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 3l7i_1_A DATA FIRST_RESID 313 DATA SEQUENCE AFKVNQFRKT LRHVKNIVLR RKNKERSLYD LTDKEDNVKP KTIVFESFGG DATA SEQUENCE KNYSDSPKYI YEYMQKYYPN YRYIWSFKNP DKNVVPGSAE KVKRNSAEYY DATA SEQUENCE QAYSEASHWV SNARTPLYLN KKENQTYIQT WHGTPLKRLA NDMKVVRMPG DATA SEQUENCE TTTPKYKRNF NRETSRWDYL ISPNRYSTEI FRSAFWMDEE RILEIGYPRN DATA SEQUENCE DVLVNRANDQ EYLDEIRTHL NLPSDKKVIM YAPTWRDDEF VSKGKYLFEL DATA SEQUENCE KIDLDNLYKE LGDDYVILLR MHYLISNALD LSGYENFAID VSNYNDVSEL DATA SEQUENCE FLISDCLITD YSSVMFDYGI LKRPQFFFAY DIDKYDKGLR GFYMNYMEDL DATA SEQUENCE PGPIYTEPYG LAKELKNLDK VQQQYQEKID AFYDRFCSVD NGKASQYIGD DATA SEQUENCE LIHKDIKEQL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 313 A HA 0.000 nan 4.320 nan 0.000 0.244 313 A C 0.000 177.407 177.584 -0.295 0.000 1.274 313 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 313 A CB 0.000 18.913 19.000 -0.145 0.000 0.831 314 F N 2.141 122.071 119.950 -0.033 0.000 2.403 314 F HA 0.482 5.009 4.527 -0.000 0.000 0.355 314 F C 0.463 176.249 175.800 -0.023 0.000 1.119 314 F CA -0.745 57.242 58.000 -0.023 0.000 1.007 314 F CB 1.452 40.431 39.000 -0.036 0.000 1.194 314 F HN -0.055 nan 8.300 nan 0.000 0.443 315 K N 1.731 122.188 120.400 0.095 0.000 2.436 315 K HA 0.112 4.432 4.320 -0.000 0.000 0.275 315 K C 1.234 177.912 176.600 0.129 0.000 0.999 315 K CA -0.080 56.252 56.287 0.075 0.000 0.980 315 K CB 1.225 33.746 32.500 0.036 0.000 0.919 315 K HN 0.621 nan 8.250 nan 0.000 0.484 316 V N 1.498 121.470 119.914 0.098 0.000 2.427 316 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 316 V C 1.296 177.487 176.094 0.162 0.000 1.051 316 V CA 1.595 63.980 62.300 0.142 0.000 1.048 316 V CB -0.323 31.555 31.823 0.090 0.000 0.666 316 V HN 0.659 nan 8.190 nan 0.000 0.456 317 N N 0.367 119.124 118.700 0.096 0.000 2.166 317 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 317 N C 1.950 177.504 175.510 0.073 0.000 1.019 317 N CA 1.714 54.806 53.050 0.070 0.000 0.856 317 N CB -0.460 38.047 38.487 0.033 0.000 0.993 317 N HN 0.567 nan 8.380 nan 0.000 0.426 318 Q N -0.369 119.488 119.800 0.095 0.000 2.123 318 Q HA -0.023 4.317 4.340 -0.000 0.000 0.199 318 Q C 1.842 177.925 176.000 0.139 0.000 0.966 318 Q CA 0.588 56.445 55.803 0.091 0.000 0.845 318 Q CB -0.494 28.301 28.738 0.094 0.000 0.907 318 Q HN 0.396 nan 8.270 nan 0.000 0.439 319 F N 1.696 121.679 119.950 0.055 0.000 2.171 319 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 319 F C 2.214 178.033 175.800 0.032 0.000 1.090 319 F CA 1.268 59.300 58.000 0.053 0.000 1.293 319 F CB 0.047 39.079 39.000 0.054 0.000 1.013 319 F HN -0.055 nan 8.300 nan 0.000 0.486 320 R N 0.409 120.907 120.500 -0.004 0.000 2.062 320 R HA -0.136 4.204 4.340 -0.000 0.000 0.231 320 R C 2.237 178.465 176.300 -0.118 0.000 1.136 320 R CA 1.776 57.816 56.100 -0.101 0.000 0.948 320 R CB -0.399 29.907 30.300 0.011 0.000 0.845 320 R HN 0.264 nan 8.270 nan 0.000 0.430 321 K N -0.397 119.970 120.400 -0.056 0.000 2.152 321 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 321 K C 2.096 178.663 176.600 -0.054 0.000 1.048 321 K CA 1.633 57.891 56.287 -0.049 0.000 0.933 321 K CB -0.117 32.358 32.500 -0.041 0.000 0.721 321 K HN 0.115 nan 8.250 nan 0.000 0.447 322 T N 1.332 115.839 114.554 -0.079 0.000 2.737 322 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 322 T C 1.604 176.235 174.700 -0.114 0.000 1.038 322 T CA 0.832 62.897 62.100 -0.057 0.000 1.144 322 T CB -0.079 68.772 68.868 -0.027 0.000 0.866 322 T HN -0.011 nan 8.240 nan 0.000 0.434 323 L N 1.005 122.055 121.223 -0.288 0.000 2.083 323 L HA 0.079 4.419 4.340 -0.000 0.000 0.209 323 L C 2.477 179.264 176.870 -0.138 0.000 1.083 323 L CA 1.566 56.240 54.840 -0.276 0.000 0.752 323 L CB -0.756 41.041 42.059 -0.436 0.000 0.899 323 L HN 0.123 nan 8.230 nan 0.000 0.433 324 R N -1.754 118.688 120.500 -0.098 0.000 2.081 324 R HA -0.219 4.121 4.340 -0.000 0.000 0.235 324 R C 2.415 178.713 176.300 -0.003 0.000 1.131 324 R CA 1.335 57.407 56.100 -0.047 0.000 0.960 324 R CB -0.230 30.051 30.300 -0.031 0.000 0.856 324 R HN 0.407 nan 8.270 nan 0.000 0.436 325 H N -0.407 118.613 119.070 -0.084 0.000 2.421 325 H HA -0.039 4.517 4.556 -0.000 0.000 0.298 325 H C 1.705 176.998 175.328 -0.058 0.000 1.087 325 H CA 1.717 57.726 56.048 -0.066 0.000 1.330 325 H CB -0.029 29.698 29.762 -0.059 0.000 1.388 325 H HN 0.016 nan 8.280 nan 0.000 0.526 326 V N 0.685 120.527 119.914 -0.121 0.000 2.261 326 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 326 V C 2.534 178.539 176.094 -0.149 0.000 1.047 326 V CA 2.188 64.394 62.300 -0.155 0.000 1.015 326 V CB -0.584 31.183 31.823 -0.094 0.000 0.642 326 V HN 0.399 nan 8.190 nan 0.000 0.446 327 K N 0.327 120.662 120.400 -0.108 0.000 2.015 327 K HA -0.286 4.034 4.320 -0.000 0.000 0.216 327 K C 2.072 178.614 176.600 -0.097 0.000 1.052 327 K CA 2.332 58.567 56.287 -0.086 0.000 0.937 327 K CB -0.288 32.172 32.500 -0.066 0.000 0.719 327 K HN 0.428 nan 8.250 nan 0.000 0.446 328 N N 0.631 119.268 118.700 -0.106 0.000 2.149 328 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 328 N C 1.848 177.274 175.510 -0.140 0.000 1.019 328 N CA 1.165 54.155 53.050 -0.100 0.000 0.857 328 N CB -0.278 38.172 38.487 -0.062 0.000 0.997 328 N HN 0.176 nan 8.380 nan 0.000 0.426 329 I N 0.354 120.777 120.570 -0.246 0.000 2.142 329 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 329 I C 2.100 178.142 176.117 -0.125 0.000 1.078 329 I CA 0.777 61.945 61.300 -0.221 0.000 1.343 329 I CB -0.247 37.564 38.000 -0.315 0.000 1.046 329 I HN -0.112 nan 8.210 nan 0.000 0.405 330 V N 0.186 120.032 119.914 -0.113 0.000 2.548 330 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 330 V C 2.139 178.200 176.094 -0.056 0.000 1.055 330 V CA 1.305 63.561 62.300 -0.073 0.000 1.065 330 V CB -0.458 31.326 31.823 -0.064 0.000 0.681 330 V HN 0.353 nan 8.190 nan 0.000 0.462 331 L N -0.853 120.334 121.223 -0.059 0.000 2.492 331 L HA 0.106 4.446 4.340 -0.000 0.000 0.223 331 L C 1.452 178.298 176.870 -0.039 0.000 1.132 331 L CA 0.429 55.243 54.840 -0.044 0.000 0.850 331 L CB -0.252 41.782 42.059 -0.041 0.000 0.966 331 L HN 0.330 nan 8.230 nan 0.000 0.454 332 R N -0.833 119.639 120.500 -0.046 0.000 3.878 332 R HA -0.159 4.181 4.340 -0.000 0.000 0.330 332 R C 0.011 176.294 176.300 -0.029 0.000 1.186 332 R CA 0.200 56.279 56.100 -0.035 0.000 0.885 332 R CB -1.359 28.926 30.300 -0.025 0.000 1.377 332 R HN 0.162 nan 8.270 nan 0.000 0.523 333 R N 1.192 121.671 120.500 -0.034 0.000 2.697 333 R HA -0.038 4.302 4.340 -0.000 0.000 0.265 333 R C 1.322 177.608 176.300 -0.024 0.000 1.009 333 R CA 0.622 56.704 56.100 -0.030 0.000 1.099 333 R CB 0.277 30.556 30.300 -0.036 0.000 0.965 333 R HN 0.167 nan 8.270 nan 0.000 0.428 334 K N 1.480 121.868 120.400 -0.020 0.000 2.366 334 K HA 0.007 4.327 4.320 -0.000 0.000 0.198 334 K C 0.337 176.929 176.600 -0.014 0.000 1.044 334 K CA 0.597 56.877 56.287 -0.012 0.000 0.973 334 K CB 0.256 32.748 32.500 -0.013 0.000 0.767 334 K HN 0.356 nan 8.250 nan 0.000 0.475 335 N N 1.488 120.168 118.700 -0.033 0.000 2.449 335 N HA -0.090 4.650 4.740 -0.000 0.000 0.191 335 N C 0.959 176.449 175.510 -0.035 0.000 1.161 335 N CA 0.413 53.429 53.050 -0.057 0.000 0.863 335 N CB 0.248 38.685 38.487 -0.083 0.000 0.980 335 N HN 0.357 nan 8.380 nan 0.000 0.458 336 K N 0.615 121.014 120.400 -0.001 0.000 2.147 336 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 336 K C 0.832 177.477 176.600 0.075 0.000 1.049 336 K CA 1.056 57.373 56.287 0.050 0.000 0.936 336 K CB 0.087 32.596 32.500 0.016 0.000 0.722 336 K HN -0.055 nan 8.250 nan 0.000 0.446 337 E N 1.102 121.317 120.200 0.024 0.000 2.153 337 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 337 E C 2.103 178.533 176.600 -0.283 0.000 0.988 337 E CA 1.039 57.440 56.400 0.002 0.000 0.811 337 E CB -0.101 29.686 29.700 0.146 0.000 0.746 337 E HN 0.440 nan 8.360 nan 0.000 0.466 338 R N 0.753 121.023 120.500 -0.385 0.000 2.075 338 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 338 R C 2.460 178.610 176.300 -0.250 0.000 1.114 338 R CA 1.442 57.155 56.100 -0.644 0.000 0.972 338 R CB -0.013 30.028 30.300 -0.431 0.000 0.869 338 R HN 0.141 nan 8.270 nan 0.000 0.437 339 S N 0.731 116.366 115.700 -0.108 0.000 2.402 339 S HA -0.145 4.325 4.470 -0.000 0.000 0.229 339 S C 1.900 176.338 174.600 -0.270 0.000 1.021 339 S CA 0.939 59.105 58.200 -0.056 0.000 0.974 339 S CB -0.458 62.823 63.200 0.135 0.000 0.800 339 S HN 0.313 nan 8.310 nan 0.000 0.484 340 L N 1.239 122.242 121.223 -0.367 0.000 2.017 340 L HA -0.025 4.315 4.340 -0.000 0.000 0.208 340 L C 2.291 179.011 176.870 -0.251 0.000 1.073 340 L CA 1.869 56.383 54.840 -0.542 0.000 0.745 340 L CB -1.381 40.532 42.059 -0.243 0.000 0.894 340 L HN 0.440 nan 8.230 nan 0.000 0.432 341 Y N 0.073 120.202 120.300 -0.285 0.000 2.181 341 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 341 Y C 2.263 178.084 175.900 -0.132 0.000 1.146 341 Y CA 2.025 60.012 58.100 -0.189 0.000 1.164 341 Y CB -0.607 37.677 38.460 -0.293 0.000 0.982 341 Y HN 0.396 nan 8.280 nan 0.000 0.515 342 D N 0.183 120.402 120.400 -0.301 0.000 2.263 342 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 342 D C 1.987 178.123 176.300 -0.272 0.000 0.971 342 D CA 1.159 54.972 54.000 -0.312 0.000 0.867 342 D CB -0.230 40.518 40.800 -0.087 0.000 0.929 342 D HN 0.523 nan 8.370 nan 0.000 0.492 343 L N -0.576 120.495 121.223 -0.254 0.000 2.127 343 L HA -0.008 4.332 4.340 -0.000 0.000 0.203 343 L C 2.033 178.800 176.870 -0.171 0.000 1.080 343 L CA 1.504 56.227 54.840 -0.195 0.000 0.768 343 L CB -0.142 41.782 42.059 -0.226 0.000 0.924 343 L HN 0.169 nan 8.230 nan 0.000 0.444 344 T N -5.115 109.326 114.554 -0.189 0.000 3.105 344 T HA 0.029 4.379 4.350 -0.000 0.000 0.253 344 T C 0.328 174.943 174.700 -0.143 0.000 1.047 344 T CA -0.428 61.595 62.100 -0.128 0.000 0.944 344 T CB -0.221 68.597 68.868 -0.082 0.000 1.016 344 T HN -0.040 nan 8.240 nan 0.000 0.544 345 D N 2.556 122.809 120.400 -0.245 0.000 2.359 345 D HA 0.200 4.840 4.640 -0.000 0.000 0.250 345 D C -0.193 176.023 176.300 -0.139 0.000 1.264 345 D CA -0.019 53.831 54.000 -0.249 0.000 0.911 345 D CB 0.369 40.870 40.800 -0.499 0.000 1.056 345 D HN 0.446 nan 8.370 nan 0.000 0.499 346 K N 2.684 123.036 120.400 -0.080 0.000 2.208 346 K HA 0.235 4.555 4.320 -0.000 0.000 0.247 346 K C 0.743 177.319 176.600 -0.041 0.000 0.953 346 K CA -0.858 55.394 56.287 -0.058 0.000 0.837 346 K CB 1.807 34.279 32.500 -0.046 0.000 1.131 346 K HN 0.204 nan 8.250 nan 0.000 0.431 347 E N 0.976 121.150 120.200 -0.043 0.000 2.331 347 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 347 E C 0.425 177.005 176.600 -0.034 0.000 1.008 347 E CA 1.053 57.428 56.400 -0.041 0.000 0.843 347 E CB 0.210 29.880 29.700 -0.049 0.000 0.761 347 E HN 0.456 nan 8.360 nan 0.000 0.507 348 D N -0.314 120.068 120.400 -0.029 0.000 2.363 348 D HA -0.037 4.603 4.640 -0.000 0.000 0.220 348 D C 0.777 177.070 176.300 -0.012 0.000 0.994 348 D CA 0.420 54.407 54.000 -0.022 0.000 0.890 348 D CB -0.101 40.687 40.800 -0.021 0.000 0.906 348 D HN 0.326 nan 8.370 nan 0.000 0.530 349 N N -0.412 118.284 118.700 -0.006 0.000 2.463 349 N HA -0.024 4.716 4.740 -0.000 0.000 0.181 349 N C 0.213 175.730 175.510 0.011 0.000 1.078 349 N CA -0.091 52.965 53.050 0.010 0.000 0.902 349 N CB 0.811 39.314 38.487 0.027 0.000 0.970 349 N HN -0.099 nan 8.380 nan 0.000 0.451 350 V N 2.753 122.666 119.914 -0.002 0.000 2.421 350 V HA -0.001 4.119 4.120 -0.000 0.000 0.271 350 V C 0.143 176.227 176.094 -0.016 0.000 1.031 350 V CA 0.306 62.600 62.300 -0.011 0.000 1.032 350 V CB 0.225 32.026 31.823 -0.037 0.000 1.009 350 V HN 0.133 nan 8.190 nan 0.000 0.477 351 K N 7.595 127.988 120.400 -0.012 0.000 2.267 351 K HA 0.271 4.591 4.320 -0.000 0.000 0.282 351 K C -1.748 174.833 176.600 -0.033 0.000 1.078 351 K CA -1.519 54.760 56.287 -0.015 0.000 0.903 351 K CB 1.148 33.645 32.500 -0.005 0.000 1.111 351 K HN 0.315 nan 8.250 nan 0.000 0.475 352 P HA -0.257 nan 4.420 nan 0.000 0.217 352 P C 0.144 177.375 177.300 -0.115 0.000 1.148 352 P CA 1.383 64.449 63.100 -0.057 0.000 0.834 352 P CB 0.127 31.801 31.700 -0.043 0.000 0.783 353 K N -2.163 118.180 120.400 -0.095 0.000 2.469 353 K HA 0.195 4.514 4.320 -0.000 0.000 0.201 353 K C -0.182 176.307 176.600 -0.185 0.000 1.028 353 K CA 0.033 56.211 56.287 -0.180 0.000 1.170 353 K CB -0.321 32.249 32.500 0.117 0.000 0.874 353 K HN -0.131 nan 8.250 nan 0.000 0.507 354 T N 2.100 116.571 114.554 -0.139 0.000 2.795 354 T HA 0.490 4.840 4.350 -0.000 0.000 0.282 354 T C -0.440 174.190 174.700 -0.118 0.000 0.980 354 T CA -0.505 61.528 62.100 -0.113 0.000 1.012 354 T CB 0.875 69.708 68.868 -0.058 0.000 0.936 354 T HN 0.159 nan 8.240 nan 0.000 0.457 355 I N 3.159 123.665 120.570 -0.108 0.000 2.498 355 I HA 0.471 4.641 4.170 -0.000 0.000 0.290 355 I C -0.393 175.706 176.117 -0.029 0.000 1.032 355 I CA -1.280 59.993 61.300 -0.045 0.000 1.073 355 I CB 2.100 40.128 38.000 0.048 0.000 1.251 355 I HN 0.296 nan 8.210 nan 0.000 0.426 356 V N 3.599 123.366 119.914 -0.246 0.000 2.532 356 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 356 V C -0.633 175.093 176.094 -0.614 0.000 1.041 356 V CA -0.688 61.363 62.300 -0.414 0.000 0.926 356 V CB 1.276 32.579 31.823 -0.866 0.000 0.992 356 V HN 0.430 nan 8.190 nan 0.000 0.457 357 F N 1.272 120.753 119.950 -0.781 0.000 2.532 357 F HA 0.739 5.266 4.527 -0.000 0.000 0.321 357 F C 0.131 175.279 175.800 -1.087 0.000 1.089 357 F CA -0.447 56.889 58.000 -1.107 0.000 0.926 357 F CB 2.136 39.895 39.000 -2.069 0.000 1.168 357 F HN 0.600 nan 8.300 nan 0.000 0.459 358 E N 1.442 121.294 120.200 -0.581 0.000 2.343 358 E HA 0.377 4.727 4.350 -0.000 0.000 0.286 358 E C -1.724 174.789 176.600 -0.144 0.000 0.915 358 E CA -0.536 55.682 56.400 -0.302 0.000 0.784 358 E CB 1.818 31.414 29.700 -0.172 0.000 1.251 358 E HN 0.631 nan 8.360 nan 0.000 0.407 359 S N 2.421 118.154 115.700 0.055 0.000 2.537 359 S HA 0.520 4.990 4.470 -0.000 0.000 0.301 359 S C -0.050 174.542 174.600 -0.013 0.000 1.092 359 S CA -0.561 57.585 58.200 -0.090 0.000 1.048 359 S CB 0.382 63.553 63.200 -0.048 0.000 1.053 359 S HN 0.556 nan 8.310 nan 0.000 0.501 360 F N 1.028 120.991 119.950 0.022 0.000 2.970 360 F HA -0.113 4.414 4.527 -0.000 0.000 0.251 360 F C 1.572 177.372 175.800 -0.001 0.000 0.993 360 F CA 1.079 59.064 58.000 -0.025 0.000 0.869 360 F CB -2.069 36.901 39.000 -0.049 0.000 0.762 360 F HN 1.406 nan 8.300 nan 0.000 0.817 361 G N -0.806 108.053 108.800 0.097 0.000 2.283 361 G HA2 0.165 4.125 3.960 -0.000 0.000 0.280 361 G HA3 0.165 4.125 3.960 -0.000 0.000 0.280 361 G C 1.278 176.218 174.900 0.067 0.000 1.029 361 G CA 1.015 46.150 45.100 0.059 0.000 0.840 361 G HN 2.340 nan 8.290 