REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l7j_1_B DATA FIRST_RESID 313 DATA SEQUENCE AFKVNQFRKT LRHVKNIVLR RKNKERSLYD LTDKEDNVKP KTIVFESFGG DATA SEQUENCE KNYSDSPKYI YEYMQKYYPN YRYIWSFKNP DKNVVPGSAE KVKRNSAEYY DATA SEQUENCE QAYSEASHWV SNARTPLYLN KKENQTYIQT WNGTPLKRLA NDMKVVRMPG DATA SEQUENCE TTTPKYKRNF NRETSRWDYL ISPNRYSTEI FRSAFWMDEE RILEIGYPRN DATA SEQUENCE DVLVNRANDQ EYLDEIRTHL NLPSDKKVIM 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 EH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 313 A HA 0.000 nan 4.320 nan 0.000 0.244 313 A C 0.000 177.628 177.584 0.073 0.000 1.274 313 A CA 0.000 52.070 52.037 0.055 0.000 0.836 313 A CB 0.000 19.025 19.000 0.042 0.000 0.831 314 F N 2.255 122.183 119.950 -0.037 0.000 2.580 314 F HA 0.104 4.632 4.527 0.000 0.000 0.398 314 F C 1.034 176.818 175.800 -0.027 0.000 1.023 314 F CA 1.360 59.333 58.000 -0.045 0.000 1.188 314 F CB 0.515 39.467 39.000 -0.080 0.000 1.005 314 F HN 0.492 nan 8.300 nan 0.000 0.546 315 K N 6.788 126.984 120.400 -0.340 0.000 2.231 315 K HA 0.139 4.459 4.320 0.000 0.000 0.275 315 K C 0.877 177.429 176.600 -0.081 0.000 1.105 315 K CA -0.232 55.962 56.287 -0.154 0.000 0.931 315 K CB 0.870 33.275 32.500 -0.157 0.000 1.296 315 K HN 0.714 nan 8.250 nan 0.000 0.446 316 V N 3.637 123.656 119.914 0.175 0.000 2.453 316 V HA -0.208 3.912 4.120 0.000 0.000 0.247 316 V C 1.357 177.591 176.094 0.232 0.000 1.048 316 V CA 1.626 64.121 62.300 0.325 0.000 1.049 316 V CB -0.171 31.824 31.823 0.287 0.000 0.672 316 V HN 0.675 nan 8.190 nan 0.000 0.457 317 N N 0.505 119.275 118.700 0.118 0.000 2.084 317 N HA -0.229 4.511 4.740 0.000 0.000 0.190 317 N C 1.883 177.424 175.510 0.053 0.000 1.030 317 N CA 2.211 55.306 53.050 0.074 0.000 0.849 317 N CB -0.575 37.931 38.487 0.032 0.000 1.012 317 N HN 0.805 nan 8.380 nan 0.000 0.423 318 Q N -0.152 119.662 119.800 0.023 0.000 2.045 318 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 318 Q C 2.009 178.029 176.000 0.034 0.000 0.991 318 Q CA 1.435 57.233 55.803 -0.009 0.000 0.851 318 Q CB -0.354 28.352 28.738 -0.054 0.000 0.911 318 Q HN 0.319 nan 8.270 nan 0.000 0.418 319 F N 1.393 121.306 119.950 -0.062 0.000 2.063 319 F HA -0.262 4.265 4.527 0.000 0.000 0.298 319 F C 2.202 178.029 175.800 0.044 0.000 1.109 319 F CA 2.100 60.106 58.000 0.009 0.000 1.212 319 F CB -0.261 38.834 39.000 0.158 0.000 0.973 319 F HN 0.043 nan 8.300 nan 0.000 0.480 320 R N 0.425 120.929 120.500 0.006 0.000 2.091 320 R HA -0.176 4.164 4.340 0.000 0.000 0.238 320 R C 2.177 178.389 176.300 -0.147 0.000 1.136 320 R CA 1.921 57.955 56.100 -0.110 0.000 0.959 320 R CB -0.497 29.827 30.300 0.041 0.000 0.856 320 R HN 0.390 nan 8.270 nan 0.000 0.437 321 K N -0.229 120.116 120.400 -0.091 0.000 2.097 321 K HA -0.037 4.283 4.320 0.000 0.000 0.205 321 K C 2.112 178.661 176.600 -0.085 0.000 1.050 321 K CA 1.519 57.760 56.287 -0.077 0.000 0.938 321 K CB -0.178 32.279 32.500 -0.071 0.000 0.718 321 K HN 0.107 nan 8.250 nan 0.000 0.442 322 T N 2.082 116.560 114.554 -0.127 0.000 2.746 322 T HA -0.108 4.242 4.350 0.000 0.000 0.267 322 T C 1.800 176.421 174.700 -0.132 0.000 1.039 322 T CA 1.006 63.043 62.100 -0.105 0.000 1.142 322 T CB -0.145 68.659 68.868 -0.108 0.000 0.866 322 T HN -0.023 nan 8.240 nan 0.000 0.444 323 L N 0.793 121.839 121.223 -0.295 0.000 2.046 323 L HA 0.052 4.392 4.340 0.000 0.000 0.208 323 L C 2.546 179.337 176.870 -0.131 0.000 1.077 323 L CA 1.587 56.275 54.840 -0.254 0.000 0.747 323 L CB -0.756 41.073 42.059 -0.383 0.000 0.896 323 L HN 0.118 nan 8.230 nan 0.000 0.432 324 R N -1.797 118.640 120.500 -0.104 0.000 2.096 324 R HA -0.214 4.126 4.340 0.000 0.000 0.235 324 R C 2.409 178.695 176.300 -0.024 0.000 1.127 324 R CA 1.332 57.399 56.100 -0.055 0.000 0.968 324 R CB -0.180 30.097 30.300 -0.038 0.000 0.861 324 R HN 0.452 nan 8.270 nan 0.000 0.440 325 H N -0.734 118.279 119.070 -0.096 0.000 2.363 325 H HA 0.012 4.568 4.556 0.000 0.000 0.301 325 H C 1.763 177.050 175.328 -0.068 0.000 1.074 325 H CA 1.672 57.672 56.048 -0.080 0.000 1.354 325 H CB -0.048 29.667 29.762 -0.078 0.000 1.397 325 H HN -0.006 nan 8.280 nan 0.000 0.516 326 V N 0.970 120.832 119.914 -0.087 0.000 2.392 326 V HA -0.257 3.863 4.120 0.000 0.000 0.249 326 V C 2.523 178.531 176.094 -0.144 0.000 1.059 326 V CA 2.206 64.430 62.300 -0.125 0.000 1.051 326 V CB -0.499 31.288 31.823 -0.060 0.000 0.658 326 V HN 0.445 nan 8.190 nan 0.000 0.455 327 K N 0.155 120.486 120.400 -0.116 0.000 1.985 327 K HA -0.230 4.090 4.320 0.000 0.000 0.210 327 K C 2.070 178.601 176.600 -0.115 0.000 1.047 327 K CA 1.999 58.229 56.287 -0.095 0.000 0.932 327 K CB -0.227 32.230 32.500 -0.073 0.000 0.716 327 K HN 0.424 nan 8.250 nan 0.000 0.439 328 N N 1.054 119.668 118.700 -0.144 0.000 2.069 328 N HA -0.188 4.552 4.740 0.000 0.000 0.191 328 N C 1.881 177.283 175.510 -0.180 0.000 1.031 328 N CA 1.224 54.185 53.050 -0.148 0.000 0.852 328 N CB -0.373 38.027 38.487 -0.146 0.000 1.018 328 N HN 0.164 nan 8.380 nan 0.000 0.423 329 I N 0.520 120.917 120.570 -0.289 0.000 2.163 329 I HA -0.202 3.969 4.170 0.000 0.000 0.243 329 I C 2.074 178.110 176.117 -0.134 0.000 1.085 329 I CA 0.815 61.968 61.300 -0.246 0.000 1.347 329 I CB -0.177 37.620 38.000 -0.338 0.000 1.044 329 I HN -0.096 nan 8.210 nan 0.000 0.408 330 V N 0.009 119.852 119.914 -0.117 0.000 2.453 330 V HA -0.184 3.936 4.120 0.000 0.000 0.247 330 V C 2.058 178.117 176.094 -0.059 0.000 1.048 330 V CA 1.259 63.515 62.300 -0.073 0.000 1.049 330 V CB -0.426 31.361 31.823 -0.060 0.000 0.672 330 V HN 0.334 nan 8.190 nan 0.000 0.457 331 L N -0.534 120.651 121.223 -0.064 0.000 2.599 331 L HA 0.146 4.486 4.340 0.000 0.000 0.230 331 L C 1.072 177.916 176.870 -0.044 0.000 1.141 331 L CA 0.243 55.054 54.840 -0.048 0.000 0.877 331 L CB -0.388 41.643 42.059 -0.047 0.000 1.009 331 L HN 0.347 nan 8.230 nan 0.000 0.447 332 R N 0.238 120.706 120.500 -0.052 0.000 3.416 332 R HA -0.182 4.158 4.340 0.000 0.000 0.263 332 R C -0.119 176.157 176.300 -0.040 0.000 1.053 332 R CA 0.202 56.276 56.100 -0.043 0.000 0.705 332 R CB -1.240 29.043 30.300 -0.030 0.000 1.124 332 R HN 0.179 nan 8.270 nan 0.000 0.444 333 R N 0.725 121.195 120.500 -0.051 0.000 2.490 333 R HA 0.107 4.447 4.340 0.000 0.000 0.280 333 R C 1.249 177.524 176.300 -0.041 0.000 1.077 333 R CA -0.069 56.004 56.100 -0.046 0.000 1.065 333 R CB 0.497 30.763 30.300 -0.056 0.000 1.003 333 R HN 0.103 nan 8.270 nan 0.000 0.470 334 K N 1.399 121.779 120.400 -0.033 0.000 2.209 334 K HA -0.077 4.243 4.320 0.000 0.000 0.204 334 K C 0.505 177.090 176.600 -0.025 0.000 1.048 334 K CA 1.119 57.392 56.287 -0.023 0.000 0.940 334 K CB 0.191 32.678 32.500 -0.021 0.000 0.729 334 K HN 0.399 nan 8.250 nan 0.000 0.451 335 N N 1.333 120.005 118.700 -0.047 0.000 2.521 335 N HA -0.092 4.648 4.740 0.000 0.000 0.188 335 N C 0.839 176.314 175.510 -0.059 0.000 1.146 335 N CA 0.571 53.581 53.050 -0.066 0.000 0.893 335 N CB 0.153 38.582 38.487 -0.096 0.000 0.975 335 N HN 0.367 nan 8.380 nan 0.000 0.451 336 K N 0.502 120.875 120.400 -0.045 0.000 2.127 336 K HA -0.153 4.167 4.320 0.000 0.000 0.208 336 K C 1.178 177.807 176.600 0.049 0.000 1.047 336 K CA 1.106 57.377 56.287 -0.028 0.000 0.927 336 K CB -0.044 32.415 32.500 -0.069 0.000 0.716 336 K HN -0.056 nan 8.250 nan 0.000 0.450 337 E N 1.030 121.235 120.200 0.008 0.000 2.110 337 E HA -0.166 4.184 4.350 0.000 0.000 0.193 337 E C 2.117 178.528 176.600 -0.315 0.000 0.988 337 E CA 1.124 57.512 56.400 -0.019 0.000 0.804 337 E CB -0.148 29.620 29.700 0.114 0.000 0.745 337 E HN 0.440 nan 8.360 nan 0.000 0.458 338 R N 0.830 121.087 120.500 -0.406 0.000 2.066 338 R HA -0.104 4.237 4.340 0.000 0.000 0.232 338 R C 2.453 178.619 176.300 -0.224 0.000 1.131 338 R CA 1.945 57.670 56.100 -0.625 0.000 0.955 338 R CB -0.129 29.964 30.300 -0.344 0.000 0.851 338 R HN 0.167 nan 8.270 nan 0.000 0.432 339 S N 0.790 116.454 115.700 -0.061 0.000 2.383 339 S HA -0.146 4.324 4.470 0.000 0.000 0.227 339 S C 1.932 176.497 174.600 -0.058 0.000 1.026 339 S CA 0.969 59.191 58.200 0.037 0.000 0.981 339 S CB -0.578 62.722 63.200 0.167 0.000 0.818 339 S HN 0.336 nan 8.310 nan 0.000 0.472 340 L N 1.229 122.408 121.223 -0.075 0.000 2.013 340 L HA -0.110 4.230 4.340 0.000 0.000 0.212 340 L C 2.259 179.005 176.870 -0.207 0.000 1.073 340 L CA 1.919 56.528 54.840 -0.386 0.000 0.753 340 L CB -1.303 40.692 42.059 -0.108 0.000 0.890 340 L HN 0.413 nan 8.230 nan 0.000 0.432 341 Y N 0.377 120.525 120.300 -0.254 0.000 2.070 341 Y HA -0.282 4.268 4.550 0.000 0.000 0.280 341 Y C 2.392 178.214 175.900 -0.130 0.000 1.148 341 Y CA 2.158 60.140 58.100 -0.198 0.000 1.125 341 Y CB -0.848 37.393 38.460 -0.365 0.000 0.975 341 Y HN 0.396 nan 8.280 nan 0.000 0.492 342 D N 0.234 120.430 120.400 -0.340 0.000 2.190 342 D HA -0.212 4.428 4.640 0.000 0.000 0.200 342 D C 2.184 178.313 176.300 -0.285 0.000 0.992 342 D CA 1.321 55.113 54.000 -0.347 0.000 0.854 342 D CB -0.367 40.370 40.800 -0.106 0.000 0.936 342 D HN 0.520 nan 8.370 nan 0.000 0.462 343 L N -0.511 120.562 121.223 -0.250 0.000 2.209 343 L HA -0.033 4.307 4.340 0.000 0.000 0.207 343 L C 2.038 178.792 176.870 -0.194 0.000 1.094 343 L CA 1.672 56.387 54.840 -0.209 0.000 0.790 343 L CB -0.250 41.654 42.059 -0.257 0.000 0.932 343 L HN 0.221 nan 8.230 nan 0.000 0.447 344 T N -5.226 109.200 114.554 -0.213 0.000 2.990 344 T HA -0.017 4.333 4.350 0.000 0.000 0.249 344 T C 0.720 175.327 174.700 -0.155 0.000 1.039 344 T CA -0.320 61.686 62.100 -0.157 0.000 1.036 344 T CB -0.203 68.592 68.868 -0.121 0.000 0.994 344 T HN 0.039 nan 8.240 nan 0.000 0.489 345 D N 3.251 123.501 120.400 -0.250 0.000 2.659 345 D HA 0.026 4.666 4.640 0.000 0.000 0.264 345 D C -0.050 176.172 176.300 -0.130 0.000 1.329 345 D CA 0.578 54.440 54.000 -0.231 0.000 0.963 345 D CB 0.239 40.765 40.800 -0.456 0.000 1.136 345 D HN 0.504 nan 8.370 nan 0.000 0.554 346 K N 2.851 123.208 120.400 -0.072 0.000 2.095 346 K HA 0.167 4.487 4.320 0.000 0.000 0.252 346 K C 0.906 177.483 176.600 -0.038 0.000 0.977 346 K CA -0.741 55.513 56.287 -0.054 0.000 0.900 346 K CB 1.379 33.854 32.500 -0.041 0.000 1.060 346 K HN 0.262 nan 8.250 nan 0.000 0.449 347 E N 0.887 121.063 120.200 -0.040 0.000 2.268 347 E HA -0.172 4.178 4.350 0.000 0.000 0.195 347 E C 0.218 176.802 176.600 -0.027 0.000 0.995 347 E CA 1.112 57.491 56.400 -0.036 0.000 0.836 347 E CB 0.236 29.911 29.700 -0.042 0.000 0.763 347 E HN 0.428 nan 8.360 nan 0.000 0.491 348 D N -0.479 119.907 120.400 -0.022 0.000 2.328 348 D HA 0.014 4.654 4.640 0.000 0.000 0.226 348 D C 0.540 176.835 176.300 -0.007 0.000 1.066 348 D CA 0.232 54.222 54.000 -0.015 0.000 0.861 348 D CB -0.056 40.735 40.800 -0.016 0.000 0.912 348 D HN 0.289 nan 8.370 nan 0.000 0.521 349 N N -0.589 118.110 118.700 -0.001 0.000 2.446 349 N HA -0.009 4.731 4.740 0.000 0.000 0.179 349 N C 0.172 175.691 175.510 0.016 0.000 1.054 349 N CA -0.022 53.037 53.050 0.014 0.000 0.905 349 N CB 0.871 39.377 38.487 0.032 0.000 0.973 349 N HN -0.098 nan 8.380 nan 0.000 0.448 350 V N 2.476 122.393 119.914 0.005 0.000 2.479 350 V HA 0.017 4.137 4.120 0.000 0.000 0.281 350 V C 0.036 176.122 176.094 -0.013 0.000 1.031 350 V CA 0.368 62.666 62.300 -0.004 0.000 1.038 350 V CB 0.689 32.495 31.823 -0.029 0.000 0.981 350 V HN 0.131 nan 8.190 nan 0.000 0.478 351 K N 7.140 127.531 120.400 -0.014 0.000 2.263 351 K HA 0.339 4.659 4.320 0.000 0.000 0.272 351 K C -1.884 174.691 176.600 -0.042 0.000 1.033 351 K CA -1.619 54.656 56.287 -0.020 0.000 0.884 351 K CB 1.541 34.034 32.500 -0.012 0.000 1.107 351 K HN 0.295 nan 8.250 nan 0.000 0.460 352 P HA -0.268 nan 4.420 nan 0.000 0.217 352 P C 0.177 177.392 177.300 -0.141 0.000 1.148 352 P CA 1.400 64.458 63.100 -0.070 0.000 0.834 352 P CB 0.134 31.800 31.700 -0.056 0.000 0.783 353 K N -2.362 117.950 120.400 -0.147 0.000 2.437 353 K HA 0.188 4.508 4.320 0.000 0.000 0.198 353 K C -0.096 176.363 176.600 -0.236 0.000 1.024 353 K CA 0.081 56.205 56.287 -0.272 0.000 1.148 353 K CB -0.265 32.185 32.500 -0.083 0.000 0.860 353 K HN -0.113 nan 8.250 nan 0.000 0.515 354 T N 1.968 116.426 114.554 -0.159 0.000 2.829 354 T HA 0.519 4.869 4.350 0.000 0.000 0.282 354 T C -0.536 174.077 174.700 -0.145 0.000 0.990 354 T CA -0.485 61.533 62.100 -0.137 0.000 1.028 354 T CB 1.002 69.823 68.868 -0.078 0.000 0.951 354 T HN 0.139 nan 8.240 nan 0.000 0.460 355 I N 3.209 123.678 120.570 -0.167 0.000 2.512 355 I HA 0.343 4.513 4.170 0.000 0.000 0.287 355 I C -0.209 175.782 176.117 -0.210 0.000 1.069 355 I CA -1.228 59.972 61.300 -0.166 0.000 1.056 355 I CB 2.011 39.931 38.000 -0.132 0.000 1.229 355 I HN 0.356 