0.700 nan 8.310 nan 0.000 0.480 605 N N 0.428 119.177 118.700 0.082 0.000 2.320 605 N HA 0.146 4.886 4.740 0.000 0.000 0.237 605 N C -0.831 174.745 175.510 0.110 0.000 1.129 605 N CA -0.025 53.070 53.050 0.075 0.000 0.854 605 N CB 0.149 38.668 38.487 0.053 0.000 1.083 605 N HN 0.442 nan 8.380 nan 0.000 0.504 606 Y N 2.543 122.843 120.300 0.000 0.000 2.341 606 Y HA 0.097 4.647 4.550 0.000 0.000 0.340 606 Y C 1.379 177.277 175.900 -0.003 0.000 0.997 606 Y CA -0.943 57.159 58.100 0.003 0.000 1.149 606 Y CB 0.541 38.995 38.460 -0.009 0.000 1.171 606 Y HN 0.021 nan 8.280 nan 0.000 0.494 607 N N 2.332 120.855 118.700 -0.294 0.000 2.049 607 N HA -0.243 4.497 4.740 0.000 0.000 0.198 607 N C -0.161 175.305 175.510 -0.074 0.000 1.030 607 N CA 1.724 54.667 53.050 -0.178 0.000 0.870 607 N CB -0.380 37.981 38.487 -0.209 0.000 1.045 607 N HN 0.636 nan 8.380 nan 0.000 0.434 608 D N -0.070 120.258 120.400 -0.120 0.000 2.460 608 D HA 0.152 4.792 4.640 0.000 0.000 0.232 608 D C 0.483 176.913 176.300 0.217 0.000 1.079 608 D CA -0.357 53.700 54.000 0.094 0.000 0.864 608 D CB 1.757 42.618 40.800 0.102 0.000 1.048 608 D HN -0.050 nan 8.370 nan 0.000 0.523 609 V N 3.580 123.531 119.914 0.062 0.000 2.626 609 V HA -0.183 3.937 4.120 0.000 0.000 0.252 609 V C 1.938 177.763 176.094 -0.447 0.000 1.067 609 V CA 1.820 64.005 62.300 -0.192 0.000 1.081 609 V CB 0.034 31.697 31.823 -0.268 0.000 0.686 609 V HN 0.470 nan 8.190 nan 0.000 0.468 610 S N -0.194 115.405 115.700 -0.169 0.000 2.368 610 S HA -0.215 4.255 4.470 0.000 0.000 0.225 610 S C 1.730 176.371 174.600 0.068 0.000 1.030 610 S CA 1.833 60.021 58.200 -0.021 0.000 0.999 610 S CB -0.275 62.981 63.200 0.095 0.000 0.844 610 S HN 0.757 nan 8.310 nan 0.000 0.459 611 E N 0.989 121.252 120.200 0.105 0.000 2.085 611 E HA -0.132 4.218 4.350 0.000 0.000 0.194 611 E C 2.012 178.608 176.600 -0.008 0.000 0.994 611 E CA 0.994 57.450 56.400 0.092 0.000 0.801 611 E CB -0.341 29.466 29.700 0.179 0.000 0.743 611 E HN 0.428 nan 8.360 nan 0.000 0.453 612 L N 0.125 121.279 121.223 -0.114 0.000 2.079 612 L HA -0.206 4.134 4.340 0.000 0.000 0.210 612 L C 2.352 179.243 176.870 0.035 0.000 1.081 612 L CA 0.906 55.635 54.840 -0.185 0.000 0.752 612 L CB -0.462 41.403 42.059 -0.324 0.000 0.896 612 L HN 0.113 nan 8.230 nan 0.000 0.433 613 F N 0.153 120.171 119.950 0.114 0.000 2.102 613 F HA -0.205 4.322 4.527 0.000 0.000 0.298 613 F C 2.411 178.335 175.800 0.206 0.000 1.105 613 F CA 0.975 59.126 58.000 0.251 0.000 1.239 613 F CB -1.095 38.102 39.000 0.329 0.000 0.991 613 F HN -0.054 nan 8.300 nan 0.000 0.474 614 L N 0.226 121.630 121.223 0.301 0.000 2.129 614 L HA -0.196 4.144 4.340 0.000 0.000 0.212 614 L C 2.042 178.985 176.870 0.122 0.000 1.087 614 L CA 1.402 56.347 54.840 0.175 0.000 0.757 614 L CB -0.703 41.422 42.059 0.110 0.000 0.896 614 L HN 0.256 nan 8.230 nan 0.000 0.434 615 I N -5.067 115.560 120.570 0.096 0.000 3.875 615 I HA 0.173 4.343 4.170 0.000 0.000 0.329 615 I C 0.403 176.576 176.117 0.095 0.000 1.295 615 I CA -0.124 61.210 61.300 0.056 0.000 1.129 615 I CB 0.302 38.297 38.000 -0.008 0.000 1.008 615 I HN -0.100 nan 8.210 nan 0.000 0.413 616 S N 1.640 117.449 115.700 0.181 0.000 2.462 616 S HA 0.274 4.744 4.470 0.000 0.000 0.294 616 S C 0.404 175.153 174.600 0.248 0.000 1.144 616 S CA -0.547 57.774 58.200 0.202 0.000 1.088 616 S CB 1.429 64.773 63.200 0.240 0.000 1.009 616 S HN 0.280 nan 8.310 nan 0.000 0.484 617 D N 1.005 121.515 120.400 0.183 0.000 2.305 617 D HA 0.103 4.743 4.640 0.000 0.000 0.206 617 D C 0.770 177.200 176.300 0.217 0.000 0.974 617 D CA 0.642 54.754 54.000 0.187 0.000 0.871 617 D CB 0.295 41.200 40.800 0.176 0.000 0.947 617 D HN 0.670 nan 8.370 nan 0.000 0.516 618 C N -1.497 117.911 119.300 0.179 0.000 3.295 618 C HA 0.689 5.149 4.460 0.000 0.000 0.341 618 C C -1.490 173.438 174.990 -0.105 0.000 1.418 618 C CA -1.184 57.926 59.018 0.152 0.000 1.240 618 C CB 1.437 29.273 27.740 0.160 0.000 1.562 618 C HN 0.076 nan 8.230 nan 0.000 0.457 619 L N 2.028 123.095 121.223 -0.259 0.000 2.409 619 L HA 0.681 5.021 4.340 0.000 0.000 0.272 619 L C -1.087 175.617 176.870 -0.276 0.000 0.980 619 L CA -0.679 53.878 54.840 -0.470 0.000 0.826 619 L CB 1.523 42.951 42.059 -1.053 0.000 1.268 619 L HN 0.814 nan 8.230 nan 0.000 0.407 620 I N 3.810 124.282 120.570 -0.164 0.000 2.321 620 I HA 0.422 4.592 4.170 0.000 0.000 0.291 620 I C 0.186 176.330 176.117 0.045 0.000 0.998 620 I CA -0.066 61.190 61.300 -0.072 0.000 1.227 620 I CB 1.820 39.787 38.000 -0.054 0.000 1.368 620 I HN 0.553 nan 8.210 nan 0.000 0.466 621 T N 2.757 117.276 114.554 -0.059 0.000 2.590 621 T HA 0.441 4.791 4.350 0.000 0.000 0.282 621 T C -0.741 173.995 174.700 0.061 0.000 0.989 621 T CA -0.096 62.013 62.100 0.016 0.000 1.091 621 T CB 1.709 70.554 68.868 -0.039 0.000 1.460 621 T HN 0.759 nan 8.240 nan 0.000 0.499 622 D N -0.945 119.430 120.400 -0.041 0.000 2.957 622 D HA 0.187 4.827 4.640 0.000 0.000 0.175 622 D C -0.239 175.999 176.300 -0.102 0.000 1.502 622 D CA 0.086 53.932 54.000 -0.257 0.000 1.524 622 D CB 0.143 40.339 40.800 -1.007 0.000 1.300 622 D HN 0.585 nan 8.370 nan 0.000 0.241 623 Y N 0.566 120.897 120.300 0.051 0.000 2.631 623 Y HA 0.633 5.183 4.550 0.000 0.000 0.361 623 Y C 0.066 175.947 175.900 -0.030 0.000 0.941 623 Y CA -0.993 57.087 58.100 -0.034 0.000 1.327 623 Y CB 1.017 39.400 38.460 -0.128 0.000 1.299 623 Y HN 0.019 nan 8.280 nan 0.000 0.578 624 S N -0.105 115.651 115.700 0.094 0.000 2.568 624 S HA 0.246 4.716 4.470 0.000 0.000 0.302 624 S C 1.061 175.707 174.600 0.077 0.000 1.082 624 S CA -0.413 57.842 58.200 0.093 0.000 1.009 624 S CB 1.838 65.083 63.200 0.075 0.000 1.069 624 S HN 0.377 nan 8.310 nan 0.000 0.500 625 S N 2.409 118.213 115.700 0.173 0.000 2.453 625 S HA -0.093 4.377 4.470 0.000 0.000 0.231 625 S C 1.859 176.612 174.600 0.255 0.000 1.005 625 S CA 1.449 59.826 58.200 0.295 0.000 0.949 625 S CB -0.813 62.603 63.200 0.359 0.000 0.774 625 S HN 1.008 nan 8.310 nan 0.000 0.510 626 V N 1.544 121.572 119.914 0.190 0.000 2.720 626 V HA -0.165 3.955 4.120 0.000 0.000 0.256 626 V C 2.322 178.465 176.094 0.081 0.000 1.082 626 V CA 1.799 64.233 62.300 0.224 0.000 1.101 626 V CB -1.542 30.478 31.823 0.329 0.000 0.693 626 V HN 0.776 nan 8.190 nan 0.000 0.479 627 M N -0.765 118.825 119.600 -0.018 0.000 2.213 627 M HA -0.066 4.414 4.480 0.000 0.000 0.263 627 M C 2.020 178.345 176.300 0.042 0.000 1.062 627 M CA 2.183 57.431 55.300 -0.085 0.000 1.105 627 M CB -0.853 31.659 32.600 -0.148 0.000 1.385 627 M HN 0.289 nan 8.290 nan 0.000 0.417 628 F N 1.689 121.786 119.950 0.245 0.000 2.187 628 F HA -0.052 4.475 4.527 -0.000 0.000 0.295 628 F C 2.153 178.067 175.800 0.190 0.000 1.091 628 F CA 1.138 59.266 58.000 0.214 0.000 1.308 628 F CB -0.911 38.093 39.000 0.007 0.000 1.030 628 F HN 0.200 nan 8.300 nan 0.000 0.487 629 D N -0.657 119.945 120.400 0.337 0.000 2.104 629 D HA -0.256 4.384 4.640 0.000 0.000 0.194 629 D C 2.010 178.350 176.300 0.067 0.000 0.994 629 D CA 1.486 55.632 54.000 0.243 0.000 0.830 629 D CB -0.844 40.143 40.800 0.311 0.000 0.959 629 D HN 0.329 nan 8.370 nan 0.000 0.452 630 Y N 1.561 121.672 120.300 -0.315 0.000 2.439 630 Y HA 0.028 4.578 4.550 0.000 0.000 0.292 630 Y C 2.246 178.084 175.900 -0.104 0.000 1.130 630 Y CA 1.214 59.010 58.100 -0.506 0.000 1.254 630 Y CB -0.236 37.744 38.460 -0.800 0.000 1.000 630 Y HN -0.064 nan 8.280 nan 0.000 0.554 631 G N 0.428 109.309 108.800 0.135 0.000 2.448 631 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 631 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 631 G C 1.668 176.721 174.900 0.256 0.000 1.127 631 G CA 1.042 46.315 45.100 0.288 0.000 0.766 631 G HN 0.513 nan 8.290 nan 0.000 0.552 632 I N 0.257 120.944 120.570 0.194 0.000 2.399 632 I HA -0.180 3.990 4.170 0.000 0.000 0.254 632 I C 2.216 178.426 176.117 0.156 0.000 1.146 632 I CA 0.868 62.323 61.300 0.258 0.000 1.412 632 I CB -0.074 38.024 38.000 0.164 0.000 1.076 632 I HN 0.152 nan 8.210 nan 0.000 0.432 633 L N 0.002 121.176 121.223 -0.083 0.000 2.591 633 L HA 0.037 4.377 4.340 0.000 0.000 0.228 633 L C 0.941 177.710 176.870 -0.168 0.000 1.133 633 L CA 0.196 54.932 54.840 -0.173 0.000 0.880 633 L CB -0.212 41.625 42.059 -0.370 0.000 1.033 633 L HN 0.163 nan 8.230 nan 0.000 0.450 634 K N 0.012 120.347 120.400 -0.107 0.000 3.048 634 K HA -0.229 4.091 4.320 0.000 0.000 0.274 634 K C 0.279 176.833 176.600 -0.078 0.000 1.098 634 K CA 0.637 56.878 