nan 0.000 0.505 362 G N -0.553 108.306 108.800 0.097 0.000 2.132 362 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.228 362 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.228 362 G C 0.962 176.000 174.900 0.230 0.000 1.000 362 G CA 1.304 46.476 45.100 0.120 0.000 0.693 362 G HN 1.833 nan 8.290 nan 0.000 0.515 363 K N -0.976 119.561 120.400 0.228 0.000 2.365 363 K HA 0.211 4.531 4.320 -0.000 0.000 0.197 363 K C 0.626 177.376 176.600 0.249 0.000 1.042 363 K CA 0.854 57.252 56.287 0.186 0.000 0.987 363 K CB 0.198 32.762 32.500 0.105 0.000 0.779 363 K HN 0.284 nan 8.250 nan 0.000 0.484 364 N N -0.580 118.351 118.700 0.384 0.000 2.591 364 N HA 0.141 4.881 4.740 -0.000 0.000 0.263 364 N C -2.314 173.526 175.510 0.550 0.000 1.308 364 N CA -0.740 52.529 53.050 0.366 0.000 0.837 364 N CB 1.243 39.913 38.487 0.305 0.000 1.548 364 N HN 0.137 nan 8.380 nan 0.000 0.493 365 Y N 1.610 122.038 120.300 0.213 0.000 2.504 365 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 365 Y C -0.265 175.615 175.900 -0.033 0.000 0.974 365 Y CA -0.223 57.840 58.100 -0.061 0.000 1.232 365 Y CB -0.176 38.078 38.460 -0.344 0.000 1.108 365 Y HN 0.595 nan 8.280 nan 0.000 0.509 366 S N 2.810 118.340 115.700 -0.283 0.000 2.671 366 S HA 0.520 4.990 4.470 -0.000 0.000 0.270 366 S C -0.728 173.903 174.600 0.051 0.000 1.166 366 S CA -0.418 57.705 58.200 -0.128 0.000 0.868 366 S CB 1.234 64.496 63.200 0.104 0.000 1.190 366 S HN 0.761 nan 8.310 nan 0.000 0.494 367 D N 0.014 120.521 120.400 0.178 0.000 3.582 367 D HA -0.186 4.454 4.640 -0.000 0.000 0.258 367 D C 1.062 177.533 176.300 0.285 0.000 1.930 367 D CA 1.556 55.685 54.000 0.215 0.000 1.144 367 D CB -1.187 39.641 40.800 0.047 0.000 0.858 367 D HN 0.584 nan 8.370 nan 0.000 1.045 368 S N -0.597 115.219 115.700 0.193 0.000 2.382 368 S HA -0.028 4.442 4.470 -0.000 0.000 0.228 368 S C -1.373 173.418 174.600 0.319 0.000 1.027 368 S CA 1.605 59.962 58.200 0.262 0.000 0.991 368 S CB -0.508 62.806 63.200 0.191 0.000 0.823 368 S HN 0.356 nan 8.310 nan 0.000 0.469 369 P HA -0.131 nan 4.420 nan 0.000 0.216 369 P C 1.335 178.994 177.300 0.598 0.000 1.150 369 P CA 1.084 64.428 63.100 0.407 0.000 0.837 369 P CB 0.015 31.866 31.700 0.252 0.000 0.786 370 K N -0.800 119.850 120.400 0.417 0.000 2.032 370 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 370 K C 1.849 178.532 176.600 0.138 0.000 1.048 370 K CA 1.662 58.000 56.287 0.084 0.000 0.927 370 K CB -0.761 31.408 32.500 -0.552 0.000 0.712 370 K HN 0.066 nan 8.250 nan 0.000 0.441 371 Y N 0.935 121.367 120.300 0.219 0.000 2.314 371 Y HA -0.051 4.499 4.550 -0.000 0.000 0.293 371 Y C 2.101 178.173 175.900 0.287 0.000 1.129 371 Y CA 1.056 59.288 58.100 0.220 0.000 1.201 371 Y CB -0.102 38.466 38.460 0.179 0.000 0.999 371 Y HN 0.020 nan 8.280 nan 0.000 0.541 372 I N -1.180 119.681 120.570 0.484 0.000 2.208 372 I HA -0.366 3.804 4.170 -0.000 0.000 0.245 372 I C 2.274 178.714 176.117 0.538 0.000 1.097 372 I CA 1.715 63.307 61.300 0.487 0.000 1.363 372 I CB -0.469 37.835 38.000 0.507 0.000 1.051 372 I HN 0.228 nan 8.210 nan 0.000 0.413 373 Y N 1.955 122.459 120.300 0.341 0.000 2.163 373 Y HA -0.232 4.318 4.550 -0.000 0.000 0.288 373 Y C 2.413 178.325 175.900 0.020 0.000 1.136 373 Y CA 1.613 59.707 58.100 -0.009 0.000 1.147 373 Y CB -0.343 37.991 38.460 -0.211 0.000 0.987 373 Y HN 0.167 nan 8.280 nan 0.000 0.509 374 E N -1.227 118.934 120.200 -0.064 0.000 2.153 374 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 374 E C 1.853 178.411 176.600 -0.072 0.000 0.988 374 E CA 1.372 57.649 56.400 -0.205 0.000 0.811 374 E CB -0.484 29.171 29.700 -0.075 0.000 0.746 374 E HN 0.692 nan 8.360 nan 0.000 0.466 375 Y N 0.896 121.208 120.300 0.021 0.000 2.220 375 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 375 Y C 2.147 178.124 175.900 0.129 0.000 1.129 375 Y CA 1.407 59.573 58.100 0.109 0.000 1.161 375 Y CB 0.002 38.545 38.460 0.139 0.000 0.997 375 Y HN -0.097 nan 8.280 nan 0.000 0.522 376 M N -0.214 119.524 119.600 0.231 0.000 2.175 376 M HA -0.223 4.257 4.480 -0.000 0.000 0.264 376 M C 2.129 178.391 176.300 -0.063 0.000 1.063 376 M CA 1.237 56.693 55.300 0.261 0.000 1.119 376 M CB -0.313 32.621 32.600 0.558 0.000 1.377 376 M HN 0.295 nan 8.290 nan 0.000 0.415 377 Q N 0.641 120.189 119.800 -0.420 0.000 2.112 377 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 377 Q C 1.938 177.752 176.000 -0.310 0.000 0.987 377 Q CA 1.694 57.210 55.803 -0.477 0.000 0.858 377 Q CB -0.448 27.883 28.738 -0.677 0.000 0.905 377 Q HN 0.527 nan 8.270 nan 0.000 0.420 378 K N -0.605 119.604 120.400 -0.319 0.000 2.057 378 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 378 K C 1.447 177.672 176.600 -0.626 0.000 1.050 378 K CA 1.231 57.257 56.287 -0.434 0.000 0.935 378 K CB 0.037 32.284 32.500 -0.422 0.000 0.715 378 K HN 0.181 nan 8.250 nan 0.000 0.439 379 Y N -1.993 117.938 120.300 -0.614 0.000 2.458 379 Y HA 0.109 4.659 4.550 -0.000 0.000 0.254 379 Y C -0.198 175.104 175.900 -0.997 0.000 1.120 379 Y CA -0.359 57.225 58.100 -0.860 0.000 1.282 379 Y CB 0.845 38.574 38.460 -1.218 0.000 1.109 379 Y HN -0.027 nan 8.280 nan 0.000 0.526 380 Y N -1.175 119.108 120.300 -0.030 0.000 2.558 380 Y HA 0.334 4.884 4.550 -0.000 0.000 0.316 380 Y C -2.316 173.596 175.900 0.021 0.000 0.967 380 Y CA -3.264 54.815 58.100 -0.034 0.000 1.126 380 Y CB 0.218 38.757 38.460 0.130 0.000 1.155 380 Y HN -0.043 nan 8.280 nan 0.000 0.628 381 P HA -0.061 nan 4.420 nan 0.000 0.225 381 P C 0.543 177.934 177.300 0.152 0.000 1.148 381 P CA 1.357 64.503 63.100 0.076 0.000 0.779 381 P CB 0.423 32.102 31.700 -0.035 0.000 0.780 382 N N -1.638 117.076 118.700 0.024 0.000 2.295 382 N HA 0.072 4.812 4.740 -0.000 0.000 0.221 382 N C -0.088 175.424 175.510 0.004 0.000 1.129 382 N CA -0.003 53.046 53.050 -0.002 0.000 0.836 382 N CB -0.173 38.285 38.487 -0.050 0.000 1.040 382 N HN 0.328 nan 8.380 nan 0.000 0.494 383 Y N 0.462 120.838 120.300 0.126 0.000 2.403 383 Y HA 0.310 4.860 4.550 -0.000 0.000 0.323 383 Y C 1.078 176.852 175.900 -0.209 0.000 1.226 383 Y CA -1.307 56.713 58.100 -0.135 0.000 1.235 383 Y CB 1.434 39.660 38.460 -0.390 0.000 1.248 383 Y HN -0.251 nan 8.280 nan 0.000 0.489 384 R N 2.159 122.649 120.500 -0.016 0.000 2.248 384 R HA 0.169 4.509 4.340 -0.000 0.000 0.337 384 R C -1.902 174.342 176.300 -0.093 0.000 1.085 384 R CA -0.109 55.991 56.100 -0.001 0.000 0.934 384 R CB -0.282 30.032 30.300 0.023 0.000 1.034 384 R HN 0.514 nan 8.270 nan 0.000 0.465 385 Y N 5.051 125.500 120.300 0.247 0.000 2.327 385 Y HA 0.354 4.904 4.550 -0.000 0.000 0.336 385 Y C 0.298 176.305 175.900 0.178 0.000 1.035 385 Y CA -0.529 57.737 58.100 0.277 0.000 1.165 385 Y CB 1.117 39.827 38.460 0.416 0.000 1.181 385 Y HN 0.373 nan 8.280 nan 0.000 0.494 386 I N 2.692 123.410 120.570 0.247 0.000 2.498 386 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 386 I C -1.195 174.945 176.117 0.038 0.000 1.032 386 I CA -0.693 60.678 61.300 0.119 0.000 1.073 386 I CB 1.544 39.532 38.000 -0.020 0.000 1.251 386 I HN 0.528 nan 8.210 nan 0.000 0.426 387 W N 4.369 125.639 121.300 -0.050 0.000 2.573 387 W HA 0.536 5.196 4.660 -0.000 0.000 0.326 387 W C 0.286 176.611 176.519 -0.323 0.000 1.049 387 W CA -0.442 56.782 57.345 -0.202 0.000 1.220 387 W CB 2.035 31.376 29.460 -0.198 0.000 1.373 387 W HN 0.342 nan 8.180 nan 0.000 0.507 388 S N 3.831 119.352 115.700 -0.298 0.000 2.451 388 S HA 0.795 5.265 4.470 -0.000 0.000 0.301 388 S C -1.125 173.205 174.600 -0.449 0.000 1.116 388 S CA -0.348 57.755 58.200 -0.163 0.000 1.093 388 S CB 0.232 63.497 63.200 0.108 0.000 1.017 388 S HN 0.258 nan 8.310 nan 0.000 0.482 389 F N 2.087 122.126 119.950 0.149 0.000 2.629 389 F HA 0.545 5.072 4.527 -0.000 0.000 0.316 389 F C 1.205 177.005 175.800 0.000 0.000 1.081 389 F CA -1.052 57.005 58.000 0.095 0.000 0.954 389 F CB 1.708 40.758 39.000 0.083 0.000 1.337 389 F HN 0.504 nan 8.300 nan 0.000 0.474 390 K N 0.014 120.527 120.400 0.188 0.000 2.116 390 K HA 0.077 4.397 4.320 -0.000 0.000 0.203 390 K C -0.236 176.396 176.600 0.053 0.000 1.052 390 K CA 1.034 57.353 56.287 0.053 0.000 0.952 390 K CB 0.037 32.553 32.500 0.028 0.000 0.729 390 K HN 0.372 nan 8.250 nan 0.000 0.446 391 N N 0.695 119.445 118.700 0.084 0.000 2.727 391 N HA 0.152 4.892 4.740 -0.000 0.000 0.252 391 N C -2.503 172.994 175.510 -0.022 0.000 1.283 391 N CA -1.094 51.968 53.050 0.019 0.000 0.782 391 N CB 1.679 40.153 38.487 -0.021 0.000 1.199 391 N HN -0.148 nan 8.380 nan 0.000 0.520 392 P HA -0.090 nan 4.420 nan 0.000 0.219 392 P C 0.610 177.804 177.300 -0.176 0.000 1.146 392 P CA 1.164 64.224 63.100 -0.066 0.000 0.808 392 P CB 0.452 32.211 31.700 0.098 0.000 0.779 393 D N -1.036 119.299 120.400 -0.108 0.000 2.363 393 D HA -0.032 4.608 4.640 -0.000 0.000 0.220 393 D C 1.102 177.319 176.300 -0.139 0.000 0.994 393 D CA 0.812 54.746 54.000 -0.110 0.000 0.890 393 D CB -0.026 40.735 40.800 -0.065 0.000 0.906 393 D HN 0.287 nan 8.370 nan 0.000 0.530 394 K N 0.253 120.554 120.400 -0.166 0.000 2.399 394 K HA 0.146 4.466 4.320 -0.000 0.000 0.204 394 K C 0.012 176.469 176.600 -0.239 0.000 1.023 394 K CA -0.194 55.995 56.287 -0.163 0.000 1.127 394 K CB 0.754 33.183 32.500 -0.118 0.000 0.856 394 K HN -0.071 nan 8.250 nan 0.000 0.514 395 N N 0.647 119.120 118.700 -0.378 0.000 2.284 395 N HA 0.241 4.981 4.740 -0.000 0.000 0.300 395 N C -1.333 173.876 175.510 -0.503 0.000 1.047 395 N CA -0.411 52.315 53.050 -0.541 0.000 0.821 395 N CB 2.667 40.482 38.487 -1.119 0.000 1.337 395 N HN -0.256 nan 8.380 nan 0.000 0.482 396 V N 2.547 122.209 119.914 -0.421 0.000 2.313 396 V HA 0.318 4.438 4.120 -0.000 0.000 0.278 396 V C -0.064 175.698 176.094 -0.552 0.000 1.017 396 V CA -0.682 61.391 62.300 -0.379 0.000 0.823 396 V CB 1.396 33.066 31.823 -0.256 0.000 1.010 396 V HN 0.310 nan 8.190 nan 0.000 0.443 397 V N 7.497 127.048 119.914 -0.605 0.000 2.398 397 V HA 0.469 4.589 4.120 -0.000 0.000 0.286 397 V C -1.913 173.874 176.094 -0.513 0.000 1.026 397 V CA -1.536 60.234 62.300 -0.884 0.000 0.868 397 V CB 1.600 32.948 31.823 -0.790 0.000 0.982 397 V HN 0.751 nan 8.190 nan 0.000 0.443 398 P HA 0.656 nan 4.420 nan 0.000 0.276 398 P C 0.357 177.618 177.300 -0.064 0.000 1.244 398 P CA 0.578 63.560 63.100 -0.197 0.000 0.801 398 P CB 0.992 32.604 31.700 -0.147 0.000 1.006 399 G N 0.708 109.475 108.800 -0.053 0.000 2.587 399 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.212 399 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.212 399 G C 0.606 175.540 174.900 0.056 0.000 1.327 399 G CA 0.065 45.155 45.100 -0.016 0.000 0.898 399 G HN 0.803 nan 8.290 nan 0.000 0.551 400 S N -0.052 115.716 115.700 0.114 0.000 2.575 400 S HA 0.614 5.084 4.470 -0.000 0.000 0.215 400 S C 1.212 175.950 174.600 0.230 0.000 0.966 400 S CA 1.356 59.648 58.200 0.153 0.000 0.911 400 S CB 0.078 63.384 63.200 0.176 0.000 0.780 400 S HN 2.235 nan 8.310 nan 0.000 0.514 401 A N 2.121 125.106 122.820 0.276 0.000 2.407 401 A HA 0.471 4.791 4.320 -0.000 0.000 0.248 401 A C 0.330 178.018 177.584 0.173 0.000 1.082 401 A CA -0.659 51.548 52.037 0.282 0.000 0.785 401 A CB 0.125 19.260 19.000 0.225 0.000 1.020 401 A HN 0.710 nan 8.150 nan 0.000 0.489 402 E N 1.345 121.652 120.200 0.179 0.000 2.214 402 E HA 0.547 4.897 4.350 -0.000 0.000 0.274 402 E C -0.962 175.741 176.600 0.173 0.000 0.977 402 E CA -0.994 55.488 56.400 0.135 0.000 0.827 402 E CB 1.141 30.907 29.700 0.109 0.000 1.130 402 E HN 0.578 nan 8.360 nan 0.000 0.394 403 K N 0.966 121.469 120.400 0.172 0.000 2.221 403 K HA 0.541 4.861 4.320 -0.000 0.000 0.258 403 K C -0.307 176.417 176.600 0.207 0.000 0.944 403 K CA -1.054 55.394 56.287 0.267 0.000 0.823 403 K CB 1.829 34.569 32.500 0.399 0.000 1.113 403 K HN 0.471 nan 8.250 nan 0.000 0.431 404 V N -1.267 118.774 119.914 0.211 0.000 2.881 404 V HA 0.521 4.641 4.120 -0.000 0.000 0.316 404 V C -0.477 175.724 176.094 0.178 0.000 1.070 404 V CA -1.087 61.313 62.300 0.167 0.000 0.976 404 V CB 1.620 33.531 31.823 0.146 0.000 1.038 404 V HN 0.887 nan 8.190 nan 0.000 0.446 405 K N 2.090 122.554 120.400 0.106 0.000 2.143 405 K HA 0.473 4.793 4.320 -0.000 0.000 0.272 405 K C 0.117 176.615 176.600 -0.170 0.000 1.001 405 K CA -0.706 55.594 56.287 0.021 0.000 0.915 405 K CB 1.096 33.603 32.500 0.012 0.000 1.047 405 K HN 0.825 nan 8.250 nan 0.000 0.458 406 R N 2.790 123.071 120.500 -0.365 0.000 2.585 406 R HA -0.063 4.277 4.340 -0.000 0.000 0.275 406 R C 0.010 175.888 176.300 -0.702 0.000 1.018 406 R CA 0.747 56.263 56.100 -0.974 0.000 1.072 406 R CB 0.068 29.962 30.300 -0.677 0.000 0.953 406 R HN 0.892 nan 8.270 nan 0.000 0.419 407 N N 0.153 118.295 118.700 -0.931 0.000 2.829 407 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 407 N C -0.807 174.743 175.510 0.066 0.000 1.090 407 N CA 1.284 54.202 53.050 -0.220 0.000 0.781 407 N CB -0.657 37.767 38.487 -0.105 0.000 1.124 407 N HN 0.688 nan 8.380 nan 0.000 0.559 408 S N -1.380 114.330 115.700 0.018 0.000 2.718 408 S HA 0.785 5.255 4.470 -0.000 0.000 0.300 408 S C 1.424 176.179 174.600 0.257 0.000 1.117 408 S CA -0.098 58.182 58.200 0.133 0.000 1.002 408 S CB 2.183 65.425 63.200 0.070 0.000 1.092 408 S HN 0.216 nan 8.310 nan 0.000 0.542 409 A N 0.839 123.794 122.820 0.224 0.000 1.908 409 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 409 A C 1.907 179.618 177.584 0.212 0.000 1.181 409 A CA 2.006 54.188 52.037 0.243 0.000 0.627 409 A CB -1.259 17.837 19.000 0.159 0.000 0.818 409 A HN 0.905 nan 8.150 nan 0.000 0.445 410 E N -1.712 118.578 120.200 0.150 0.000 2.150 410 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 410 E C 1.721 178.378 176.600 0.095 0.000 0.985 410 E CA 1.214 57.680 56.400 0.111 0.000 0.814 410 E CB -0.404 29.352 29.700 0.093 0.000 0.752 410 E HN 0.780 nan 8.360 nan 0.000 0.466 411 Y N -0.164 120.099 120.300 -0.063 0.000 2.114 411 Y HA -0.309 4.241 4.550 -0.000 0.000 0.284 411 Y C 1.612 177.385 175.900 -0.213 0.000 1.143 411 Y CA 1.669 59.660 58.100 -0.182 0.000 1.135 411 Y CB -0.422 37.821 38.460 -0.362 0.000 0.980 411 Y HN 0.063 nan 8.280 nan 0.000 0.499 412 Y N 0.478 120.766 120.300 -0.021 0.000 2.181 412 Y HA -0.261 4.289 4.550 0.000 0.000 0.288 412 Y C 2.786 178.673 175.900 -0.021 0.000 1.146 412 Y CA 1.863 59.811 58.100 -0.252 0.000 1.164 412 Y CB -0.984 37.343 38.460 -0.222 0.000 0.982 412 Y HN 0.217 nan 8.280 nan 0.000 0.515 413 Q N -0.223 119.686 119.800 0.181 0.000 2.014 413 Q HA -0.273 4.067 4.340 -0.000 0.000 0.207 413 Q C 2.593 178.623 176.000 0.050 0.000 0.993 413 Q CA 1.847 57.734 55.803 0.140 0.000 0.850 413 Q CB -0.458 28.340 28.738 0.100 0.000 0.916 413 Q HN 0.518 nan 8.270 nan 0.000 0.417 414 A N -0.090 122.693 122.820 -0.061 0.000 1.903 414 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 414 