nan 8.210 nan 0.000 0.429 356 V N 2.545 122.212 119.914 -0.411 0.000 2.607 356 V HA 0.556 4.676 4.120 0.000 0.000 0.289 356 V C -0.649 174.936 176.094 -0.848 0.000 1.053 356 V CA -0.409 61.524 62.300 -0.612 0.000 0.996 356 V CB 0.981 32.170 31.823 -1.056 0.000 0.995 356 V HN 0.425 nan 8.190 nan 0.000 0.476 357 F N 1.676 121.125 119.950 -0.836 0.000 2.532 357 F HA 0.754 5.281 4.527 0.000 0.000 0.321 357 F C 0.121 175.242 175.800 -1.131 0.000 1.089 357 F CA -0.410 56.881 58.000 -1.182 0.000 0.926 357 F CB 2.110 39.760 39.000 -2.249 0.000 1.168 357 F HN 0.750 nan 8.300 nan 0.000 0.459 358 E N 1.285 121.134 120.200 -0.586 0.000 2.343 358 E HA 0.584 4.934 4.350 0.000 0.000 0.278 358 E C -1.687 174.826 176.600 -0.146 0.000 0.910 358 E CA -0.697 55.519 56.400 -0.307 0.000 0.757 358 E CB 1.928 31.533 29.700 -0.158 0.000 1.218 358 E HN 0.573 nan 8.360 nan 0.000 0.435 359 S N 2.622 118.346 115.700 0.040 0.000 2.521 359 S HA 0.519 4.989 4.470 0.000 0.000 0.295 359 S C -0.375 174.237 174.600 0.020 0.000 1.098 359 S CA -0.537 57.623 58.200 -0.066 0.000 0.999 359 S CB 0.440 63.614 63.200 -0.044 0.000 1.034 359 S HN 0.626 nan 8.310 nan 0.000 0.483 360 F N 1.349 121.315 119.950 0.027 0.000 3.004 360 F HA -0.097 4.430 4.527 0.000 0.000 0.264 360 F C 1.565 177.376 175.800 0.017 0.000 0.979 360 F CA 1.288 59.292 58.000 0.007 0.000 0.896 360 F CB -1.832 37.175 39.000 0.011 0.000 0.813 360 F HN 1.545 nan 8.300 nan 0.000 0.804 361 G N -1.008 107.868 108.800 0.127 0.000 2.198 361 G HA2 0.185 4.145 3.960 0.000 0.000 0.260 361 G HA3 0.185 4.145 3.960 0.000 0.000 0.260 361 G C 1.258 176.197 174.900 0.065 0.000 1.025 361 G CA 0.952 46.096 45.100 0.074 0.000 0.769 361 G HN 2.330 nan 8.290 nan 0.000 0.507 362 G N -0.517 108.333 108.800 0.083 0.000 2.212 362 G HA2 -0.120 3.840 3.960 0.000 0.000 0.255 362 G HA3 -0.120 3.840 3.960 0.000 0.000 0.255 362 G C 0.912 175.935 174.900 0.205 0.000 1.062 362 G CA 1.426 46.582 45.100 0.093 0.000 0.815 362 G HN 1.858 nan 8.290 nan 0.000 0.497 363 K N -1.352 119.184 120.400 0.227 0.000 2.242 363 K HA 0.226 4.546 4.320 0.000 0.000 0.200 363 K C 0.677 177.429 176.600 0.253 0.000 1.050 363 K CA 0.686 57.087 56.287 0.191 0.000 0.981 363 K CB 0.283 32.849 32.500 0.110 0.000 0.795 363 K HN 0.259 nan 8.250 nan 0.000 0.477 364 N N -0.352 118.559 118.700 0.352 0.000 2.321 364 N HA 0.159 4.899 4.740 0.000 0.000 0.290 364 N C -2.124 173.681 175.510 0.492 0.000 1.212 364 N CA -0.735 52.511 53.050 0.327 0.000 0.767 364 N CB 1.261 39.914 38.487 0.278 0.000 1.494 364 N HN 0.133 nan 8.380 nan 0.000 0.479 365 Y N 1.497 121.895 120.300 0.164 0.000 2.518 365 Y HA 0.533 5.083 4.550 0.000 0.000 0.344 365 Y C -0.190 175.663 175.900 -0.078 0.000 0.982 365 Y CA -0.269 57.787 58.100 -0.073 0.000 1.234 365 Y CB -0.310 37.967 38.460 -0.304 0.000 1.114 365 Y HN 0.589 nan 8.280 nan 0.000 0.515 366 S N 2.832 118.346 115.700 -0.309 0.000 2.669 366 S HA 0.550 5.020 4.470 0.000 0.000 0.266 366 S C -0.758 173.823 174.600 -0.033 0.000 1.149 366 S CA -0.406 57.677 58.200 -0.196 0.000 0.842 366 S CB 1.304 64.532 63.200 0.048 0.000 1.160 366 S HN 0.734 nan 8.310 nan 0.000 0.487 367 D N -0.091 120.369 120.400 0.100 0.000 3.831 367 D HA -0.181 4.459 4.640 0.000 0.000 0.276 367 D C 1.124 177.571 176.300 0.245 0.000 2.100 367 D CA 1.674 55.770 54.000 0.161 0.000 1.140 367 D CB -1.176 39.610 40.800 -0.023 0.000 0.949 367 D HN 0.702 nan 8.370 nan 0.000 1.144 368 S N -0.713 115.081 115.700 0.157 0.000 2.382 368 S HA -0.055 4.416 4.470 0.000 0.000 0.228 368 S C -1.349 173.425 174.600 0.291 0.000 1.027 368 S CA 1.623 59.966 58.200 0.238 0.000 0.991 368 S CB -0.639 62.654 63.200 0.156 0.000 0.823 368 S HN 0.405 nan 8.310 nan 0.000 0.469 369 P HA -0.080 nan 4.420 nan 0.000 0.219 369 P C 1.380 178.993 177.300 0.521 0.000 1.150 369 P CA 0.956 64.294 63.100 0.397 0.000 0.814 369 P CB -0.016 31.845 31.700 0.268 0.000 0.787 370 K N -0.546 120.062 120.400 0.347 0.000 2.032 370 K HA -0.193 4.127 4.320 0.000 0.000 0.209 370 K C 1.697 178.294 176.600 -0.005 0.000 1.048 370 K CA 1.626 57.876 56.287 -0.062 0.000 0.927 370 K CB -0.594 31.474 32.500 -0.720 0.000 0.712 370 K HN 0.116 nan 8.250 nan 0.000 0.441 371 Y N 0.520 120.905 120.300 0.142 0.000 2.457 371 Y HA 0.008 4.558 4.550 0.000 0.000 0.292 371 Y C 1.981 178.008 175.900 0.212 0.000 1.125 371 Y CA 0.558 58.748 58.100 0.151 0.000 1.254 371 Y CB 0.103 38.638 38.460 0.126 0.000 1.012 371 Y HN 0.026 nan 8.280 nan 0.000 0.555 372 I N -1.473 119.343 120.570 0.411 0.000 2.233 372 I HA -0.299 3.871 4.170 0.000 0.000 0.243 372 I C 2.250 178.618 176.117 0.420 0.000 1.093 372 I CA 1.139 62.693 61.300 0.423 0.000 1.380 372 I CB -0.413 37.887 38.000 0.500 0.000 1.067 372 I HN 0.186 nan 8.210 nan 0.000 0.413 373 Y N 2.198 122.576 120.300 0.130 0.000 2.097 373 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 373 Y C 2.370 178.267 175.900 -0.005 0.000 1.152 373 Y CA 1.786 59.790 58.100 -0.160 0.000 1.136 373 Y CB -0.501 37.788 38.460 -0.285 0.000 0.975 373 Y HN 0.164 nan 8.280 nan 0.000 0.498 374 E N -1.389 118.703 120.200 -0.180 0.000 2.209 374 E HA -0.270 4.080 4.350 0.000 0.000 0.196 374 E C 1.879 178.430 176.600 -0.081 0.000 0.993 374 E CA 1.344 57.587 56.400 -0.261 0.000 0.819 374 E CB -0.431 29.220 29.700 -0.082 0.000 0.745 374 E HN 0.721 nan 8.360 nan 0.000 0.477 375 Y N 0.587 120.885 120.300 -0.004 0.000 2.206 375 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 375 Y C 2.054 178.023 175.900 0.115 0.000 1.123 375 Y CA 1.346 59.502 58.100 0.092 0.000 1.142 375 Y CB 0.041 38.574 38.460 0.122 0.000 1.006 375 Y HN -0.085 nan 8.280 nan 0.000 0.518 376 M N -0.064 119.670 119.600 0.224 0.000 2.296 376 M HA -0.201 4.279 4.480 0.000 0.000 0.265 376 M C 1.927 178.192 176.300 -0.057 0.000 1.064 376 M CA 1.114 56.576 55.300 0.269 0.000 1.109 376 M CB -0.301 32.667 32.600 0.614 0.000 1.396 376 M HN 0.300 nan 8.290 nan 0.000 0.430 377 Q N 0.632 120.206 119.800 -0.377 0.000 2.170 377 Q HA -0.148 4.192 4.340 0.000 0.000 0.203 377 Q C 1.889 177.698 176.000 -0.318 0.000 0.976 377 Q CA 1.437 56.956 55.803 -0.475 0.000 0.858 377 Q CB -0.235 28.106 28.738 -0.662 0.000 0.907 377 Q HN 0.544 nan 8.270 nan 0.000 0.433 378 K N -0.722 119.492 120.400 -0.310 0.000 2.067 378 K HA -0.058 4.263 4.320 0.000 0.000 0.203 378 K C 1.259 177.505 176.600 -0.590 0.000 1.048 378 K CA 0.729 56.772 56.287 -0.408 0.000 0.954 378 K CB 0.200 32.473 32.500 -0.379 0.000 0.737 378 K HN 0.158 nan 8.250 nan 0.000 0.444 379 Y N -1.737 118.156 120.300 -0.678 0.000 2.449 379 Y HA 0.100 4.650 4.550 0.000 0.000 0.254 379 Y C -0.210 175.067 175.900 -1.037 0.000 1.140 379 Y CA -0.387 57.157 58.100 -0.926 0.000 1.272 379 Y CB 0.785 38.455 38.460 -1.316 0.000 1.114 379 Y HN -0.019 nan 8.280 nan 0.000 0.525 380 Y N -1.334 118.894 120.300 -0.121 0.000 2.558 380 Y HA 0.333 4.883 4.550 0.000 0.000 0.316 380 Y C -2.358 173.477 175.900 -0.108 0.000 0.967 380 Y CA -3.299 54.689 58.100 -0.186 0.000 1.126 380 Y CB 0.208 38.614 38.460 -0.091 0.000 1.155 380 Y HN -0.029 nan 8.280 nan 0.000 0.628 381 P HA -0.038 nan 4.420 nan 0.000 0.223 381 P C 0.807 178.199 177.300 0.153 0.000 1.151 381 P CA 1.275 64.408 63.100 0.055 0.000 0.787 381 P CB 0.454 32.130 31.700 -0.040 0.000 0.788 382 N N -1.772 116.946 118.700 0.029 0.000 2.383 382 N HA 0.001 4.741 4.740 0.000 0.000 0.192 382 N C 0.363 175.986 175.510 0.188 0.000 1.141 382 N CA 0.217 53.307 53.050 0.067 0.000 0.851 382 N CB -0.268 38.224 38.487 0.008 0.000 0.976 382 N HN 0.356 nan 8.380 nan 0.000 0.465 383 Y N 0.643 121.064 120.300 0.203 0.000 2.334 383 Y HA 0.256 4.806 4.550 0.000 0.000 0.325 383 Y C 1.090 176.907 175.900 -0.138 0.000 1.308 383 Y CA -1.203 56.878 58.100 -0.032 0.000 1.389 383 Y CB 1.111 39.449 38.460 -0.202 0.000 1.328 383 Y HN -0.285 nan 8.280 nan 0.000 0.532 384 R N 1.511 121.961 120.500 -0.083 0.000 2.229 384 R HA 0.277 4.617 4.340 0.000 0.000 0.332 384 R C -2.138 174.051 176.300 -0.185 0.000 0.989 384 R CA -0.355 55.718 56.100 -0.046 0.000 0.842 384 R CB 0.250 30.556 30.300 0.010 0.000 1.119 384 R HN 0.528 nan 8.270 nan 0.000 0.456 385 Y N 5.222 125.676 120.300 0.257 0.000 2.331 385 Y HA 0.417 4.967 4.550 0.000 0.000 0.338 385 Y C 0.109 176.136 175.900 0.212 0.000 0.992 385 Y CA -0.673 57.617 58.100 0.317 0.000 1.121 385 Y CB 1.383 40.133 38.460 0.483 0.000 1.184 385 Y HN 0.354 nan 8.280 nan 0.000 0.469 386 I N 2.545 123.255 120.570 0.234 0.000 2.465 386 I HA 0.313 4.483 4.170 0.000 0.000 0.291 386 I C -1.180 174.956 176.117 0.031 0.000 1.014 386 I CA -0.783 60.584 61.300 0.113 0.000 1.093 386 I CB 1.638 39.608 38.000 -0.049 0.000 1.267 386 I HN 0.518 nan 8.210 nan 0.000 0.431 387 W N 4.103 125.398 121.300 -0.009 0.000 2.573 387 W HA 0.513 5.173 4.660 0.000 0.000 0.326 387 W C 0.314 176.654 176.519 -0.298 0.000 1.049 387 W CA -0.428 56.826 57.345 -0.153 0.000 1.220 387 W CB 2.007 31.413 29.460 -0.092 0.000 1.373 387 W HN 0.331 nan 8.180 nan 0.000 0.507 388 S N 3.722 119.219 115.700 -0.338 0.000 2.451 388 S HA 0.788 5.258 4.470 0.000 0.000 0.301 388 S C -1.101 173.177 174.600 -0.537 0.000 1.116 388 S CA -0.341 57.727 58.200 -0.221 0.000 1.093 388 S CB 0.162 63.389 63.200 0.046 0.000 1.017 388 S HN 0.258 nan 8.310 nan 0.000 0.482 389 F N 2.328 122.361 119.950 0.137 0.000 2.629 389 F HA 0.535 5.062 4.527 0.000 0.000 0.316 389 F C 1.102 176.899 175.800 -0.004 0.000 1.081 389 F CA -1.038 57.014 58.000 0.087 0.000 0.954 389 F CB 1.611 40.659 39.000 0.079 0.000 1.337 389 F HN 0.482 nan 8.300 nan 0.000 0.474 390 K N -0.060 120.449 120.400 0.181 0.000 2.076 390 K HA 0.066 4.386 4.320 0.000 0.000 0.204 390 K C -0.170 176.462 176.600 0.053 0.000 1.051 390 K CA 1.088 57.405 56.287 0.050 0.000 0.949 390 K CB 0.036 32.549 32.500 0.022 0.000 0.726 390 K HN 0.310 nan 8.250 nan 0.000 0.443 391 N N 0.465 119.215 118.700 0.082 0.000 2.716 391 N HA 0.159 4.899 4.740 0.000 0.000 0.253 391 N C -2.491 173.005 175.510 -0.023 0.000 1.170 391 N CA -1.271 51.791 53.050 0.019 0.000 0.807 391 N CB 1.645 40.120 38.487 -0.021 0.000 1.183 391 N HN -0.142 nan 8.380 nan 0.000 0.524 392 P HA -0.043 nan 4.420 nan 0.000 0.220 392 P C 0.677 177.863 177.300 -0.190 0.000 1.148 392 P CA 0.967 64.003 63.100 -0.108 0.000 0.803 392 P CB 0.550 32.294 31.700 0.073 0.000 0.782 393 D N -0.647 119.687 120.400 -0.111 0.000 2.348 393 D HA -0.054 4.586 4.640 0.000 0.000 0.216 393 D C 1.034 177.251 176.300 -0.139 0.000 0.970 393 D CA 0.879 54.813 54.000 -0.110 0.000 0.889 393 D CB 0.006 40.766 40.800 -0.066 0.000 0.912 393 D HN 0.294 nan 8.370 nan 0.000 0.524 394 K N 0.433 120.735 120.400 -0.165 0.000 2.440 394 K HA 0.154 4.474 4.320 0.000 0.000 0.206 394 K C -0.106 176.357 176.600 -0.228 0.000 1.025 394 K CA -0.182 56.010 56.287 -0.160 0.000 1.135 394 K CB 0.765 33.198 32.500 -0.112 0.000 0.856 394 K HN -0.053 nan 8.250 nan 0.000 0.502 395 N N 0.661 119.145 118.700 -0.359 0.000 2.310 395 N HA 0.212 4.952 4.740 0.000 0.000 0.292 395 N C -1.405 173.807 175.510 -0.497 0.000 1.049 395 N CA -0.435 52.320 53.050 -0.491 0.000 0.849 395 N CB 2.826 40.752 38.487 -0.935 0.000 1.532 395 N HN -0.245 nan 8.380 nan 0.000 0.479 396 V N 2.326 121.996 119.914 -0.406 0.000 2.347 396 V HA 0.351 4.471 4.120 0.000 0.000 0.280 396 V C -0.145 175.592 176.094 -0.594 0.000 1.021 396 V CA -0.643 61.422 62.300 -0.393 0.000 0.847 396 V CB 1.585 33.252 31.823 -0.260 0.000 0.990 396 V HN 0.335 nan 8.190 nan 0.000 0.444 397 V N 7.566 127.096 119.914 -0.639 0.000 2.370 397 V HA 0.404 4.524 4.120 0.000 0.000 0.283 397 V C -2.016 173.783 176.094 -0.492 0.000 1.023 397 V CA -1.791 59.958 62.300 -0.918 0.000 0.857 397 V CB 1.370 32.680 31.823 -0.855 0.000 0.985 397 V HN 0.749 nan 8.190 nan 0.000 0.443 398 P HA 0.469 nan 4.420 nan 0.000 0.269 398 P C 0.512 177.780 177.300 -0.054 0.000 1.215 398 P CA 1.094 64.089 63.100 -0.174 0.000 0.780 398 P CB 0.486 32.115 31.700 -0.119 0.000 0.898 399 G N 0.940 109.710 108.800 -0.049 0.000 2.627 399 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 399 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 399 G C 0.814 175.748 174.900 0.058 0.000 1.331 399 G CA 0.042 45.133 45.100 -0.014 0.000 0.891 399 G HN 0.693 nan 8.290 nan 0.000 0.539 400 S N -0.163 115.595 115.700 0.096 0.000 2.562 400 S HA 0.532 5.002 4.470 0.000 0.000 0.221 400 S C 1.453 176.191 174.600 0.229 0.000 0.975 400 S CA 1.529 59.816 58.200 0.145 0.000 0.918 400 S CB -0.107 63.195 63.200 0.170 0.000 0.772 400 S HN 2.311 nan 8.310 nan 0.000 0.531 401 A N 2.273 125.273 122.820 0.300 0.000 2.498 401 A HA 0.367 4.687 4.320 0.000 0.000 0.239 401 A C 0.459 