56.287 -0.077 0.000 0.807 634 K CB -0.919 31.491 32.500 -0.150 0.000 1.217 634 K HN 0.256 nan 8.250 nan 0.000 0.477 635 R N 0.230 120.649 120.500 -0.135 0.000 2.546 635 R HA 0.309 4.649 4.340 0.000 0.000 0.266 635 R C -2.348 173.971 176.300 0.032 0.000 1.086 635 R CA -1.797 54.280 56.100 -0.038 0.000 1.160 635 R CB 0.327 30.611 30.300 -0.027 0.000 1.138 635 R HN -0.132 nan 8.270 nan 0.000 0.567 636 P HA 0.105 nan 4.420 nan 0.000 0.274 636 P C -1.362 175.900 177.300 -0.064 0.000 1.231 636 P CA -0.234 62.834 63.100 -0.053 0.000 0.790 636 P CB 0.764 32.453 31.700 -0.020 0.000 0.951 637 Q N 1.060 120.641 119.800 -0.365 0.000 2.372 637 Q HA 0.548 4.888 4.340 0.000 0.000 0.273 637 Q C -1.162 174.302 176.000 -0.894 0.000 1.078 637 Q CA -0.468 55.039 55.803 -0.494 0.000 0.806 637 Q CB 1.964 30.357 28.738 -0.574 0.000 1.332 637 Q HN 0.360 nan 8.270 nan 0.000 0.435 638 F N 1.040 120.553 119.950 -0.728 0.000 2.480 638 F HA 0.534 5.061 4.527 0.000 0.000 0.329 638 F C -0.473 174.848 175.800 -0.798 0.000 1.091 638 F CA -0.900 56.757 58.000 -0.572 0.000 0.972 638 F CB 1.200 40.055 39.000 -0.241 0.000 1.150 638 F HN 0.411 nan 8.300 nan 0.000 0.467 639 F N 3.158 123.178 119.950 0.117 0.000 2.311 639 F HA 0.253 4.780 4.527 0.000 0.000 0.371 639 F C -0.347 175.599 175.800 0.244 0.000 1.083 639 F CA -0.830 57.227 58.000 0.096 0.000 1.113 639 F CB 0.616 39.589 39.000 -0.045 0.000 1.349 639 F HN 0.345 nan 8.300 nan 0.000 0.470 640 F N 3.589 123.645 119.950 0.178 0.000 2.464 640 F HA 0.554 5.081 4.527 0.000 0.000 0.353 640 F C 0.258 176.141 175.800 0.137 0.000 1.191 640 F CA -0.549 57.560 58.000 0.181 0.000 1.147 640 F CB 0.267 39.318 39.000 0.085 0.000 1.294 640 F HN 0.489 nan 8.300 nan 0.000 0.583 641 A N 6.725 129.537 122.820 -0.013 0.000 3.232 641 A HA 0.173 4.493 4.320 0.000 0.000 0.312 641 A C 0.470 177.864 177.584 -0.316 0.000 1.185 641 A CA -0.669 51.207 52.037 -0.268 0.000 1.011 641 A CB -0.951 18.102 19.000 0.088 0.000 1.096 641 A HN 0.974 nan 8.150 nan 0.000 0.543 642 Y N 0.365 120.337 120.300 -0.547 0.000 2.193 642 Y HA -0.194 4.356 4.550 0.000 0.000 0.285 642 Y C 1.112 176.950 175.900 -0.103 0.000 1.166 642 Y CA 1.222 59.140 58.100 -0.303 0.000 1.181 642 Y CB -0.506 37.693 38.460 -0.435 0.000 0.976 642 Y HN 0.506 nan 8.280 nan 0.000 0.520 643 D N 0.372 120.452 120.400 -0.533 0.000 2.561 643 D HA 0.018 4.658 4.640 0.000 0.000 0.232 643 D C 1.368 177.600 176.300 -0.112 0.000 1.198 643 D CA -0.179 53.693 54.000 -0.214 0.000 0.826 643 D CB -0.763 39.906 40.800 -0.218 0.000 0.992 643 D HN 0.589 nan 8.370 nan 0.000 0.490 644 I N 0.550 121.077 120.570 -0.072 0.000 2.493 644 I HA -0.268 3.902 4.170 0.000 0.000 0.254 644 I C 0.639 176.736 176.117 -0.032 0.000 1.160 644 I CA 1.223 62.492 61.300 -0.052 0.000 1.445 644 I CB 0.261 38.270 38.000 0.016 0.000 1.086 644 I HN -0.129 nan 8.210 nan 0.000 0.433 645 D N 0.769 121.168 120.400 -0.001 0.000 2.097 645 D HA -0.201 4.439 4.640 0.000 0.000 0.197 645 D C 1.964 178.262 176.300 -0.002 0.000 0.984 645 D CA 1.129 55.130 54.000 0.002 0.000 0.826 645 D CB -0.147 40.663 40.800 0.018 0.000 0.973 645 D HN 0.267 nan 8.370 nan 0.000 0.460 646 K N -0.362 120.051 120.400 0.021 0.000 2.280 646 K HA -0.104 4.216 4.320 0.000 0.000 0.202 646 K C 0.229 176.837 176.600 0.012 0.000 1.047 646 K CA 0.529 56.829 56.287 0.021 0.000 0.942 646 K CB -0.121 32.407 32.500 0.048 0.000 0.739 646 K HN 0.197 nan 8.250 nan 0.000 0.457 647 Y N 2.622 122.804 120.300 -0.197 0.000 2.724 647 Y HA -0.023 4.527 4.550 0.000 0.000 0.354 647 Y C -0.358 175.362 175.900 -0.300 0.000 1.270 647 Y CA -0.438 57.486 58.100 -0.294 0.000 1.902 647 Y CB -0.982 37.201 38.460 -0.462 0.000 1.981 647 Y HN 0.166 nan 8.280 nan 0.000 0.428 648 D N 0.374 120.668 120.400 -0.177 0.000 2.945 648 D HA -0.314 4.326 4.640 0.000 0.000 0.225 648 D C 1.001 177.214 176.300 -0.145 0.000 1.158 648 D CA 1.266 55.156 54.000 -0.183 0.000 0.805 648 D CB -0.754 39.896 40.800 -0.249 0.000 1.098 648 D HN 0.643 nan 8.370 nan 0.000 0.426 649 K N -2.294 118.042 120.400 -0.107 0.000 10.248 649 K HA -0.270 4.050 4.320 0.000 0.000 0.479 649 K C 1.188 177.734 176.600 -0.090 0.000 0.461 649 K CA 2.320 58.560 56.287 -0.079 0.000 1.712 649 K CB -1.739 