A C 1.829 179.239 177.584 -0.291 0.000 1.191 414 A CA 1.866 53.783 52.037 -0.199 0.000 0.638 414 A CB -1.148 17.665 19.000 -0.312 0.000 0.823 414 A HN 0.517 nan 8.150 nan 0.000 0.451 415 Y N -0.353 119.772 120.300 -0.292 0.000 2.293 415 Y HA -0.107 4.443 4.550 -0.000 0.000 0.291 415 Y C 3.160 179.143 175.900 0.138 0.000 1.137 415 Y CA 1.387 59.316 58.100 -0.285 0.000 1.202 415 Y CB -0.332 37.705 38.460 -0.704 0.000 0.990 415 Y HN 0.378 nan 8.280 nan 0.000 0.537 416 S N -0.155 115.743 115.700 0.331 0.000 2.368 416 S HA -0.175 4.295 4.470 -0.000 0.000 0.224 416 S C 1.800 176.505 174.600 0.175 0.000 1.029 416 S CA 1.459 59.856 58.200 0.330 0.000 0.988 416 S CB -0.164 63.237 63.200 0.334 0.000 0.838 416 S HN 0.537 nan 8.310 nan 0.000 0.462 417 E N 0.612 120.875 120.200 0.105 0.000 2.299 417 E HA 0.200 4.550 4.350 -0.000 0.000 0.193 417 E C 0.652 177.268 176.600 0.026 0.000 0.998 417 E CA 0.275 56.704 56.400 0.048 0.000 0.851 417 E CB 0.068 29.782 29.700 0.023 0.000 0.795 417 E HN 0.560 nan 8.360 nan 0.000 0.492 418 A N 1.189 124.035 122.820 0.044 0.000 2.388 418 A HA 0.126 4.446 4.320 -0.000 0.000 0.257 418 A C 1.235 178.822 177.584 0.006 0.000 1.095 418 A CA 0.056 52.108 52.037 0.025 0.000 0.791 418 A CB 0.573 19.588 19.000 0.025 0.000 1.029 418 A HN 0.183 nan 8.150 nan 0.000 0.489 419 S N 1.188 116.867 115.700 -0.036 0.000 2.478 419 S HA 0.096 4.566 4.470 -0.000 0.000 0.222 419 S C 0.326 174.731 174.600 -0.326 0.000 1.008 419 S CA 0.720 58.843 58.200 -0.127 0.000 0.928 419 S CB -0.268 62.914 63.200 -0.029 0.000 0.781 419 S HN 0.783 nan 8.310 nan 0.000 0.518 420 H N -0.420 118.584 119.070 -0.111 0.000 2.782 420 H HA 0.472 5.028 4.556 -0.000 0.000 0.347 420 H C -1.555 173.783 175.328 0.016 0.000 1.038 420 H CA -0.688 55.299 56.048 -0.101 0.000 1.255 420 H CB 0.604 30.295 29.762 -0.120 0.000 1.623 420 H HN 0.233 nan 8.280 nan 0.000 0.525 421 W N 3.523 124.720 121.300 -0.171 0.000 2.361 421 W HA 0.511 5.171 4.660 -0.000 0.000 0.309 421 W C -0.631 175.735 176.519 -0.254 0.000 1.122 421 W CA -0.764 56.397 57.345 -0.306 0.000 1.208 421 W CB 0.739 29.918 29.460 -0.468 0.000 1.246 421 W HN 0.219 nan 8.180 nan 0.000 0.490 422 V N 4.233 123.999 119.914 -0.247 0.000 2.378 422 V HA 0.638 4.758 4.120 -0.000 0.000 0.288 422 V C -0.025 175.927 176.094 -0.237 0.000 1.016 422 V CA -0.560 61.562 62.300 -0.297 0.000 0.840 422 V CB 1.133 32.499 31.823 -0.761 0.000 0.994 422 V HN 0.575 nan 8.190 nan 0.000 0.431 423 S N 3.097 118.769 115.700 -0.046 0.000 2.643 423 S HA 0.463 4.933 4.470 -0.000 0.000 0.270 423 S C -0.426 174.141 174.600 -0.056 0.000 1.166 423 S CA -0.500 57.662 58.200 -0.064 0.000 0.815 423 S CB 1.980 65.142 63.200 -0.064 0.000 1.139 423 S HN 0.678 nan 8.310 nan 0.000 0.472 424 N N 0.289 118.907 118.700 -0.137 0.000 2.238 424 N HA 0.534 5.274 4.740 -0.000 0.000 0.235 424 N C -0.236 175.176 175.510 -0.163 0.000 1.209 424 N CA 0.206 53.144 53.050 -0.186 0.000 0.879 424 N CB 0.890 39.164 38.487 -0.356 0.000 1.136 424 N HN 1.040 nan 8.380 nan 0.000 0.517 425 A N 0.150 122.947 122.820 -0.038 0.000 2.599 425 A HA 0.624 4.944 4.320 -0.000 0.000 0.290 425 A C -0.951 176.789 177.584 0.261 0.000 1.101 425 A CA -0.912 51.180 52.037 0.092 0.000 0.674 425 A CB 1.064 20.090 19.000 0.044 0.000 1.277 425 A HN 0.130 nan 8.150 nan 0.000 0.419 426 R N 0.678 121.400 120.500 0.370 0.000 2.570 426 R HA 0.365 4.705 4.340 -0.000 0.000 0.277 426 R C 0.298 176.712 176.300 0.189 0.000 1.039 426 R CA 0.947 57.245 56.100 0.330 0.000 1.065 426 R CB 0.246 30.618 30.300 0.121 0.000 0.964 426 R HN 0.801 nan 8.270 nan 0.000 0.428 427 T N 0.968 115.659 114.554 0.228 0.000 2.895 427 T HA 0.442 4.792 4.350 -0.000 0.000 0.283 427 T C -2.371 172.257 174.700 -0.120 0.000 1.014 427 T CA -2.496 59.593 62.100 -0.019 0.000 1.037 427 T CB 1.724 70.472 68.868 -0.200 0.000 1.006 427 T HN 0.226 nan 8.240 nan 0.000 0.468 428 P HA 0.108 nan 4.420 nan 0.000 0.266 428 P C 0.837 177.866 177.300 -0.453 0.000 1.193 428 P CA -0.191 62.605 63.100 -0.507 0.000 0.770 428 P CB 0.401 31.462 31.700 -1.065 0.000 0.836 429 L N 1.659 122.694 121.223 -0.312 0.000 2.291 429 L HA -0.141 4.199 4.340 -0.000 0.000 0.214 429 L C 1.989 178.821 176.870 -0.064 0.000 1.120 429 L CA 1.051 55.812 54.840 -0.131 0.000 0.799 429 L CB -0.769 41.259 42.059 -0.053 0.000 0.925 429 L HN 0.509 nan 8.230 nan 0.000 0.446 430 Y N -1.102 119.238 120.300 0.067 0.000 2.574 430 Y HA 0.090 4.640 4.550 -0.000 0.000 0.294 430 Y C 0.975 176.988 175.900 0.189 0.000 1.142 430 Y CA -0.429 57.739 58.100 0.115 0.000 1.314 430 Y CB -1.092 37.436 38.460 0.113 0.000 0.991 430 Y HN -0.041 nan 8.280 nan 0.000 0.555 431 L N 2.403 123.602 121.223 -0.039 0.000 2.397 431 L HA 0.141 4.481 4.340 -0.000 0.000 0.271 431 L C -0.266 176.785 176.870 0.301 0.000 1.148 431 L CA -0.107 54.779 54.840 0.077 0.000 0.825 431 L CB 0.378 42.175 42.059 -0.437 0.000 1.117 431 L HN 0.224 nan 8.230 nan 0.000 0.456 432 N N 3.335 122.329 118.700 0.489 0.000 2.527 432 N HA 0.126 4.866 4.740 -0.000 0.000 0.236 432 N C -0.511 175.208 175.510 0.348 0.000 0.999 432 N CA -0.232 53.026 53.050 0.347 0.000 0.935 432 N CB 1.392 40.000 38.487 0.202 0.000 1.132 432 N HN 0.381 nan 8.380 nan 0.000 0.511 433 K N 3.037 123.551 120.400 0.190 0.000 2.250 433 K HA 0.132 4.452 4.320 -0.000 0.000 0.285 433 K C -0.187 176.304 176.600 -0.183 0.000 1.097 433 K CA -0.195 55.954 56.287 -0.230 0.000 0.913 433 K CB 0.414 32.695 32.500 -0.364 0.000 1.179 433 K HN 0.373 nan 8.250 nan 0.000 0.462 434 K N 2.077 122.368 120.400 -0.182 0.000 2.090 434 K HA 0.061 4.381 4.320 -0.000 0.000 0.250 434 K C 0.841 177.334 176.600 -0.177 0.000 1.004 434 K CA -0.619 55.588 56.287 -0.134 0.000 0.919 434 K CB 0.741 33.188 32.500 -0.089 0.000 1.045 434 K HN 0.301 nan 8.250 nan 0.000 0.471 435 E N 1.048 121.167 120.200 -0.134 0.000 2.171 435 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 435 E C 1.484 177.991 176.600 -0.154 0.000 0.997 435 E CA 1.438 57.758 56.400 -0.134 0.000 0.810 435 E CB -0.140 29.500 29.700 -0.100 0.000 0.738 435 E HN 0.500 nan 8.360 nan 0.000 0.467 436 N N -0.132 118.480 118.700 -0.147 0.000 2.223 436 N HA -0.098 4.642 4.740 -0.000 0.000 0.185 436 N C -0.252 175.131 175.510 -0.213 0.000 1.016 436 N CA 0.783 53.745 53.050 -0.147 0.000 0.863 436 N CB 0.225 38.643 38.487 -0.114 0.000 0.983 436 N HN 0.241 nan 8.380 nan 0.000 0.429 437 Q N -1.087 118.539 119.800 -0.289 0.000 2.257 437 Q HA 0.421 4.761 4.340 -0.000 0.000 0.262 437 Q C -0.922 174.777 176.000 -0.503 0.000 0.997 437 Q CA -0.523 55.020 55.803 -0.432 0.000 0.873 437 Q CB 1.851 30.269 28.738 -0.533 0.000 1.312 437 Q HN -0.046 nan 8.270 nan 0.000 0.450 438 T N 1.774 115.953 114.554 -0.626 0.000 2.770 438 T HA 0.207 4.557 4.350 -0.000 0.000 0.283 438 T C -1.441 173.092 174.700 -0.279 0.000 0.988 438 T CA -0.417 61.404 62.100 -0.465 0.000 0.957 438 T CB 0.253 68.817 68.868 -0.508 0.000 0.930 438 T HN 0.317 nan 8.240 nan 0.000 0.443 439 Y N 4.973 125.087 120.300 -0.309 0.000 2.434 439 Y HA 0.501 5.051 4.550 -0.000 0.000 0.341 439 Y C -0.639 175.269 175.900 0.015 0.000 0.965 439 Y CA -2.209 55.813 58.100 -0.130 0.000 1.205 439 Y CB -0.035 38.356 38.460 -0.115 0.000 1.121 439 Y HN 0.556 nan 8.280 nan 0.000 0.507 440 I N 6.295 127.128 120.570 0.439 0.000 2.304 440 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 440 I C -0.378 175.801 176.117 0.104 0.000 1.018 440 I CA -0.697 60.755 61.300 0.253 0.000 1.260 440 I CB 1.246 39.382 38.000 0.227 0.000 1.390 440 I HN 0.452 nan 8.210 nan 0.000 0.475 441 Q N 4.496 124.175 119.800 -0.203 0.000 2.325 441 Q HA 0.249 4.589 4.340 -0.000 0.000 0.262 441 Q C 0.603 176.450 176.000 -0.256 0.000 0.968 441 Q CA -0.428 55.063 55.803 -0.521 0.000 0.877 441 Q CB 1.538 29.331 28.738 -1.575 0.000 1.253 441 Q HN 0.760 nan 8.270 nan 0.000 0.448 442 T N 1.087 115.581 114.554 -0.102 0.000 3.037 442 T HA 0.067 4.417 4.350 -0.000 0.000 0.251 442 T C 0.698 175.539 174.700 0.235 0.000 1.079 442 T CA -0.122 62.035 62.100 0.096 0.000 1.067 442 T CB -0.369 68.575 68.868 0.126 0.000 0.948 442 T HN 0.677 nan 8.240 nan 0.000 0.496 443 W N 2.931 124.107 121.300 -0.208 0.000 2.637 443 W HA -0.300 4.360 4.660 -0.000 0.000 0.195 443 W C -0.322 176.151 176.519 -0.076 0.000 0.648 443 W CA 1.494 58.716 57.345 -0.205 0.000 0.635 443 W CB -0.739 28.591 29.460 -0.216 0.000 1.261 443 W HN 0.647 nan 8.180 nan 0.000 0.367 444 H N 0.841 119.646 119.070 -0.442 0.000 2.901 444 H HA 0.521 5.077 4.556 -0.000 0.000 0.227 444 H C 0.249 175.475 175.328 -0.169 0.000 1.390 444 H CA 0.108 55.924 56.048 -0.386 0.000 1.120 444 H CB -0.083 29.507 29.762 -0.286 0.000 2.131 444 H HN 0.993 nan 8.280 nan 0.000 0.549 445 G N 0.602 109.446 108.800 0.075 0.000 2.379 445 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.609 445 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.609 445 G C -0.832 174.465 174.900 0.662 0.000 1.484 445 G CA -0.916 44.421 45.100 0.395 0.000 0.921 445 G HN 0.179 nan 8.290 nan 0.000 0.658 446 T N 3.739 118.627 114.554 0.557 0.000 2.867 446 T HA 0.416 4.766 4.350 -0.000 0.000 0.297 446 T C -1.999 172.875 174.700 0.289 0.000 0.989 446 T CA 0.287 62.520 62.100 0.221 0.000 1.159 446 T CB 0.803 69.444 68.868 -0.378 0.000 0.928 446 T HN 0.399 nan 8.240 nan 0.000 0.538 447 P HA 0.249 nan 4.420 nan 0.000 0.279 447 P C 0.298 177.890 177.300 0.487 0.000 1.239 447 P CA -0.509 62.833 63.100 0.402 0.000 0.789 447 P CB 0.885 32.766 31.700 0.301 0.000 0.933 448 L N 2.680 124.193 121.223 0.482 0.000 2.526 448 L HA 0.349 4.689 4.340 -0.000 0.000 0.210 448 L C 0.231 177.154 176.870 0.089 0.000 1.048 448 L CA 1.143 56.168 54.840 0.309 0.000 0.852 448 L CB 0.038 42.150 42.059 0.089 0.000 1.128 448 L HN 0.072 nan 8.230 nan 0.000 0.482 449 K N 1.239 121.735 120.400 0.159 0.000 2.143 449 K HA 0.368 4.688 4.320 -0.000 0.000 0.272 449 K C -0.503 176.166 176.600 0.116 0.000 1.001 449 K CA -0.546 55.842 56.287 0.169 0.000 0.915 449 K CB 0.968 33.621 32.500 0.255 0.000 1.047 449 K HN 0.069 nan 8.250 nan 0.000 0.458 450 R N 2.258 122.680 120.500 -0.131 0.000 2.570 450 R HA 0.094 4.434 4.340 -0.000 0.000 0.277 450 R C -0.353 175.979 176.300 0.052 0.000 1.039 450 R CA -0.224 55.744 56.100 -0.221 0.000 1.065 450 R CB -0.114 30.002 30.300 -0.307 0.000 0.964 450 R HN 0.293 nan 8.270 nan 0.000 0.428 451 L N -0.122 121.156 121.223 0.092 0.000 2.376 451 L HA 0.821 5.161 4.340 -0.000 0.000 0.258 451 L C 0.510 177.300 176.870 -0.132 0.000 1.013 451 L CA -1.205 53.683 54.840 0.080 0.000 0.822 451 L CB 0.416 42.608 42.059 0.223 0.000 1.388 451 L HN 0.785 nan 8.230 nan 0.000 0.413 452 A N 1.167 123.910 122.820 -0.127 0.000 5.277 452 A HA -0.365 3.955 4.320 -0.000 0.000 0.304 452 A C 1.552 178.959 177.584 -0.294 0.000 1.976 452 A CA 1.523 53.290 52.037 -0.451 0.000 0.715 452 A CB -2.123 16.286 19.000 -0.984 0.000 1.275 452 A HN 1.118 nan 8.150 nan 0.000 0.367 453 N N 0.321 118.630 118.700 -0.652 0.000 2.258 453 N HA -0.117 4.623 4.740 -0.000 0.000 0.187 453 N C 0.937 176.304 175.510 -0.238 0.000 1.012 453 N CA 2.104 54.841 53.050 -0.522 0.000 0.870 453 N CB -0.493 37.396 38.487 -0.997 0.000 0.977 453 N HN 0.554 nan 8.380 nan 0.000 0.434 454 D N -0.676 119.590 120.400 -0.223 0.000 2.348 454 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 454 D C 0.406 176.659 176.300 -0.078 0.000 0.998 454 D CA 0.127 54.054 54.000 -0.121 0.000 0.873 454 D CB 0.037 40.804 40.800 -0.055 0.000 0.925 454 D HN 0.334 nan 8.370 nan 0.000 0.524 455 M N 0.375 119.945 119.600 -0.050 0.000 2.245 455 M HA 0.033 4.513 4.480 -0.000 0.000 0.344 455 M C 1.402 177.688 176.300 -0.023 0.000 1.170 455 M CA 0.154 55.437 55.300 -0.028 0.000 1.135 455 M CB 1.234 33.837 32.600 0.005 0.000 1.574 455 M HN -0.336 nan 8.290 nan 0.000 0.452 456 K N 1.939 122.317 120.400 -0.036 0.000 2.141 456 K HA 0.190 4.510 4.320 -0.000 0.000 0.202 456 K C -0.168 176.421 176.600 -0.019 0.000 1.045 456 K CA 0.603 56.873 56.287 -0.028 0.000 0.971 456 K CB 0.486 32.960 32.500 -0.042 0.000 0.795 456 K HN 0.523 nan 8.250 nan 0.000 0.459 457 V N 0.074 119.969 119.914 -0.033 0.000 2.962 457 V HA 0.574 4.694 4.120 -0.000 0.000 0.313 457 V C -1.615 174.446 176.094 -0.054 0.000 1.099 457 V CA -0.840 61.441 62.300 -0.032 0.000 0.971 457 V CB 2.288 34.090 31.823 -0.036 0.000 1.028 457 V HN -0.197 nan 8.190 nan 0.000 0.430 458 V N 7.075 126.950 119.914 -0.064 0.000 2.465 458 V HA 0.356 4.476 4.120 -0.000 0.000 0.263 458 V C 0.597 176.641 176.094 -0.083 0.000 0.981 458 V CA -0.447 61.781 62.300 -0.120 0.000 0.838 458 V CB 1.103 32.767 31.823 -0.266 0.000 1.068 458 V HN 0.953 nan 8.190 nan 0.000 0.458 459 R N 1.861 122.326 120.500 -0.057 0.000 2.849 459 R HA 0.249 4.589 4.340 -0.000 0.000 0.238 459 R C -0.083 176.202 176.300 -0.026 0.000 1.403 459 R CA -0.311 55.770 56.100 -0.032 0.000 1.303 459 R CB -0.156 30.129 30.300 -0.026 0.000 1.191 459 R HN 0.389 nan 8.270 nan 0.000 0.533 460 M N 3.233 122.809 119.600 -0.041 0.000 2.156 460 M HA 0.227 4.707 4.480 -0.000 0.000 0.345 460 M C -1.987 174.320 176.300 0.012 0.000 1.398 460 M CA -3.376 51.912 55.300 -0.020 0.000 1.148 460 M CB 0.710 33.283 32.600 -0.045 0.000 1.663 460 M HN 0.079 nan 8.290 nan 0.000 0.464 461 P HA -0.014 nan 4.420 nan 0.000 0.266 461 P C 0.970 178.294 177.300 0.040 0.000 1.162 461 P CA 1.123 64.239 63.100 0.026 0.000 0.758 461 P CB 0.313 32.028 31.700 0.024 0.000 0.774 462 G N 0.703 109.527 108.800 0.040 0.000 2.234 462 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 462 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 462 G C 0.322 175.260 174.900 0.062 0.000 0.987 462 G CA 0.622 45.751 45.100 0.048 0.000 0.625 462 G HN 0.923 nan 8.290 nan 0.000 0.532 463 T N -0.245 114.352 114.554 0.071 0.000 2.883 463 T HA 0.696 5.046 4.350 -0.000 0.000 0.296 463 T C -0.008 174.743 174.700 0.085 0.000 1.117 463 T CA 0.863 63.021 62.100 0.096 0.000 1.006 463 T CB 1.721 70.681 68.868 0.154 0.000 1.191 463 T HN 1.073 nan 8.240 nan 0.000 0.508 464 T N -0.056 114.560 114.554 0.104 0.000 2.888 464 T HA 0.402 4.752 4.350 -0.000 0.000 0.284 464 T C 1.366 176.146 174.700 0.133 0.000 1.017 464 T CA -0.430 61.724 62.100 0.090 0.000 1.022 464 T CB 1.143 70.055 68.868 0.074 0.000 1.013 464 T HN 0.489 nan 8.240 nan 0.000 0.465 465 T N 3.066 117.681 114.554 0.102 0.000 2.737 465 T HA -0.037 4.313 4.350 -0.000 0.000 0.269 465 T C -0.953 173.871 174.700 0.207 0.000 1.040 465 T CA 1.774 63.958 62.100 0.139 0.000 1.142 465 T CB -1.207 67.708 68.868 0.078 0.000 0.861 465 T HN 0.585 nan 8.240 nan 0.000 0.456 466 P HA 0.037 nan 4.420 nan 0.000 0.217 466 P C 1.349 178.733 177.300 0.140 0.000 1.151 466 P CA 0.998 64.180 63.100 0.136 0.000 0.828 466 P CB 0.024 31.776 31.700 0.087 0.000 0.788 467 K N -1.546 