178.168 177.584 0.209 0.000 1.068 401 A CA -0.451 51.785 52.037 0.332 0.000 0.766 401 A CB 0.040 19.204 19.000 0.273 0.000 1.003 401 A HN 0.706 nan 8.150 nan 0.000 0.497 402 E N 1.559 121.890 120.200 0.217 0.000 2.250 402 E HA 0.557 4.907 4.350 0.000 0.000 0.269 402 E C -0.992 175.734 176.600 0.209 0.000 1.018 402 E CA -1.002 55.496 56.400 0.163 0.000 0.873 402 E CB 1.014 30.791 29.700 0.129 0.000 1.134 402 E HN 0.604 nan 8.360 nan 0.000 0.403 403 K N 0.438 120.957 120.400 0.197 0.000 2.270 403 K HA 0.515 4.835 4.320 0.000 0.000 0.255 403 K C -0.519 176.215 176.600 0.223 0.000 0.936 403 K CA -1.003 55.465 56.287 0.301 0.000 0.809 403 K CB 2.019 34.746 32.500 0.380 0.000 1.131 403 K HN 0.459 nan 8.250 nan 0.000 0.427 404 V N -1.205 118.846 119.914 0.229 0.000 2.715 404 V HA 0.520 4.640 4.120 0.000 0.000 0.310 404 V C -0.343 175.861 176.094 0.183 0.000 1.054 404 V CA -1.068 61.334 62.300 0.171 0.000 0.928 404 V CB 1.663 33.573 31.823 0.144 0.000 1.007 404 V HN 0.876 nan 8.190 nan 0.000 0.437 405 K N 2.560 123.026 120.400 0.111 0.000 2.098 405 K HA 0.464 4.784 4.320 0.000 0.000 0.261 405 K C 0.076 176.596 176.600 -0.133 0.000 0.987 405 K CA -0.764 55.546 56.287 0.038 0.000 0.916 405 K CB 1.069 33.580 32.500 0.018 0.000 1.039 405 K HN 0.829 nan 8.250 nan 0.000 0.455 406 R N 2.520 122.841 120.500 -0.298 0.000 2.537 406 R HA -0.044 4.296 4.340 0.000 0.000 0.280 406 R C 0.089 175.984 176.300 -0.676 0.000 1.058 406 R CA 0.477 56.077 56.100 -0.833 0.000 1.057 406 R CB 0.144 30.087 30.300 -0.594 0.000 0.973 406 R HN 0.896 nan 8.270 nan 0.000 0.438 407 N N 0.273 118.375 118.700 -0.997 0.000 2.850 407 N HA -0.174 4.566 4.740 0.000 0.000 0.249 407 N C -0.834 174.696 175.510 0.033 0.000 1.060 407 N CA 1.356 54.229 53.050 -0.295 0.000 0.825 407 N CB -0.569 37.832 38.487 -0.144 0.000 1.132 407 N HN 0.700 nan 8.380 nan 0.000 0.564 408 S N -1.436 114.260 115.700 -0.007 0.000 2.651 408 S HA 0.769 5.239 4.470 0.000 0.000 0.291 408 S C 1.497 176.247 174.600 0.249 0.000 1.141 408 S CA -0.029 58.242 58.200 0.118 0.000 1.027 408 S CB 2.180 65.417 63.200 0.062 0.000 1.043 408 S HN 0.253 nan 8.310 nan 0.000 0.530 409 A N 1.279 124.236 122.820 0.227 0.000 1.927 409 A HA -0.153 4.167 4.320 0.000 0.000 0.220 409 A C 1.849 179.559 177.584 0.211 0.000 1.185 409 A CA 2.137 54.320 52.037 0.243 0.000 0.639 409 A CB -1.221 17.873 19.000 0.156 0.000 0.820 409 A HN 0.913 nan 8.150 nan 0.000 0.451 410 E N -1.773 118.518 120.200 0.151 0.000 2.204 410 E HA -0.120 4.230 4.350 0.000 0.000 0.194 410 E C 1.656 178.315 176.600 0.099 0.000 0.989 410 E CA 1.117 57.584 56.400 0.113 0.000 0.824 410 E CB -0.423 29.333 29.700 0.093 0.000 0.756 410 E HN 0.813 nan 8.360 nan 0.000 0.477 411 Y N -0.171 120.093 120.300 -0.061 0.000 2.133 411 Y HA -0.274 4.276 4.550 0.000 0.000 0.287 411 Y C 1.535 177.312 175.900 -0.206 0.000 1.134 411 Y CA 1.582 59.572 58.100 -0.184 0.000 1.133 411 Y CB -0.408 37.828 38.460 -0.374 0.000 0.987 411 Y HN 0.035 nan 8.280 nan 0.000 0.502 412 Y N 0.655 120.922 120.300 -0.054 0.000 2.242 412 Y HA -0.233 4.317 4.550 0.000 0.000 0.291 412 Y C 2.656 178.513 175.900 -0.072 0.000 1.137 412 Y CA 1.731 59.658 58.100 -0.289 0.000 1.181 412 Y CB -0.861 37.438 38.460 -0.268 0.000 0.989 412 Y HN 0.218 nan 8.280 nan 0.000 0.527 413 Q N -0.146 119.745 119.800 0.153 0.000 2.014 413 Q HA -0.266 4.074 4.340 0.000 0.000 0.207 413 Q C 2.630 178.653 176.000 0.039 0.000 0.993 413 Q CA 1.788 57.661 55.803 0.118 0.000 0.850 413 Q CB -0.490 28.302 28.738 0.089 0.000 0.916 413 Q HN 0.538 nan 8.270 nan 0.000 0.417 414 A N -0.034 122.749 122.820 -0.063 0.000 1.883 414 A HA -0.215 4.105 4.320 0.000 0.000 0.217 414 A C 1.771 179.186 177.584 -0.280 0.000 1.186 414 A CA 1.556 53.480 52.037 -0.189 0.000 0.624 414 A CB -0.919 17.907 19.000 -0.289 0.000 0.822 414 A HN 0.446 nan 8.150 nan 0.000 0.444 415 Y N -0.502 119.591 120.300 -0.345 0.000 2.373 415 Y HA -0.062 4.488 4.550 0.000 0.000 0.293 415 Y C 3.072 179.030 175.900 0.097 0.000 1.129 415 Y CA 1.168 59.058 58.100 -0.349 0.000 1.226 415 Y CB -0.170 37.816 38.460 -0.789 0.000 1.000 415 Y HN 0.363 nan 8.280 nan 0.000 0.549 416 S N -0.086 115.782 115.700 0.279 0.000 2.368 416 S HA -0.172 4.298 4.470 0.000 0.000 0.224 416 S C 1.811 176.518 174.600 0.179 0.000 1.029 416 S CA 1.661 60.056 58.200 0.324 0.000 0.988 416 S CB -0.090 63.307 63.200 0.329 0.000 0.838 416 S HN 0.567 nan 8.310 nan 0.000 0.462 417 E N 1.135 121.396 120.200 0.102 0.000 2.122 417 E HA 0.214 4.564 4.350 0.000 0.000 0.190 417 E C 0.944 177.560 176.600 0.027 0.000 0.977 417 E CA 0.338 56.767 56.400 0.048 0.000 0.820 417 E CB -0.235 29.477 29.700 0.020 0.000 0.770 417 E HN 0.528 nan 8.360 nan 0.000 0.462 418 A N 2.031 124.866 122.820 0.025 0.000 2.584 418 A HA -0.028 4.293 4.320 0.000 0.000 0.239 418 A C 1.404 179.000 177.584 0.019 0.000 1.043 418 A CA 0.693 52.742 52.037 0.020 0.000 0.756 418 A CB 0.122 19.138 19.000 0.027 0.000 0.963 418 A HN 0.276 nan 8.150 nan 0.000 0.511 419 S N 1.787 117.464 115.700 -0.038 0.000 2.501 419 S HA 0.106 4.576 4.470 0.000 0.000 0.220 419 S C 0.373 174.760 174.600 -0.356 0.000 0.997 419 S CA 0.681 58.794 58.200 -0.145 0.000 0.919 419 S CB -0.178 62.984 63.200 -0.063 0.000 0.778 419 S HN 0.801 nan 8.310 nan 0.000 0.523 420 H N -0.498 118.517 119.070 -0.091 0.000 2.782 420 H HA 0.492 5.048 4.556 0.000 0.000 0.347 420 H C -1.659 173.691 175.328 0.036 0.000 1.038 420 H CA -0.602 55.402 56.048 -0.074 0.000 1.255 420 H CB 0.593 30.282 29.762 -0.122 0.000 1.623 420 H HN 0.236 nan 8.280 nan 0.000 0.525 421 W N 3.563 124.769 121.300 -0.157 0.000 2.391 421 W HA 0.525 5.185 4.660 0.000 0.000 0.311 421 W C -0.711 175.688 176.519 -0.200 0.000 1.087 421 W CA -0.743 56.444 57.345 -0.264 0.000 1.209 421 W CB 1.065 30.349 29.460 -0.293 0.000 1.273 421 W HN 0.231 nan 8.180 nan 0.000 0.482 422 V N 3.973 123.748 119.914 -0.232 0.000 2.409 422 V HA 0.652 4.772 4.120 0.000 0.000 0.291 422 V C -0.013 175.988 176.094 -0.156 0.000 1.020 422 V CA -0.628 61.545 62.300 -0.211 0.000 0.848 422 V CB 1.191 32.708 31.823 -0.509 0.000 0.990 422 V HN 0.535 nan 8.190 nan 0.000 0.430 423 S N 3.270 118.985 115.700 0.024 0.000 2.688 423 S HA 0.485 4.955 4.470 0.000 0.000 0.275 423 S C -0.140 174.431 174.600 -0.048 0.000 1.175 423 S CA -0.238 57.946 58.200 -0.027 0.000 0.818 423 S CB 2.092 65.284 63.200 -0.014 0.000 1.157 423 S HN 0.698 nan 8.310 nan 0.000 0.482 424 N N 0.527 119.137 118.700 -0.150 0.000 2.171 424 N HA 0.474 5.214 4.740 0.000 0.000 0.212 424 N C -0.050 175.305 175.510 -0.259 0.000 1.184 424 N CA 0.309 53.212 53.050 -0.244 0.000 0.888 424 N CB 0.753 38.970 38.487 -0.450 0.000 1.038 424 N HN 0.899 nan 8.380 nan 0.000 0.517 425 A N 0.239 122.998 122.820 -0.102 0.000 2.524 425 A HA 0.669 4.989 4.320 0.000 0.000 0.289 425 A C -0.809 176.917 177.584 0.236 0.000 1.248 425 A CA -0.879 51.169 52.037 0.019 0.000 0.712 425 A CB 1.014 20.015 19.000 0.003 0.000 1.312 425 A HN 0.090 nan 8.150 nan 0.000 0.441 426 R N 0.743 121.430 120.500 0.312 0.000 2.522 426 R HA 0.364 4.704 4.340 0.000 0.000 0.284 426 R C -0.163 176.225 176.300 0.146 0.000 1.032 426 R CA 0.771 57.035 56.100 0.273 0.000 1.049 426 R CB 0.160 30.510 30.300 0.084 0.000 0.956 426 R HN 0.774 nan 8.270 nan 0.000 0.422 427 T N 1.454 116.110 114.554 0.170 0.000 2.902 427 T HA 0.417 4.767 4.350 0.000 0.000 0.283 427 T C -2.307 172.289 174.700 -0.175 0.000 1.009 427 T CA -2.392 59.662 62.100 -0.077 0.000 1.051 427 T CB 1.625 70.343 68.868 -0.250 0.000 0.999 427 T HN 0.257 nan 8.240 nan 0.000 0.474 428 P HA 0.171 nan 4.420 nan 0.000 0.269 428 P C 0.640 177.669 177.300 -0.451 0.000 1.217 428 P CA -0.407 62.353 63.100 -0.566 0.000 0.783 428 P CB 0.485 31.395 31.700 -1.316 0.000 0.898 429 L N 0.657 121.685 121.223 -0.324 0.000 2.418 429 L HA -0.075 4.265 4.340 0.000 0.000 0.218 429 L C 1.857 178.712 176.870 -0.025 0.000 1.125 429 L CA 0.797 55.566 54.840 -0.118 0.000 0.835 429 L CB -0.719 41.310 42.059 -0.050 0.000 0.953 429 L HN 0.493 nan 8.230 nan 0.000 0.454 430 Y N -1.115 119.227 120.300 0.068 0.000 2.616 430 Y HA 0.155 4.705 4.550 0.000 0.000 0.296 430 Y C 0.852 176.870 175.900 0.197 0.000 1.154 430 Y CA -0.440 57.733 58.100 0.121 0.000 1.325 430 Y CB -0.969 37.567 38.460 0.127 0.000 1.007 430 Y HN -0.031 nan 8.280 nan 0.000 0.542 431 L N 2.389 123.638 121.223 0.043 0.000 2.326 431 L HA 0.231 4.571 4.340 0.000 0.000 0.278 431 L C -0.394 176.669 176.870 0.322 0.000 1.092 431 L CA -0.350 54.573 54.840 0.139 0.000 0.810 431 L CB 0.599 42.441 42.059 -0.362 0.000 1.153 431 L HN 0.194 nan 8.230 nan 0.000 0.439 432 N N 3.470 122.458 118.700 0.481 0.000 2.437 432 N HA 0.164 4.904 4.740 0.000 0.000 0.259 432 N C -0.600 175.076 175.510 0.277 0.000 0.983 432 N CA -0.278 52.953 53.050 0.301 0.000 0.937 432 N CB 1.764 40.346 38.487 0.158 0.000 1.122 432 N HN 0.386 nan 8.380 nan 0.000 0.499 433 K N 3.011 123.453 120.400 0.070 0.000 2.268 433 K HA 0.184 4.504 4.320 0.000 0.000 0.276 433 K C -0.230 176.245 176.600 -0.209 0.000 1.080 433 K CA -0.344 55.763 56.287 -0.300 0.000 0.910 433 K CB 0.703 32.892 32.500 -0.517 0.000 1.163 433 K HN 0.387 nan 8.250 nan 0.000 0.465 434 K N 2.260 122.539 120.400 -0.201 0.000 2.107 434 K HA 0.080 4.400 4.320 0.000 0.000 0.251 434 K C 0.719 177.220 176.600 -0.165 0.000 1.012 434 K CA -0.377 55.827 56.287 -0.138 0.000 0.920 434 K CB 0.756 33.197 32.500 -0.098 0.000 1.033 434 K HN 0.446 nan 8.250 nan 0.000 0.478 435 E N 0.649 120.775 120.200 -0.124 0.000 2.463 435 E HA -0.179 4.172 4.350 0.000 0.000 0.201 435 E C 1.062 177.580 176.600 -0.136 0.000 1.045 435 E CA 0.577 56.904 56.400 -0.123 0.000 0.872 435 E CB -0.061 29.583 29.700 -0.093 0.000 0.797 435 E HN 0.379 nan 8.360 nan 0.000 0.538 436 N N 0.241 118.856 118.700 -0.142 0.000 2.424 436 N HA -0.028 4.712 4.740 0.000 0.000 0.178 436 N C -0.379 175.013 175.510 -0.197 0.000 1.060 436 N CA 0.433 53.400 53.050 -0.137 0.000 0.901 436 N CB 0.495 38.921 38.487 -0.102 0.000 0.979 436 N HN 0.099 nan 8.380 nan 0.000 0.451 437 Q N -0.869 118.767 119.800 -0.274 0.000 2.377 437 Q HA 0.425 4.766 4.340 0.000 0.000 0.271 437 Q C -1.139 174.592 176.000 -0.448 0.000 1.077 437 Q CA -0.632 54.926 55.803 -0.409 0.000 0.820 437 Q CB 2.146 30.558 28.738 -0.543 0.000 1.347 437 Q HN -0.039 nan 8.270 nan 0.000 0.444 438 T N 2.028 116.270 114.554 -0.519 0.000 2.758 438 T HA 0.234 4.584 4.350 0.000 0.000 0.285 438 T C -1.483 173.117 174.700 -0.167 0.000 0.981 438 T CA -0.378 61.519 62.100 -0.338 0.000 0.965 438 T CB 0.262 68.941 68.868 -0.315 0.000 0.927 438 T HN 0.307 nan 8.240 nan 0.000 0.448 439 Y N 4.985 125.165 120.300 -0.199 0.000 2.369 439 Y HA 0.532 5.082 4.550 0.000 0.000 0.337 439 Y C -0.875 175.065 175.900 0.066 0.000 0.961 439 Y CA -2.270 55.799 58.100 -0.051 0.000 1.186 439 Y CB 0.028 38.457 38.460 -0.052 0.000 1.139 439 Y HN 0.553 nan 8.280 nan 0.000 0.494 440 I N 6.415 127.218 120.570 0.387 0.000 2.307 440 I HA 0.165 4.335 4.170 0.000 0.000 0.289 440 I C -0.450 175.662 176.117 -0.009 0.000 1.021 440 I CA -0.661 60.739 61.300 0.167 0.000 1.224 440 I CB 1.210 39.318 38.000 0.181 0.000 1.376 440 I HN 0.471 nan 8.210 nan 0.000 0.470 441 Q N 4.581 124.179 119.800 -0.336 0.000 2.340 441 Q HA 0.206 4.546 4.340 0.000 0.000 0.259 441 Q C 0.785 176.621 176.000 -0.273 0.000 0.964 441 Q CA -0.391 55.066 55.803 -0.578 0.000 0.900 441 Q CB 1.403 29.157 28.738 -1.639 0.000 1.228 441 Q HN 0.757 nan 8.270 nan 0.000 0.449 442 T N 1.610 116.118 114.554 -0.078 0.000 3.054 442 T HA 0.019 4.369 4.350 0.000 0.000 0.259 442 T C 0.714 175.567 174.700 0.255 0.000 1.092 442 T CA 0.167 62.337 62.100 0.116 0.000 1.121 442 T CB -0.401 68.556 68.868 0.149 0.000 0.912 442 T HN 0.708 nan 8.240 nan 0.000 0.489 443 W N 2.883 124.077 121.300 -0.177 0.000 2.820 443 W HA -0.343 4.317 4.660 0.000 0.000 0.185 443 W C -0.550 175.952 176.519 -0.028 0.000 0.638 443 W CA 1.388 58.677 57.345 -0.093 0.000 0.536 443 W CB -1.160 28.272 29.460 -0.047 0.000 2.137 443 W HN 0.609 nan 8.180 nan 0.000 0.382 444 N N 1.041 119.503 118.700 -0.398 0.000 2.286 444 N HA 0.497 5.237 4.740 0.000 0.000 0.245 444 N C -0.353 175.049 175.510 -0.179 0.000 1.363 444 N CA 0.493 53.282 53.050 -0.435 0.000 0.822 444 N CB 0.867 39.108 38.487 -0.411 0.000 1.345 444 N HN 1.009 nan 8.380 nan 0.000 0.494 445 G N -0.727 108.207 108.800 0.222 0.000 2.318 445 G HA2 0.161 4.121 3.960 0.000 0.000 0.302 445 G HA3 0.161 4.121 3.960 0.000 0.000 0.302 445 G C -1.068 174.267 174.900 0.725 0.000 1.633 445 G CA -0.905 44.487 45.100 0.487 0.000 0.965 445 G HN 0.023 nan 8.290 nan 0.000 0.698 446 T N 