30.724 32.500 -0.061 0.000 0.800 649 K HN 0.318 nan 8.250 nan 0.000 1.182 650 G N 1.883 110.628 108.800 -0.091 0.000 4.178 650 G HA2 0.423 4.383 3.960 0.000 0.000 0.287 650 G HA3 0.423 4.383 3.960 0.000 0.000 0.287 650 G C -0.127 174.696 174.900 -0.129 0.000 1.293 650 G CA -0.270 44.779 45.100 -0.085 0.000 1.393 650 G HN 0.342 nan 8.290 nan 0.000 0.623 651 L N -0.564 120.533 121.223 -0.210 0.000 2.534 651 L HA 0.353 4.693 4.340 0.000 0.000 0.271 651 L C 0.907 177.594 176.870 -0.305 0.000 1.178 651 L CA -0.318 54.335 54.840 -0.311 0.000 0.907 651 L CB 0.522 42.289 42.059 -0.486 0.000 1.164 651 L HN 0.225 nan 8.230 nan 0.000 0.482 652 R N 3.664 124.030 120.500 -0.222 0.000 2.427 652 R HA 0.154 4.494 4.340 0.000 0.000 0.262 652 R C 1.614 177.807 176.300 -0.178 0.000 0.943 652 R CA 0.426 56.440 56.100 -0.144 0.000 1.081 652 R CB 0.313 30.566 30.300 -0.079 0.000 1.166 652 R HN 0.973 nan 8.270 nan 0.000 0.534 653 G N 0.816 109.432 108.800 -0.306 0.000 2.653 653 G HA2 -0.131 3.829 3.960 0.000 0.000 0.212 653 G HA3 -0.131 3.829 3.960 0.000 0.000 0.212 653 G C -0.070 174.799 174.900 -0.052 0.000 1.138 653 G CA 0.499 45.443 45.100 -0.261 0.000 0.782 653 G HN 0.041 nan 8.290 nan 0.000 0.535 654 F N -1.795 118.078 119.950 -0.128 0.000 2.522 654 F HA 0.506 5.033 4.527 0.000 0.000 0.324 654 F C 0.623 176.399 175.800 -0.040 0.000 1.077 654 F CA -2.606 55.356 58.000 -0.063 0.000 0.944 654 F CB 1.212 40.262 39.000 0.084 0.000 1.175 654 F HN -0.058 nan 8.300 nan 0.000 0.468 655 Y N 0.466 120.972 120.300 0.343 0.000 2.421 655 Y HA -0.069 4.481 4.550 0.000 0.000 0.292 655 Y C 0.855 176.953 175.900 0.331 0.000 1.136 655 Y CA 0.599 58.835 58.100 0.227 0.000 1.255 655 Y CB -0.435 38.089 38.460 0.107 0.000 0.991 655 Y HN 0.433 nan 8.280 nan 0.000 0.552 656 M N -2.087 117.856 119.600 0.572 0.000 2.777 656 M HA 0.412 4.892 4.480 0.000 0.000 0.307 656 M C -0.437 176.093 176.300 0.384 0.000 1.228 656 M CA -1.024 54.572 55.300 0.493 0.000 0.871 656 M CB 0.747 33.654 32.600 0.512 0.000 1.721 656 M HN -0.316 nan 8.290 nan 0.000 0.487 657 N N 0.957 119.834 118.700 0.295 0.000 2.508 657 N HA 0.066 4.806 4.740 0.000 0.000 0.253 657 N C -0.410 175.244 175.510 0.240 0.000 1.145 657 N CA 0.090 53.281 53.050 0.234 0.000 0.973 657 N CB -0.112 38.472 38.487 0.162 0.000 1.305 657 N HN 0.844 nan 8.380 nan 0.000 0.506 658 Y N 3.253 123.654 120.300 0.169 0.000 2.373 658 Y HA -0.077 4.473 4.550 0.000 0.000 0.293 658 Y C 1.746 177.668 175.900 0.038 0.000 1.129 658 Y CA 1.022 59.199 58.100 0.128 0.000 1.226 658 Y CB 0.303 38.951 38.460 0.313 0.000 1.000 658 Y HN 0.448 nan 8.280 nan 0.000 0.549 659 M N 0.026 119.777 119.600 0.252 0.000 2.619 659 M HA 0.001 4.481 4.480 0.000 0.000 0.251 659 M C 1.389 177.717 176.300 0.047 0.000 1.106 659 M CA 1.155 56.546 55.300 0.152 0.000 1.086 659 M CB -0.003 32.675 32.600 0.130 0.000 1.465 659 M HN 0.354 nan 8.290 nan 0.000 0.506 660 E N -0.597 119.622 120.200 0.033 0.000 2.941 660 E HA 0.027 4.377 4.350 0.000 0.000 0.180 660 E C -0.438 176.171 176.600 0.014 0.000 1.130 660 E CA 0.381 56.799 56.400 0.029 0.000 1.243 660 E CB 0.449 30.184 29.700 0.058 0.000 1.582 660 E HN 0.350 nan 8.360 nan 0.000 0.499 661 D N 2.532 122.960 120.400 0.047 0.000 2.781 661 D HA 0.176 4.816 4.640 0.000 0.000 0.254 661 D C 0.093 176.446 176.300 0.088 0.000 1.213 661 D CA -0.229 53.825 54.000 0.091 0.000 0.994 661 D CB -0.190 40.702 40.800 0.152 0.000 1.019 661 D HN 0.208 nan 8.370 nan 0.000 0.514 662 L N -3.308 117.848 121.223 -0.111 0.000 2.303 662 L HA 0.726 5.066 4.340 0.000 0.000 0.266 662 L C -2.105 174.609 176.870 -0.261 0.000 1.011 662 L CA -2.540 52.109 54.840 -0.319 0.000 0.818 662 L CB 1.957 43.490 42.059 -0.877 0.000 1.326 662 L HN -0.340 nan 8.230 nan 0.000 0.435 663 P HA 0.173 nan 4.420 nan 0.000 0.245 663 P C 0.265 177.464 177.300 -0.167 0.000 1.212 663 P CA 0.402 63.356 63.100 -0.242 0.000 0.774 663 P CB 0.342 31.738 31.700 -0.507 0.000 0.999 664 G N -0.790 107.939 108.800 -0.120 0.000 2.721 664 G HA2 0.539 4.499 3.960 0.000 0.000 0.296 664 G HA3 0.539 4.499 3.960 0.000 0.000 0.296 664 G C -3.359 171.340 174.900 -0.335 0.000 1.383 664 G CA -1.485 43.275 45.100 -0.566 0.000 0.788 664 G HN -0.334 nan 8.290 