118.937 120.400 0.138 0.000 2.288 467 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 467 K C 2.057 178.754 176.600 0.161 0.000 1.048 467 K CA 0.737 57.093 56.287 0.116 0.000 0.956 467 K CB -0.420 32.139 32.500 0.098 0.000 0.746 467 K HN 0.056 nan 8.250 nan 0.000 0.461 468 Y N 0.836 121.205 120.300 0.115 0.000 2.231 468 Y HA -0.021 4.529 4.550 -0.000 0.000 0.294 468 Y C 1.525 177.575 175.900 0.250 0.000 1.120 468 Y CA 1.315 59.516 58.100 0.169 0.000 1.141 468 Y CB 0.227 38.793 38.460 0.176 0.000 1.022 468 Y HN -0.121 nan 8.280 nan 0.000 0.523 469 K N 0.364 120.980 120.400 0.359 0.000 2.057 469 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 469 K C 2.259 178.914 176.600 0.093 0.000 1.049 469 K CA 1.608 58.106 56.287 0.352 0.000 0.931 469 K CB -0.267 32.499 32.500 0.443 0.000 0.714 469 K HN 0.306 nan 8.250 nan 0.000 0.440 470 R N 1.434 121.944 120.500 0.016 0.000 2.083 470 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 470 R C 1.810 178.010 176.300 -0.167 0.000 1.137 470 R CA 1.900 57.928 56.100 -0.120 0.000 0.951 470 R CB -0.157 30.108 30.300 -0.059 0.000 0.851 470 R HN 0.125 nan 8.270 nan 0.000 0.434 471 N N -0.229 118.410 118.700 -0.101 0.000 2.188 471 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 471 N C 1.432 176.844 175.510 -0.163 0.000 1.018 471 N CA 1.042 54.014 53.050 -0.130 0.000 0.858 471 N CB -0.359 38.064 38.487 -0.106 0.000 0.989 471 N HN 0.185 nan 8.380 nan 0.000 0.426 472 F N 2.024 121.809 119.950 -0.276 0.000 2.186 472 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 472 F C 2.136 177.783 175.800 -0.255 0.000 1.090 472 F CA 0.799 58.685 58.000 -0.190 0.000 1.307 472 F CB -0.375 38.601 39.000 -0.040 0.000 1.019 472 F HN 0.018 nan 8.300 nan 0.000 0.489 473 N N 0.554 119.042 118.700 -0.353 0.000 2.188 473 N HA -0.150 4.590 4.740 -0.000 0.000 0.184 473 N C 1.988 177.186 175.510 -0.520 0.000 1.018 473 N CA 1.233 53.697 53.050 -0.976 0.000 0.858 473 N CB -0.199 37.317 38.487 -1.618 0.000 0.989 473 N HN 0.224 nan 8.380 nan 0.000 0.426 474 R N -0.001 120.281 120.500 -0.363 0.000 2.091 474 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 474 R C 1.916 178.059 176.300 -0.261 0.000 1.136 474 R CA 1.624 57.565 56.100 -0.264 0.000 0.959 474 R CB -0.215 29.975 30.300 -0.184 0.000 0.856 474 R HN 0.312 nan 8.270 nan 0.000 0.437 475 E N 0.168 120.194 120.200 -0.290 0.000 2.047 475 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 475 E C 1.830 177.997 176.600 -0.722 0.000 0.987 475 E CA 2.178 58.379 56.400 -0.332 0.000 0.799 475 E CB -0.252 29.266 29.700 -0.303 0.000 0.752 475 E HN 0.333 nan 8.360 nan 0.000 0.449 476 T N -1.574 112.438 114.554 -0.903 0.000 2.915 476 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 476 T C 2.019 176.266 174.700 -0.754 0.000 1.071 476 T CA 1.484 62.695 62.100 -1.481 0.000 1.132 476 T CB -0.834 67.414 68.868 -1.034 0.000 0.878 476 T HN 0.207 nan 8.240 nan 0.000 0.479 477 S N 1.663 117.096 115.700 -0.446 0.000 2.469 477 S HA -0.076 4.394 4.470 -0.000 0.000 0.238 477 S C 2.044 176.516 174.600 -0.213 0.000 0.998 477 S CA 0.393 58.431 58.200 -0.269 0.000 0.957 477 S CB -0.544 62.518 63.200 -0.231 0.000 0.764 477 S HN 0.695 nan 8.310 nan 0.000 0.514 478 R N -0.913 119.445 120.500 -0.238 0.000 2.280 478 R HA 0.151 4.491 4.340 -0.000 0.000 0.195 478 R C -0.400 175.879 176.300 -0.034 0.000 0.935 478 R CA -0.162 55.889 56.100 -0.082 0.000 1.033 478 R CB 0.029 30.370 30.300 0.070 0.000 0.964 478 R HN 0.412 nan 8.270 nan 0.000 0.489 479 W N 2.576 123.662 121.300 -0.357 0.000 2.529 479 W HA 0.063 4.723 4.660 -0.000 0.000 0.319 479 W C 0.586 176.926 176.519 -0.299 0.000 1.362 479 W CA -1.083 55.968 57.345 -0.491 0.000 1.348 479 W CB -0.016 29.164 29.460 -0.466 0.000 1.403 479 W HN 0.049 nan 8.180 nan 0.000 0.519 480 D N 1.532 121.882 120.400 -0.085 0.000 2.183 480 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 480 D C -0.158 175.906 176.300 -0.394 0.000 0.962 480 D CA 1.493 55.328 54.000 -0.275 0.000 0.849 480 D CB 0.260 40.836 40.800 -0.373 0.000 0.978 480 D HN 0.167 nan 8.370 nan 0.000 0.488 481 Y N -0.292 120.020 120.300 0.021 0.000 2.462 481 Y HA 0.477 5.027 4.550 -0.000 0.000 0.346 481 Y C -0.488 175.393 175.900 -0.033 0.000 0.976 481 Y CA -1.230 56.885 58.100 0.024 0.000 1.044 481 Y CB 1.921 40.409 38.460 0.048 0.000 1.230 481 Y HN -0.265 nan 8.280 nan 0.000 0.455 482 L N 4.274 125.602 121.223 0.175 0.000 2.409 482 L HA 0.629 4.969 4.340 -0.000 0.000 0.272 482 L C -1.204 175.719 176.870 0.088 0.000 0.980 482 L CA -0.713 54.150 54.840 0.039 0.000 0.826 482 L CB 1.156 43.265 42.059 0.083 0.000 1.268 482 L HN 0.566 nan 8.230 nan 0.000 0.407 483 I N 3.084 123.694 120.570 0.067 0.000 2.519 483 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 483 I C 0.240 176.435 176.117 0.130 0.000 1.047 483 I CA -0.110 61.238 61.300 0.079 0.000 1.381 483 I CB 1.567 39.626 38.000 0.098 0.000 1.417 483 I HN 0.681 nan 8.210 nan 0.000 0.540 484 S N 6.351 122.065 115.700 0.023 0.000 2.521 484 S HA 0.504 4.974 4.470 -0.000 0.000 0.295 484 S C -2.088 172.379 174.600 -0.221 0.000 1.098 484 S CA -1.492 56.717 58.200 0.014 0.000 0.999 484 S CB 1.856 65.082 63.200 0.042 0.000 1.034 484 S HN 0.297 nan 8.310 nan 0.000 0.483 485 P HA 0.181 nan 4.420 nan 0.000 0.226 485 P C -0.758 176.423 177.300 -0.198 0.000 1.161 485 P CA 0.575 63.472 63.100 -0.338 0.000 0.804 485 P CB 0.010 31.538 31.700 -0.287 0.000 0.829 486 N N -4.053 114.541 118.700 -0.177 0.000 3.185 486 N HA 0.248 4.988 4.740 -0.000 0.000 0.238 486 N C 0.193 175.605 175.510 -0.164 0.000 1.451 486 N CA -0.867 52.086 53.050 -0.162 0.000 0.888 486 N CB 0.337 38.741 38.487 -0.137 0.000 1.413 486 N HN -0.454 nan 8.380 nan 0.000 0.511 487 R N -0.214 120.193 120.500 -0.156 0.000 2.096 487 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 487 R C 1.605 177.810 176.300 -0.159 0.000 1.127 487 R CA 1.608 57.618 56.100 -0.149 0.000 0.968 487 R CB -1.014 29.206 30.300 -0.134 0.000 0.861 487 R HN 0.734 nan 8.270 nan 0.000 0.440 488 Y N 0.017 120.150 120.300 -0.279 0.000 2.165 488 Y HA -0.212 4.338 4.550 -0.000 0.000 0.286 488 Y C 2.112 177.757 175.900 -0.426 0.000 1.155 488 Y CA 2.221 60.150 58.100 -0.285 0.000 1.164 488 Y CB -0.438 37.905 38.460 -0.194 0.000 0.978 488 Y HN 0.067 nan 8.280 nan 0.000 0.513 489 S N -0.370 115.077 115.700 -0.421 0.000 2.355 489 S HA -0.176 4.294 4.470 -0.000 0.000 0.222 489 S C 1.881 175.829 174.600 -1.087 0.000 1.031 489 S CA 1.658 59.303 58.200 -0.925 0.000 0.993 489 S CB -0.602 62.178 63.200 -0.699 0.000 0.859 489 S HN 0.630 nan 8.310 nan 0.000 0.453 490 T N 1.645 115.871 114.554 -0.546 0.000 2.665 490 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 490 T C 1.799 176.319 174.700 -0.300 0.000 1.035 490 T CA 1.661 63.583 62.100 -0.296 0.000 1.151 490 T CB -0.378 68.399 68.868 -0.152 0.000 0.862 490 T HN 0.322 nan 8.240 nan 0.000 0.438 491 E N 0.451 120.443 120.200 -0.347 0.000 2.106 491 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 491 E C 2.044 178.414 176.600 -0.383 0.000 0.984 491 E CA 0.694 56.917 56.400 -0.296 0.000 0.806 491 E CB -0.327 29.217 29.700 -0.261 0.000 0.750 491 E HN 0.508 nan 8.360 nan 0.000 0.458 492 I N -0.205 119.989 120.570 -0.627 0.000 2.315 492 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 492 I C 1.498 177.321 176.117 -0.490 0.000 1.117 492 I CA 0.600 61.450 61.300 -0.748 0.000 1.404 492 I CB -0.160 37.098 38.000 -1.237 0.000 1.071 492 I HN 0.115 nan 8.210 nan 0.000 0.419 493 F N 0.885 120.573 119.950 -0.436 0.000 2.206 493 F HA -0.118 4.409 4.527 0.000 0.000 0.298 493 F C 2.641 178.307 175.800 -0.224 0.000 1.090 493 F CA 1.067 58.862 58.000 -0.342 0.000 1.323 493 F CB -1.133 37.821 39.000 -0.076 0.000 1.028 493 F HN 0.014 nan 8.300 nan 0.000 0.492 494 R N -0.074 120.427 120.500 0.002 0.000 2.159 494 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 494 R C 2.318 178.557 176.300 -0.101 0.000 1.131 494 R CA 1.722 57.808 56.100 -0.024 0.000 0.982 494 R CB -0.280 29.992 30.300 -0.046 0.000 0.868 494 R HN 0.233 nan 8.270 nan 0.000 0.453 495 S N -1.153 114.427 115.700 -0.200 0.000 2.452 495 S HA 0.170 4.640 4.470 -0.000 0.000 0.225 495 S C 1.882 176.196 174.600 -0.477 0.000 1.057 495 S CA 0.300 58.334 58.200 -0.277 0.000 0.949 495 S CB -0.007 63.049 63.200 -0.239 0.000 0.836 495 S HN 0.451 nan 8.310 nan 0.000 0.518 496 A N -0.118 122.386 122.820 -0.528 0.000 2.066 496 A HA 0.324 4.644 4.320 -0.000 0.000 0.218 496 A C 1.400 178.417 177.584 -0.945 0.000 1.157 496 A CA 0.680 52.266 52.037 -0.751 0.000 0.670 496 A CB -0.586 17.963 19.000 -0.751 0.000 0.804 496 A HN 0.674 nan 8.150 nan 0.000 0.453 497 F N -2.693 116.926 119.950 -0.551 0.000 2.688 497 F HA 0.158 4.685 4.527 -0.000 0.000 0.310 497 F C -0.255 175.524 175.800 -0.036 0.000 1.098 497 F CA -0.745 57.017 58.000 -0.397 0.000 1.228 497 F CB 0.389 39.227 39.000 -0.270 0.000 1.042 497 F HN 0.290 nan 8.300 nan 0.000 0.557 498 W N 1.427 122.726 121.300 -0.003 0.000 6.199 498 W HA -0.226 4.434 4.660 0.000 0.000 0.416 498 W C -0.587 175.916 176.519 -0.028 0.000 1.636 498 W CA 0.093 57.417 57.345 -0.035 0.000 1.040 498 W CB -1.969 27.451 29.460 -0.067 0.000 2.854 498 W HN -0.018 nan 8.180 nan 0.000 1.467 499 M N -0.006 119.688 119.600 0.155 0.000 2.578 499 M HA 0.318 4.798 4.480 -0.000 0.000 0.321 499 M C 0.633 176.986 176.300 0.087 0.000 1.182 499 M CA -0.386 54.991 55.300 0.129 0.000 0.965 499 M CB 1.349 34.054 32.600 0.176 0.000 1.694 499 M HN -0.155 nan 8.290 nan 0.000 0.461 500 D N 1.209 121.650 120.400 0.069 0.000 2.264 500 D HA 0.090 4.730 4.640 -0.000 0.000 0.249 500 D C 0.670 177.005 176.300 0.058 0.000 1.070 500 D CA -0.091 53.938 54.000 0.048 0.000 0.912 500 D CB 1.535 42.354 40.800 0.031 0.000 1.193 500 D HN 0.676 nan 8.370 nan 0.000 0.427 501 E N 1.249 121.473 120.200 0.041 0.000 2.204 501 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 501 E C 0.886 177.518 176.600 0.053 0.000 0.990 501 E CA 1.000 57.424 56.400 0.041 0.000 0.821 501 E CB 0.232 29.940 29.700 0.014 0.000 0.750 501 E HN 0.407 nan 8.360 nan 0.000 0.477 502 E N -0.079 120.150 120.200 0.048 0.000 2.333 502 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 502 E C 1.732 178.385 176.600 0.088 0.000 1.007 502 E CA 0.622 57.055 56.400 0.056 0.000 0.845 502 E CB -0.028 29.693 29.700 0.036 0.000 0.766 502 E HN 0.221 nan 8.360 nan 0.000 0.507 503 R N 0.044 120.601 120.500 0.095 0.000 2.365 503 R HA 0.251 4.591 4.340 -0.000 0.000 0.223 503 R C 0.464 176.883 176.300 0.198 0.000 0.899 503 R CA -0.183 55.996 56.100 0.132 0.000 1.059 503 R CB 0.618 30.960 30.300 0.071 0.000 1.086 503 R HN 0.021 nan 8.270 nan 0.000 0.522 504 I N 2.011 122.672 120.570 0.152 0.000 2.395 504 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 504 I C -0.307 175.867 176.117 0.095 0.000 1.023 504 I CA -0.229 61.156 61.300 0.141 0.000 1.350 504 I CB 1.194 39.270 38.000 0.128 0.000 1.409 504 I HN -0.096 nan 8.210 nan 0.000 0.507 505 L N 7.027 128.289 121.223 0.063 0.000 2.283 505 L HA 0.351 4.691 4.340 -0.000 0.000 0.281 505 L C 0.266 177.068 176.870 -0.113 0.000 1.033 505 L CA -0.368 54.442 54.840 -0.051 0.000 0.848 505 L CB 0.414 42.425 42.059 -0.080 0.000 1.226 505 L HN 0.573 nan 8.230 nan 0.000 0.429 506 E N 4.636 124.757 120.200 -0.132 0.000 1.791 506 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 506 E C 0.687 177.154 176.600 -0.222 0.000 1.213 506 E CA 0.057 56.366 56.400 -0.152 0.000 0.991 506 E CB 0.466 30.089 29.700 -0.129 0.000 1.068 506 E HN 0.683 nan 8.360 nan 0.000 0.417 507 I N -0.898 119.526 120.570 -0.242 0.000 4.779 507 I HA 0.397 4.567 4.170 -0.000 0.000 0.339 507 I C 0.679 176.678 176.117 -0.196 0.000 1.293 507 I CA -0.314 60.822 61.300 -0.274 0.000 1.324 507 I CB 0.822 38.574 38.000 -0.413 0.000 1.424 507 I HN 0.419 nan 8.210 nan 0.000 0.489 508 G N 1.341 110.009 108.800 -0.220 0.000 2.663 508 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 508 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 508 G C -1.310 173.489 174.900 -0.168 0.000 1.288 508 G CA -0.809 44.160 45.100 -0.217 0.000 0.836 508 G HN 0.158 nan 8.290 nan 0.000 0.584 509 Y N 1.065 121.399 120.300 0.058 0.000 2.359 509 Y HA 0.405 4.955 4.550 -0.000 0.000 0.334 509 Y C -0.799 175.126 175.900 0.042 0.000 1.058 509 Y CA -1.422 56.725 58.100 0.077 0.000 1.244 509 Y CB 1.187 39.718 38.460 0.120 0.000 1.187 509 Y HN 0.266 nan 8.280 nan 0.000 0.510 510 P HA -0.209 nan 4.420 nan 0.000 0.218 510 P C 1.070 178.356 177.300 -0.023 0.000 1.148 510 P CA 1.959 65.144 63.100 0.142 0.000 0.822 510 P CB 0.228 32.064 31.700 0.226 0.000 0.784 511 R N -1.347 119.160 120.500 0.013 0.000 2.237 511 R HA 0.010 4.350 4.340 -0.000 0.000 0.219 511 R C 1.465 177.641 176.300 -0.207 0.000 1.080 511 R CA 1.294 57.263 56.100 -0.218 0.000 0.995 511 R CB -1.154 29.179 30.300 0.054 0.000 0.875 511 R HN 0.124 nan 8.270 nan 0.000 0.462 512 N N 0.669 119.373 118.700 0.008 0.000 2.373 512 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 512 N C 0.403 175.930 175.510 0.027 0.000 1.082 512 N CA 0.601 53.704 53.050 0.088 0.000 0.885 512 N CB -0.029 38.579 38.487 0.203 0.000 0.977 512 N HN 0.196 nan 8.380 nan 0.000 0.462 513 D N 0.675 121.045 120.400 -0.051 0.000 2.160 513 D HA -0.164 4.476 4.640 -0.000 0.000 0.189 513 D C 2.045 178.361 176.300 0.026 0.000 1.003 513 D CA 1.463 55.456 54.000 -0.012 0.000 0.846 513 D CB -0.459 40.332 40.800 -0.015 0.000 0.949 513 D HN 0.173 nan 8.370 nan 0.000 0.446 514 V N -0.192 119.722 119.914 -0.001 0.000 2.453 514 V HA -0.239 3.881 4.120 -0.000 0.000 0.252 514 V C 2.534 178.724 176.094 0.159 0.000 1.068 514 V CA 1.315 63.686 62.300 0.117 0.000 1.070 514 V CB -1.075 30.877 31.823 0.214 0.000 0.664 514 V HN 0.182 nan 8.190 nan 0.000 0.461 515 L N -0.453 120.857 121.223 0.144 0.000 2.201 515 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 515 L C 2.515 179.460 176.870 0.126 0.000 1.105 515 L CA 0.922 55.857 54.840 0.158 0.000 0.775 515 L CB -0.515 41.647 42.059 0.171 0.000 0.913 515 L HN 0.251 nan 8.230 nan 0.000 0.440 516 V N -0.312 119.668 119.914 0.110 0.000 2.426 516 V HA -0.083 4.037 4.120 -0.000 0.000 0.242 516 V C 1.830 177.978 176.094 0.089 0.000 1.036 516 V CA 1.279 63.638 62.300 0.098 0.000 1.044 516 V CB -0.310 31.565 31.823 0.087 0.000 0.688 516 V HN 0.462 nan 8.190 nan 0.000 0.462 517 N N 0.128 118.881 118.700 0.089 0.000 2.422 517 N HA 0.042 4.782 4.740 -0.000 0.000 0.181 517 N C 1.432 176.996 175.510 0.090 0.000 1.080 517 N CA 0.528 53.626 53.050 0.080 0.000 0.893 517 N CB 0.188 38.719 38.487 0.072 0.000 0.973 517 N HN 0.363 nan 8.380 nan 0.000 0.456 518 R N -0.533 120.043 120.500 0.127 0.000 2.541 518 R HA 0.326 4.666 4.340 -0.000 0.000 0.332 518 R C 1.101 177.526 