3.624 118.513 114.554 0.558 0.000 2.800 446 T HA 0.328 4.678 4.350 0.000 0.000 0.283 446 T C -2.013 172.817 174.700 0.217 0.000 0.999 446 T CA 0.495 62.684 62.100 0.147 0.000 1.176 446 T CB 0.550 69.165 68.868 -0.422 0.000 0.973 446 T HN 0.372 nan 8.240 nan 0.000 0.519 447 P HA 0.227 nan 4.420 nan 0.000 0.275 447 P C 0.339 177.959 177.300 0.534 0.000 1.227 447 P CA -0.525 62.842 63.100 0.445 0.000 0.781 447 P CB 0.862 32.784 31.700 0.370 0.000 0.906 448 L N 3.060 124.610 121.223 0.545 0.000 2.435 448 L HA 0.338 4.678 4.340 0.000 0.000 0.195 448 L C 0.134 177.183 176.870 0.297 0.000 1.072 448 L CA 1.335 56.427 54.840 0.419 0.000 0.833 448 L CB -0.287 41.868 42.059 0.160 0.000 1.081 448 L HN 0.069 nan 8.230 nan 0.000 0.485 449 K N 1.349 121.923 120.400 0.290 0.000 2.174 449 K HA 0.327 4.647 4.320 0.000 0.000 0.275 449 K C -0.492 176.228 176.600 0.200 0.000 1.015 449 K CA -0.445 56.028 56.287 0.309 0.000 0.933 449 K CB 0.644 33.347 32.500 0.339 0.000 1.025 449 K HN 0.062 nan 8.250 nan 0.000 0.463 450 R N 2.472 122.925 120.500 -0.078 0.000 2.504 450 R HA -0.019 4.321 4.340 0.000 0.000 0.291 450 R C -0.311 176.036 176.300 0.077 0.000 0.974 450 R CA -0.025 55.963 56.100 -0.188 0.000 1.077 450 R CB -0.462 29.677 30.300 -0.268 0.000 0.926 450 R HN 0.305 nan 8.270 nan 0.000 0.407 451 L N 0.524 121.829 121.223 0.136 0.000 2.309 451 L HA 0.811 5.151 4.340 0.000 0.000 0.261 451 L C 0.780 177.563 176.870 -0.145 0.000 1.021 451 L CA -1.050 53.842 54.840 0.085 0.000 0.823 451 L CB 0.421 42.605 42.059 0.209 0.000 1.366 451 L HN 0.761 nan 8.230 nan 0.000 0.423 452 A N 1.146 123.866 122.820 -0.166 0.000 5.308 452 A HA -0.404 3.916 4.320 0.000 0.000 0.321 452 A C 1.613 179.029 177.584 -0.280 0.000 1.849 452 A CA 1.757 53.519 52.037 -0.458 0.000 0.713 452 A CB -2.125 16.291 19.000 -0.973 0.000 1.360 452 A HN 1.129 nan 8.150 nan 0.000 0.384 453 N N 0.390 118.703 118.700 -0.645 0.000 2.430 453 N HA -0.084 4.656 4.740 0.000 0.000 0.186 453 N C 0.857 176.217 175.510 -0.250 0.000 1.032 453 N CA 1.904 54.644 53.050 -0.518 0.000 0.893 453 N CB -0.451 37.356 38.487 -1.133 0.000 0.957 453 N HN 0.527 nan 8.380 nan 0.000 0.442 454 D N -0.698 119.567 120.400 -0.226 0.000 2.350 454 D HA 0.068 4.708 4.640 0.000 0.000 0.213 454 D C 0.456 176.709 176.300 -0.078 0.000 1.031 454 D CA 0.114 54.043 54.000 -0.118 0.000 0.861 454 D CB 0.112 40.892 40.800 -0.033 0.000 0.926 454 D HN 0.346 nan 8.370 nan 0.000 0.520 455 M N 0.015 119.585 119.600 -0.050 0.000 2.226 455 M HA 0.070 4.550 4.480 0.000 0.000 0.324 455 M C 1.399 177.681 176.300 -0.030 0.000 1.112 455 M CA 0.195 55.474 55.300 -0.035 0.000 1.176 455 M CB 1.221 33.822 32.600 0.002 0.000 1.430 455 M HN -0.354 nan 8.290 nan 0.000 0.462 456 K N 0.818 121.190 120.400 -0.047 0.000 2.262 456 K HA 0.275 4.595 4.320 0.000 0.000 0.200 456 K C -0.454 176.127 176.600 -0.031 0.000 1.058 456 K CA 0.415 56.679 56.287 -0.039 0.000 0.974 456 K CB 0.731 33.196 32.500 -0.058 0.000 0.910 456 K HN 0.478 nan 8.250 nan 0.000 0.484 457 V N 0.171 120.055 119.914 -0.050 0.000 3.007 457 V HA 0.533 4.653 4.120 0.000 0.000 0.311 457 V C -1.709 174.337 176.094 -0.081 0.000 1.120 457 V CA -0.811 61.459 62.300 -0.050 0.000 0.980 457 V CB 2.390 34.181 31.823 -0.052 0.000 1.033 457 V HN -0.214 nan 8.190 nan 0.000 0.429 458 V N 6.678 126.538 119.914 -0.090 0.000 2.564 458 V HA 0.307 4.427 4.120 0.000 0.000 0.259 458 V C 0.647 176.681 176.094 -0.099 0.000 0.936 458 V CA -0.475 61.730 62.300 -0.158 0.000 0.867 458 V CB 1.042 32.655 31.823 -0.349 0.000 1.076 458 V HN 0.938 nan 8.190 nan 0.000 0.476 459 R N 1.271 121.730 120.500 -0.068 0.000 2.858 459 R HA 0.190 4.530 4.340 0.000 0.000 0.228 459 R C 0.120 176.404 176.300 -0.026 0.000 1.471 459 R CA -0.271 55.807 56.100 -0.037 0.000 1.342 459 R CB -0.179 30.102 30.300 -0.032 0.000 1.152 459 R HN 0.370 nan 8.270 nan 0.000 0.521 460 M N 3.207 122.784 119.600 -0.038 0.000 2.227 460 M HA 0.178 4.658 4.480 0.000 0.000 0.349 460 M C -1.928 174.387 176.300 0.025 0.000 1.443 460 M CA -3.323 51.972 55.300 -0.008 0.000 1.110 460 M CB 0.434 33.021 32.600 -0.022 0.000 1.773 460 M HN 0.100 nan 8.290 nan 0.000 0.463 461 P HA -0.023 nan 4.420 nan 0.000 0.267 461 P C 0.931 178.261 177.300 0.051 0.000 1.175 461 P CA 1.074 64.196 63.100 0.036 0.000 0.763 461 P CB 0.290 32.011 31.700 0.035 0.000 0.795 462 G N 0.751 109.579 108.800 0.046 0.000 2.270 462 G HA2 -0.257 3.703 3.960 0.000 0.000 0.268 462 G HA3 -0.257 3.703 3.960 0.000 0.000 0.268 462 G C 0.354 175.292 174.900 0.064 0.000 0.982 462 G CA 0.866 45.997 45.100 0.052 0.000 0.628 462 G HN 0.910 nan 8.290 nan 0.000 0.544 463 T N 0.440 115.038 114.554 0.074 0.000 2.916 463 T HA 0.621 4.971 4.350 0.000 0.000 0.298 463 T C 0.531 175.284 174.700 0.089 0.000 1.031 463 T CA 0.769 62.928 62.100 0.098 0.000 0.993 463 T CB 1.319 70.275 68.868 0.148 0.000 1.045 463 T HN 0.937 nan 8.240 nan 0.000 0.454 464 T N 1.762 116.372 114.554 0.094 0.000 2.788 464 T HA 0.299 4.650 4.350 0.000 0.000 0.280 464 T C 1.500 176.274 174.700 0.123 0.000 0.984 464 T CA -0.123 62.028 62.100 0.084 0.000 0.972 464 T CB 0.512 69.424 68.868 0.072 0.000 1.039 464 T HN 0.461 nan 8.240 nan 0.000 0.530 465 T N 1.880 116.495 114.554 0.102 0.000 2.732 465 T HA 0.071 4.421 4.350 0.000 0.000 0.261 465 T C -0.858 173.966 174.700 0.207 0.000 1.040 465 T CA 1.211 63.395 62.100 0.139 0.000 1.145 465 T CB -1.287 67.629 68.868 0.080 0.000 0.866 465 T HN 0.567 nan 8.240 nan 0.000 0.427 466 P HA -0.100 nan 4.420 nan 0.000 0.216 466 P C 1.338 178.725 177.300 0.144 0.000 1.153 466 P CA 1.369 64.550 63.100 0.135 0.000 0.858 466 P CB 0.037 31.789 31.700 0.087 0.000 0.789 467 K N -1.709 118.776 120.400 0.142 0.000 2.167 467 K HA -0.151 4.169 4.320 0.000 0.000 0.203 467 K C 2.241 178.943 176.600 0.170 0.000 1.052 467 K CA 0.702 57.062 56.287 0.122 0.000 0.956 467 K CB -0.633 31.927 32.500 0.099 0.000 0.735 467 K HN 0.032 nan 8.250 nan 0.000 0.451 468 Y N 1.172 121.543 120.300 0.118 0.000 2.242 468 Y HA -0.152 4.398 4.550 0.000 0.000 0.291 468 Y C 1.454 177.503 175.900 0.249 0.000 1.137 468 Y CA 1.639 59.842 58.100 0.171 0.000 1.181 468 Y CB 0.187 38.752 38.460 0.177 0.000 0.989 468 Y HN -0.072 nan 8.280 nan 0.000 0.527 469 K N 0.020 120.592 120.400 0.286 0.000 2.103 469 K HA -0.127 4.193 4.320 0.000 0.000 0.204 469 K C 2.301 178.957 176.600 0.093 0.000 1.052 469 K CA 1.084 57.541 56.287 0.284 0.000 0.945 469 K CB -0.178 32.568 32.500 0.410 0.000 0.722 469 K HN 0.267 nan 8.250 nan 0.000 0.443 470 R N 1.233 121.750 120.500 0.028 0.000 2.096 470 R HA -0.117 4.223 4.340 0.000 0.000 0.235 470 R C 1.645 177.863 176.300 -0.137 0.000 1.127 470 R CA 1.476 57.520 56.100 -0.094 0.000 0.968 470 R CB -0.008 30.266 30.300 -0.043 0.000 0.861 470 R HN 0.135 nan 8.270 nan 0.000 0.440 471 N N -0.133 118.520 118.700 -0.078 0.000 2.216 471 N HA -0.141 4.599 4.740 0.000 0.000 0.183 471 N C 1.383 176.810 175.510 -0.138 0.000 1.017 471 N CA 0.924 53.911 53.050 -0.105 0.000 0.861 471 N CB -0.318 38.124 38.487 -0.075 0.000 0.986 471 N HN 0.151 nan 8.380 nan 0.000 0.428 472 F N 2.113 121.920 119.950 -0.238 0.000 2.186 472 F HA -0.032 4.495 4.527 0.000 0.000 0.299 472 F C 2.176 177.841 175.800 -0.225 0.000 1.090 472 F CA 0.821 58.725 58.000 -0.159 0.000 1.307 472 F CB -0.321 38.656 39.000 -0.039 0.000 1.019 472 F HN 0.021 nan 8.300 nan 0.000 0.489 473 N N 0.674 119.189 118.700 -0.307 0.000 2.142 473 N HA -0.161 4.579 4.740 0.000 0.000 0.186 473 N C 2.022 177.245 175.510 -0.478 0.000 1.023 473 N CA 1.289 53.823 53.050 -0.859 0.000 0.852 473 N CB -0.208 37.342 38.487 -1.563 0.000 0.998 473 N HN 0.225 nan 8.380 nan 0.000 0.424 474 R N 0.276 120.571 120.500 -0.342 0.000 2.096 474 R HA -0.186 4.155 4.340 0.000 0.000 0.240 474 R C 2.009 178.168 176.300 -0.235 0.000 1.139 474 R CA 1.774 57.727 56.100 -0.244 0.000 0.952 474 R CB -0.296 29.904 30.300 -0.167 0.000 0.854 474 R HN 0.314 nan 8.270 nan 0.000 0.436 475 E N 0.245 120.291 120.200 -0.256 0.000 2.007 475 E HA -0.176 4.174 4.350 0.000 0.000 0.194 475 E C 1.886 178.118 176.600 -0.613 0.000 0.999 475 E CA 2.489 58.717 56.400 -0.286 0.000 0.811 475 E CB -0.448 29.087 29.700 -0.274 0.000 0.762 475 E HN 0.363 nan 8.360 nan 0.000 0.450 476 T N -1.418 112.607 114.554 -0.881 0.000 2.897 476 T HA -0.192 4.158 4.350 0.000 0.000 0.271 476 T C 1.993 176.257 174.700 -0.727 0.000 1.084 476 T CA 1.735 62.953 62.100 -1.470 0.000 1.123 476 T CB -0.888 67.339 68.868 -1.068 0.000 0.865 476 T HN 0.219 nan 8.240 nan 0.000 0.496 477 S N 1.407 116.854 115.700 -0.421 0.000 2.507 477 S HA -0.022 4.448 4.470 0.000 0.000 0.235 477 S C 1.973 176.471 174.600 -0.171 0.000 0.988 477 S CA 0.152 58.206 58.200 -0.243 0.000 0.944 477 S CB -0.491 62.581 63.200 -0.213 0.000 0.762 477 S HN 0.695 nan 8.310 nan 0.000 0.526 478 R N -0.699 119.702 120.500 -0.166 0.000 2.300 478 R HA 0.158 4.498 4.340 0.000 0.000 0.199 478 R C -0.520 175.842 176.300 0.104 0.000 0.920 478 R CA -0.195 55.912 56.100 0.012 0.000 1.046 478 R CB 0.075 30.477 30.300 0.171 0.000 0.984 478 R HN 0.415 nan 8.270 nan 0.000 0.493 479 W N 2.385 123.537 121.300 -0.246 0.000 2.546 479 W HA 0.109 4.769 4.660 0.000 0.000 0.323 479 W C 0.600 176.956 176.519 -0.272 0.000 1.272 479 W CA -1.338 55.756 57.345 -0.418 0.000 1.404 479 W CB -0.012 29.188 29.460 -0.434 0.000 1.411 479 W HN 0.043 nan 8.180 nan 0.000 0.480 480 D N 1.563 121.934 120.400 -0.048 0.000 2.103 480 D HA -0.134 4.506 4.640 0.000 0.000 0.199 480 D C -0.173 175.871 176.300 -0.427 0.000 0.978 480 D CA 1.663 55.532 54.000 -0.218 0.000 0.829 480 D CB 0.233 40.918 40.800 -0.192 0.000 0.981 480 D HN 0.232 nan 8.370 nan 0.000 0.464 481 Y N -0.605 119.697 120.300 0.003 0.000 2.499 481 Y HA 0.468 5.018 4.550 0.000 0.000 0.347 481 Y C -0.438 175.432 175.900 -0.048 0.000 0.987 481 Y CA -1.231 56.878 58.100 0.015 0.000 1.044 481 Y CB 2.009 40.497 38.460 0.047 0.000 1.245 481 Y HN -0.255 nan 8.280 nan 0.000 0.461 482 L N 3.924 125.235 121.223 0.147 0.000 2.376 482 L HA 0.608 4.948 4.340 0.000 0.000 0.275 482 L C -1.176 175.763 176.870 0.114 0.000 0.987 482 L CA -0.575 54.281 54.840 0.027 0.000 0.828 482 L CB 0.889 42.988 42.059 0.066 0.000 1.249 482 L HN 0.563 nan 8.230 nan 0.000 0.409 483 I N 3.351 123.987 120.570 0.109 0.000 2.575 483 I HA 0.293 4.463 4.170 0.000 0.000 0.285 483 I C 0.318 176.566 176.117 0.218 0.000 1.085 483 I CA 0.007 61.395 61.300 0.147 0.000 1.403 483 I CB 1.419 39.527 38.000 0.181 0.000 1.409 483 I HN 0.729 nan 8.210 nan 0.000 0.557 484 S N 6.698 122.455 115.700 0.094 0.000 2.536 484 S HA 0.528 4.999 4.470 0.000 0.000 0.287 484 S C -2.185 172.303 174.600 -0.186 0.000 1.101 484 S CA -1.415 56.829 58.200 0.073 0.000 0.950 484 S CB 2.055 65.310 63.200 0.093 0.000 1.056 484 S HN 0.302 nan 8.310 nan 0.000 0.481 485 P HA 0.199 nan 4.420 nan 0.000 0.226 485 P C -0.694 176.479 177.300 -0.212 0.000 1.161 485 P CA 0.649 63.541 63.100 -0.347 0.000 0.804 485 P CB -0.089 31.406 31.700 -0.341 0.000 0.829 486 N N -3.921 114.668 118.700 -0.184 0.000 3.185 486 N HA 0.218 4.958 4.740 0.000 0.000 0.238 486 N C 0.255 175.667 175.510 -0.163 0.000 1.451 486 N CA -0.852 52.097 53.050 -0.168 0.000 0.888 486 N CB 0.254 38.643 38.487 -0.164 0.000 1.413 486 N HN -0.451 nan 8.380 nan 0.000 0.511 487 R N -0.164 120.242 120.500 -0.158 0.000 2.091 487 R HA -0.111 4.229 4.340 0.000 0.000 0.238 487 R C 1.639 177.845 176.300 -0.157 0.000 1.136 487 R CA 1.752 57.763 56.100 -0.148 0.000 0.959 487 R CB -1.161 29.057 30.300 -0.137 0.000 0.856 487 R HN 0.730 nan 8.270 nan 0.000 0.437 488 Y N 0.137 120.259 120.300 -0.296 0.000 2.151 488 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 488 Y C 2.000 177.677 175.900 -0.373 0.000 1.166 488 Y CA 2.335 60.260 58.100 -0.292 0.000 1.163 488 Y CB -0.350 37.950 38.460 -0.266 0.000 0.974 488 Y HN 0.097 nan 8.280 nan 0.000 0.511 489 S N -0.605 114.877 115.700 -0.362 0.000 2.377 489 S HA -0.141 4.329 4.470 0.000 0.000 0.223 489 S C 1.855 175.923 174.600 -0.887 0.000 1.030 489 S CA 1.414 59.133 58.200 -0.802 0.000 0.970 489 S CB -0.567 62.196 63.200 -0.729 0.000 0.830 489 S HN 0.581 nan 8.310 nan 0.000 0.473 490 T N 2.010 116.283 114.554 -0.469 0.000 2.699 490 T HA -0.157 4.193 4.350 0.000 0.000 0.268 490 T C 1.766 176.326 174.700 -0.234 0.000 1.036 490 T CA 1.623 63.583 62.100 -0.234 0.000 1.147 490 T CB -0.370 68.425 68.868 -0.123 0.000 0.862 490 T HN 0.301 nan 8.240 nan 0.000 0.446 491 E N 0.556 120.572 120.200 -0.306 0.000 2.058 491 E HA -0.068 4.282 4.350 0.000 0.000 0.194 491 E C 1.992 178.381 176.600 -0.351 0.000 0.997 491 E CA 1.042 57.271 56.400 -0.286 0.000 0.801 491 E CB -0.336 29.175 29.700 -0.314 0.000 0.746 491 E HN 0.525 nan 8.360 nan 0.000 0.450 492 I N -0.507 119.724 120.570 -0.565 0.000 2.286 492 I HA -0.187 3.983 4.170 0.000 0.000 0.245 492 I C 1.645 177.517 176.117 -0.407 0.000 1.104 492 I CA 0.458 61.359 61.300 -0.666 0.000 1.397 492 I CB -0.151 37.164 38.000 -1.142 0.000 1.072 492 I HN 0.088 nan 8.210 nan 0.000 0.417 493 F N 1.085 120.794 119.950 -0.401 0.000 2.134 493 F HA -0.178 4.349 4.527 0.000 0.000 0.299 493 F C 2.676 178.366 175.800 -0.184 0.000 1.097 493 F CA 1.243 59.069 58.000 -0.291 0.000 1.264 493 F CB -1.142 37.852 39.000 -0.010 0.000 1.001 493 F HN 0.020 nan 8.300 nan 0.000 0.479 494 R N -0.077 120.444 120.500 0.035 0.000 2.103 494 R HA -0.189 4.152 4.340 0.000 0.000 0.242 494 R C 2.567 178.817 176.300 -0.083 0.000 1.142 494 R CA 1.896 57.996 56.100 -0.000 0.000 0.960 494 R CB -0.497 29.785 30.300 -0.030 0.000 0.858 494 R HN 0.227 nan 8.270 nan 0.000 0.439 495 S N -0.643 114.950 115.700 -0.179 0.000 2.325 495 S HA -0.007 4.463 4.470 0.000 0.000 0.214 495 S C 1.987 176.299 174.600 -0.481 0.000 1.031 495 S CA 0.931 58.971 58.200 -0.267 0.000 0.972 495 S CB -0.308 62.750 63.200 -0.236 0.000 0.908 495 S HN 0.526 nan 8.310 nan 0.000 0.453 496 A N -0.315 122.187 122.820 -0.530 0.000 2.067 496 A HA 0.203 4.523 4.320 0.000 0.000 0.219 496 A C 1.581 178.590 177.584 -0.959 0.000 1.158 496 A CA 0.913 52.486 52.037 -0.774 0.000 0.661 496 A CB -0.639 17.903 19.000 -0.764 0.000 0.801 496 A HN 0.692 nan 8.150 nan 0.000 0.452 497 F N -3.002 116.633 119.950 -0.526 0.000 2.661 497 F HA 0.148 4.675 4.527 0.000 0.000 0.306 497 F C -0.104 175.713 175.800 0.028 0.000 1.094 497 F CA -0.708 57.090 58.000 -0.337 0.000 1.254 497 F CB 0.389 39.258 39.000 -0.218 0.000 1.040 497 F HN 0.322 nan 8.300 nan 0.000 0.562 498 W N 0.679 121.991 121.300 0.020 0.000 5.361 498 W HA -0.231 4.429 4.660 0.000 0.000 0.385 498 W C -0.375 176.134 176.519 -0.016 0.000 1.458 498 W CA 0.063 57.395 57.345 -0.021 0.000 0.922 498 W CB -2.076 27.352 29.460 -0.054 0.000 2.606 498 W HN -0.057 nan 8.180 nan 0.000 1.450 499 M N 0.107 119.813 119.600 0.177 0.000 2.277 499 M HA 0.215 4.695 4.480 0.000 0.000 0.350 499 M C 0.693 177.049 176.300 0.093 0.000 1.180 499 M CA -0.016 55.370 55.300 0.142 0.000 1.103 499 M CB 0.667 33.380 32.600 0.188 0.000 1.577 499 M HN -0.199 nan 8.290 nan 0.000 0.459 500 D N 1.702 122.142 120.400 0.067 0.000 2.350 500 D HA 0.045 4.685 4.640 0.000 0.000 0.249 500 D C 0.913 177.242 176.300 0.049 0.000 1.119 500 D CA 0.053 54.078 54.000 0.041 0.000 0.886 500 D CB 1.036 41.845 40.800 0.016 0.000 1.195 500 D HN 0.641 nan 8.370 nan 0.000 0.437 501 E N 1.973 122.195 120.200 0.038 0.000 2.204 501 E HA -0.211 4.139 4.350 0.000 0.000 0.195 501 E C 0.986 177.613 176.600 0.045 0.000 0.990 501 E CA 1.086 57.511 56.400 0.041 0.000 0.821 501 E CB 0.189 29.900 29.700 0.019 0.000 0.750 501 E HN 0.458 nan 8.360 nan 0.000 0.477 502 E N -0.102 120.118 120.200 0.033 0.000 2.233 502 E HA -0.221 4.129 4.350 0.000 0.000 0.199 502 E C 1.981 178.612 176.600 0.052 0.000 1.004 502 E CA 0.966 57.387 56.400 0.034 0.000 0.819 502 E CB 0.008 29.715 29.700 0.011 0.000 0.738 502 E HN 0.219 nan 8.360 nan 0.000 0.478 503 R N -0.182 120.345 120.500 0.045 0.000 2.290 503 R HA 0.187 4.527 4.340 0.000 0.000 0.197 503 R C 0.448 176.834 176.300 0.143 0.000 0.913 503 R CA -0.134 55.990 56.100 0.041 0.000 1.040 503 R CB 0.465 30.754 30.300 -0.019 0.000 0.992 503 R HN 0.052 nan 8.270 nan 0.000 0.500 504 I N 2.180 122.831 120.570 0.136 0.000 2.441 504 I HA 0.067 4.237 4.170 0.000 0.000 0.287 504 I C -0.179 176.015 176.117 0.128 0.000 1.049 504 I CA -0.029 61.361 61.300 0.151 0.000 1.381 504 I CB 0.946 39.029 38.000 0.138 0.000 1.409 504 I HN -0.061 nan 8.210 nan 0.000 0.523 505 L N 7.104 128.397 121.223 0.117 0.000 2.313 505 L HA 0.324 4.664 4.340 0.000 0.000 0.273 505 L C 0.208 177.045 176.870 -0.054 0.000 1.028 505 L CA -0.359 54.497 54.840 0.027 0.000 0.871 505 L CB 0.438 42.521 42.059 0.039 0.000 1.242 505 L HN 0.579 nan 8.230 nan 0.000 0.434 506 E N 4.846 124.996 120.200 -0.083 0.000 1.881 506 E HA 0.072 4.422 4.350 0.000 0.000 0.264 506 E C 0.741 177.227 176.600 -0.190 0.000 1.243 506 E CA 0.109 56.438 56.400 -0.119 0.000 0.965 506 E CB 0.382 30.019 29.700 -0.105 0.000 1.055 506 E HN 0.646 nan 8.360 nan 0.000 0.412 507 I N -0.950 119.494 120.570 -0.209 0.000 4.541 507 I HA 0.368 4.538 4.170 0.000 0.000 0.337 507 I C 0.592 176.602 176.117 -0.178 0.000 1.338 507 I CA -0.393 60.760 61.300 -0.245 0.000 1.244 507 I CB 0.580 38.348 38.000 -0.387 0.000 1.417 507 I HN 0.455 nan 8.210 nan 0.000 0.501 508 G N 1.613 110.291 108.800 -0.204 0.000 2.795 508 G HA2 -0.227 3.734 3.960 0.000 0.000 0.664 508 G HA3 -0.227 3.734 3.960 0.000 0.000 0.664 508 G C -1.236 173.567 174.900 -0.162 0.000 1.381 508 G CA -0.608 44.363 45.100 -0.214 0.000 0.853 508 G HN 0.222 nan 8.290 nan 0.000 0.545 509 Y N 0.757 121.092 120.300 0.059 0.000 2.313 509 Y HA 0.457 5.007 4.550 0.000 0.000 0.332 509 Y C -0.880 175.044 175.900 0.039 0.000 1.071 509 Y CA -1.698 56.448 58.100 0.077 0.000 1.169 509 Y CB 1.492 40.021 38.460 0.114 0.000 1.192 509 Y HN 0.255 nan 8.280 nan 0.000 0.487 510 P HA -0.185 nan 4.420 nan 0.000 0.221 510 P C 0.988 178.279 177.300 -0.015 0.000 1.145 510 P CA 1.650 64.828 63.100 0.131 0.000 0.795 510 P CB 0.196 32.020 31.700 0.205 0.000 0.775 511 R N -1.445 119.073 120.500 0.029 0.000 2.276 511 R HA 0.100 4.440 4.340 0.000 0.000 0.203 511 R C 1.123 177.309 176.300 -0.191 0.000 1.017 511 R CA 0.957 56.940 56.100 -0.194 0.000 1.010 511 R CB -0.828 29.510 30.300 0.063 0.000 0.900 511 R HN 0.067 nan 8.270 nan 0.000 0.469 512 N N 0.683 119.389 118.700 0.009 0.000 2.230 512 N HA -0.009 4.731 4.740 0.000 0.000 0.202 512 N C -0.019 175.503 175.510 0.020 0.000 1.119 512 N CA 0.236 53.333 53.050 0.079 0.000 0.851 512 N CB 0.421 39.031 38.487 0.204 0.000 0.990 512 N HN 0.215 nan 8.380 nan 0.000 0.497 513 D N 0.398 120.756 120.400 -0.070 0.000 2.097 513 D HA -0.122 4.518 4.640 0.000 0.000 0.195 513 D C 2.102 178.397 176.300 -0.008 0.000 0.989 513 D CA 1.017 54.994 54.000 -0.038 0.000 0.827 513 D CB -0.187 40.581 40.800 -0.053 0.000 0.966 513 D HN 0.140 nan 8.370 nan 0.000 0.456 514 V N -0.030 119.855 119.914 -0.048 0.000 2.469 514 V HA -0.205 3.915 4.120 0.000 0.000 0.251 514 V C 2.458 178.627 176.094 0.126 0.000 1.064 514 V CA 1.131 63.476 62.300 0.075 0.000 1.066 514 V CB -1.037 30.883 31.823 0.162 0.000 0.667 514 V HN 0.181 nan 8.190 nan 0.000 0.461 515 L N -0.366 120.926 121.223 0.114 0.000 2.265 515 L HA -0.078 4.262 4.340 0.000 0.000 0.215 515 L C 2.318 179.255 176.870 0.110 0.000 1.117 515 L CA 0.966 55.889 54.840 0.139 0.000 0.782 515 L CB -0.389 41.768 42.059 0.163 0.000 0.914 515 L HN 0.316 nan 8.230 nan 0.000 0.441 516 V N -1.289 118.680 119.914 0.092 0.000 2.690 516 V HA -0.016 4.104 4.120 0.000 0.000 0.240 516 V C 1.874 178.014 176.094 0.076 0.000 1.078 516 V CA 0.771 63.121 62.300 0.083 0.000 1.102 516 V CB -0.320 31.546 31.823 0.072 0.000 0.800 516 V HN 0.367 nan 8.190 nan 0.000 0.479 517 N N 0.853 119.596 118.700 0.071 0.000 2.396 517 N HA -0.039 4.702 4.740 0.000 0.000 0.180 517 N C 1.423 176.978 175.510 0.076 0.000 1.028 517 N CA 0.882 53.971 53.050 0.065 0.000 0.893 517 N CB 0.011 38.531 38.487 0.055 0.000 0.967 517 N HN 0.413 nan 8.380 nan 0.000 0.440 518 R N -0.631 119.936 120.500 0.112 0.000 2.549 518 R HA 0.333 4.673 4.340 0.000 0.000 0.361 518 R C 1.099 177.512 176.300 0.188 0.000 0.969 518 R CA 0.009 56.205 56.100 0.160 0.000 1.158 518 R CB 0.301 30.735 30.300 0.222 0.000 1.456 518 R HN 0.017 nan 8.270 nan 0.000 0.540 519 A N 1.534 124.436 122.820 0.136 0.000 2.076 519 A HA -0.141 4.179 4.320 0.000 0.000 0.220 519 A C 1.322 178.965 177.584 0.098 0.000 1.160 519 A CA 1.336 53.442 52.037 0.114 0.000 0.653 519 A CB -0.147 18.900 19.000 0.079 0.000 0.801 519 A HN 0.169 nan 8.150 nan 0.000 0.455 520 N N -0.216 118.541 118.700 0.095 0.000 2.187 520 N HA 0.028 4.768 4.740 0.000 0.000 0.212 520 N C -0.522 175.041 175.510 0.090 0.000 1.152 520 N CA -0.025 53.071 53.050 0.077 0.000 0.872 520 N CB 0.300 38.821 38.487 0.056 0.000 1.025 520 N HN 0.346 nan 8.380 nan 0.000 0.514 521 D N 1.771 122.250 120.400 0.131 0.000 2.470 521 D HA 0.032 4.672 4.640 0.000 0.000 0.226 521 D C 1.069 177.461 176.300 0.154 0.000 1.196 521 D CA 0.002 54.090 54.000 0.147 0.000 0.979 521 D CB 0.615 41.530 40.800 0.191 0.000 1.059 521 D HN -0.048 nan 8.370 nan 0.000 0.515 522 Q N 2.020 121.880 119.800 0.101 0.000 2.181 522 Q HA -0.189 4.151 4.340 0.000 0.000 0.205 522 Q C 1.475 177.528 176.000 0.088 0.000 0.980 522 Q CA 0.956 56.807 55.803 0.079 0.000 0.862 522 Q CB 0.154 28.925 28.738 0.054 0.000 0.905 522 Q HN 0.698 nan 8.270 nan 0.000 0.429 523 E N -0.696 119.569 120.200 0.107 0.000 2.106 523 E HA -0.193 4.157 4.350 0.000 0.000 0.192 523 E C 1.712 178.411 176.600 0.164 0.000 0.984 523 E CA 0.634 57.100 56.400 0.111 0.000 0.806 523 E CB -0.061 29.698 29.700 0.099 0.000 0.750 523 E HN 0.299 nan 8.360 nan 0.000 0.458 524 Y N 1.200 121.530 120.300 0.051 0.000 2.263 524 Y HA -0.072 4.479 4.550 0.000 0.000 0.292 524 Y C 1.861 177.801 175.900 0.067 0.000 1.130 524 Y CA 1.067 59.204 58.100 0.062 0.000 1.179 524 Y CB -0.252 38.248 38.460 0.067 0.000 0.998 524 Y HN 0.018 nan 8.280 nan 0.000 0.532 525 L N -0.140 121.081 121.223 -0.003 0.000 2.079 525 L HA -0.235 4.105 4.340 0.000 0.000 0.210 525 L C 1.842 178.672 176.870 -0.066 0.000 1.081 525 L CA 1.763 56.544 54.840 -0.099 0.000 0.752 525 L CB -0.577 41.477 42.059 -0.007 0.000 0.896 525 L HN 0.179 nan 8.230 nan 0.000 0.433 526 D N -0.218 120.183 120.400 0.002 0.000 2.149 526 D HA -0.131 4.509 4.640 0.000 0.000 0.201 526 D C 2.095 178.413 176.300 0.029 0.000 0.972 526 D CA 0.811 54.822 54.000 0.018 0.000 0.835 526 D CB 0.035 40.857 40.800 0.037 0.000 0.966 526 D HN 0.314 nan 8.370 nan 0.000 0.476 527 E N 0.416 120.646 120.200 0.050 0.000 2.049 527 E HA -0.161 4.189 4.350 0.000 0.000 0.198 527 E C 2.288 178.934 176.600 0.077 0.000 1.007 527 E CA 0.803 57.253 56.400 0.083 0.000 0.809 527 E CB -0.132 29.647 29.700 0.132 0.000 0.749 527 E HN 0.308 nan 8.360 nan 0.000 0.450 528 I N 0.715 121.272 120.570 -0.023 0.000 2.194 528 I HA -0.317 3.853 4.170 0.000 0.000 0.246 528 I C 2.501 178.616 176.117 -0.003 0.000 1.093 528 I CA 1.312 62.588 61.300 -0.041 0.000 1.355 528 I CB -0.399 37.488 38.000 -0.189 0.000 1.046 528 I HN 0.056 nan 8.210 nan 0.000 0.413 529 R N 0.365 120.856 120.500 -0.016 0.000 2.115 529 R HA -0.111 4.229 4.340 0.000 0.000 0.230 529 R C 2.427 178.749 176.300 0.037 0.000 1.111 529 R CA 1.987 58.085 56.100 -0.004 0.000 0.976 529 R CB -0.448 29.846 30.300 -0.009 0.000 0.870 529 R HN 0.550 nan 8.270 nan 0.000 0.445 530 T N -3.112 111.478 114.554 0.061 0.000 3.009 530 T HA -0.102 4.248 4.350 0.000 0.000 0.258 530 T C 1.717 176.480 174.700 0.104 0.000 1.063 530 T CA 0.889 63.028 62.100 0.065 0.000 1.139 530 T CB -0.342 68.555 68.868 0.049 0.000 0.890 530 T HN 0.382 nan 8.240 nan 0.000 0.471 531 H N 1.103 120.197 119.070 0.040 0.000 2.457 531 H HA 0.129 4.685 4.556 0.000 0.000 0.297 531 H C 1.417 176.790 175.328 0.074 0.000 1.092 531 H CA 1.095 57.184 56.048 0.068 0.000 1.309 531 H CB -0.283 29.547 29.762 0.113 0.000 1.382 531 H HN 0.313 nan 8.280 nan 0.000 0.535 532 L N 0.308 121.679 121.223 0.247 0.000 2.700 532 L HA 0.079 4.419 4.340 0.000 0.000 0.234 532 L C 0.164 177.077 176.870 0.072 0.000 1.156 532 L CA -0.148 54.783 54.840 0.151 0.000 0.946 532 L CB 0.056 42.133 42.059 0.031 0.000 1.216 532 L HN 0.334 nan 8.230 nan 0.000 0.493 533 N N 1.282 120.018 118.700 0.060 0.000 2.716 533 N HA -0.188 4.552 4.740 0.000 0.000 0.250 533 N C -0.217 175.311 175.510 0.031 0.000 1.033 533 N CA 0.756 53.827 53.050 0.036 0.000 0.727 533 N CB -1.110 37.395 38.487 0.029 0.000 0.950 533 N HN 0.381 nan 8.380 nan 0.000 0.541 534 L N 0.864 122.103 121.223 0.025 0.000 2.331 534 L HA 0.277 4.617 4.340 0.000 0.000 0.278 534 L C -1.387 175.497 176.870 0.023 0.000 1.106 534 L CA -1.362 53.489 54.840 0.019 0.000 0.824 534 L CB 0.243 42.303 42.059 0.003 0.000 1.142 534 L HN -0.182 nan 8.230 nan 0.000 0.443 535 P HA 0.050 nan 4.420 nan 0.000 0.266 535 P C 0.213 177.525 177.300 0.019 0.000 1.193 535 P CA 0.021 63.141 63.100 0.032 0.000 0.770 535 P CB 0.768 32.499 31.700 0.051 0.000 0.836 536 S N 1.119 116.827 115.700 0.014 0.000 2.348 536 S HA -0.119 4.351 4.470 0.000 0.000 0.219 536 S C 1.238 175.835 174.600 -0.006 0.000 1.033 536 S CA 1.310 59.512 58.200 0.005 0.000 0.974 536 S CB -0.607 62.597 63.200 0.006 0.000 0.868 536 S HN 0.690 nan 8.310 nan 0.000 0.459 537 D N 1.432 121.828 120.400 -0.006 0.000 2.392 537 D HA -0.041 4.599 4.640 0.000 0.000 0.228 537 D C 0.126 176.402 176.300 -0.041 0.000 1.003 537 D CA 0.519 54.507 54.000 -0.020 0.000 0.917 537 D CB -0.109 40.683 40.800 -0.014 0.000 0.890 537 D HN 0.254 nan 8.370 nan 0.000 0.532 538 K N 0.795 121.174 120.400 -0.036 0.000 2.235 538 K HA 0.254 4.574 4.320 0.000 0.000 0.266 538 K C 0.333 176.872 176.600 -0.102 0.000 0.980 538 K CA -0.685 55.567 56.287 -0.059 0.000 0.849 538 K CB 2.109 34.616 32.500 0.010 0.000 1.098 538 K HN -0.140 nan 8.250 nan 0.000 0.445 539 K N 1.065 121.325 120.400 -0.234 0.000 2.149 539 K HA 0.276 4.596 4.320 0.000 0.000 0.245 539 K C -0.408 176.118 176.600 -0.123 0.000 1.024 539 K CA -0.405 55.728 56.287 -0.256 0.000 0.899 539 K CB 0.915 33.121 32.500 -0.490 0.000 1.038 539 K HN 0.180 nan 8.250 nan 0.000 0.496 540 V N 3.078 122.983 119.914 -0.016 0.000 2.443 540 V HA 0.324 4.444 4.120 0.000 0.000 0.293 540 V C -0.363 175.793 176.094 0.104 0.000 1.021 540 V CA -0.697 61.633 62.300 0.051 0.000 0.848 540 V CB 1.287 33.120 31.823 0.015 0.000 0.998 540 V HN 0.533 nan 8.190 nan 0.000 0.424 541 I N 5.280 125.910 120.570 0.100 0.000 2.336 541 I HA 0.484 4.654 4.170 0.000 0.000 0.292 541 I C -0.026 176.073 176.117 -0.030 0.000 0.991 541 I CA -0.261 61.056 61.300 0.029 0.000 1.227 541 I CB 1.559 39.537 38.000 -0.038 0.000 1.366 541 I HN 0.542 nan 8.210 nan 0.000 0.466 542 M N 7.078 126.653 119.600 -0.042 0.000 2.180 542 M HA 0.351 4.831 4.480 0.000 0.000 0.350 542 M C -1.715 174.590 176.300 0.009 0.000 1.125 542 M CA -0.572 54.707 55.300 -0.035 0.000 1.031 542 M CB 1.253 33.831 32.600 -0.036 0.000 1.623 542 M HN 0.547 nan 8.290 nan 0.000 0.451 543 Y N 4.226 124.453 120.300 -0.121 0.000 2.335 543 Y HA 0.676 5.226 4.550 0.000 0.000 0.338 543 Y C -1.334 174.536 175.900 -0.050 0.000 0.977 543 Y CA -1.368 56.670 58.100 -0.104 0.000 1.114 543 Y CB 1.565 39.958 38.460 -0.111 0.000 1.182 543 Y HN 0.699 nan 8.280 nan 0.000 0.463 544 A N 8.666 131.298 122.820 -0.313 0.000 3.082 544 A HA 0.501 4.821 4.320 0.000 0.000 0.328 544 A C -3.070 174.324 177.584 -0.317 0.000 1.089 544 A CA -1.453 50.401 52.037 -0.306 0.000 0.802 544 A CB -0.144 18.808 19.000 -0.080 0.000 1.138 544 A HN 0.496 nan 8.150 nan 0.000 0.474 545 P HA 0.292 nan 4.420 nan 0.000 0.275 545 P C 0.626 177.896 177.300 -0.049 0.000 1.227 545 P CA 0.303 63.258 63.100 -0.241 0.000 0.781 545 P CB 0.795 32.362 31.700 -0.221 0.000 0.906 546 T N -0.216 114.350 114.554 0.021 0.000 2.802 546 T HA 0.037 4.387 4.350 0.000 0.000 0.305 546 T C 0.078 174.891 174.700 0.188 0.000 1.053 546 T CA -0.869 61.314 62.100 0.138 0.000 1.058 546 T CB 0.468 69.456 68.868 0.198 0.000 0.988 546 T HN 0.466 nan 8.240 nan 0.000 0.539 547 W N 1.916 123.238 121.300 0.036 0.000 2.210 547 W HA 0.310 4.970 4.660 0.000 0.000 0.330 547 W C -0.453 176.084 176.519 0.031 0.000 1.334 547 W CA -0.708 56.621 57.345 -0.026 0.000 1.227 547 W CB 0.404 29.748 29.460 -0.195 0.000 1.178 547 W HN 0.686 nan 8.180 nan 0.000 0.560 548 R N 4.266 124.223 120.500 -0.906 0.000 2.480 548 R HA 0.080 4.420 4.340 0.000 0.000 0.306 548 R C 0.705 176.325 176.300 -1.133 0.000 0.958 548 R CA -0.641 55.013 56.100 -0.743 0.000 0.861 548 R CB 1.583 31.691 30.300 -0.320 0.000 1.171 548 R HN 0.422 nan 8.270 nan 0.000 0.445 549 D N 1.090 121.100 120.400 -0.650 0.000 2.092 549 D HA -0.220 4.420 4.640 0.000 0.000 0.193 549 D C 1.305 177.469 176.300 -0.227 0.000 0.994 549 D CA 1.453 55.238 54.000 -0.359 0.000 0.828 549 D CB 0.037 40.771 40.800 -0.110 0.000 0.963 549 D HN 0.607 nan 8.370 nan 0.000 0.450 550 D N 0.823 121.122 120.400 -0.169 0.000 2.242 550 D HA -0.229 4.411 4.640 0.000 0.000 0.190 550 D C 1.164 177.424 176.300 -0.066 0.000 1.012 550 D CA 1.325 55.273 54.000 -0.085 0.000 0.875 550 D CB -0.112 40.649 40.800 -0.064 0.000 0.922 550 D HN 0.363 nan 8.370 nan 0.000 0.448 551 E N -1.412 118.703 120.200 -0.141 0.000 2.489 551 E HA 0.013 4.363 4.350 0.000 0.000 0.193 551 E C 0.038 176.635 176.600 -0.006 0.000 1.057 551 E CA -0.470 55.883 56.400 -0.077 0.000 0.866 551 E CB -0.063 29.584 29.700 -0.088 0.000 0.916 551 E HN 0.335 nan 8.360 nan 0.000 0.500 552 F N 2.375 122.264 119.950 -0.101 0.000 2.424 552 F HA 0.233 4.760 4.527 0.000 0.000 0.356 552 F C -0.142 175.665 175.800 0.012 0.000 1.110 552 F CA -0.769 57.256 58.000 0.042 0.000 1.161 552 F CB 0.620 39.733 39.000 0.189 0.000 1.115 552 F HN -0.272 nan 8.300 nan 0.000 0.507 553 V N 1.146 120.764 119.914 -0.493 0.000 3.178 553 V HA 0.571 4.691 4.120 0.000 0.000 0.302 553 V C -0.121 175.657 176.094 -0.526 0.000 1.262 553 V CA -1.052 61.038 62.300 -0.350 0.000 1.030 553 V CB 1.202 32.913 31.823 -0.187 0.000 1.074 553 V HN 0.801 nan 8.190 nan 0.000 0.438 554 S N 1.172 116.678 115.700 -0.323 0.000 3.783 554 S HA -0.180 4.291 4.470 0.000 0.000 0.360 554 S C 0.700 175.149 174.600 -0.251 0.000 1.006 554 S CA 1.145 59.168 58.200 -0.294 0.000 1.115 554 S CB -1.527 61.361 63.200 -0.519 0.000 0.893 554 S HN 1.553 nan 8.310 nan 0.000 0.475 555 K N -1.509 118.793 120.400 -0.162 0.000 3.445 555 K HA -0.236 4.084 4.320 0.000 0.000 0.316 555 K C 0.833 177.339 176.600 -0.158 0.000 1.278 555 K CA 1.672 57.946 56.287 -0.022 0.000 0.976 555 K CB -1.806 30.718 32.500 0.040 0.000 1.238 555 K HN 1.780 nan 8.250 nan 0.000 0.430 556 G N -0.296 108.186 108.800 -0.531 0.000 2.198 556 G HA2 -0.356 3.604 3.960 0.000 0.000 0.257 556 G HA3 -0.356 3.604 3.960 0.000 0.000 0.257 556 G C 0.709 175.514 174.900 -0.158 0.000 1.042 556 G CA 0.550 45.379 45.100 -0.450 0.000 0.791 556 G HN 0.151 nan 8.290 nan 0.000 0.502 557 K N -0.815 119.504 120.400 -0.135 0.000 2.044 557 K HA 0.092 4.412 4.320 0.000 0.000 0.204 557 K C 0.903 177.578 176.600 0.125 0.000 1.045 557 K CA 1.592 57.901 56.287 0.035 0.000 0.951 557 K CB 0.007 32.590 32.500 0.138 0.000 0.738 557 K HN 0.856 nan 8.250 nan 0.000 0.443 558 Y N 0.989 121.273 120.300 -0.026 0.000 2.326 558 Y HA 0.449 4.999 4.550 0.000 0.000 0.329 558 Y C -0.515 175.385 175.900 0.000 0.000 0.973 558 Y CA -2.672 55.424 58.100 -0.006 0.000 1.162 558 Y CB 0.271 38.735 38.460 0.006 0.000 1.147 558 Y HN -0.225 nan 8.280 nan 0.000 0.456 559 L N 0.638 121.885 121.223 0.041 0.000 2.421 559 L HA 0.572 4.912 4.340 0.000 0.000 0.263 559 L C -0.381 176.566 176.870 0.130 0.000 1.122 559 L CA -1.492 53.364 54.840 0.028 0.000 0.804 559 L CB 0.079 42.166 42.059 0.046 0.000 1.150 559 L HN 0.650 nan 8.230 nan 0.000 0.457 560 F N 2.243 122.200 119.950 0.012 0.000 2.504 560 F HA 0.236 4.763 4.527 0.000 0.000 0.369 560 F C 0.998 176.822 175.800 0.039 0.000 1.082 560 F CA -0.271 57.753 58.000 0.040 0.000 1.216 560 F CB 0.205 39.218 39.000 0.020 0.000 1.108 560 F HN 0.826 nan 8.300 nan 0.000 0.554 561 E N 5.659 125.567 120.200 -0.487 0.000 2.812 561 E HA -0.127 4.223 4.350 0.000 0.000 0.276 561 E C -0.457 176.041 176.600 -0.169 0.000 0.946 561 E CA -0.243 55.957 56.400 -0.333 0.000 0.971 561 E CB 0.155 29.593 29.700 -0.436 0.000 0.960 561 E HN 0.627 nan 8.360 nan 0.000 0.479 562 L N 2.852 124.043 121.223 -0.053 0.000 2.615 562 L HA -0.133 4.207 4.340 0.000 0.000 0.284 562 L C 1.731 178.596 176.870 -0.009 0.000 1.237 562 L CA -0.109 54.741 54.840 0.017 0.000 0.905 562 L CB -0.055 42.033 42.059 0.050 0.000 1.149 562 L HN 0.579 nan 8.230 nan 0.000 0.499 563 K N 2.968 123.356 120.400 -0.019 0.000 2.173 563 K HA -0.207 4.113 4.320 0.000 0.000 0.207 563 K C 1.572 178.152 176.600 -0.033 0.000 1.046 563 K CA 1.527 57.770 56.287 -0.073 0.000 0.929 563 K CB -0.294 31.901 32.500 -0.510 0.000 0.720 563 K HN 0.669 nan 8.250 nan 0.000 0.453 564 I N 1.114 121.645 120.570 -0.065 0.000 3.176 564 I HA -0.165 4.005 4.170 0.000 0.000 0.275 564 I C -0.584 175.289 176.117 -0.407 0.000 1.298 564 I CA 0.342 61.397 61.300 -0.408 0.000 1.445 564 I CB 0.006 37.640 38.000 -0.609 0.000 1.075 564 I HN 0.211 nan 8.210 nan 0.000 0.482 565 D N 0.721 120.989 120.400 -0.220 0.000 3.908 565 D HA -0.211 4.429 4.640 0.000 0.000 0.237 565 D C 0.780 176.987 176.300 -0.154 0.000 1.091 565 D CA 0.352 54.273 54.000 -0.132 0.000 1.147 565 D CB -0.812 39.967 40.800 -0.035 0.000 0.857 565 D HN 0.276 nan 8.370 nan 0.000 0.410 566 L N 1.629 122.729 121.223 -0.204 0.000 2.093 566 L HA -0.128 4.212 4.340 0.000 0.000 0.208 566 L C 2.218 178.975 176.870 -0.189 0.000 1.085 566 L CA 1.022 55.672 54.840 -0.316 0.000 0.755 566 L CB -0.233 41.383 42.059 -0.739 0.000 0.904 566 L HN 0.366 nan 8.230 nan 0.000 0.435 567 D N 0.244 120.624 120.400 -0.035 0.000 2.149 567 D HA -0.220 4.420 4.640 0.000 0.000 0.198 567 D C 1.872 178.249 176.300 0.127 0.000 0.990 567 D CA 1.359 55.467 54.000 0.180 0.000 0.839 567 D CB 0.039 40.946 40.800 0.179 0.000 0.948 567 D HN 0.275 nan 8.370 nan 0.000 0.460 568 N N -0.164 118.580 118.700 0.074 0.000 2.171 568 N HA -0.051 4.689 4.740 0.000 0.000 0.184 568 N C 2.116 177.626 175.510 0.000 0.000 1.021 568 N CA 0.592 53.683 53.050 0.068 0.000 0.854 568 N CB -0.203 38.402 38.487 0.197 0.000 0.994 568 N HN 0.108 nan 8.380 nan 0.000 0.426 569 L N -0.640 120.571 121.223 -0.020 0.000 2.042 569 L HA -0.211 4.129 4.340 0.000 0.000 0.210 569 L C 2.018 178.853 176.870 -0.059 0.000 1.076 569 L CA 1.236 56.073 54.840 -0.005 0.000 0.749 569 L CB -0.621 41.483 42.059 0.075 0.000 0.893 569 L HN 0.305 nan 8.230 nan 0.000 0.432 570 Y N 0.960 121.068 120.300 -0.320 0.000 2.128 570 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 570 Y C 2.625 178.271 175.900 -0.423 0.000 1.154 570 Y CA 1.644 59.286 58.100 -0.763 0.000 1.149 570 Y CB -0.221 38.042 38.460 -0.328 0.000 0.976 570 Y HN -0.002 nan 8.280 nan 0.000 0.505 571 K N -0.305 119.987 120.400 -0.180 0.000 2.063 571 K HA -0.177 4.143 4.320 0.000 0.000 0.208 571 K C 1.928 178.406 176.600 -0.205 0.000 1.048 571 K CA 1.766 57.931 56.287 -0.202 0.000 0.928 571 K CB -0.029 32.420 32.500 -0.085 0.000 0.713 571 K HN 0.357 nan 8.250 nan 0.000 0.442 572 E N -0.234 119.865 120.200 -0.168 0.000 2.250 572 E HA -0.037 4.313 4.350 0.000 0.000 0.192 572 E C 1.521 178.028 176.600 -0.155 0.000 0.986 572 E CA 0.827 57.140 56.400 -0.145 0.000 0.849 572 E CB 0.430 30.053 29.700 -0.129 0.000 0.797 572 E HN 0.311 nan 8.360 nan 0.000 0.482 573 L N -1.000 120.109 121.223 -0.190 0.000 3.039 573 L HA 0.288 4.628 4.340 0.000 0.000 0.269 573 L C 1.941 178.762 176.870 -0.081 0.000 1.169 573 L CA 0.135 54.921 54.840 -0.090 0.000 0.986 573 L CB 0.474 42.473 42.059 -0.100 0.000 1.377 573 L HN 0.011 nan 8.230 nan 0.000 0.575 574 G N 0.064 108.611 108.800 -0.421 0.000 2.564 574 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 574 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 574 G C 0.915 175.698 174.900 -0.196 0.000 1.124 574 G CA 0.894 45.652 45.100 -0.570 0.000 0.764 574 G HN 0.256 nan 8.290 nan 0.000 0.550 575 D N 0.145 120.483 120.400 -0.103 0.000 2.338 575 D HA 0.010 4.650 4.640 0.000 0.000 0.224 575 D C 1.555 177.874 176.300 0.031 0.000 0.967 575 D CA 0.525 54.500 54.000 -0.041 0.000 0.896 575 D CB 0.078 40.841 40.800 -0.061 0.000 1.028 575 D HN 0.123 nan 8.370 nan 0.000 0.493 576 D N -0.986 119.472 120.400 0.098 0.000 2.338 576 D HA 0.027 4.667 4.640 0.000 0.000 0.208 576 D C 0.094 176.360 176.300 -0.056 0.000 0.997 576 D CA 0.403 54.421 54.000 0.030 0.000 0.880 576 D CB 0.562 41.394 40.800 0.054 0.000 0.980 576 D HN 0.246 nan 8.370 nan 0.000 0.509 577 Y N -0.357 120.001 120.300 0.097 0.000 2.509 577 Y HA 0.492 5.042 4.550 0.000 0.000 0.341 577 Y C -0.128 175.919 175.900 0.244 0.000 1.038 577 Y CA -1.048 57.134 58.100 0.136 0.000 1.089 577 Y CB 2.454 40.992 38.460 0.129 0.000 1.241 577 Y HN -0.389 nan 8.280 nan 0.000 0.468 578 V N 4.373 124.441 119.914 0.256 0.000 2.680 578 V HA 0.537 4.657 4.120 0.000 0.000 0.309 578 V C -1.150 174.892 176.094 -0.088 0.000 1.052 578 V CA -0.963 61.392 62.300 0.091 0.000 0.908 578 V CB 1.945 33.801 31.823 0.054 0.000 1.001 578 V HN 0.693 nan 8.190 nan 0.000 0.431 579 I N 6.617 126.953 120.570 -0.391 0.000 2.406 579 I HA 0.507 4.677 4.170 0.000 0.000 0.290 579 I C -1.221 174.748 176.117 -0.246 0.000 0.999 579 I CA -0.757 60.348 61.300 -0.325 0.000 1.124 579 I CB 1.450 39.173 38.000 -0.461 0.000 1.289 579 I HN 0.552 nan 8.210 nan 0.000 0.441 580 L N 7.920 129.062 121.223 -0.135 0.000 2.265 580 L HA 0.406 4.746 4.340 0.000 0.000 0.288 580 L C -0.688 176.146 176.870 -0.059 0.000 1.058 580 L CA -0.588 54.191 54.840 -0.102 0.000 0.809 580 L CB 1.025 43.026 42.059 -0.098 0.000 1.179 580 L HN 0.495 nan 8.230 nan 0.000 0.429 581 L N 4.644 125.835 121.223 -0.053 