nan 0.000 0.500 665 P HA 0.418 nan 4.420 nan 0.000 0.275 665 P C -0.465 176.816 177.300 -0.032 0.000 1.227 665 P CA -0.232 62.742 63.100 -0.210 0.000 0.781 665 P CB 1.064 32.621 31.700 -0.238 0.000 0.906 666 I N 3.262 123.790 120.570 -0.070 0.000 2.321 666 I HA 0.266 4.436 4.170 0.000 0.000 0.291 666 I C -0.357 175.729 176.117 -0.052 0.000 0.998 666 I CA -0.569 60.766 61.300 0.058 0.000 1.227 666 I CB 0.398 38.443 38.000 0.075 0.000 1.368 666 I HN 0.281 nan 8.210 nan 0.000 0.466 667 Y N 3.412 123.872 120.300 0.266 0.000 2.364 667 Y HA 0.220 4.770 4.550 0.000 0.000 0.340 667 Y C 1.357 177.460 175.900 0.338 0.000 0.975 667 Y CA -0.753 57.508 58.100 0.269 0.000 1.089 667 Y CB 2.075 40.678 38.460 0.239 0.000 1.192 667 Y HN 0.596 nan 8.280 nan 0.000 0.454 668 T N -2.240 112.585 114.554 0.451 0.000 3.040 668 T HA 0.098 4.448 4.350 0.000 0.000 0.250 668 T C 0.168 175.147 174.700 0.464 0.000 1.058 668 T CA -0.016 62.304 62.100 0.366 0.000 0.988 668 T CB 0.290 69.300 68.868 0.238 0.000 0.993 668 T HN 0.571 nan 8.240 nan 0.000 0.519 669 E N 1.887 122.363 120.200 0.460 0.000 2.288 669 E HA 0.317 4.668 4.350 0.000 0.000 0.268 669 E C -2.787 173.789 176.600 -0.039 0.000 0.885 669 E CA -2.234 54.348 56.400 0.304 0.000 0.767 669 E CB 2.617 32.478 29.700 0.268 0.000 1.220 669 E HN -0.060 nan 8.360 nan 0.000 0.427 670 P HA 0.145 nan 4.420 nan 0.000 0.261 670 P C 0.286 177.035 177.300 -0.917 0.000 1.268 670 P CA 0.304 62.769 63.100 -1.057 0.000 0.833 670 P CB -0.109 30.823 31.700 -1.280 0.000 1.231 671 Y N -0.280 119.854 120.300 -0.276 0.000 2.436 671 Y HA 0.263 4.813 4.550 -0.000 0.000 0.288 671 Y C 2.696 178.446 175.900 -0.251 0.000 1.112 671 Y CA 1.151 59.117 58.100 -0.222 0.000 1.220 671 Y CB -1.218 37.173 38.460 -0.115 0.000 1.073 671 Y HN -0.046 nan 8.280 nan 0.000 0.552 672 G N 0.018 108.714 108.800 -0.172 0.000 2.464 672 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 672 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 672 G C 1.649 176.137 174.900 -0.686 0.000 1.138 672 G CA 0.263 45.218 45.100 -0.241 0.000 0.793 672 G HN 0.319 nan 8.290 nan 0.000 0.539 673 L N 0.599 121.170 121.223 -1.088 0.000 1.994 673 L HA -0.066 4.274 4.340 0.000 0.000 0.208 673 L C 3.235 179.717 176.870 -0.647 0.000 1.071 673 L CA 1.742 55.925 54.840 -1.095 0.000 0.745 673 L CB -0.497 40.994 42.059 -0.946 0.000 0.892 673 L HN 0.318 nan 8.230 nan 0.000 0.431 674 A N 0.148 122.657 122.820 -0.518 0.000 1.873 674 A HA -0.257 4.063 4.320 0.000 0.000 0.218 674 A C 2.193 179.632 177.584 -0.242 0.000 1.193 674 A CA 1.992 53.812 52.037 -0.361 0.000 0.629 674 A CB -0.484 18.366 19.000 -0.250 0.000 0.826 674 A HN 0.387 nan 8.150 nan 0.000 0.447 675 K N -0.436 119.860 120.400 -0.173 0.000 2.032 675 K HA -0.189 4.131 4.320 0.000 0.000 0.209 675 K C 1.901 178.470 176.600 -0.051 0.000 1.048 675 K CA 1.715 57.956 56.287 -0.077 0.000 0.927 675 K CB -0.580 31.902 32.500 -0.030 0.000 0.712 675 K HN 0.643 nan 8.250 nan 0.000 0.441 676 E N 0.976 121.141 120.200 -0.058 0.000 2.097 676 E HA -0.176 4.174 4.350 0.000 0.000 0.196 676 E C 1.829 178.433 176.600 0.007 0.000 1.000 676 E CA 0.884 57.324 56.400 0.068 0.000 0.804 676 E CB -0.167 29.669 29.700 0.226 0.000 0.740 676 E HN 0.013 nan 8.360 nan 0.000 0.454 677 L N 0.663 121.751 121.223 -0.224 0.000 2.191 677 L HA -0.112 4.228 4.340 0.000 0.000 0.212 677 L C 2.030 178.850 176.870 -0.084 0.000 1.103 677 L CA 1.492 56.135 54.840 -0.328 0.000 0.769 677 L CB -0.702 40.990 42.059 -0.611 0.000 0.908 677 L HN 0.058 nan 8.230 nan 0.000 0.438 678 K N 0.012 120.409 120.400 -0.005 0.000 2.034 678 K HA -0.203 4.117 4.320 0.000 0.000 0.214 678 K C 0.904 177.604 176.600 0.166 0.000 1.051 678 K CA 1.498 57.852 56.287 0.111 0.000 0.931 678 K CB -0.169 32.363 32.500 0.054 0.000 0.715 678 K HN 0.200 nan 8.250 nan 0.000 0.446 679 N N 0.495 119.270 118.700 0.125 0.000 2.707 679 N HA 0.074 4.814 4.740 0.000 0.000 0.235 679 N C 0.282 175.886 175.510 0.157 0.000 1.028 679 N CA 0.002 53.130 53.050 0.128 0.000 0.906 679 N CB 0.351 38.895 38.487 0.094 0.000 1.131 679 N HN 0.118 nan 8.380 nan 0.000 0.509 680 L N 1.689 123.028 121.223 0.193 0.000 2.127 680 L HA -0.165 4.175 4.340 0.000 0.000 0.211 680 L C 0.598 