176.300 0.208 0.000 0.951 518 R CA 0.044 56.249 56.100 0.175 0.000 1.136 518 R CB 0.271 30.716 30.300 0.241 0.000 1.449 518 R HN 0.022 nan 8.270 nan 0.000 0.531 519 A N 1.331 124.244 122.820 0.155 0.000 2.131 519 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 519 A C 1.348 178.998 177.584 0.110 0.000 1.158 519 A CA 1.134 53.251 52.037 0.132 0.000 0.665 519 A CB -0.225 18.832 19.000 0.095 0.000 0.795 519 A HN 0.240 nan 8.150 nan 0.000 0.460 520 N N -0.443 118.320 118.700 0.106 0.000 2.187 520 N HA -0.003 4.737 4.740 -0.000 0.000 0.212 520 N C -0.668 174.900 175.510 0.096 0.000 1.152 520 N CA -0.094 53.007 53.050 0.085 0.000 0.872 520 N CB 0.424 38.949 38.487 0.062 0.000 1.025 520 N HN 0.286 nan 8.380 nan 0.000 0.514 521 D N 2.017 122.497 120.400 0.135 0.000 2.416 521 D HA 0.036 4.676 4.640 -0.000 0.000 0.240 521 D C 1.067 177.462 176.300 0.159 0.000 1.250 521 D CA 0.103 54.193 54.000 0.150 0.000 0.967 521 D CB 0.768 41.685 40.800 0.194 0.000 1.059 521 D HN 0.039 nan 8.370 nan 0.000 0.512 522 Q N 2.155 122.020 119.800 0.108 0.000 2.224 522 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 522 Q C 1.435 177.491 176.000 0.093 0.000 0.970 522 Q CA 0.737 56.592 55.803 0.087 0.000 0.865 522 Q CB 0.289 29.064 28.738 0.061 0.000 0.922 522 Q HN 0.667 nan 8.270 nan 0.000 0.445 523 E N -0.368 119.899 120.200 0.111 0.000 2.072 523 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 523 E C 1.736 178.435 176.600 0.164 0.000 0.985 523 E CA 0.611 57.079 56.400 0.112 0.000 0.801 523 E CB -0.044 29.716 29.700 0.099 0.000 0.750 523 E HN 0.250 nan 8.360 nan 0.000 0.452 524 Y N 1.269 121.601 120.300 0.052 0.000 2.181 524 Y HA -0.159 4.391 4.550 -0.000 0.000 0.288 524 Y C 1.820 177.763 175.900 0.071 0.000 1.146 524 Y CA 1.371 59.508 58.100 0.063 0.000 1.164 524 Y CB -0.299 38.205 38.460 0.072 0.000 0.982 524 Y HN 0.036 nan 8.280 nan 0.000 0.515 525 L N -0.340 120.884 121.223 0.002 0.000 2.131 525 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 525 L C 1.916 178.756 176.870 -0.050 0.000 1.092 525 L CA 1.506 56.292 54.840 -0.088 0.000 0.759 525 L CB -0.571 41.488 42.059 -0.001 0.000 0.903 525 L HN 0.124 nan 8.230 nan 0.000 0.435 526 D N -0.015 120.391 120.400 0.009 0.000 2.117 526 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 526 D C 2.101 178.419 176.300 0.029 0.000 0.982 526 D CA 0.872 54.886 54.000 0.023 0.000 0.828 526 D CB 0.039 40.864 40.800 0.041 0.000 0.967 526 D HN 0.306 nan 8.370 nan 0.000 0.464 527 E N 0.312 120.536 120.200 0.039 0.000 2.021 527 E HA -0.176 4.174 4.350 -0.000 0.000 0.200 527 E C 2.316 178.951 176.600 0.058 0.000 1.015 527 E CA 0.840 57.275 56.400 0.058 0.000 0.824 527 E CB -0.186 29.564 29.700 0.083 0.000 0.762 527 E HN 0.292 nan 8.360 nan 0.000 0.454 528 I N 0.679 121.236 120.570 -0.021 0.000 2.194 528 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 528 I C 2.598 178.731 176.117 0.027 0.000 1.093 528 I CA 1.362 62.659 61.300 -0.005 0.000 1.355 528 I CB -0.358 37.551 38.000 -0.152 0.000 1.046 528 I HN 0.079 nan 8.210 nan 0.000 0.413 529 R N 0.301 120.798 120.500 -0.004 0.000 2.062 529 R HA -0.117 4.223 4.340 -0.000 0.000 0.229 529 R C 2.480 178.794 176.300 0.024 0.000 1.128 529 R CA 2.054 58.152 56.100 -0.003 0.000 0.960 529 R CB -0.600 29.696 30.300 -0.007 0.000 0.855 529 R HN 0.514 nan 8.270 nan 0.000 0.432 530 T N -2.215 112.369 114.554 0.049 0.000 3.023 530 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 530 T C 1.702 176.450 174.700 0.079 0.000 1.093 530 T CA 1.202 63.333 62.100 0.052 0.000 1.129 530 T CB -0.261 68.637 68.868 0.050 0.000 0.899 530 T HN 0.312 nan 8.240 nan 0.000 0.491 531 H N 1.502 120.588 119.070 0.027 0.000 2.353 531 H HA 0.175 4.731 4.556 -0.000 0.000 0.300 531 H C 1.698 177.055 175.328 0.048 0.000 1.090 531 H CA 1.362 57.443 56.048 0.054 0.000 1.327 531 H CB -0.573 29.250 29.762 0.101 0.000 1.383 531 H HN 0.350 nan 8.280 nan 0.000 0.508 532 L N 0.336 121.550 121.223 -0.015 0.000 2.610 532 L HA -0.033 4.307 4.340 -0.000 0.000 0.232 532 L C 0.208 177.031 176.870 -0.077 0.000 1.149 532 L CA 0.449 55.233 54.840 -0.093 0.000 0.872 532 L CB -0.253 41.746 42.059 -0.100 0.000 0.992 532 L HN 0.416 nan 8.230 nan 0.000 0.447 533 N N 0.342 119.011 118.700 -0.051 0.000 2.735 533 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 533 N C -0.277 175.222 175.510 -0.018 0.000 1.083 533 N CA 0.584 53.616 53.050 -0.031 0.000 0.703 533 N CB -1.606 36.857 38.487 -0.040 0.000 1.005 533 N HN 0.339 nan 8.380 nan 0.000 0.550 534 L N 0.987 122.201 121.223 -0.016 0.000 2.331 534 L HA 0.299 4.639 4.340 -0.000 0.000 0.278 534 L C -1.284 175.590 176.870 0.006 0.000 1.106 534 L CA -1.396 53.439 54.840 -0.008 0.000 0.824 534 L CB 0.052 42.101 42.059 -0.016 0.000 1.142 534 L HN -0.187 nan 8.230 nan 0.000 0.443 535 P HA -0.056 nan 4.420 nan 0.000 0.269 535 P C 0.155 177.463 177.300 0.014 0.000 1.185 535 P CA 0.293 63.406 63.100 0.022 0.000 0.769 535 P CB 0.591 32.315 31.700 0.040 0.000 0.809 536 S N 0.338 116.044 115.700 0.011 0.000 2.441 536 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 536 S C 1.211 175.809 174.600 -0.002 0.000 1.043 536 S CA 0.862 59.066 58.200 0.006 0.000 0.948 536 S CB -0.272 62.932 63.200 0.007 0.000 0.810 536 S HN 0.686 nan 8.310 nan 0.000 0.504 537 D N 1.186 121.583 120.400 -0.005 0.000 2.347 537 D HA 0.029 4.669 4.640 -0.000 0.000 0.213 537 D C 0.248 176.525 176.300 -0.039 0.000 0.985 537 D CA 0.378 54.367 54.000 -0.019 0.000 0.879 537 D CB 0.057 40.847 40.800 -0.017 0.000 0.919 537 D HN 0.174 nan 8.370 nan 0.000 0.526 538 K N 0.788 121.171 120.400 -0.029 0.000 2.172 538 K HA 0.280 4.599 4.320 -0.000 0.000 0.276 538 K C 0.338 176.901 176.600 -0.063 0.000 1.013 538 K CA -0.522 55.735 56.287 -0.049 0.000 0.913 538 K CB 2.046 34.554 32.500 0.013 0.000 1.055 538 K HN -0.145 nan 8.250 nan 0.000 0.461 539 K N 0.790 121.093 120.400 -0.161 0.000 2.117 539 K HA 0.408 4.728 4.320 -0.000 0.000 0.240 539 K C -0.693 175.947 176.600 0.068 0.000 1.031 539 K CA -0.681 55.540 56.287 -0.109 0.000 0.909 539 K CB 1.082 33.424 32.500 -0.264 0.000 1.097 539 K HN 0.155 nan 8.250 nan 0.000 0.492 540 V N 2.744 122.755 119.914 0.161 0.000 2.447 540 V HA 0.308 4.428 4.120 -0.000 0.000 0.292 540 V C -0.456 175.732 176.094 0.155 0.000 1.021 540 V CA -0.675 61.715 62.300 0.150 0.000 0.850 540 V CB 1.228 33.092 31.823 0.069 0.000 1.005 540 V HN 0.555 nan 8.190 nan 0.000 0.426 541 I N 5.111 125.742 120.570 0.101 0.000 2.396 541 I HA 0.449 4.619 4.170 -0.000 0.000 0.292 541 I C 0.080 176.162 176.117 -0.058 0.000 0.999 541 I CA -0.064 61.221 61.300 -0.027 0.000 1.310 541 I CB 1.433 39.324 38.000 -0.182 0.000 1.404 541 I HN 0.459 nan 8.210 nan 0.000 0.496 542 M N 6.229 125.793 119.600 -0.060 0.000 2.364 542 M HA 0.360 4.840 4.480 -0.000 0.000 0.334 542 M C -1.837 174.470 176.300 0.011 0.000 1.107 542 M CA -0.702 54.573 55.300 -0.042 0.000 0.988 542 M CB 1.925 34.503 32.600 -0.037 0.000 1.673 542 M HN 0.490 nan 8.290 nan 0.000 0.441 543 Y N 3.041 123.264 120.300 -0.129 0.000 2.326 543 Y HA 0.673 5.223 4.550 -0.000 0.000 0.331 543 Y C -1.441 174.427 175.900 -0.052 0.000 0.962 543 Y CA -1.388 56.645 58.100 -0.111 0.000 1.167 543 Y CB 1.468 39.849 38.460 -0.131 0.000 1.148 543 Y HN 0.666 nan 8.280 nan 0.000 0.463 544 A N 8.691 131.379 122.820 -0.220 0.000 2.855 544 A HA 0.592 4.912 4.320 -0.000 0.000 0.313 544 A C -3.189 174.253 177.584 -0.238 0.000 1.173 544 A CA -1.438 50.457 52.037 -0.237 0.000 0.753 544 A CB 0.318 19.291 19.000 -0.045 0.000 1.200 544 A HN 0.451 nan 8.150 nan 0.000 0.442 545 P HA 0.396 nan 4.420 nan 0.000 0.284 545 P C 0.478 177.749 177.300 -0.049 0.000 1.253 545 P CA 0.049 63.018 63.100 -0.219 0.000 0.800 545 P CB 1.076 32.612 31.700 -0.273 0.000 0.961 546 T N -0.438 114.129 114.554 0.023 0.000 2.802 546 T HA 0.068 4.418 4.350 -0.000 0.000 0.305 546 T C 0.065 174.876 174.700 0.185 0.000 1.053 546 T CA -0.788 61.403 62.100 0.153 0.000 1.058 546 T CB 0.485 69.494 68.868 0.236 0.000 0.988 546 T HN 0.426 nan 8.240 nan 0.000 0.539 547 W N 1.826 123.169 121.300 0.071 0.000 2.150 547 W HA 0.379 5.039 4.660 0.000 0.000 0.341 547 W C -0.651 175.898 176.519 0.051 0.000 1.276 547 W CA -0.839 56.514 57.345 0.012 0.000 1.238 547 W CB 0.363 29.758 29.460 -0.108 0.000 1.128 547 W HN 0.708 nan 8.180 nan 0.000 0.581 548 R N 4.069 123.993 120.500 -0.961 0.000 2.510 548 R HA 0.066 4.406 4.340 -0.000 0.000 0.294 548 R C 0.567 176.352 176.300 -0.858 0.000 1.056 548 R CA -0.582 55.161 56.100 -0.595 0.000 0.918 548 R CB 1.447 31.604 30.300 -0.239 0.000 1.187 548 R HN 0.357 nan 8.270 nan 0.000 0.437 549 D N 1.052 121.263 120.400 -0.315 0.000 2.158 549 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 549 D C 0.694 176.952 176.300 -0.070 0.000 0.995 549 D CA 1.241 55.225 54.000 -0.027 0.000 0.846 549 D CB 0.170 41.058 40.800 0.147 0.000 0.941 549 D HN 0.521 nan 8.370 nan 0.000 0.456 550 D N 0.583 120.929 120.400 -0.089 0.000 2.357 550 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 550 D C 1.073 177.330 176.300 -0.072 0.000 0.973 550 D CA 0.856 54.825 54.000 -0.053 0.000 0.912 550 D CB -0.081 40.698 40.800 -0.035 0.000 0.900 550 D HN 0.515 nan 8.370 nan 0.000 0.501 551 E N -0.952 119.157 120.200 -0.151 0.000 2.539 551 E HA 0.063 4.413 4.350 -0.000 0.000 0.215 551 E C 0.033 176.565 176.600 -0.113 0.000 0.965 551 E CA -0.471 55.844 56.400 -0.142 0.000 1.019 551 E CB 0.496 30.090 29.700 -0.178 0.000 1.059 551 E HN 0.094 nan 8.360 nan 0.000 0.496 552 F N 3.041 122.855 119.950 -0.227 0.000 2.445 552 F HA 0.214 4.741 4.527 -0.000 0.000 0.359 552 F C -0.144 175.633 175.800 -0.039 0.000 1.101 552 F CA -0.569 57.380 58.000 -0.084 0.000 1.177 552 F CB 0.460 39.514 39.000 0.090 0.000 1.110 552 F HN -0.297 nan 8.300 nan 0.000 0.522 553 V N 1.275 120.829 119.914 -0.600 0.000 3.188 553 V HA 0.574 4.694 4.120 -0.000 0.000 0.305 553 V C 0.082 175.820 176.094 -0.593 0.000 1.232 553 V CA -1.021 61.008 62.300 -0.452 0.000 1.043 553 V CB 1.171 32.843 31.823 -0.252 0.000 1.068 553 V HN 0.747 nan 8.190 nan 0.000 0.439 554 S N 0.441 115.909 115.700 -0.387 0.000 3.672 554 S HA -0.206 4.264 4.470 -0.000 0.000 0.319 554 S C 0.748 175.192 174.600 -0.259 0.000 1.151 554 S CA 1.289 59.285 58.200 -0.340 0.000 0.911 554 S CB -1.488 61.357 63.200 -0.593 0.000 0.939 554 S HN 1.441 nan 8.310 nan 0.000 0.524 555 K N -2.040 118.225 120.400 -0.225 0.000 3.529 555 K HA -0.229 4.091 4.320 -0.000 0.000 0.313 555 K C 0.916 177.418 176.600 -0.164 0.000 1.316 555 K CA 1.642 57.886 56.287 -0.071 0.000 0.988 555 K CB -1.698 30.817 32.500 0.023 0.000 1.252 555 K HN 1.634 nan 8.250 nan 0.000 0.438 556 G N -0.607 107.885 108.800 -0.514 0.000 2.141 556 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.231 556 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.231 556 G C 0.768 175.593 174.900 -0.124 0.000 0.984 556 G CA 0.506 45.370 45.100 -0.393 0.000 0.660 556 G HN 0.112 nan 8.290 nan 0.000 0.525 557 K N -0.454 119.885 120.400 -0.102 0.000 1.984 557 K HA 0.022 4.342 4.320 -0.000 0.000 0.209 557 K C 0.972 177.662 176.600 0.151 0.000 1.046 557 K CA 1.838 58.164 56.287 0.065 0.000 0.934 557 K CB -0.234 32.364 32.500 0.164 0.000 0.717 557 K HN 0.841 nan 8.250 nan 0.000 0.438 558 Y N 0.587 120.866 120.300 -0.034 0.000 2.338 558 Y HA 0.473 5.023 4.550 -0.000 0.000 0.333 558 Y C -0.532 175.355 175.900 -0.023 0.000 0.968 558 Y CA -2.713 55.374 58.100 -0.022 0.000 1.123 558 Y CB 0.488 38.938 38.460 -0.018 0.000 1.165 558 Y HN -0.191 nan 8.280 nan 0.000 0.452 559 L N 0.919 122.166 121.223 0.040 0.000 2.375 559 L HA 0.635 4.975 4.340 -0.000 0.000 0.268 559 L C -0.622 176.296 176.870 0.080 0.000 1.058 559 L CA -1.688 53.158 54.840 0.011 0.000 0.803 559 L CB 0.298 42.371 42.059 0.024 0.000 1.212 559 L HN 0.676 nan 8.230 nan 0.000 0.451 560 F N 1.763 121.701 119.950 -0.019 0.000 2.443 560 F HA 0.293 4.820 4.527 -0.000 0.000 0.353 560 F C 1.066 176.872 175.800 0.010 0.000 1.101 560 F CA -0.091 57.914 58.000 0.008 0.000 1.226 560 F CB 0.638 39.631 39.000 -0.012 0.000 1.140 560 F HN 0.796 nan 8.300 nan 0.000 0.557 561 E N 5.212 125.268 120.200 -0.240 0.000 2.436 561 E HA 0.034 4.384 4.350 -0.000 0.000 0.262 561 E C -0.486 176.170 176.600 0.094 0.000 1.063 561 E CA -0.539 55.818 56.400 -0.073 0.000 0.944 561 E CB 0.457 30.056 29.700 -0.168 0.000 0.950 561 E HN 0.557 nan 8.360 nan 0.000 0.444 562 L N 2.290 123.549 121.223 0.060 0.000 2.578 562 L HA -0.081 4.259 4.340 -0.000 0.000 0.279 562 L C 1.640 178.541 176.870 0.050 0.000 1.227 562 L CA -0.012 54.875 54.840 0.078 0.000 0.900 562 L CB -0.016 42.100 42.059 0.094 0.000 1.144 562 L HN 0.533 nan 8.230 nan 0.000 0.496 563 K N 2.951 123.343 120.400 -0.013 0.000 2.360 563 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 563 K C 1.637 178.251 176.600 0.023 0.000 1.046 563 K CA 1.067 57.306 56.287 -0.080 0.000 0.945 563 K CB -0.083 32.075 32.500 -0.571 0.000 0.750 563 K HN 0.661 nan 8.250 nan 0.000 0.464 564 I N 1.203 121.777 120.570 0.008 0.000 2.614 564 I HA -0.204 3.966 4.170 -0.000 0.000 0.258 564 I C -0.387 175.485 176.117 -0.408 0.000 1.189 564 I CA 0.742 61.799 61.300 -0.404 0.000 1.462 564 I CB 0.115 37.737 38.000 -0.631 0.000 1.092 564 I HN 0.245 nan 8.210 nan 0.000 0.442 565 D N 0.380 120.658 120.400 -0.204 0.000 3.585 565 D HA -0.171 4.469 4.640 -0.000 0.000 0.251 565 D C 0.862 177.083 176.300 -0.132 0.000 1.065 565 D CA 0.268 54.193 54.000 -0.124 0.000 1.048 565 D CB -1.047 39.693 40.800 -0.101 0.000 0.952 565 D HN 0.248 nan 8.370 nan 0.000 0.421 566 L N 1.011 122.132 121.223 -0.169 0.000 2.013 566 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 566 L C 2.261 179.075 176.870 -0.093 0.000 1.073 566 L CA 1.519 56.187 54.840 -0.288 0.000 0.753 566 L CB -0.307 41.282 42.059 -0.784 0.000 0.890 566 L HN 0.321 nan 8.230 nan 0.000 0.432 567 D N 0.021 120.468 120.400 0.078 0.000 2.126 567 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 567 D C 1.908 178.295 176.300 0.146 0.000 1.001 567 D CA 1.720 55.870 54.000 0.250 0.000 0.841 567 D CB -0.227 40.707 40.800 0.223 0.000 0.949 567 D HN 0.273 nan 8.370 nan 0.000 0.446 568 N N 0.188 118.942 118.700 0.090 0.000 2.058 568 N HA -0.091 4.649 4.740 -0.000 0.000 0.191 568 N C 2.093 177.609 175.510 0.011 0.000 1.037 568 N CA 0.748 53.839 53.050 0.068 0.000 0.848 568 N CB -0.399 38.178 38.487 0.150 0.000 1.021 568 N HN 0.114 nan 8.380 nan 0.000 0.422 569 L N -0.652 120.568 121.223 -0.005 0.000 2.013 569 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 569 L C 2.136 179.020 176.870 0.024 0.000 1.073 569 L CA 1.450 56.306 54.840 0.026 0.000 0.753 569 L CB -0.658 41.435 42.059 0.057 0.000 0.890 569 L HN 0.342 nan 8.230 nan 0.000 0.432 570 Y N 1.050 121.203 