0.000 2.264 581 L HA 0.425 4.765 4.340 0.000 0.000 0.287 581 L C 0.363 177.209 176.870 -0.039 0.000 1.039 581 L CA -0.284 54.545 54.840 -0.019 0.000 0.829 581 L CB 0.819 42.878 42.059 -0.001 0.000 1.211 581 L HN 0.571 nan 8.230 nan 0.000 0.427 582 R N 4.462 124.922 120.500 -0.066 0.000 2.825 582 R HA 0.385 4.725 4.340 0.000 0.000 0.261 582 R C -0.304 175.964 176.300 -0.055 0.000 1.341 582 R CA -0.401 55.667 56.100 -0.052 0.000 1.353 582 R CB 0.286 30.556 30.300 -0.049 0.000 1.191 582 R HN 0.467 nan 8.270 nan 0.000 0.590 583 M N 0.976 120.567 119.600 -0.015 0.000 2.363 583 M HA 0.221 4.701 4.480 0.000 0.000 0.280 583 M C 0.525 176.875 176.300 0.083 0.000 1.182 583 M CA -0.682 54.638 55.300 0.033 0.000 0.974 583 M CB 0.285 32.923 32.600 0.063 0.000 1.452 583 M HN 0.424 nan 8.290 nan 0.000 0.507 584 H N 0.777 119.877 119.070 0.050 0.000 2.629 584 H HA 0.015 4.571 4.556 0.000 0.000 0.357 584 H C 0.449 175.746 175.328 -0.052 0.000 1.121 584 H CA 0.222 56.266 56.048 -0.005 0.000 1.406 584 H CB 0.791 30.530 29.762 -0.039 0.000 1.456 584 H HN 0.696 nan 8.280 nan 0.000 0.579 585 Y N 3.476 123.378 120.300 -0.664 0.000 2.241 585 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 585 Y C 1.810 177.614 175.900 -0.160 0.000 1.166 585 Y CA 1.253 59.136 58.100 -0.362 0.000 1.203 585 Y CB -0.551 37.671 38.460 -0.397 0.000 0.977 585 Y HN 0.500 nan 8.280 nan 0.000 0.529 586 L N -0.102 120.656 121.223 -0.776 0.000 2.109 586 L HA -0.109 4.231 4.340 0.000 0.000 0.207 586 L C 2.453 179.313 176.870 -0.016 0.000 1.086 586 L CA 1.100 55.696 54.840 -0.407 0.000 0.760 586 L CB -0.342 41.472 42.059 -0.408 0.000 0.910 586 L HN 0.317 nan 8.230 nan 0.000 0.437 587 I N -1.170 119.461 120.570 0.102 0.000 2.193 587 I HA -0.286 3.884 4.170 0.000 0.000 0.240 587 I C 2.814 178.984 176.117 0.089 0.000 1.084 587 I CA 1.226 62.618 61.300 0.153 0.000 1.365 587 I CB -0.487 37.644 38.000 0.219 0.000 1.064 587 I HN 0.192 nan 8.210 nan 0.000 0.410 588 S N 2.473 118.213 115.700 0.067 0.000 2.381 588 S HA -0.248 4.222 4.470 0.000 0.000 0.230 588 S C 1.429 176.064 174.600 0.059 0.000 1.052 588 S CA 2.443 60.678 58.200 0.057 0.000 1.068 588 S CB -0.712 62.519 63.200 0.050 0.000 0.918 588 S HN 0.643 nan 8.310 nan 0.000 0.448 589 N N 0.676 119.415 118.700 0.064 0.000 2.295 589 N HA 0.463 5.203 4.740 0.000 0.000 0.221 589 N C 0.308 175.856 175.510 0.063 0.000 1.129 589 N CA 0.542 53.631 53.050 0.066 0.000 0.836 589 N CB 0.256 38.791 38.487 0.081 0.000 1.040 589 N HN 0.407 nan 8.380 nan 0.000 0.494 590 A N -0.350 122.507 122.820 0.063 0.000 2.340 590 A HA 0.332 4.652 4.320 0.000 0.000 0.213 590 A C 0.491 178.114 177.584 0.065 0.000 1.299 590 A CA -0.379 51.696 52.037 0.063 0.000 0.994 590 A CB 0.219 19.252 19.000 0.056 0.000 1.132 590 A HN 0.237 nan 8.150 nan 0.000 0.519 591 L N 1.431 122.692 121.223 0.063 0.000 2.514 591 L HA 0.088 4.428 4.340 0.000 0.000 0.280 591 L C -0.482 176.423 176.870 0.058 0.000 1.223 591 L CA 0.146 55.023 54.840 0.060 0.000 0.864 591 L CB 0.466 42.559 42.059 0.056 0.000 1.118 591 L HN 0.222 nan 8.230 nan 0.000 0.494 592 D N 3.681 124.118 120.400 0.062 0.000 2.461 592 D HA 0.244 4.884 4.640 0.000 0.000 0.240 592 D C 0.160 176.515 176.300 0.090 0.000 1.094 592 D CA -0.296 53.737 54.000 0.056 0.000 0.868 592 D CB 0.976 41.798 40.800 0.037 0.000 1.062 592 D HN 0.306 nan 8.370 nan 0.000 0.530 593 L N 1.943 123.218 121.223 0.088 0.000 2.728 593 L HA 0.215 4.555 4.340 0.000 0.000 0.235 593 L C 0.756 177.654 176.870 0.047 0.000 1.197 593 L CA -0.231 54.706 54.840 0.160 0.000 0.992 593 L CB -0.030 42.101 42.059 0.121 0.000 1.263 593 L HN 0.192 nan 8.230 nan 0.000 0.484 594 S N 0.893 116.567 115.700 -0.042 0.000 2.509 594 S HA 0.320 4.790 4.470 0.000 0.000 0.287 594 S C 1.147 175.536 174.600 -0.351 0.000 1.248 594 S CA 0.852 58.970 58.200 -0.137 0.000 1.089 594 S CB 0.481 63.620 63.200 -0.102 0.000 0.900 594 S HN 0.722 nan 8.310 nan 0.000 0.496 595 G N 3.429 112.002 108.800 -0.377 0.000 2.179 595 G HA2 -0.216 3.744 3.960 0.000 0.000 0.220 595 G HA3 -0.216 3.744 3.960 0.000 0.000 0.220 595 G C 0.041 174.426 174.900 -0.859 0.000 0.990 595 G CA -0.125 44.621 45.100 -0.590 0.000 0.646 595 G HN 0.707 nan 8.290 nan 0.000 0.517 596 Y N 1.586 121.749 120.300 -0.227 0.000 2.675 596 Y HA 0.298 4.849 4.550 0.000 0.000 0.248 596 Y C 0.950 176.797 175.900 -0.087 0.000 1.161 596 Y CA -0.728 57.200 58.100 -0.286 0.000 1.203 596 Y CB 0.190 38.562 38.460 -0.146 0.000 1.262 596 Y HN 0.411 nan 8.280 nan 0.000 0.544 597 E N 0.941 121.160 120.200 0.032 0.000 2.502 597 E HA -0.104 4.246 4.350 0.000 0.000 0.261 597 E C 0.032 176.708 176.600 0.127 0.000 0.974 597 E CA 0.403 56.842 56.400 0.064 0.000 0.936 597 E CB 0.372 30.089 29.700 0.028 0.000 0.926 597 E HN 0.338 nan 8.360 nan 0.000 0.459 598 N N 0.548 119.322 118.700 0.124 0.000 2.909 598 N HA -0.236 4.504 4.740 0.000 0.000 0.242 598 N C -0.204 175.468 175.510 0.269 0.000 0.975 598 N CA 1.484 54.627 53.050 0.155 0.000 0.921 598 N CB -1.249 37.324 38.487 0.142 0.000 1.112 598 N HN 0.640 nan 8.380 nan 0.000 0.581 599 F N -0.366 119.647 119.950 0.105 0.000 2.455 599 F HA 0.517 5.044 4.527 0.000 0.000 0.278 599 F C 0.186 176.023 175.800 0.062 0.000 0.887 599 F CA 0.967 59.047 58.000 0.134 0.000 1.104 599 F CB 0.012 39.175 39.000 0.271 0.000 0.949 599 F HN 0.008 nan 8.300 nan 0.000 0.750 600 A N 2.670 125.360 122.820 -0.216 0.000 2.267 600 A HA 0.637 4.957 4.320 0.000 0.000 0.315 600 A C -1.090 176.424 177.584 -0.115 0.000 1.297 600 A CA -0.434 51.416 52.037 -0.311 0.000 0.865 600 A CB -0.260 18.590 19.000 -0.249 0.000 1.165 600 A HN 0.157 nan 8.150 nan 0.000 0.513 601 I N 2.349 122.844 120.570 -0.124 0.000 2.336 601 I HA 0.250 4.420 4.170 0.000 0.000 0.292 601 I C -0.041 176.048 176.117 -0.047 0.000 0.991 601 I CA -0.721 60.545 61.300 -0.057 0.000 1.227 601 I CB 1.238 39.205 38.000 -0.055 0.000 1.366 601 I HN 0.560 nan 8.210 nan 0.000 0.466 602 D N 5.070 125.462 120.400 -0.013 0.000 2.350 602 D HA 0.141 4.781 4.640 0.000 0.000 0.249 602 D C 0.116 176.420 176.300 0.006 0.000 1.119 602 D CA 0.302 54.302 54.000 -0.001 0.000 0.886 602 D CB 1.850 42.662 40.800 0.020 0.000 1.195 602 D HN 0.303 nan 8.370 nan 0.000 0.437 603 V N 3.049 122.962 119.914 -0.000 0.000 3.261 603 V HA 0.002 4.122 4.120 0.000 0.000 0.330 603 V C 1.422 177.540 176.094 0.041 0.000 1.461 603 V CA 0.099 62.403 62.300 0.007 0.000 1.127 603 V CB 0.183 31.953 31.823 -0.089 0.000 1.044 603 V HN 0.553 nan 8.190 nan 0.000 0.499 604 S N 1.484 117.204 115.700 0.034 0.000 2.382 604 S HA -0.097 4.373 4.470 0.000 0.000 0.228 604 S C 1.476 176.101 174.600 0.041 0.000 1.027 604 S CA 1.737 59.954 58.200 0.028 0.000 0.991 604 S CB -0.167 63.048 63.200 0.025 0.000 0.823 604 S HN 0.723 nan 8.310 nan 0.000 0.469 605 N N 0.172 118.907 118.700 0.059 0.000 2.322 605 N HA 0.107 4.847 4.740 0.000 0.000 0.194 605 N C -0.272 175.270 175.510 0.052 0.000 1.126 605 N CA -0.026 53.047 53.050 0.038 0.000 0.845 605 N CB -0.103 38.400 38.487 0.026 0.000 0.976 605 N HN 0.443 nan 8.380 nan 0.000 0.475 606 Y N 2.984 123.262 120.300 -0.036 0.000 2.544 606 Y HA -0.060 4.490 4.550 0.000 0.000 0.330 606 Y C 1.438 177.304 175.900 -0.056 0.000 1.136 606 Y CA -0.265 57.804 58.100 -0.053 0.000 1.417 606 Y CB 0.515 38.931 38.460 -0.073 0.000 1.229 606 Y HN 0.088 nan 8.280 nan 0.000 0.532 607 N N 1.972 120.410 118.700 -0.437 0.000 2.396 607 N HA -0.110 4.630 4.740 0.000 0.000 0.180 607 N C -0.500 174.938 175.510 -0.120 0.000 1.028 607 N CA 0.844 53.758 53.050 -0.226 0.000 0.893 607 N CB 0.045 38.404 38.487 -0.213 0.000 0.967 607 N HN 0.575 nan 8.380 nan 0.000 0.440 608 D N 0.252 120.588 120.400 -0.106 0.000 2.454 608 D HA 0.116 4.756 4.640 0.000 0.000 0.247 608 D C 0.266 176.669 176.300 0.172 0.000 1.129 608 D CA -0.423 53.627 54.000 0.084 0.000 0.877 608 D CB 2.082 42.943 40.800 0.102 0.000 1.082 608 D HN -0.161 nan 8.370 nan 0.000 0.537 609 V N 3.519 123.448 119.914 0.025 0.000 2.626 609 V HA -0.163 3.957 4.120 0.000 0.000 0.252 609 V C 1.923 177.724 176.094 -0.488 0.000 1.067 609 V CA 1.799 63.972 62.300 -0.212 0.000 1.081 609 V CB 0.056 31.712 31.823 -0.279 0.000 0.686 609 V HN 0.487 nan 8.190 nan 0.000 0.468 610 S N -0.421 115.141 115.700 -0.230 0.000 2.383 610 S HA -0.180 4.290 4.470 0.000 0.000 0.227 610 S C 1.745 176.366 174.600 0.035 0.000 1.026 610 S CA 1.534 59.667 58.200 -0.111 0.000 0.981 610 S CB -0.214 63.041 63.200 0.092 0.000 0.818 610 S HN 0.720 nan 8.310 nan 0.000 0.472 611 E N 1.080 121.323 120.200 0.072 0.000 2.058 611 E HA -0.127 4.223 4.350 0.000 0.000 0.194 611 E C 1.961 178.535 176.600 -0.044 0.000 0.997 611 E CA 1.037 57.466 56.400 0.050 0.000 0.801 611 E CB -0.313 29.466 29.700 0.131 0.000 0.746 611 E HN 0.425 nan 8.360 nan 0.000 0.450 612 L N 0.145 121.285 121.223 -0.139 0.000 2.079 612 L HA -0.206 4.134 4.340 0.000 0.000 0.210 612 L C 2.355 179.277 176.870 0.088 0.000 1.081 612 L CA 0.811 55.550 54.840 -0.169 0.000 0.752 612 L CB -0.489 41.408 42.059 -0.270 0.000 0.896 612 L HN 0.129 nan 8.230 nan 0.000 0.433 613 F N 0.274 120.279 119.950 0.092 0.000 2.102 613 F HA -0.184 4.343 4.527 0.000 0.000 0.298 613 F C 2.406 178.324 175.800 0.197 0.000 1.105 613 F CA 0.925 59.061 58.000 0.227 0.000 1.239 613 F CB -1.111 38.078 39.000 0.313 0.000 0.991 613 F HN -0.039 nan 8.300 nan 0.000 0.474 614 L N 0.254 121.657 121.223 0.299 0.000 2.079 614 L HA -0.200 4.140 4.340 0.000 0.000 0.210 614 L C 2.154 179.093 176.870 0.114 0.000 1.081 614 L CA 1.320 56.264 54.840 0.173 0.000 0.752 614 L CB -0.639 41.481 42.059 0.102 0.000 0.896 614 L HN 0.218 nan 8.230 nan 0.000 0.433 615 I N -4.853 115.764 120.570 0.078 0.000 3.883 615 I HA 0.142 4.312 4.170 0.000 0.000 0.326 615 I C 0.457 176.619 176.117 0.076 0.000 1.283 615 I CA -0.087 61.237 61.300 0.039 0.000 1.161 615 I CB 0.176 38.159 38.000 -0.027 0.000 1.012 615 I HN -0.077 nan 8.210 nan 0.000 0.421 616 S N 2.036 117.834 115.700 0.163 0.000 2.475 616 S HA 0.210 4.680 4.470 0.000 0.000 0.281 616 S C 0.528 175.265 174.600 0.228 0.000 1.198 616 S CA -0.498 57.810 58.200 0.181 0.000 1.063 616 S CB 1.316 64.637 63.200 0.201 0.000 0.972 616 S HN 0.293 nan 8.310 nan 0.000 0.486 617 D N 1.121 121.619 120.400 0.163 0.000 2.289 617 D HA 0.085 4.725 4.640 0.000 0.000 0.207 617 D C 0.758 177.196 176.300 0.229 0.000 0.966 617 D CA 0.657 54.757 54.000 0.166 0.000 0.868 617 D CB 0.222 41.089 40.800 0.111 0.000 0.943 617 D HN 0.678 nan 8.370 nan 0.000 0.514 618 C N -1.648 117.782 119.300 0.216 0.000 3.306 618 C HA 0.656 5.117 4.460 0.000 0.000 0.335 618 C C -1.229 173.713 174.990 -0.080 0.000 1.382 618 C CA -1.295 57.847 59.018 0.207 0.000 1.254 618 C CB 1.032 28.933 27.740 0.269 0.000 1.555 618 C HN 0.068 nan 8.230 nan 0.000 0.463 619 L N 1.665 122.724 121.223 -0.274 0.000 2.346 619 L HA 0.768 5.108 4.340 0.000 0.000 0.276 619 L C -1.003 175.719 176.870 -0.246 0.000 1.006 619 L CA -0.926 53.624 54.840 -0.482 0.000 0.817 619 L CB 1.538 43.007 42.059 -0.982 0.000 1.272 619 L HN 0.781 nan 8.230 nan 0.000 0.421 620 I N 3.581 124.058 120.570 -0.155 0.000 2.410 620 I HA 0.395 4.565 4.170 0.000 0.000 0.286 620 I C -0.052 176.067 176.117 0.003 0.000 1.009 620 I CA -0.082 61.170 61.300 -0.081 0.000 1.111 620 I CB 1.971 39.969 38.000 -0.003 0.000 1.262 620 I HN 0.536 nan 8.210 nan 0.000 0.443 621 T N 2.462 116.918 114.554 -0.163 0.000 2.591 621 T HA 0.498 4.848 4.350 0.000 0.000 0.274 621 T C -0.734 173.946 174.700 -0.033 0.000 0.945 621 T CA -0.065 61.986 62.100 -0.081 0.000 1.087 621 T CB 1.757 70.546 68.868 -0.131 0.000 1.416 621 T HN 0.744 nan 8.240 nan 0.000 0.514 622 D N -0.893 119.454 120.400 -0.087 0.000 2.912 622 D HA 0.187 4.827 4.640 0.000 0.000 0.170 622 D C -0.620 175.515 176.300 -0.276 0.000 1.484 622 D CA 0.041 53.857 54.000 -0.306 0.000 1.542 622 D CB 0.076 40.347 40.800 -0.883 0.000 1.344 622 D HN 0.557 nan 8.370 nan 0.000 0.222 623 Y N 0.733 121.061 120.300 0.048 0.000 2.836 623 Y HA 0.697 5.247 4.550 0.000 0.000 0.359 623 Y C 0.038 175.952 175.900 0.023 0.000 1.060 623 Y CA -0.982 57.103 58.100 -0.023 0.000 1.161 623 Y CB 1.004 39.414 38.460 -0.083 0.000 1.225 623 Y HN 0.082 nan 8.280 nan 0.000 0.621 624 S N 0.184 115.958 115.700 0.124 0.000 2.638 624 S HA 0.376 4.846 4.470 0.000 0.000 0.302 624 S C 0.974 175.657 174.600 0.138 0.000 1.096 624 S CA -0.163 58.121 58.200 0.140 0.000 0.953 624 S CB 1.765 65.030 63.200 0.108 0.000 1.107 624 S HN 0.432 nan 8.310 nan 0.000 0.503 625 S N 1.431 117.281 115.700 0.250 0.000 2.528 625 S HA -0.030 4.440 4.470 0.000 0.000 0.219 625 S C 1.799 176.630 174.600 0.386 0.000 0.985 