177.568 176.870 0.168 0.000 1.089 680 L CA 1.522 56.485 54.840 0.205 0.000 0.757 680 L CB 0.082 42.279 42.059 0.231 0.000 0.899 680 L HN 0.508 nan 8.230 nan 0.000 0.434 681 D N -0.944 119.533 120.400 0.129 0.000 2.224 681 D HA -0.188 4.452 4.640 0.000 0.000 0.205 681 D C 2.044 178.405 176.300 0.101 0.000 0.965 681 D CA 0.640 54.700 54.000 0.101 0.000 0.852 681 D CB 0.094 40.938 40.800 0.074 0.000 0.947 681 D HN 0.146 nan 8.370 nan 0.000 0.494 682 K N 0.542 121.010 120.400 0.113 0.000 2.148 682 K HA -0.087 4.233 4.320 0.000 0.000 0.204 682 K C 1.582 178.270 176.600 0.147 0.000 1.050 682 K CA 0.688 57.041 56.287 0.110 0.000 0.942 682 K CB 0.165 32.730 32.500 0.108 0.000 0.724 682 K HN -0.015 nan 8.250 nan 0.000 0.446 683 V N 0.842 120.873 119.914 0.195 0.000 2.323 683 V HA -0.208 3.912 4.120 0.000 0.000 0.244 683 V C 2.386 178.610 176.094 0.217 0.000 1.041 683 V CA 1.912 64.367 62.300 0.258 0.000 1.025 683 V CB -0.657 31.304 31.823 0.230 0.000 0.656 683 V HN 0.387 nan 8.190 nan 0.000 0.451 684 Q N 0.216 120.101 119.800 0.142 0.000 2.197 684 Q HA -0.254 4.086 4.340 0.000 0.000 0.207 684 Q C 2.160 178.213 176.000 0.089 0.000 0.984 684 Q CA 1.995 57.860 55.803 0.102 0.000 0.869 684 Q CB -0.206 28.581 28.738 0.082 0.000 0.906 684 Q HN 0.749 nan 8.270 nan 0.000 0.426 685 Q N -0.957 118.891 119.800 0.080 0.000 2.204 685 Q HA -0.063 4.277 4.340 0.000 0.000 0.198 685 Q C 1.865 177.876 176.000 0.018 0.000 0.946 685 Q CA 0.929 56.758 55.803 0.044 0.000 0.859 685 Q CB -0.027 28.730 28.738 0.032 0.000 0.946 685 Q HN 0.457 nan 8.270 nan 0.000 0.474 686 Q N -0.295 119.516 119.800 0.019 0.000 2.437 686 Q HA -0.124 4.216 4.340 0.000 0.000 0.210 686 Q C 0.052 175.850 176.000 -0.336 0.000 0.972 686 Q CA 1.021 56.747 55.803 -0.128 0.000 0.903 686 Q CB 0.381 29.061 28.738 -0.096 0.000 0.967 686 Q HN 0.424 nan 8.270 nan 0.000 0.486 687 Y N -1.761 118.524 120.300 -0.026 0.000 2.738 687 Y HA 0.146 4.696 4.550 0.000 0.000 0.249 687 Y C 1.278 177.164 175.900 -0.022 0.000 1.157 687 Y CA -0.397 57.679 58.100 -0.040 0.000 1.189 687 Y CB 0.653 39.059 38.460 -0.090 0.000 1.262 687 Y HN 0.064 nan 8.280 nan 0.000 0.554 688 Q N 0.975 120.827 119.800 0.087 0.000 2.167 688 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 688 Q C 1.767 177.803 176.000 0.060 0.000 0.970 688 Q CA 1.749 57.591 55.803 0.064 0.000 0.855 688 Q CB 0.201 28.960 28.738 0.036 0.000 0.911 688 Q HN 0.336 nan 8.270 nan 0.000 0.438 689 E N 0.443 120.666 120.200 0.039 0.000 2.038 689 E HA -0.210 4.140 4.350 0.000 0.000 0.195 689 E C 1.862 178.508 176.600 0.077 0.000 1.000 689 E CA 1.327 57.750 56.400 0.039 0.000 0.803 689 E CB -0.116 29.587 29.700 0.004 0.000 0.750 689 E HN 0.400 nan 8.360 nan 0.000 0.448 690 K N 0.279 120.738 120.400 0.097 0.000 2.148 690 K HA -0.026 4.294 4.320 0.000 0.000 0.204 690 K C 2.328 179.033 176.600 0.175 0.000 1.050 690 K CA 0.543 56.915 56.287 0.141 0.000 0.942 690 K CB -0.057 32.550 32.500 0.178 0.000 0.724 690 K HN 0.109 nan 8.250 nan 0.000 0.446 691 I N 1.401 122.062 120.570 0.152 0.000 2.163 691 I HA -0.283 3.887 4.170 0.000 0.000 0.240 691 I C 1.753 178.013 176.117 0.238 0.000 1.081 691 I CA 1.249 62.645 61.300 0.159 0.000 1.353 691 I CB -0.282 37.772 38.000 0.091 0.000 1.054 691 I HN 0.135 nan 8.210 nan 0.000 0.407 692 D N 1.118 121.618 120.400 0.166 0.000 2.158 692 D HA -0.199 4.441 4.640 0.000 0.000 0.197 692 D C 2.169 178.613 176.300 0.240 0.000 0.995 692 D CA 1.633 55.737 54.000 0.174 0.000 0.846 692 D CB -0.153 40.701 40.800 0.089 0.000 0.941 692 D HN 0.382 nan 8.370 nan 0.000 0.456 693 A N 0.405 123.349 122.820 0.206 0.000 1.877 693 A HA -0.179 4.141 4.320 0.000 0.000 0.216 693 A C 2.151 179.872 177.584 0.227 0.000 1.186 693 A CA 1.060 53.203 52.037 0.177 0.000 0.620 693 A CB -1.046 18.045 19.000 0.152 0.000 0.822 693 A HN 0.235 nan 8.150 nan 0.000 0.443 694 F N -0.944 119.115 119.950 0.182 0.000 2.095 694 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 694 F C 2.175 178.160 175.800 0.307 0.000 1.104 694 F CA 2.090 60.270 58.000 0.300 0.000 1.232 694 F CB -0.574 38.576 39.000 0.250 0.000 0.987 694 F HN 0.398 nan 8.300 nan 0.000 0.475 695 Y N 1.160 121.645 120.300 0.309 0.000 2.193 695 Y HA -0.298 4.252 4.550 