120.300 -0.245 0.000 2.128 570 Y HA -0.286 4.264 4.550 -0.000 0.000 0.284 570 Y C 2.568 178.198 175.900 -0.449 0.000 1.154 570 Y CA 1.544 59.165 58.100 -0.799 0.000 1.149 570 Y CB -0.345 37.908 38.460 -0.345 0.000 0.976 570 Y HN 0.058 nan 8.280 nan 0.000 0.505 571 K N -0.474 119.797 120.400 -0.215 0.000 2.097 571 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 571 K C 1.842 178.336 176.600 -0.177 0.000 1.049 571 K CA 1.568 57.717 56.287 -0.230 0.000 0.933 571 K CB -0.003 32.427 32.500 -0.117 0.000 0.717 571 K HN 0.263 nan 8.250 nan 0.000 0.442 572 E N -0.248 119.878 120.200 -0.122 0.000 2.340 572 E HA 0.048 4.398 4.350 -0.000 0.000 0.194 572 E C 1.408 177.978 176.600 -0.050 0.000 0.996 572 E CA 0.663 57.014 56.400 -0.080 0.000 0.869 572 E CB 0.613 30.272 29.700 -0.070 0.000 0.835 572 E HN 0.269 nan 8.360 nan 0.000 0.493 573 L N -1.550 119.643 121.223 -0.049 0.000 3.327 573 L HA 0.271 4.611 4.340 -0.000 0.000 0.299 573 L C 1.810 178.750 176.870 0.116 0.000 1.201 573 L CA 0.257 55.157 54.840 0.101 0.000 1.059 573 L CB 0.550 42.670 42.059 0.101 0.000 1.488 573 L HN -0.009 nan 8.230 nan 0.000 0.609 574 G N -0.150 108.545 108.800 -0.174 0.000 2.564 574 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.216 574 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.216 574 G C 0.823 175.712 174.900 -0.019 0.000 1.124 574 G CA 0.836 45.778 45.100 -0.264 0.000 0.764 574 G HN 0.236 nan 8.290 nan 0.000 0.550 575 D N -0.609 119.788 120.400 -0.006 0.000 2.454 575 D HA 0.062 4.702 4.640 -0.000 0.000 0.214 575 D C 1.175 177.478 176.300 0.005 0.000 1.088 575 D CA 0.102 54.100 54.000 -0.002 0.000 0.855 575 D CB 0.419 41.195 40.800 -0.039 0.000 1.025 575 D HN 0.143 nan 8.370 nan 0.000 0.502 576 D N -0.923 119.492 120.400 0.026 0.000 2.422 576 D HA 0.047 4.686 4.640 -0.000 0.000 0.218 576 D C -0.002 176.137 176.300 -0.269 0.000 1.047 576 D CA 0.349 54.270 54.000 -0.132 0.000 0.885 576 D CB 1.125 41.824 40.800 -0.168 0.000 1.035 576 D HN 0.186 nan 8.370 nan 0.000 0.502 577 Y N -0.321 120.041 120.300 0.104 0.000 2.570 577 Y HA 0.505 5.055 4.550 -0.000 0.000 0.345 577 Y C -0.223 175.805 175.900 0.213 0.000 1.014 577 Y CA -0.996 57.181 58.100 0.129 0.000 1.063 577 Y CB 2.343 40.873 38.460 0.117 0.000 1.272 577 Y HN -0.405 nan 8.280 nan 0.000 0.477 578 V N 3.634 123.717 119.914 0.281 0.000 2.735 578 V HA 0.524 4.644 4.120 -0.000 0.000 0.310 578 V C -1.123 174.932 176.094 -0.066 0.000 1.061 578 V CA -0.984 61.383 62.300 0.112 0.000 0.913 578 V CB 2.050 33.912 31.823 0.066 0.000 1.005 578 V HN 0.683 nan 8.190 nan 0.000 0.428 579 I N 6.271 126.621 120.570 -0.366 0.000 2.406 579 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 579 I C -0.981 174.981 176.117 -0.259 0.000 0.999 579 I CA -0.702 60.398 61.300 -0.334 0.000 1.124 579 I CB 1.270 38.973 38.000 -0.494 0.000 1.289 579 I HN 0.517 nan 8.210 nan 0.000 0.441 580 L N 8.113 129.247 121.223 -0.149 0.000 2.265 580 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 580 L C -0.631 176.194 176.870 -0.075 0.000 1.058 580 L CA -0.568 54.202 54.840 -0.117 0.000 0.809 580 L CB 0.848 42.844 42.059 -0.105 0.000 1.179 580 L HN 0.481 nan 8.230 nan 0.000 0.429 581 L N 4.780 125.960 121.223 -0.071 0.000 2.255 581 L HA 0.429 4.769 4.340 -0.000 0.000 0.289 581 L C 0.250 177.093 176.870 -0.044 0.000 1.046 581 L CA -0.299 54.522 54.840 -0.032 0.000 0.816 581 L CB 0.896 42.941 42.059 -0.023 0.000 1.197 581 L HN 0.577 nan 8.230 nan 0.000 0.427 582 R N 4.928 125.388 120.500 -0.065 0.000 2.278 582 R HA 0.482 4.822 4.340 -0.000 0.000 0.322 582 R C -0.660 175.608 176.300 -0.053 0.000 1.058 582 R CA -0.355 55.715 56.100 -0.050 0.000 0.991 582 R CB 0.470 30.740 30.300 -0.050 0.000 1.140 582 R HN 0.479 nan 8.270 nan 0.000 0.518 583 M N 1.628 121.225 119.600 -0.005 0.000 2.705 583 M HA 0.259 4.739 4.480 -0.000 0.000 0.311 583 M C 0.324 176.695 176.300 0.117 0.000 1.214 583 M CA -0.944 54.384 55.300 0.046 0.000 0.920 583 M CB 0.955 33.594 32.600 0.065 0.000 1.687 583 M HN 0.506 nan 8.290 nan 0.000 0.481 584 H N 1.369 120.507 119.070 0.112 0.000 2.998 584 H HA -0.102 4.454 4.556 -0.000 0.000 0.353 584 H C 0.320 175.695 175.328 0.078 0.000 1.099 584 H CA 1.096 57.212 56.048 0.114 0.000 1.393 584 H CB 0.719 30.640 29.762 0.264 0.000 1.343 584 H HN 0.741 nan 8.280 nan 0.000 0.609 585 Y N 2.894 122.936 120.300 -0.431 0.000 2.352 585 Y HA -0.081 4.469 4.550 -0.000 0.000 0.292 585 Y C 2.069 178.006 175.900 0.061 0.000 1.136 585 Y CA 0.830 58.823 58.100 -0.179 0.000 1.227 585 Y CB -0.513 37.787 38.460 -0.267 0.000 0.991 585 Y HN 0.461 nan 8.280 nan 0.000 0.545 586 L N -0.039 120.950 121.223 -0.391 0.000 2.141 586 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 586 L C 2.488 179.511 176.870 0.256 0.000 1.094 586 L CA 0.880 55.710 54.840 -0.017 0.000 0.763 586 L CB -0.317 41.780 42.059 0.062 0.000 0.908 586 L HN 0.338 nan 8.230 nan 0.000 0.437 587 I N -1.374 119.393 120.570 0.328 0.000 2.480 587 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 587 I C 2.710 178.926 176.117 0.164 0.000 1.124 587 I CA 0.858 62.307 61.300 0.248 0.000 1.444 587 I CB -0.112 38.036 38.000 0.246 0.000 1.098 587 I HN 0.236 nan 8.210 nan 0.000 0.428 588 S N 2.588 118.380 115.700 0.155 0.000 2.351 588 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 588 S C 1.439 176.106 174.600 0.112 0.000 1.035 588 S CA 2.005 60.275 58.200 0.115 0.000 1.031 588 S CB -0.439 62.827 63.200 0.110 0.000 0.928 588 S HN 0.582 nan 8.310 nan 0.000 0.433 589 N N 1.096 119.878 118.700 0.137 0.000 2.416 589 N HA 0.266 5.006 4.740 -0.000 0.000 0.215 589 N C 0.419 175.998 175.510 0.115 0.000 1.208 589 N CA 0.687 53.809 53.050 0.121 0.000 0.834 589 N CB 0.065 38.631 38.487 0.131 0.000 1.072 589 N HN 0.437 nan 8.380 nan 0.000 0.472 590 A N -0.245 122.641 122.820 0.111 0.000 2.141 590 A HA 0.277 4.597 4.320 -0.000 0.000 0.201 590 A C 0.710 178.344 177.584 0.083 0.000 1.344 590 A CA -0.384 51.712 52.037 0.097 0.000 0.971 590 A CB 0.227 19.285 19.000 0.096 0.000 1.035 590 A HN 0.263 nan 8.150 nan 0.000 0.480 591 L N 2.366 123.637 121.223 0.080 0.000 2.615 591 L HA 0.026 4.366 4.340 -0.000 0.000 0.271 591 L C -0.664 176.243 176.870 0.063 0.000 1.183 591 L CA 0.081 54.962 54.840 0.069 0.000 0.933 591 L CB 0.256 42.354 42.059 0.065 0.000 1.199 591 L HN 0.283 nan 8.230 nan 0.000 0.487 592 D N 4.761 125.196 120.400 0.059 0.000 2.347 592 D HA 0.181 4.821 4.640 -0.000 0.000 0.235 592 D C 0.495 176.839 176.300 0.072 0.000 1.149 592 D CA -0.163 53.865 54.000 0.048 0.000 0.850 592 D CB 0.973 41.788 40.800 0.026 0.000 1.061 592 D HN 0.380 nan 8.370 nan 0.000 0.487 593 L N 2.570 123.837 121.223 0.073 0.000 2.685 593 L HA 0.174 4.514 4.340 -0.000 0.000 0.233 593 L C 0.282 177.180 176.870 0.046 0.000 1.173 593 L CA -0.232 54.690 54.840 0.137 0.000 0.961 593 L CB -0.162 41.961 42.059 0.108 0.000 1.217 593 L HN 0.250 nan 8.230 nan 0.000 0.478 594 S N 0.395 116.072 115.700 -0.038 0.000 2.537 594 S HA 0.372 4.842 4.470 -0.000 0.000 0.286 594 S C 1.261 175.689 174.600 -0.286 0.000 1.299 594 S CA 0.446 58.579 58.200 -0.111 0.000 1.067 594 S CB 1.196 64.345 63.200 -0.085 0.000 0.864 594 S HN 0.608 nan 8.310 nan 0.000 0.494 595 G N 1.630 110.249 108.800 -0.300 0.000 2.218 595 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 595 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 595 G C 0.029 174.566 174.900 -0.605 0.000 0.994 595 G CA -0.197 44.618 45.100 -0.475 0.000 0.637 595 G HN 0.691 nan 8.290 nan 0.000 0.505 596 Y N 2.060 122.266 120.300 -0.157 0.000 2.707 596 Y HA 0.328 4.878 4.550 -0.000 0.000 0.249 596 Y C 0.752 176.568 175.900 -0.141 0.000 1.166 596 Y CA -0.815 57.119 58.100 -0.277 0.000 1.184 596 Y CB 0.222 38.573 38.460 -0.182 0.000 1.240 596 Y HN 0.332 nan 8.280 nan 0.000 0.547 597 E N 0.988 121.195 120.200 0.012 0.000 2.529 597 E HA -0.079 4.271 4.350 -0.000 0.000 0.259 597 E C 0.157 176.796 176.600 0.066 0.000 0.966 597 E CA 0.340 56.757 56.400 0.029 0.000 0.937 597 E CB 0.357 30.065 29.700 0.012 0.000 0.923 597 E HN 0.351 nan 8.360 nan 0.000 0.468 598 N N 0.390 119.126 118.700 0.060 0.000 2.965 598 N HA -0.235 4.505 4.740 -0.000 0.000 0.232 598 N C -0.001 175.610 175.510 0.167 0.000 0.913 598 N CA 1.456 54.558 53.050 0.087 0.000 0.981 598 N CB -1.257 37.287 38.487 0.095 0.000 1.077 598 N HN 0.568 nan 8.380 nan 0.000 0.589 599 F N 0.309 120.244 119.950 -0.024 0.000 2.539 599 F HA 0.544 5.071 4.527 -0.000 0.000 0.277 599 F C 0.488 176.252 175.800 -0.060 0.000 0.925 599 F CA 1.138 59.120 58.000 -0.031 0.000 1.193 599 F CB -0.245 38.673 39.000 -0.136 0.000 1.128 599 F HN -0.001 nan 8.300 nan 0.000 0.740 600 A N 2.450 125.007 122.820 -0.438 0.000 2.267 600 A HA 0.625 4.945 4.320 -0.000 0.000 0.315 600 A C -1.058 176.406 177.584 -0.201 0.000 1.297 600 A CA -0.514 51.229 52.037 -0.491 0.000 0.865 600 A CB -0.286 18.393 19.000 -0.536 0.000 1.165 600 A HN 0.195 nan 8.150 nan 0.000 0.513 601 I N 1.945 122.410 120.570 -0.175 0.000 2.377 601 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 601 I C -0.198 175.870 176.117 -0.081 0.000 0.987 601 I CA -0.801 60.440 61.300 -0.098 0.000 1.185 601 I CB 1.392 39.337 38.000 -0.092 0.000 1.341 601 I HN 0.553 nan 8.210 nan 0.000 0.455 602 D N 5.081 125.455 120.400 -0.044 0.000 2.317 602 D HA 0.148 4.788 4.640 -0.000 0.000 0.252 602 D C -0.051 176.240 176.300 -0.015 0.000 1.174 602 D CA 0.155 54.142 54.000 -0.022 0.000 0.866 602 D CB 1.772 42.575 40.800 0.005 0.000 1.127 602 D HN 0.311 nan 8.370 nan 0.000 0.467 603 V N 3.482 123.386 119.914 -0.016 0.000 2.991 603 V HA 0.044 4.164 4.120 -0.000 0.000 0.355 603 V C 1.205 177.323 176.094 0.040 0.000 1.384 603 V CA 0.076 62.373 62.300 -0.005 0.000 1.171 603 V CB 0.146 31.918 31.823 -0.084 0.000 1.190 603 V HN 0.539 nan 8.190 nan 0.000 0.540 604 S N 1.084 116.807 115.700 0.039 0.000 2.453 604 S HA -0.002 4.468 4.470 -0.000 0.000 0.231 604 S C 1.529 176.160 174.600 0.051 0.000 1.005 604 S CA 0.978 59.203 58.200 0.040 0.000 0.949 604 S CB -0.126 63.103 63.200 0.047 0.000 0.774 604 S HN 0.705 nan 8.310 nan 0.000 0.510 605 N N 0.339 119.079 118.700 0.068 0.000 2.336 605 N HA 0.096 4.836 4.740 -0.000 0.000 0.189 605 N C -0.091 175.465 175.510 0.078 0.000 1.113 605 N CA -0.044 53.037 53.050 0.052 0.000 0.858 605 N CB -0.050 38.458 38.487 0.035 0.000 0.970 605 N HN 0.450 nan 8.380 nan 0.000 0.471 606 Y N 2.868 123.165 120.300 -0.005 0.000 2.717 606 Y HA -0.105 4.445 4.550 -0.000 0.000 0.330 606 Y C 1.380 177.284 175.900 0.006 0.000 1.217 606 Y CA 0.006 58.113 58.100 0.013 0.000 1.506 606 Y CB 0.459 38.922 38.460 0.006 0.000 1.268 606 Y HN -0.014 nan 8.280 nan 0.000 0.561 607 N N 2.558 120.999 118.700 -0.432 0.000 2.137 607 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 607 N C -0.309 175.127 175.510 -0.124 0.000 1.017 607 N CA 1.546 54.447 53.050 -0.247 0.000 0.859 607 N CB -0.108 38.212 38.487 -0.277 0.000 1.002 607 N HN 0.613 nan 8.380 nan 0.000 0.428 608 D N -0.111 120.206 120.400 -0.139 0.000 2.505 608 D HA 0.143 4.783 4.640 -0.000 0.000 0.250 608 D C 0.233 176.672 176.300 0.231 0.000 1.164 608 D CA -0.339 53.718 54.000 0.095 0.000 0.870 608 D CB 2.216 43.075 40.800 0.097 0.000 1.160 608 D HN -0.222 nan 8.370 nan 0.000 0.549 609 V N 3.441 123.404 119.914 0.082 0.000 2.951 609 V HA -0.125 3.995 4.120 -0.000 0.000 0.255 609 V C 1.755 177.624 176.094 -0.374 0.000 1.088 609 V CA 1.670 63.883 62.300 -0.146 0.000 1.109 609 V CB 0.123 31.836 31.823 -0.184 0.000 0.724 609 V HN 0.540 nan 8.190 nan 0.000 0.471 610 S N -0.217 115.452 115.700 -0.053 0.000 2.406 610 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 610 S C 1.688 176.367 174.600 0.132 0.000 1.020 610 S CA 1.279 59.534 58.200 0.091 0.000 0.965 610 S CB -0.243 63.078 63.200 0.201 0.000 0.798 610 S HN 0.729 nan 8.310 nan 0.000 0.488 611 E N 1.484 121.773 120.200 0.149 0.000 2.077 611 E HA -0.064 4.286 4.350 -0.000 0.000 0.193 611 E C 1.947 178.545 176.600 -0.002 0.000 0.989 611 E CA 0.895 57.364 56.400 0.115 0.000 0.800 611 E CB -0.402 29.426 29.700 0.213 0.000 0.746 611 E HN 0.438 nan 8.360 nan 0.000 0.452 612 L N 0.144 121.305 121.223 -0.103 0.000 2.083 612 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 612 L C 2.296 179.162 176.870 -0.007 0.000 1.083 612 L CA 0.828 55.555 54.840 -0.189 0.000 0.752 612 L CB -0.385 41.500 42.059 -0.290 0.000 0.899 612 L HN 0.097 nan 8.230 nan 0.000 0.433 613 F N -0.035 119.996 119.950 0.135 0.000 2.102 613 F HA -0.206 4.321 4.527 -0.000 0.000 0.298 613 F C 2.411 178.351 175.800 0.233 0.000 1.105 613 F CA 0.910 59.067 58.000 0.262 0.000 1.239 613 F CB -1.068 38.157 39.000 0.375 0.000 0.991 613 F HN -0.079 nan 8.300 nan 0.000 0.474 614 L N 0.434 121.854 121.223 0.329 0.000 2.051 614 L HA -0.227 4.113 4.340 -0.000 0.000 0.214 614 L C 2.143 179.098 176.870 0.143 0.000 1.076 614 L CA 1.712 56.675 54.840 0.204 0.000 0.758 614 L CB -0.800 41.339 42.059 0.134 0.000 0.890 614 L HN 0.263 nan 8.230 nan 0.000 0.433 615 I N -4.291 116.336 120.570 0.096 0.000 3.749 615 I HA 0.102 4.272 4.170 -0.000 0.000 0.314 615 I C 0.316 176.494 176.117 0.102 0.000 1.267 615 I CA -0.068 61.267 61.300 0.060 0.000 1.169 615 I CB 0.089 38.081 38.000 -0.013 0.000 1.009 615 I HN -0.054 nan 8.210 nan 0.000 0.444 616 S N 1.811 117.627 115.700 0.194 0.000 2.442 616 S HA 0.248 4.718 4.470 -0.000 0.000 0.297 616 S C 0.524 175.283 174.600 0.265 0.000 1.131 616 S CA -0.582 57.745 58.200 0.211 0.000 1.092 616 S CB 1.418 64.754 63.200 0.227 0.000 0.998 616 S HN 0.296 nan 8.310 nan 0.000 0.478 617 D N 1.105 121.629 120.400 0.205 0.000 2.277 617 D HA 0.029 4.669 4.640 -0.000 0.000 0.208 617 D C 0.849 177.303 176.300 0.256 0.000 0.962 617 D CA 0.758 54.887 54.000 0.215 0.000 0.865 617 D CB 0.186 41.107 40.800 0.202 0.000 0.939 617 D HN 0.670 nan 8.370 nan 0.000 0.510 618 C N -1.585 117.850 119.300 0.225 0.000 3.321 618 C HA 0.687 5.147 4.460 -0.000 0.000 0.329 618 C C -1.123 173.805 174.990 -0.104 0.000 1.394 618 C CA -1.270 57.857 59.018 0.182 0.000 1.291 618 C CB 1.247 29.112 27.740 0.207 0.000 1.606 618 C HN 0.075 nan 8.230 nan 0.000 0.463 619 L N 1.768 122.801 121.223 -0.315 0.000 2.341 619 L HA 0.741 5.081 4.340 -0.000 0.000 0.278 619 L C -0.965 175.753 176.870 -0.253 0.000 1.005 619 L CA -0.859 53.680 54.840 -0.502 0.000 0.818 619 L CB 1.432 42.901 42.059 -0.984 0.000 1.259 619 L HN 0.759 nan 8.230 nan 0.000 0.418 620 I N 3.676 124.162 120.570 -0.139 0.000 2.406 620 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 620 I C -0.035 176.113 176.117 0.051 0.000 0.999 620 I CA -0.098 61.163 61.300 -0.066 0.000 1.124 620 I CB 2.018 39.975 38.000 -0.072 0.000 1.289 620 I HN 0.544 nan 8.210 nan 0.000 0.441 621 T N 2.615 117.122 114.554 -0.079 0.000 2.618 621 T HA 0.422 4.772 4.350 -0.000 0.000 0.293 621 T C -0.875 173.858 174.700 0.055 0.000 1.093 621 T CA -0.112 61.987 62.100 -0.002 0.000 1.061 621 T CB 1.734 70.574 68.868 -0.048 0.000 1.498 621 T HN 0.794 nan 8.240 nan 0.000 0.494 622 D N -1.007 119.378 120.400 -0.025 0.000 2.957 622 D HA 0.193 4.833 4.640 -0.000 0.000 0.175 622 D C -0.671 175.450 176.300 -0.298 0.000 1.502 622 D CA 0.041 53.869 54.000 -0.286 0.000 1.524 622 D CB 0.171 40.449 40.800 -0.871 0.000 1.300 622 D HN 0.546 nan 8.370 nan 0.000 0.241 623 Y N 0.584 120.949 120.300 0.109 0.000 2.919 623 Y HA 0.708 5.258 4.550 -0.000 0.000 0.341 623 Y C -0.291 175.653 175.900 0.074 0.000 1.045 623 Y CA -1.028 57.117 58.100 0.075 0.000 1.218 623 Y CB 1.439 39.919 38.460 0.034 0.000 1.137 623 Y HN 0.099 nan 8.280 nan 0.000 0.577 624 S N 0.420 116.211 115.700 0.151 0.000 2.536 624 S HA 0.222 4.692 4.470 -0.000 0.000 0.271 624 S C 0.743 175.418 174.600 0.125 0.000 1.134 624 S CA -0.370 57.922 58.200 0.155 0.000 0.897 624 S CB 1.696 64.976 63.200 0.134 0.000 1.094 624 S HN 0.519 nan 8.310 nan 0.000 0.473 625 S N 2.907 118.754 115.700 0.245 0.000 2.537 625 S HA -0.090 4.380 4.470 -0.000 0.000 0.240 625 S C 1.818 176.616 174.600 0.330 0.000 0.981 625 S CA 1.541 59.975 58.200 0.390 0.000 0.948 625 S CB -0.894 62.598 63.200 0.488 0.000 0.759 625 S HN 1.142 nan 8.310 nan 0.000 0.531 626 V N 1.118 121.173 119.914 0.235 0.000 2.594 626 V HA -0.179 3.941 4.120 -0.000 0.000 0.253 626 V C 2.386 178.537 176.094 0.095 0.000 1.069 626 V CA 1.740 64.186 62.300 0.243 0.000 1.082 626 V CB -1.570 30.441 31.823 0.313 0.000 0.680 626 V HN 0.756 nan 8.190 nan 0.000 0.469 627 M N -1.023 118.568 119.600 -0.015 0.000 2.267 627 M HA -0.057 4.423 4.480 -0.000 0.000 0.263 627 M C 1.965 178.302 176.300 0.061 0.000 1.063 627 M CA 2.136 57.391 55.300 -0.075 0.000 1.090 627 M CB -1.056 31.453 32.600 -0.152 0.000 1.392 627 M HN 0.273 nan 8.290 nan 0.000 0.422 628 F N 1.484 121.589 119.950 0.259 0.000 2.456 628 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 628 F C 2.035 177.970 175.800 0.225 0.000 1.104 628 F CA 0.825 58.973 58.000 0.247 0.000 1.435 628 F CB -0.634 38.421 39.000 0.093 0.000 1.078 628 F HN 0.240 nan 8.300 nan 0.000 0.546 629 D N -1.097 119.502 120.400 0.331 0.000 2.146 629 D HA -0.185 4.455 4.640 -0.000 0.000 0.209 629 D C 2.023 178.353 176.300 0.048 0.000 0.973 629 D CA 1.018 55.161 54.000 0.238 0.000 0.860 629 D CB -0.837 40.142 40.800 0.298 0.000 1.015 629 D HN 0.245 nan 8.370 nan 0.000 0.465 630 Y N 2.175 122.235 120.300 -0.399 0.000 2.315 630 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 630 Y C 2.207 178.038 175.900 -0.116 0.000 1.154 630 Y CA 1.637 59.404 58.100 -0.555 0.000 1.229 630 Y CB -0.499 37.496 38.460 -0.775 0.000 0.980 630 Y HN -0.045 nan 8.280 nan 0.000 0.540 631 G N 0.161 109.002 108.800 0.067 0.000 2.498 631 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 631 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 631 G C 1.647 176.692 174.900 0.242 0.000 1.119 631 G CA 1.069 46.302 45.100 0.222 0.000 0.766 631 G HN 0.536 nan 8.290 nan 0.000 0.552 632 I N 0.170 120.843 120.570 0.173 0.000 2.454 632 I HA -0.117 4.053 4.170 -0.000 0.000 0.254 632 I C 2.267 178.480 176.117 0.160 0.000 1.156 632 I CA 0.673 62.124 61.300 0.252 0.000 1.433 632 I CB -0.061 38.042 38.000 0.171 0.000 1.082 632 I HN 0.143 nan 8.210 nan 0.000 0.432 633 L N 0.424 121.600 121.223 -0.077 0.000 2.492 633 L HA 0.001 4.341 4.340 -0.000 0.000 0.223 633 L C 0.634 177.407 176.870 -0.162 0.000 1.132 633 L CA 0.297 55.038 54.840 -0.166 0.000 0.850 633 L CB -0.366 41.484 42.059 -0.348 0.000 0.966 633 L HN 0.177 nan 8.230 nan 0.000 0.454 634 K N 0.704 121.035 120.400 -0.115 0.000 3.148 634 K HA -0.207 4.113 4.320 -0.000 0.000 0.267 634 K C -0.020 176.523 176.600 -0.095 0.000 0.996 634 K CA 0.475 56.710 56.287 -0.087 0.000 0.737 634 K CB -1.209 31.193 32.500 -0.164 0.000 1.308 634 K HN 0.280 nan 8.250 nan 0.000 0.470 635 R N -0.098 120.315 120.500 -0.145 0.000 2.873 635 R HA 0.410 4.750 4.340 -0.000 0.000 0.264 635 R C -2.567 173.740 176.300 0.011 0.000 1.026 635 R CA -2.207 53.860 56.100 -0.055 0.000 1.002 635 R CB 0.832 31.098 30.300 -0.057 0.000 1.174 635 R HN -0.139 nan 8.270 nan 0.000 0.488 636 P HA 0.034 nan 4.420 nan 0.000 0.267 636 P C -1.218 175.993 177.300 -0.147 0.000 1.205 636 P CA 0.104 63.139 63.100 -0.109 0.000 0.765 636 P CB 0.672 32.325 31.700 -0.079 0.000 0.828 637 Q N 1.936 121.508 119.800 -0.379 0.000 2.348 637 Q HA 0.631 4.971 4.340 -0.000 0.000 0.271 637 Q C -0.872 174.566 176.000 -0.936 0.000 1.067 637 Q CA -0.570 54.923 55.803 -0.517 0.000 0.839 637 Q CB 1.716 30.171 28.738 -0.472 0.000 1.354 637 Q HN 0.330 nan 8.270 nan 0.000 0.447 638 F N 0.299 119.782 119.950 -0.777 0.000 2.593 638 F HA 0.566 5.093 4.527 -0.000 0.000 0.320 638 F C -0.803 174.395 175.800 -1.004 0.000 1.060 638 F CA -0.814 56.819 58.000 -0.612 0.000 0.940 638 F CB 1.476 40.289 39.000 -0.312 0.000 1.268 638 F HN 0.380 nan 8.300 nan 0.000 0.475 639 F N 2.065 122.142 119.950 0.211 0.000 2.771 639 F HA 0.242 4.769 4.527 -0.000 0.000 0.365 639 F C -0.511 175.447 175.800 0.262 0.000 1.169 639 F CA -0.706 57.374 58.000 0.134 0.000 1.093 639 F CB 1.061 40.053 39.000 -0.013 0.000 1.363 639 F HN 0.334 nan 8.300 nan 0.000 0.496 640 F N 3.256 123.302 119.950 0.160 0.000 2.640 640 F HA 0.560 5.087 4.527 -0.000 0.000 0.354 640 F C 0.633 176.499 175.800 0.110 0.000 1.213 640 F CA -0.653 57.442 58.000 0.159 0.000 1.314 640 F CB -0.022 39.037 39.000 0.099 0.000 1.679 640 F HN 0.503 nan 8.300 nan 0.000 0.622 641 A N 4.567 127.394 122.820 0.011 0.000 2.981 641 A HA 0.063 4.383 4.320 -0.000 0.000 0.280 641 A C 0.589 178.031 177.584 -0.236 0.000 1.743 641 A CA -0.479 51.440 52.037 -0.196 0.000 1.430 641 A CB -1.139 17.916 19.000 0.093 0.000 1.085 641 A HN 0.939 nan 8.150 nan 0.000 0.597 642 Y N 0.389 120.403 120.300 -0.477 0.000 2.314 642 Y HA -0.017 4.533 4.550 -0.000 0.000 0.293 642 Y C 1.129 176.938 175.900 -0.152 0.000 1.129 642 Y CA 0.794 58.668 58.100 -0.375 0.000 1.201 642 Y CB -0.204 37.870 38.460 -0.644 0.000 0.999 642 Y HN 0.531 nan 8.280 nan 0.000 0.541 643 D N 0.432 120.579 120.400 -0.422 0.000 2.368 643 D HA -0.019 4.621 4.640 -0.000 0.000 0.218 643 D C 1.534 177.783 176.300 -0.086 0.000 1.112 643 D CA -0.182 53.722 54.000 -0.159 0.000 0.834 643 D CB -0.852 39.837 40.800 -0.184 0.000 0.953 643 D HN 0.571 nan 8.370 nan 0.000 0.505 644 I N 0.671 121.197 120.570 -0.075 0.000 2.597 644 I HA -0.347 3.823 4.170 -0.000 0.000 0.262 644 I C 0.456 176.557 176.117 -0.027 0.000 1.194 644 I CA 1.524 62.801 61.300 -0.037 0.000 1.437 644 I CB 0.200 38.217 38.000 0.029 0.000 1.096 644 I HN -0.140 nan 8.210 nan 0.000 0.451 645 D N 0.373 120.769 120.400 -0.007 0.000 2.120 645 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 645 D C 2.073 178.363 176.300 -0.016 0.000 0.972 645 D CA 0.881 54.876 54.000 -0.009 0.000 0.837 645 D CB -0.107 40.696 40.800 0.004 0.000 0.989 645 D HN 0.233 nan 8.370 nan 0.000 0.469 646 K N 0.033 120.434 120.400 0.002 0.000 2.059 646 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 646 K C 0.682 177.263 176.600 -0.031 0.000 1.050 646 K CA 0.916 57.200 56.287 -0.005 0.000 0.927 646 K CB -0.413 32.104 32.500 0.029 0.000 0.714 646 K HN 0.197 nan 8.250 nan 0.000 0.447 647 Y N 2.248 122.411 120.300 -0.229 0.000 3.355 647 Y HA -0.132 4.418 4.550 -0.000 0.000 0.377 647 Y C -0.242 175.454 175.900 -0.340 0.000 0.991 647 Y CA 0.513 58.405 58.100 -0.346 0.000 2.071 647 Y CB -1.123 37.000 38.460 -0.562 0.000 2.299 647 Y HN 0.214 nan 8.280 nan 0.000 0.406 648 D N -0.791 119.497 120.400 -0.186 0.000 3.110 648 D HA -0.256 4.384 4.640 -0.000 0.000 0.214 648 D C 0.947 177.158 176.300 -0.148 0.000 1.112 648 D CA 0.935 54.817 54.000 -0.196 0.000 0.927 648 D CB -0.760 39.874 40.800 -0.276 0.000 1.095 648 D HN 0.574 nan 8.370 nan 0.000 0.429 649 K N -2.659 117.675 120.400 -0.109 0.000 10.479 649 K HA -0.270 4.050 4.320 -0.000 0.000 0.489 649 K C 1.274 177.825 176.600 -0.082 0.000 0.452 649 K CA 2.129 58.370 56.287 -0.077 0.000 1.755 649 K CB -1.856 30.606 32.500 -0.063 0.000 0.798 649 K HN 0.298 nan 8.250 nan 0.000 1.199 650 G N 1.749 110.497 108.800 -0.087 0.000 3.936 650 G HA2 0.387 4.347 3.960 -0.000 0.000 0.296 650 G HA3 0.387 4.347 3.960 -0.000 0.000 0.296 650 G C 0.098 174.926 174.900 -0.120 0.000 1.121 650 G CA -0.167 44.887 45.100 -0.078 0.000 0.899 650 G HN 0.327 nan 8.290 nan 0.000 0.542 651 L N 0.415 121.517 121.223 -0.202 0.000 2.848 651 L HA -0.023 4.317 4.340 -0.000 0.000 0.286 651 L C 1.090 177.806 176.870 -0.257 0.000 1.150 651 L CA 0.336 54.999 54.840 -0.296 0.000 0.958 651 L CB 0.299 42.059 42.059 -0.497 0.000 1.322 651 L HN 0.255 nan 8.230 nan 0.000 0.469 652 R N 3.780 124.183 120.500 -0.161 0.000 2.427 652 R HA 0.162 4.502 4.340 -0.000 0.000 0.262 652 R C 1.489 177.735 176.300 -0.091 0.000 0.943 652 R CA 0.441 56.495 56.100 -0.077 0.000 1.081 652 R CB 0.334 30.610 30.300 -0.040 0.000 1.166 652 R HN 0.849 nan 8.270 nan 0.000 0.534 653 G N 0.542 109.241 108.800 -0.168 0.000 3.234 653 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.221 653 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.221 653 G C -0.343 174.615 174.900 0.096 0.000 1.229 653 G CA 0.190 45.214 45.100 -0.128 0.000 0.909 653 G HN 0.037 nan 8.290 nan 0.000 0.510 654 F N -1.417 118.449 119.950 -0.140 0.000 2.546 654 F HA 0.490 5.017 4.527 -0.000 0.000 0.320 654 F C 0.483 176.256 175.800 -0.045 0.000 1.076 654 F CA -2.452 55.510 58.000 -0.063 0.000 0.928 654 F CB 1.643 40.686 39.000 0.071 0.000 1.189 654 F HN 0.010 nan 8.300 nan 0.000 0.465 655 Y N 0.720 121.211 120.300 0.318 0.000 2.395 655 Y HA -0.001 4.549 4.550 -0.000 0.000 0.293 655 Y C 1.037 177.139 175.900 0.337 0.000 1.123 655 Y CA 0.544 58.790 58.100 0.243 0.000 1.227 655 Y CB -0.170 38.376 38.460 0.144 0.000 1.012 655 Y HN 0.436 nan 8.280 nan 0.000 0.552 656 M N -1.417 118.501 119.600 0.531 0.000 2.613 656 M HA 0.394 4.874 4.480 -0.000 0.000 0.301 656 M C -0.213 176.300 176.300 0.355 0.000 1.205 656 M CA -0.814 54.737 55.300 0.419 0.000 0.950 656 M CB 0.710 33.518 32.600 0.346 0.000 1.585 656 M HN -0.236 nan 8.290 nan 0.000 0.490 657 N N 1.007 119.871 118.700 0.272 0.000 2.663 657 N HA 0.060 4.800 4.740 -0.000 0.000 0.250 657 N C -0.126 175.525 175.510 0.235 0.000 1.129 657 N CA 0.021 53.211 53.050 0.233 0.000 0.995 657 N CB -0.226 38.357 38.487 0.161 0.000 1.324 657 N HN 0.841 nan 8.380 nan 0.000 0.512 658 Y N 3.005 123.414 120.300 0.181 0.000 2.151 658 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 658 Y C 1.891 177.821 175.900 0.050 0.000 1.166 658 Y CA 1.673 59.855 58.100 0.137 0.000 1.163 658 Y CB 0.163 38.800 38.460 0.295 0.000 0.974 658 Y HN 0.428 nan 8.280 nan 0.000 0.511 659 M N 0.031 119.785 119.600 0.256 0.000 2.358 659 M HA -0.137 4.343 4.480 -0.000 0.000 0.264 659 M C 1.572 177.895 176.300 0.038 0.000 1.064 659 M CA 1.511 56.899 55.300 0.147 0.000 1.093 659 M CB -0.346 32.334 32.600 0.133 0.000 1.401 659 M HN 0.381 nan 8.290 nan 0.000 0.440 660 E N -0.619 119.600 120.200 0.031 0.000 2.720 660 E HA 0.012 4.362 4.350 -0.000 0.000 0.260 660 E C -0.200 176.397 176.600 -0.005 0.000 0.967 660 E CA 0.336 56.749 56.400 0.022 0.000 1.055 660 E CB 0.181 29.914 29.700 0.054 0.000 2.411 660 E HN 0.363 nan 8.360 nan 0.000 0.570 661 D N 2.577 123.003 120.400 0.042 0.000 2.767 661 D HA 0.080 4.720 4.640 -0.000 0.000 0.231 661 D C 0.046 176.403 176.300 0.094 0.000 1.105 661 D CA 0.106 54.158 54.000 0.087 0.000 1.024 661 D CB -0.747 40.136 40.800 0.138 0.000 1.123 661 D HN 0.152 nan 8.370 nan 0.000 0.470 662 L N -3.300 117.869 121.223 -0.090 0.000 2.301 662 L HA 0.679 5.019 4.340 -0.000 0.000 0.264 662 L C -2.027 174.698 176.870 -0.242 0.000 1.016 662 L CA -2.539 52.151 54.840 -0.250 0.000 0.821 662 L CB 1.818 43.414 42.059 -0.772 0.000 1.346 662 L HN -0.326 nan 8.230 nan 0.000 0.429 663 P HA 0.143 nan 4.420 nan 0.000 0.237 663 P C 0.368 177.534 177.300 -0.223 0.000 1.178 663 P CA 0.526 63.470 63.100 -0.261 0.000 0.766 663 P CB 0.320 31.703 31.700 -0.529 0.000 0.876 664 G N -0.563 108.121 108.800 -0.193 0.000 2.727 664 G HA2 0.573 4.533 3.960 -0.000 0.000 0.289 664 G HA3 0.573 4.533 3.960 -0.000 0.000 0.289 664 G C -3.350 171.348 174.900 -0.336 0.000 1.418 664 G CA -1.598 43.193 45.100 -0.516 0.000 0.818 664 G HN -0.283 nan 8.290 nan 0.000 0.486 665 P HA 0.416 nan 4.420 nan 0.000 0.274 665 P C -0.450 176.898 177.300 0.081 0.000 1.231 665 P CA -0.349 62.671 63.100 -0.134 0.000 0.790 665 P CB 1.080 32.744 31.700 -0.059 0.000 0.951 666 I N 2.120 122.696 120.570 0.009 0.000 2.331 666 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 666 I C -0.219 175.920 176.117 0.036 0.000 0.998 666 I CA -0.511 60.866 61.300 0.128 0.000 1.267 666 I CB 0.299 38.370 38.000 0.118 0.000 1.386 666 I HN 0.275 nan 8.210 nan 0.000 0.476 667 Y N 3.393 123.850 120.300 0.260 0.000 2.377 667 Y HA 0.223 4.773 4.550 -0.000 0.000 0.339 667 Y C 1.384 177.470 175.900 0.310 0.000 1.011 667 Y CA -0.486 57.766 58.100 0.253 0.000 1.093 667 Y CB 2.055 40.642 38.460 0.211 0.000 1.201 667 Y HN 0.635 nan 8.280 nan 0.000 0.455 668 T N -2.539 112.246 114.554 0.386 0.000 3.023 668 T HA 0.036 4.386 4.350 -0.000 0.000 0.249 668 T C 0.312 175.255 174.700 0.404 0.000 1.050 668 T CA 0.003 62.288 62.100 0.308 0.000 1.088 668 T CB 0.168 69.148 68.868 0.187 0.000 0.946 668 T HN 0.587 nan 8.240 nan 0.000 0.480 669 E N 2.907 123.351 120.200 0.406 0.000 2.202 669 E HA 0.237 4.587 4.350 -0.000 0.000 0.272 669 E C -2.136 174.541 176.600 0.128 0.000 0.951 669 E CA -2.256 54.339 56.400 0.326 0.000 0.813 669 E CB 2.298 32.169 29.700 0.285 0.000 1.151 669 E HN -0.010 nan 8.360 nan 0.000 0.398 670 P HA -0.125 nan 4.420 nan 0.000 0.221 670 P C 0.758 177.598 177.300 -0.766 0.000 1.150 670 P CA 1.074 63.650 63.100 -0.873 0.000 0.800 670 P CB -0.040 31.003 31.700 -1.095 0.000 0.787 671 Y N 0.449 120.650 120.300 -0.165 0.000 2.373 671 Y HA 0.082 4.632 4.550 -0.000 0.000 0.293 671 Y C 2.887 178.682 175.900 -0.174 0.000 1.129 671 Y CA 1.304 59.312 58.100 -0.153 0.000 1.226 671 Y CB -1.532 36.889 38.460 -0.066 0.000 1.000 671 Y HN -0.018 nan 8.280 nan 0.000 0.549 672 G N -0.351 108.420 108.800 -0.048 0.000 2.430 672 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.216 672 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.216 672 G C 1.687 176.250 174.900 -0.561 0.000 1.146 672 G CA 0.266 45.325 45.100 -0.069 0.000 0.793 672 G HN 0.351 nan 8.290 nan 0.000 0.537 673 L N 0.583 121.186 121.223 -1.033 0.000 2.012 673 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 673 L C 3.322 179.720 176.870 -0.786 0.000 1.073 673 L CA 1.510 55.614 54.840 -1.228 0.000 0.748 673 L CB -0.340 41.069 42.059 -1.082 0.000 0.891 673 L HN 0.323 nan 8.230 nan 0.000 0.431 674 A N -0.103 122.374 122.820 -0.570 0.000 1.873 674 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 674 A C 2.206 179.619 177.584 -0.285 0.000 1.193 674 A CA 1.898 53.695 52.037 -0.399 0.000 0.629 674 A CB -0.466 18.380 19.000 -0.256 0.000 0.826 674 A HN 0.308 nan 8.150 nan 0.000 0.447 675 K N -0.363 119.919 120.400 -0.197 0.000 2.063 675 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 675 K C 1.893 178.436 176.600 -0.096 0.000 1.048 675 K CA 1.775 58.001 56.287 -0.101 0.000 0.928 675 K CB -0.540 31.938 32.500 -0.036 0.000 0.713 675 K HN 0.672 nan 8.250 nan 0.000 0.442 676 E N 0.759 120.873 120.200 -0.144 0.000 2.058 676 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 676 E C 1.769 178.334 176.600 -0.059 0.000 0.997 676 E CA 0.817 57.195 56.400 -0.038 0.000 0.801 676 E CB -0.126 29.586 29.700 0.020 0.000 0.746 676 E HN -0.016 nan 8.360 nan 0.000 0.450 677 L N 0.959 122.006 121.223 -0.294 0.000 2.189 677 L HA -0.184 4.156 4.340 -0.000 0.000 0.214 677 L C 2.096 178.920 176.870 -0.077 0.000 1.097 677 L CA 1.486 56.141 54.840 -0.307 0.000 0.764 677 L CB -1.079 40.605 42.059 -0.625 0.000 0.900 677 L HN 0.091 nan 8.230 nan 0.000 0.436 678 K N 0.274 120.657 120.400 -0.028 0.000 2.089 678 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 678 K C 0.930 177.623 176.600 0.154 0.000 1.048 678 K CA 1.222 57.560 56.287 0.084 0.000 0.926 678 K CB -0.215 32.307 32.500 0.037 0.000 0.714 678 K HN 0.246 nan 8.250 nan 0.000 0.448 679 N N 0.211 118.986 118.700 0.126 0.000 2.746 679 N HA 0.102 4.842 4.740 -0.000 0.000 0.250 679 N C 0.335 175.941 175.510 0.162 0.000 1.146 679 N CA -0.074 53.055 53.050 0.132 0.000 0.828 679 N CB 0.220 38.764 38.487 0.093 0.000 1.158 679 N HN 0.029 nan 8.380 nan 0.000 0.519 680 L N 0.707 122.053 121.223 0.206 0.000 2.012 680 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 680 L C 1.015 177.982 176.870 0.162 0.000 1.073 680 L CA 1.352 56.322 54.840 0.217 0.000 0.748 680 L CB -0.053 42.155 42.059 0.248 0.000 0.891 680 L HN 0.443 nan 8.230 nan 0.000 0.431 681 D N -0.178 120.294 120.400 0.121 0.000 2.158 681 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 681 D C 2.064 178.416 176.300 0.087 0.000 0.995 681 D CA 1.282 55.336 54.000 0.089 0.000 0.846 681 D CB -0.064 40.775 40.800 0.063 0.000 0.941 681 D HN 0.269 nan 8.370 nan 0.000 0.456 682 K N 0.619 121.077 120.400 0.096 0.000 2.148 682 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 682 K C 1.879 178.546 176.600 0.112 0.000 1.050 682 K CA 0.642 56.980 56.287 0.086 0.000 0.942 682 K CB 0.219 32.770 32.500 0.085 0.000 0.724 682 K HN -0.034 nan 8.250 nan 0.000 0.446 683 V N 0.958 120.976 119.914 0.173 0.000 2.307 683 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 683 V C 2.427 178.649 176.094 0.214 0.000 1.045 683 V CA 1.918 64.369 62.300 0.251 0.000 1.024 683 V CB -0.729 31.267 31.823 0.288 0.000 0.651 683 V HN 0.378 nan 8.190 nan 0.000 0.449 684 Q N 0.249 120.131 119.800 0.137 0.000 2.152 684 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 684 Q C 2.236 178.280 176.000 0.073 0.000 0.985 684 Q CA 2.053 57.913 55.803 0.096 0.000 0.863 684 Q CB -0.268 28.512 28.738 0.071 0.000 0.904 684 Q HN 0.722 nan 8.270 nan 0.000 0.422 685 Q N -0.722 119.110 119.800 0.052 0.000 2.020 685 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 685 Q C 2.253 178.230 176.000 -0.038 0.000 0.974 685 Q CA 1.354 57.164 55.803 0.012 0.000 0.829 685 Q CB -0.070 28.673 28.738 0.008 0.000 0.894 685 Q HN 0.490 nan 8.270 nan 0.000 0.433 686 Q N -0.441 119.306 119.800 -0.090 0.000 2.135 686 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 686 Q C 0.618 176.343 176.000 -0.459 0.000 0.981 686 Q CA 1.421 57.036 55.803 -0.313 0.000 0.856 686 Q CB 0.128 28.586 28.738 -0.468 0.000 0.902 686 Q HN 0.450 nan 8.270 nan 0.000 0.425 687 Y N -1.241 119.052 120.300 -0.011 0.000 2.555 687 Y HA 0.078 4.628 4.550 -0.000 0.000 0.259 687 Y C 1.733 177.625 175.900 -0.013 0.000 1.179 687 Y CA -0.392 57.694 58.100 -0.022 0.000 1.230 687 Y CB 0.473 38.896 38.460 -0.061 0.000 1.146 687 Y HN 0.041 nan 8.280 nan 0.000 0.526 688 Q N 1.274 121.121 119.800 0.078 0.000 2.061 688 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 688 Q C 1.863 177.899 176.000 0.059 0.000 0.984 688 Q CA 1.991 57.827 55.803 0.056 0.000 0.846 688 Q CB 0.008 28.760 28.738 0.023 0.000 0.902 688 Q HN 0.364 nan 8.270 nan 0.000 0.421 689 E N 0.270 120.497 120.200 0.045 0.000 2.049 689 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 689 E C 1.941 178.595 176.600 0.090 0.000 1.007 689 E CA 1.496 57.927 56.400 0.051 0.000 0.809 689 E CB -0.134 29.583 29.700 0.028 0.000 0.749 689 E HN 0.431 nan 8.360 nan 0.000 0.450 690 K N 0.220 120.695 120.400 0.124 0.000 2.103 690 K HA -0.016 4.304 4.320 -0.000 0.000 0.204 690 K C 2.351 179.057 176.600 0.176 0.000 1.052 690 K CA 0.600 56.981 56.287 0.156 0.000 0.945 690 K CB -0.101 32.515 32.500 0.193 0.000 0.722 690 K HN 0.124 nan 8.250 nan 0.000 0.443 691 I N 1.598 122.257 120.570 0.148 0.000 2.226 691 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 691 I C 1.619 177.870 176.117 0.222 0.000 1.100 691 I CA 1.225 62.616 61.300 0.151 0.000 1.374 691 I CB -0.288 37.761 38.000 0.081 0.000 1.057 691 I HN 0.147 nan 8.210 nan 0.000 0.413 692 D N 1.085 121.579 120.400 0.157 0.000 2.117 692 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 692 D C 2.271 178.692 176.300 0.202 0.000 0.982 692 D CA 1.505 55.597 54.000 0.155 0.000 0.828 692 D CB -0.183 40.664 40.800 0.078 0.000 0.967 692 D HN 0.317 nan 8.370 nan 0.000 0.464 693 A N 0.408 123.331 122.820 0.172 0.000 1.908 693 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 693 A C 2.137 179.823 177.584 0.170 0.000 1.181 693 A CA 1.077 53.196 52.037 0.136 0.000 0.627 693 A CB -1.038 18.035 19.000 0.121 0.000 0.818 693 A HN 0.253 nan 8.150 nan 0.000 0.445 694 F N -1.236 118.801 119.950 0.146 0.000 2.146 694 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 694 F C 2.135 178.094 175.800 0.265 0.000 1.096 694 F CA 1.868 60.024 58.000 0.260 0.000 1.275 694 F CB -0.360 38.788 39.000 0.246 0.000 1.008 694 F HN 0.394 nan 8.300 nan 0.000 0.480 695 Y N 0.768 121.233 120.300 0.274 0.000 2.293 695 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 695 Y C 2.005 177.907 175.900 0.003 0.000 1.137 695 Y CA 1.792 59.980 58.100 0.148 0.000 1.202 695 Y CB -0.527 38.009 38.460 0.126 0.000 0.990 695 Y HN 0.017 nan 8.280 nan 0.000 0.537 696 D N -0.055 120.382 120.400 0.061 0.000 2.117 696 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 696 D C 2.161 178.283 176.300 -0.297 0.000 0.982 696 D CA 1.254 55.204 54.000 -0.083 0.000 0.828 696 D CB -0.267 40.522 40.800 -0.019 0.000 0.967 696 D HN 0.337 nan 8.370 nan 0.000 0.464 697 R N -0.989 119.248 120.500 -0.440 0.000 2.093 697 R HA -0.018 4.322 4.340 -0.000 0.000 0.224 697 R C 1.217 176.892 176.300 -1.042 0.000 1.101 697 R CA 0.936 56.532 56.100 -0.839 0.000 0.979 697 R CB 0.081 29.641 30.300 -1.232 0.000 0.877 697 R HN 0.150 nan 8.270 nan 0.000 0.441 698 F N -2.548 117.132 119.950 -0.450 0.000 2.752 698 F HA 0.185 4.712 4.527 -0.000 0.000 0.310 698 F C 1.249 176.851 175.800 -0.329 0.000 1.097 698 F CA -0.456 57.277 58.000 -0.446 0.000 1.238 698 F CB 0.738 39.391 39.000 -0.578 0.000 1.061 698 F HN 0.003 nan 8.300 nan 0.000 0.591 699 C N -0.720 118.424 119.300 -0.260 0.000 3.491 699 C HA 0.157 4.617 4.460 -0.000 0.000 0.298 699 C C 2.483 177.144 174.990 -0.548 0.000 1.424 699 C CA 0.173 59.006 59.018 -0.309 0.000 1.772 699 C CB -1.079 26.530 27.740 -0.218 0.000 2.447 699 C HN 0.443 nan 8.230 nan 0.000 0.670 700 S N 1.351 116.702 115.700 -0.581 0.000 2.423 700 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 700 S C 1.526 175.983 174.600 -0.239 0.000 1.014 700 S CA 1.282 59.194 58.200 -0.480 0.000 0.965 700 S CB -0.598 62.412 63.200 -0.317 0.000 0.785 700 S HN 0.400 nan 8.310 nan 0.000 0.495 701 V N 2.112 121.900 119.914 -0.209 0.000 2.548 701 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 701 V C 0.667 176.694 176.094 -0.111 0.000 1.055 701 V CA 1.044 63.254 62.300 -0.150 0.000 1.065 701 V CB -0.746 30.980 31.823 -0.162 0.000 0.681 701 V HN 0.477 nan 8.190 nan 0.000 0.462 702 D N 1.429 121.774 120.400 -0.092 0.000 2.368 702 D HA -0.024 4.616 4.640 -0.000 0.000 0.268 702 D C 0.822 177.119 176.300 -0.006 0.000 1.298 702 D CA 0.212 54.190 54.000 -0.037 0.000 0.938 702 D CB 0.661 41.465 40.800 0.008 0.000 1.101 702 D HN 0.158 nan 8.370 nan 0.000 0.509 703 N N 1.306 119.997 118.700 -0.016 0.000 2.396 703 N HA -0.063 4.677 4.740 -0.000 0.000 0.180 703 N C 1.537 177.060 175.510 0.022 0.000 1.028 703 N CA 0.898 53.948 53.050 0.000 0.000 0.893 703 N CB 0.123 38.601 38.487 -0.015 0.000 0.967 703 N HN 0.692 nan 8.380 nan 0.000 0.440 704 G N 0.131 108.947 108.800 0.027 0.000 2.189 704 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.267 704 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.267 704 G C 0.772 175.688 174.900 0.027 0.000 0.975 704 G CA 0.753 45.876 45.100 0.038 0.000 0.644 704 G HN 0.434 nan 8.290 nan 0.000 0.537 705 K N -0.006 120.400 120.400 0.010 0.000 2.440 705 K HA 0.623 4.943 4.320 -0.000 0.000 0.206 705 K C 2.301 178.890 176.600 -0.018 0.000 1.025 705 K CA 0.447 56.731 56.287 -0.006 0.000 1.135 705 K CB 0.371 32.874 32.500 0.005 0.000 0.856 705 K HN 0.364 nan 8.250 nan 0.000 0.502 706 A N 0.798 123.615 122.820 -0.004 0.000 1.855 706 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 706 A C 2.029 179.621 177.584 0.012 0.000 1.191 706 A CA 1.750 53.795 52.037 0.014 0.000 0.613 706 A CB -0.384 18.636 19.000 0.034 0.000 0.829 706 A HN 0.221 nan 8.150 nan 0.000 0.442 707 S N -0.359 115.336 115.700 -0.007 0.000 2.382 707 S HA -0.242 4.228 4.470 -0.000 0.000 0.228 707 S C 2.062 176.398 174.600 -0.441 0.000 1.027 707 S CA 1.497 59.673 58.200 -0.040 0.000 0.991 707 S CB -0.374 62.897 63.200 0.119 0.000 0.823 707 S HN 0.736 nan 8.310 nan 0.000 0.469 708 Q N 0.211 119.612 119.800 -0.664 0.000 2.030 708 Q HA -0.221 4.119 4.340 -0.000 0.000 0.204 708 Q C 1.977 177.719 176.000 -0.429 0.000 0.986 708 Q CA 1.584 56.769 55.803 -1.030 0.000 0.843 708 Q CB -0.395 28.034 28.738 -0.514 0.000 0.904 708 Q HN 0.618 nan 8.270 nan 0.000 0.420 709 Y N 0.617 120.759 120.300 -0.263 0.000 2.081 709 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 709 Y C 2.008 177.833 175.900 -0.126 0.000 1.163 709 Y CA 1.932 59.942 58.100 -0.151 0.000 1.135 709 Y CB -0.133 38.259 38.460 -0.115 0.000 0.970 709 Y HN 0.222 nan 8.280 nan 0.000 0.498 710 I N -0.151 120.454 120.570 0.059 0.000 2.142 710 I HA -0.249 3.921 4.170 -0.000 0.000 0.240 710 I C 2.740 178.860 176.117 0.006 0.000 1.078 710 I CA 1.702 63.020 61.300 0.029 0.000 1.343 710 I CB -2.076 35.985 38.000 0.102 0.000 1.046 710 I HN 0.387 nan 8.210 nan 0.000 0.405 711 G N 0.790 109.619 108.800 0.049 0.000 2.469 711 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 711 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 711 G C 1.274 176.329 174.900 0.258 0.000 1.150 711 G CA 1.043 46.310 45.100 0.280 0.000 0.763 711 G HN 0.335 nan 8.290 nan 0.000 0.561 712 D N -0.246 120.222 120.400 0.114 0.000 2.183 712 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 712 D C 2.350 178.618 176.300 -0.052 0.000 0.969 712 D CA 0.225 54.286 54.000 0.102 0.000 0.842 712 D CB -0.189 40.619 40.800 0.013 0.000 0.957 712 D HN 0.274 nan 8.370 nan 0.000 0.484 713 L N 0.656 121.762 121.223 -0.194 0.000 2.046 713 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 713 L C 2.041 178.818 176.870 -0.155 0.000 1.077 713 L CA 1.341 56.037 54.840 -0.239 0.000 0.747 713 L CB -0.297 41.560 42.059 -0.336 0.000 0.896 713 L HN -0.041 nan 8.230 nan 0.000 0.432 714 I N -1.099 119.370 120.570 -0.167 0.000 2.179 714 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 714 I C 2.527 178.457 176.117 -0.312 0.000 1.088 714 I CA 1.551 62.633 61.300 -0.362 0.000 1.357 714 I CB -0.528 37.258 38.000 -0.357 0.000 1.051 714 I HN 0.440 nan 8.210 nan 0.000 0.409 715 H N 1.479 120.374 119.070 -0.291 0.000 2.352 715 H HA -0.224 4.332 4.556 -0.000 0.000 0.299 715 H C 2.218 177.444 175.328 -0.169 0.000 1.097 715 H CA 1.968 57.820 56.048 -0.326 0.000 1.311 715 H CB 0.002 29.355 29.762 -0.682 0.000 1.377 715 H HN 0.117 nan 8.280 nan 0.000 0.504 716 K N -0.263 120.039 120.400 -0.164 0.000 2.217 716 K HA -0.119 4.201 4.320 -0.000 0.000 0.202 716 K C 1.223 177.746 176.600 -0.129 0.000 1.051 716 K CA 1.364 57.562 56.287 -0.148 0.000 0.952 716 K CB 0.143 32.609 32.500 -0.055 0.000 0.736 716 K HN 0.341 nan 8.250 nan 0.000 0.453 717 D N 1.018 121.356 120.400 -0.102 0.000 2.149 717 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 717 D C 1.838 178.117 176.300 -0.034 0.000 0.972 717 D CA 1.163 55.161 54.000 -0.003 0.000 0.835 717 D CB 0.064 40.969 40.800 0.174 0.000 0.966 717 D HN 0.425 nan 8.370 nan 0.000 0.476 718 I N -1.626 118.860 120.570 -0.140 0.000 3.226 718 I HA 0.019 4.189 4.170 -0.000 0.000 0.277 718 I C 1.838 177.881 176.117 -0.123 0.000 1.243 718 I CA 0.340 61.556 61.300 -0.139 0.000 1.459 718 I CB -0.258 37.580 38.000 -0.271 0.000 1.093 718 I HN -0.197 nan 8.210 nan 0.000 0.453 719 K N 1.533 121.822 120.400 -0.185 0.000 2.057 719 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 719 K C 2.088 178.646 176.600 -0.070 0.000 1.049 719 K CA 1.602 57.807 56.287 -0.137 0.000 0.931 719 K CB -0.020 32.363 32.500 -0.195 0.000 0.714 719 K HN 0.401 nan 8.250 nan 0.000 0.440 720 E N 1.199 121.362 120.200 -0.063 0.000 2.017 720 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 720 E C 2.036 178.618 176.600 -0.030 0.000 0.997 720 E CA 1.319 57.698 56.400 -0.036 0.000 0.804 720 E CB -0.490 29.194 29.700 -0.027 0.000 0.757 720 E HN 0.417 nan 8.360 nan 0.000 0.448 721 Q N 0.196 119.976 119.800 -0.033 0.000 2.248 721 Q HA -0.135 4.205 4.340 -0.000 0.000 0.208 721 Q C 0.666 176.652 176.000 -0.024 0.000 0.984 721 Q CA 0.501 56.286 55.803 -0.031 0.000 0.875 721 Q CB -0.184 28.533 28.738 -0.035 0.000 0.910 721 Q HN 0.090 nan 8.270 nan 0.000 0.433 722 L N 1.907 123.118 121.223 -0.021 0.000 2.697 722 L HA 0.065 4.405 4.340 -0.000 0.000 0.239 722 L C -0.356 176.510 176.870 -0.006 0.000 1.430 722 L CA 1.193 56.028 54.840 -0.008 0.000 1.193 722 L CB -1.212 40.848 42.059 0.002 0.000 1.516 722 L HN 0.121 nan 8.230 nan 0.000 0.439 723 E N 0.000 120.194 120.200 -0.009 0.000 2.725 723 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 723 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 723 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 723 E HN 0.000 nan 8.360 nan 0.000 0.440