0.000 0.000 0.285 695 Y C 2.205 178.120 175.900 0.024 0.000 1.166 695 Y CA 2.258 60.453 58.100 0.158 0.000 1.181 695 Y CB -0.677 37.860 38.460 0.129 0.000 0.976 695 Y HN 0.101 nan 8.280 nan 0.000 0.520 696 D N -0.552 119.881 120.400 0.055 0.000 2.183 696 D HA -0.110 4.530 4.640 0.000 0.000 0.203 696 D C 2.184 178.323 176.300 -0.268 0.000 0.969 696 D CA 0.889 54.838 54.000 -0.084 0.000 0.842 696 D CB -0.180 40.632 40.800 0.020 0.000 0.957 696 D HN 0.398 nan 8.370 nan 0.000 0.484 697 R N -0.681 119.586 120.500 -0.389 0.000 2.080 697 R HA -0.019 4.321 4.340 0.000 0.000 0.222 697 R C 1.481 177.225 176.300 -0.927 0.000 1.107 697 R CA 0.878 56.524 56.100 -0.757 0.000 0.980 697 R CB 0.096 29.710 30.300 -1.144 0.000 0.879 697 R HN 0.089 nan 8.270 nan 0.000 0.439 698 F N -2.168 117.498 119.950 -0.473 0.000 2.717 698 F HA 0.164 4.691 4.527 -0.000 0.000 0.297 698 F C 1.415 176.991 175.800 -0.372 0.000 1.113 698 F CA -0.316 57.385 58.000 -0.499 0.000 1.319 698 F CB 0.698 39.296 39.000 -0.669 0.000 1.097 698 F HN 0.029 nan 8.300 nan 0.000 0.595 699 C N -0.956 118.159 119.300 -0.310 0.000 3.491 699 C HA 0.131 4.591 4.460 0.000 0.000 0.298 699 C C 2.070 176.716 174.990 -0.574 0.000 1.424 699 C CA 0.106 58.901 59.018 -0.372 0.000 1.772 699 C CB -1.039 26.502 27.740 -0.331 0.000 2.447 699 C HN 0.389 nan 8.230 nan 0.000 0.670 700 S N 0.430 115.778 115.700 -0.588 0.000 2.851 700 S HA 0.129 4.599 4.470 0.000 0.000 0.227 700 S C 0.805 175.272 174.600 -0.223 0.000 0.958 700 S CA 0.373 58.308 58.200 -0.442 0.000 0.990 700 S CB -0.432 62.582 63.200 -0.311 0.000 0.790 700 S HN 0.399 nan 8.310 nan 0.000 0.509 701 V N -0.448 119.348 119.914 -0.197 0.000 3.431 701 V HA 0.200 4.320 4.120 0.000 0.000 0.255 701 V C 0.377 176.413 176.094 -0.097 0.000 1.403 701 V CA -0.140 62.078 62.300 -0.136 0.000 1.101 701 V CB 0.055 31.787 31.823 -0.152 0.000 0.891 701 V HN 0.428 nan 8.190 nan 0.000 0.446 702 D N 1.869 122.223 120.400 -0.076 0.000 2.401 702 D HA 0.054 4.694 4.640 0.000 0.000 0.254 702 D C 0.389 176.694 176.300 0.007 0.000 1.192 702 D CA 0.310 54.298 54.000 -0.020 0.000 0.885 702 D CB 1.081 41.897 40.800 0.026 0.000 1.147 702 D HN 0.198 nan 8.370 nan 0.000 0.478 703 N N 1.267 119.970 118.700 0.005 0.000 2.415 703 N HA 0.037 4.777 4.740 0.000 0.000 0.174 703 N C 1.431 176.968 175.510 0.044 0.000 1.048 703 N CA 0.747 53.810 53.050 0.021 0.000 0.895 703 N CB 0.557 39.046 38.487 0.005 0.000 1.036 703 N HN 0.680 nan 8.380 nan 0.000 0.449 704 G N 0.759 109.587 108.800 0.047 0.000 2.175 704 G HA2 -0.281 3.679 3.960 0.000 0.000 0.244 704 G HA3 -0.281 3.679 3.960 0.000 0.000 0.244 704 G C 0.676 175.613 174.900 0.062 0.000 0.982 704 G CA 0.319 45.457 45.100 0.064 0.000 0.641 704 G HN 0.364 nan 8.290 nan 0.000 0.527 705 K N -0.037 120.388 120.400 0.042 0.000 2.399 705 K HA 0.591 4.911 4.320 0.000 0.000 0.204 705 K C 2.342 178.954 176.600 0.021 0.000 1.023 705 K CA 0.470 56.778 56.287 0.035 0.000 1.127 705 K CB 0.440 32.963 32.500 0.038 0.000 0.856 705 K HN 0.362 nan 8.250 nan 0.000 0.514 706 A N 0.886 123.721 122.820 0.026 0.000 1.898 706 A HA -0.134 4.186 4.320 0.000 0.000 0.216 706 A C 2.092 179.696 177.584 0.034 0.000 1.181 706 A CA 1.679 53.736 52.037 0.032 0.000 0.620 706 A CB -0.355 18.666 19.000 0.036 0.000 0.819 706 A HN 0.165 nan 8.150 nan 0.000 0.442 707 S N -0.542 115.172 115.700 0.022 0.000 2.359 707 S HA -0.268 4.202 4.470 0.000 0.000 0.224 707 S C 2.155 176.504 174.600 -0.418 0.000 1.035 707 S CA 1.594 59.775 58.200 -0.032 0.000 1.018 707 S CB -0.407 62.862 63.200 0.116 0.000 0.876 707 S HN 0.736 nan 8.310 nan 0.000 0.448 708 Q N -0.168 119.288 119.800 -0.573 0.000 2.045 708 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 708 Q C 2.018 177.772 176.000 -0.410 0.000 0.991 708 Q CA 1.899 57.156 55.803 -0.911 0.000 0.851 708 Q CB -0.402 28.147 28.738 -0.315 0.000 0.911 708 Q HN 0.670 nan 8.270 nan 0.000 0.418 709 Y N 0.826 120.980 120.300 -0.244 0.000 2.097 709 Y HA -0.294 4.256 4.550 0.000 0.000 0.282 709 Y C 2.105 177.924 175.900 -0.134 0.000 1.152 709 Y CA 1.926 59.941 58.100 -0.141 0.000 1.136 709 Y CB -0.161 38.242 38.460 -0.095 0.000 0.975 709 Y HN 0.182 nan 8.280 nan 0.000 0.498 710 I N -0.014 120.580 120.570 0.040 0.000 2.090 710 I HA -0.277 3.893 4.170 0.000 0.000 0.236 710 I C 2.762 178.837 176.117 -0.070 0.000 1.064 710 I CA 1.696 62.987 61.300 -0.015 0.000 1.324 710 I CB -1.984 36.061 38.000 0.074 0.000 1.044 710 I HN 0.421 nan 8.210 nan 0.000 0.399 711 G N 1.140 109.910 108.800 -0.049 0.000 2.624 711 G HA2 -0.331 3.629 3.960 0.000 0.000 0.221 711 G HA3 -0.331 3.629 3.960 0.000 0.000 0.221 711 G C 1.296 176.278 174.900 0.138 0.000 1.169 711 G CA 1.464 46.633 45.100 0.115 0.000 0.771 711 G HN 0.349 nan 8.290 nan 0.000 0.598 712 D N -0.041 120.384 120.400 0.041 0.000 2.117 712 D HA -0.082 4.558 4.640 0.000 0.000 0.197 712 D C 2.421 178.664 176.300 -0.095 0.000 0.987 712 D CA 0.855 54.898 54.000 0.072 0.000 0.829 712 D CB -0.521 40.285 40.800 0.011 0.000 0.961 712 D HN 0.251 nan 8.370 nan 0.000 0.460 713 L N 1.052 122.117 121.223 -0.263 0.000 1.990 713 L HA -0.171 4.169 4.340 0.000 0.000 0.213 713 L C 2.148 178.882 176.870 -0.228 0.000 1.072 713 L CA 1.541 56.194 54.840 -0.311 0.000 0.755 713 L CB -0.805 40.992 42.059 -0.438 0.000 0.889 713 L HN 0.017 nan 8.230 nan 0.000 0.432 714 I N -0.993 119.440 120.570 -0.229 0.000 2.099 714 I HA -0.393 3.777 4.170 0.000 0.000 0.239 714 I C 2.596 178.500 176.117 -0.355 0.000 1.066 714 I CA 1.776 62.842 61.300 -0.389 0.000 1.324 714 I CB -0.532 37.236 38.000 -0.387 0.000 1.037 714 I HN 0.545 nan 8.210 nan 0.000 0.401 715 H N 1.525 120.384 119.070 -0.352 0.000 2.265 715 H HA -0.283 4.273 4.556 0.000 0.000 0.295 715 H C 2.253 177.467 175.328 -0.191 0.000 1.084 715 H CA 2.516 58.354 56.048 -0.349 0.000 1.261 715 H CB -0.282 29.017 29.762 -0.770 0.000 1.360 715 H HN 0.127 nan 8.280 nan 0.000 0.487 716 K N -0.268 119.908 120.400 -0.373 0.000 2.059 716 K HA -0.234 4.086 4.320 0.000 0.000 0.212 716 K C 1.916 178.386 176.600 -0.216 0.000 1.050 716 K CA 2.164 58.259 56.287 -0.320 0.000 0.927 716 K CB -0.306 32.092 32.500 -0.171 0.000 0.714 716 K HN 0.348 nan 8.250 nan 0.000 0.447 717 D N 0.468 120.776 120.400 -0.152 0.000 2.133 717 D HA -0.198 4.442 4.640 0.000 0.000 0.195 717 D C 1.797 178.072 176.300 -0.043 0.000 0.997 717 D CA 1.638 55.619 54.000 -0.031 0.000 0.840 717 D CB -0.111 40.774 40.800 0.142 0.000 0.947 717 D HN 0.546 nan 8.370 nan 0.000 0.452 718 I N -1.562 118.925 120.570 -0.139 0.000 3.059 718 I HA -0.026 4.144 4.170 0.000 0.000 0.270 718 I C 1.684 177.723 176.117 -0.129 0.000 1.238 718 I CA 0.721 61.934 61.300 -0.144 0.000 1.478 718 I CB 0.139 37.946 38.000 -0.322 0.000 1.097 718 I HN -0.197 nan 8.210 nan 0.000 0.455 719 K N 1.085 121.388 120.400 -0.160 0.000 2.057 719 K HA -0.122 4.198 4.320 0.000 0.000 0.206 719 K C 1.960 178.515 176.600 -0.075 0.000 1.050 719 K CA 1.547 57.767 56.287 -0.113 0.000 0.935 719 K CB -0.127 32.268 32.500 -0.176 0.000 0.715 719 K HN 0.426 nan 8.250 nan 0.000 0.439 720 E N 1.047 121.209 120.200 -0.063 0.000 2.097 720 E HA -0.239 4.111 4.350 0.000 0.000 0.196 720 E C 1.837 178.359 176.600 -0.130 0.000 1.000 720 E CA 1.419 57.817 56.400 -0.004 0.000 0.804 720 E CB -0.207 29.524 29.700 0.052 0.000 0.740 720 E HN 0.464 nan 8.360 nan 0.000 0.454 721 Q N -0.204 119.502 119.800 -0.158 0.000 2.472 721 Q HA 0.001 4.341 4.340 0.000 0.000 0.208 721 Q C 0.272 176.136 176.000 -0.228 0.000 0.958 721 Q CA 0.087 55.739 55.803 -0.250 0.000 0.932 721 Q CB 0.257 28.907 28.738 -0.148 0.000 1.007 721 Q HN 0.036 nan 8.270 nan 0.000 0.508 722 L N 0.752 121.885 121.223 -0.149 0.000 2.990 722 L HA 0.183 4.523 4.340 0.000 0.000 0.231 722 L C 0.375 177.197 176.870 -0.079 0.000 1.341 722 L CA 0.796 55.582 54.840 -0.091 0.000 1.208 722 L CB -0.432 41.610 42.059 -0.028 0.000 1.571 722 L HN 0.143 nan 8.230 nan 0.000 0.453 723 E N -1.710 118.405 120.200 -0.142 0.000 3.575 723 E HA 0.107 4.457 4.350 0.000 0.000 0.263 723 E C -0.001 176.583 176.600 -0.026 0.000 1.230 723 E CA -0.234 56.136 56.400 -0.049 0.000 1.875 723 E CB 0.676 30.405 29.700 0.048 0.000 1.961 723 E HN 0.454 nan 8.360 nan 0.000 0.904 724 H N 0.000 119.064 119.070 -0.010 0.000 2.539 724 H HA 0.000 4.556 4.556 0.000 0.000 0.296 724 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 724 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 724 H HN 0.000 nan 8.280 nan 0.000 0.496