625 S CA 0.954 59.410 58.200 0.426 0.000 0.914 625 S CB -0.782 62.700 63.200 0.470 0.000 0.776 625 S HN 0.995 nan 8.310 nan 0.000 0.526 626 V N 1.768 121.840 119.914 0.265 0.000 2.490 626 V HA -0.158 3.962 4.120 0.000 0.000 0.250 626 V C 2.557 178.736 176.094 0.141 0.000 1.061 626 V CA 1.784 64.257 62.300 0.288 0.000 1.064 626 V CB -1.664 30.373 31.823 0.356 0.000 0.670 626 V HN 0.744 nan 8.190 nan 0.000 0.461 627 M N -0.977 118.624 119.600 0.001 0.000 2.337 627 M HA -0.142 4.338 4.480 0.000 0.000 0.261 627 M C 1.917 178.243 176.300 0.043 0.000 1.067 627 M CA 2.232 57.482 55.300 -0.084 0.000 1.074 627 M CB -0.973 31.537 32.600 -0.150 0.000 1.395 627 M HN 0.300 nan 8.290 nan 0.000 0.431 628 F N 1.437 121.543 119.950 0.260 0.000 2.335 628 F HA -0.005 4.522 4.527 0.000 0.000 0.296 628 F C 2.045 177.984 175.800 0.232 0.000 1.091 628 F CA 0.983 59.127 58.000 0.241 0.000 1.399 628 F CB -0.491 38.556 39.000 0.077 0.000 1.067 628 F HN 0.236 nan 8.300 nan 0.000 0.520 629 D N -1.361 119.280 120.400 0.400 0.000 2.162 629 D HA -0.166 4.474 4.640 0.000 0.000 0.205 629 D C 1.892 178.301 176.300 0.182 0.000 0.964 629 D CA 0.876 55.087 54.000 0.352 0.000 0.847 629 D CB -0.740 40.349 40.800 0.481 0.000 0.988 629 D HN 0.281 nan 8.370 nan 0.000 0.480 630 Y N 2.101 122.267 120.300 -0.224 0.000 2.497 630 Y HA 0.017 4.567 4.550 0.000 0.000 0.292 630 Y C 2.148 177.980 175.900 -0.112 0.000 1.137 630 Y CA 1.068 58.874 58.100 -0.489 0.000 1.285 630 Y CB -0.216 37.714 38.460 -0.883 0.000 0.991 630 Y HN -0.072 nan 8.280 nan 0.000 0.556 631 G N 0.259 109.113 108.800 0.090 0.000 2.471 631 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 631 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 631 G C 1.636 176.665 174.900 0.215 0.000 1.125 631 G CA 0.945 46.181 45.100 0.225 0.000 0.775 631 G HN 0.511 nan 8.290 nan 0.000 0.548 632 I N 0.484 121.147 120.570 0.156 0.000 2.335 632 I HA -0.153 4.017 4.170 0.000 0.000 0.251 632 I C 2.264 178.468 176.117 0.144 0.000 1.129 632 I CA 0.780 62.213 61.300 0.222 0.000 1.402 632 I CB -0.162 37.928 38.000 0.150 0.000 1.069 632 I HN 0.126 nan 8.210 nan 0.000 0.424 633 L N 0.486 121.654 121.223 -0.092 0.000 2.552 633 L HA -0.038 4.302 4.340 0.000 0.000 0.227 633 L C 1.028 177.810 176.870 -0.147 0.000 1.146 633 L CA 0.434 55.176 54.840 -0.164 0.000 0.858 633 L CB -0.478 41.367 42.059 -0.358 0.000 0.969 633 L HN 0.242 nan 8.230 nan 0.000 0.451 634 K N -0.263 120.086 120.400 -0.085 0.000 3.048 634 K HA -0.228 4.092 4.320 0.000 0.000 0.274 634 K C 0.385 176.938 176.600 -0.079 0.000 1.098 634 K CA 0.649 56.903 56.287 -0.056 0.000 0.807 634 K CB -0.943 31.490 32.500 -0.111 0.000 1.217 634 K HN 0.285 nan 8.250 nan 0.000 0.477 635 R N 0.395 120.802 120.500 -0.155 0.000 2.580 635 R HA 0.263 4.603 4.340 0.000 0.000 0.267 635 R C -2.338 173.967 176.300 0.007 0.000 1.125 635 R CA -1.506 54.556 56.100 -0.062 0.000 1.188 635 R CB 0.209 30.477 30.300 -0.053 0.000 1.155 635 R HN -0.114 nan 8.270 nan 0.000 0.586 636 P HA 0.169 nan 4.420 nan 0.000 0.278 636 P C -1.393 175.838 177.300 -0.115 0.000 1.238 636 P CA -0.348 62.701 63.100 -0.085 0.000 0.794 636 P CB 0.958 32.625 31.700 -0.056 0.000 0.955 637 Q N 1.231 120.786 119.800 -0.408 0.000 2.372 637 Q HA 0.582 4.922 4.340 0.000 0.000 0.273 637 Q C -1.255 174.248 176.000 -0.828 0.000 1.078 637 Q CA -0.477 55.044 55.803 -0.470 0.000 0.806 637 Q CB 1.963 30.464 28.738 -0.395 0.000 1.332 637 Q HN 0.363 nan 8.270 nan 0.000 0.435 638 F N 1.113 120.678 119.950 -0.641 0.000 2.551 638 F HA 0.536 5.063 4.527 0.000 0.000 0.316 638 F C -0.686 174.672 175.800 -0.737 0.000 1.089 638 F CA -0.810 56.912 58.000 -0.463 0.000 0.915 638 F CB 1.321 40.166 39.000 -0.259 0.000 1.186 638 F HN 0.394 nan 8.300 nan 0.000 0.456 639 F N 3.176 123.223 119.950 0.161 0.000 2.366 639 F HA 0.278 4.805 4.527 0.000 0.000 0.366 639 F C -0.334 175.627 175.800 0.268 0.000 1.096 639 F CA -0.737 57.336 58.000 0.120 0.000 1.060 639 F CB 0.907 39.894 39.000 -0.021 0.000 1.282 639 F HN 0.396 nan 8.300 nan 0.000 0.450 640 F N 3.748 123.787 119.950 0.148 0.000 2.499 640 F HA 0.556 5.083 4.527 0.000 0.000 0.353 640 F C 0.388 176.267 175.800 0.132 0.000 1.196 640 F CA -0.654 57.441 58.000 0.159 0.000 1.244 640 F CB 0.145 39.191 39.000 0.076 0.000 1.577 640 F HN 0.533 nan 8.300 nan 0.000 0.614 641 A N 5.578 128.413 122.820 0.025 0.000 3.215 641 A HA 0.123 4.443 4.320 0.000 0.000 0.269 641 A C 0.736 178.158 177.584 -0.270 0.000 1.517 641 A CA -0.606 51.292 52.037 -0.232 0.000 1.221 641 A CB -1.152 17.880 19.000 0.053 0.000 1.160 641 A HN 0.946 nan 8.150 nan 0.000 0.620 642 Y N 0.246 120.244 120.300 -0.504 0.000 2.193 642 Y HA -0.195 4.355 4.550 0.000 0.000 0.285 642 Y C 0.997 176.828 175.900 -0.115 0.000 1.166 642 Y CA 1.063 58.978 58.100 -0.308 0.000 1.181 642 Y CB -0.662 37.521 38.460 -0.461 0.000 0.976 642 Y HN 0.519 nan 8.280 nan 0.000 0.520 643 D N 0.413 120.490 120.400 -0.538 0.000 2.881 643 D HA 0.037 4.677 4.640 0.000 0.000 0.240 643 D C 1.166 177.378 176.300 -0.147 0.000 1.249 643 D CA -0.167 53.684 54.000 -0.248 0.000 0.839 643 D CB -0.788 39.826 40.800 -0.311 0.000 1.042 643 D HN 0.611 nan 8.370 nan 0.000 0.475 644 I N -0.022 120.507 120.570 -0.068 0.000 2.761 644 I HA -0.189 3.981 4.170 0.000 0.000 0.261 644 I C 0.635 176.749 176.117 -0.005 0.000 1.198 644 I CA 0.907 62.195 61.300 -0.020 0.000 1.482 644 I CB 0.280 38.322 38.000 0.071 0.000 1.100 644 I HN -0.162 nan 8.210 nan 0.000 0.445 645 D N 1.086 121.491 120.400 0.008 0.000 2.104 645 D HA -0.234 4.406 4.640 0.000 0.000 0.194 645 D C 2.030 178.330 176.300 -0.000 0.000 0.994 645 D CA 1.401 55.407 54.000 0.010 0.000 0.830 645 D CB -0.119 40.693 40.800 0.019 0.000 0.959 645 D HN 0.283 nan 8.370 nan 0.000 0.452 646 K N -0.358 120.048 120.400 0.010 0.000 2.097 646 K HA -0.117 4.203 4.320 0.000 0.000 0.206 646 K C 0.457 177.061 176.600 0.008 0.000 1.049 646 K CA 0.595 56.888 56.287 0.010 0.000 0.933 646 K CB -0.193 32.324 32.500 0.029 0.000 0.717 646 K HN 0.192 nan 8.250 nan 0.000 0.442 647 Y N 2.585 122.754 120.300 -0.219 0.000 2.937 647 Y HA -0.091 4.459 4.550 0.000 0.000 0.364 647 Y C -0.152 175.568 175.900 -0.300 0.000 1.164 647 Y CA -0.007 57.898 58.100 -0.324 0.000 2.025 647 Y CB -1.215 36.935 38.460 -0.516 0.000 2.155 647 Y HN 0.206 nan 8.280 nan 0.000 0.409 648 D N -0.696 119.607 120.400 -0.162 0.000 2.946 648 D HA -0.315 4.325 4.640 0.000 0.000 0.202 648 D C 1.049 177.278 176.300 -0.119 0.000 1.068 648 D CA 1.296 55.193 54.000 -0.172 0.000 1.011 648 D CB -0.616 40.034 40.800 -0.251 0.000 1.105 648 D HN 0.620 nan 8.370 nan 0.000 0.425 649 K N -2.693 117.656 120.400 -0.084 0.000 9.931 649 K HA -0.226 4.095 4.320 0.000 0.000 0.456 649 K C 1.006 177.577 176.600 -0.048 0.000 0.649 649 K CA 1.939 58.196 56.287 -0.051 0.000 1.643 649 K CB -1.819 30.655 32.500 -0.043 0.000 0.770 649 K HN 0.238 nan 8.250 nan 0.000 1.122 650 G N 2.261 111.030 108.800 -0.052 0.000 4.126 650 G HA2 0.460 4.421 3.960 0.000 0.000 0.282 650 G HA3 0.460 4.421 3.960 0.000 0.000 0.282 650 G C -0.247 174.612 174.900 -0.068 0.000 1.221 650 G CA -0.271 44.806 45.100 -0.037 0.000 1.527 650 G HN 0.326 nan 8.290 nan 0.000 0.612 651 L N -0.438 120.710 121.223 -0.124 0.000 2.331 651 L HA 0.571 4.911 4.340 0.000 0.000 0.278 651 L C 0.721 177.479 176.870 -0.187 0.000 1.106 651 L CA -0.776 53.936 54.840 -0.213 0.000 0.824 651 L CB 0.802 42.636 42.059 -0.376 0.000 1.142 651 L HN 0.246 nan 8.230 nan 0.000 0.443 652 R N 3.380 123.789 120.500 -0.153 0.000 2.509 652 R HA 0.208 4.548 4.340 0.000 0.000 0.300 652 R C 1.400 177.626 176.300 -0.124 0.000 0.985 652 R CA 0.366 56.421 56.100 -0.075 0.000 1.092 652 R CB 0.583 30.863 30.300 -0.033 0.000 1.237 652 R HN 0.936 nan 8.270 nan 0.000 0.546 653 G N 0.761 109.412 108.800 -0.248 0.000 2.916 653 G HA2 -0.082 3.878 3.960 0.000 0.000 0.205 653 G HA3 -0.082 3.878 3.960 0.000 0.000 0.205 653 G C -0.222 174.616 174.900 -0.103 0.000 1.163 653 G CA 0.403 45.352 45.100 -0.253 0.000 0.821 653 G HN 0.030 nan 8.290 nan 0.000 0.515 654 F N -1.656 118.222 119.950 -0.119 0.000 2.522 654 F HA 0.514 5.041 4.527 0.000 0.000 0.324 654 F C 0.659 176.449 175.800 -0.017 0.000 1.077 654 F CA -2.496 55.483 58.000 -0.035 0.000 0.944 654 F CB 1.466 40.530 39.000 0.106 0.000 1.175 654 F HN -0.041 nan 8.300 nan 0.000 0.468 655 Y N 0.739 121.266 120.300 0.378 0.000 2.263 655 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 655 Y C 1.128 177.245 175.900 0.361 0.000 1.130 655 Y CA 0.924 59.187 58.100 0.272 0.000 1.179 655 Y CB -0.261 38.306 38.460 0.179 0.000 0.998 655 Y HN 0.434 nan 8.280 nan 0.000 0.532 656 M N -1.107 118.856 119.600 0.606 0.000 2.471 656 M HA 0.358 4.838 4.480 0.000 0.000 0.309 656 M C -0.177 176.360 176.300 0.395 0.000 1.186 656 M CA -0.899 54.696 55.300 0.491 0.000 1.008 656 M CB 0.578 33.462 32.600 0.473 0.000 1.551 656 M HN -0.201 nan 8.290 nan 0.000 0.477 657 N N 1.126 120.008 118.700 0.302 0.000 2.434 657 N HA -0.003 4.737 4.740 0.000 0.000 0.273 657 N C -0.137 175.531 175.510 0.262 0.000 1.210 657 N CA 0.143 53.345 53.050 0.253 0.000 0.992 657 N CB -0.328 38.262 38.487 0.173 0.000 1.355 657 N HN 0.797 nan 8.380 nan 0.000 0.495 658 Y N 3.031 123.461 120.300 0.217 0.000 2.465 658 Y HA -0.165 4.385 4.550 0.000 0.000 0.289 658 Y C 1.675 177.618 175.900 0.070 0.000 1.150 658 Y CA 1.304 59.502 58.100 0.162 0.000 1.293 658 Y CB 0.223 38.902 38.460 0.365 0.000 0.977 658 Y HN 0.539 nan 8.280 nan 0.000 0.556 659 M N -0.659 119.060 119.600 0.198 0.000 2.541 659 M HA 0.043 4.523 4.480 0.000 0.000 0.252 659 M C 1.550 177.859 176.300 0.016 0.000 1.125 659 M CA 1.061 56.425 55.300 0.108 0.000 1.091 659 M CB 0.131 32.811 32.600 0.133 0.000 1.420 659 M HN 0.302 nan 8.290 nan 0.000 0.486 660 E N -0.659 119.549 120.200 0.013 0.000 2.629 660 E HA 0.018 4.368 4.350 0.000 0.000 0.197 660 E C -0.375 176.225 176.600 -0.000 0.000 0.955 660 E CA 0.496 56.904 56.400 0.014 0.000 1.191 660 E CB 0.488 30.217 29.700 0.049 0.000 1.175 660 E HN 0.402 nan 8.360 nan 0.000 0.501 661 D N 2.164 122.582 120.400 0.031 0.000 3.163 661 D HA 0.164 4.804 4.640 0.000 0.000 0.284 661 D C 0.178 176.536 176.300 0.096 0.000 1.368 661 D CA -0.200 53.854 54.000 0.089 0.000 0.895 661 D CB -0.175 40.720 40.800 0.158 0.000 1.061 661 D HN 0.155 nan 8.370 nan 0.000 0.496 662 L N -3.675 117.461 121.223 -0.144 0.000 2.332 662 L HA 0.698 5.038 4.340 0.000 0.000 0.269 662 L C -1.990 174.688 176.870 -0.321 0.000 1.016 662 L CA -2.458 52.153 54.840 -0.381 0.000 0.809 662 L CB 1.294 42.757 42.059 -0.994 0.000 1.280 662 L HN -0.340 nan 8.230 nan 0.000 0.447 663 P HA 0.193 nan 4.420 nan 0.000 0.253 663 P C 0.175 177.339 177.300 -0.227 0.000 1.281 663 P CA 0.225 63.162 63.100 -0.272 0.000 0.792 663 P CB 0.285 31.697 31.700 -0.480 0.000 1.193 664 G N -0.516 108.139 108.800 -0.242 0.000 2.606 664 G HA2 0.504 4.464 3.960 0.000 0.000 0.300 664 G HA3 0.504 4.464 3.960 0.000 0.000 0.300 664 G C -3.442 171.264 174.900 -0.322 0.000 1.360 664 G CA -1.239 43.540 45.100 -0.536 0.000 0.783 664 G HN -0.341 nan 8.290 nan 0.000 0.484 665 P HA 0.443 nan 4.420 nan 0.000 0.279 665 P C -0.333 177.049 177.300 0.136 0.000 1.239 665 P CA -0.307 62.783 63.100 -0.017 0.000 0.789 665 P CB 1.012 32.804 31.700 0.153 0.000 0.933 666 I N 3.085 123.669 120.570 0.023 0.000 2.371 666 I HA 0.219 4.389 4.170 0.000 0.000 0.290 666 I C -0.209 175.904 176.117 -0.007 0.000 1.028 666 I CA -0.404 60.962 61.300 0.110 0.000 1.345 666 I CB 0.208 38.251 38.000 0.071 0.000 1.407 666 I HN 0.299 nan 8.210 nan 0.000 0.501 667 Y N 3.474 123.926 120.300 0.252 0.000 2.328 667 Y HA 0.172 4.722 4.550 0.000 0.000 0.333 667 Y C 1.350 177.451 175.900 0.335 0.000 0.958 667 Y CA -0.612 57.640 58.100 0.254 0.000 1.167 667 Y CB 1.874 40.458 38.460 0.206 0.000 1.151 667 Y HN 0.612 nan 8.280 nan 0.000 0.470 668 T N -1.682 113.083 114.554 0.351 0.000 3.088 668 T HA 0.000 4.351 4.350 0.000 0.000 0.259 668 T C 0.290 175.247 174.700 0.429 0.000 1.122 668 T CA 0.272 62.563 62.100 0.319 0.000 1.095 668 T CB 0.161 69.145 68.868 0.194 0.000 0.930 668 T HN 0.588 nan 8.240 nan 0.000 0.508 669 E N 1.691 122.158 120.200 0.446 0.000 2.343 669 E HA 0.287 4.637 4.350 0.000 0.000 0.270 669 E C -2.871 173.752 176.600 0.038 0.000 0.895 669 E CA -2.178 54.418 56.400 0.327 0.000 0.767 669 E CB 2.467 32.324 29.700 0.261 0.000 1.248 669 E HN -0.055 nan 8.360 nan 0.000 0.440 670 P HA 0.147 nan 4.420 nan 0.000 0.261 670 P C 0.368 177.150 177.300 -0.864 0.000 1.268 670 P CA 0.295 62.788 63.100 -1.013 0.000 0.833 670 P CB -0.094 30.862 31.700 -1.240 0.000 1.231 671 Y N -0.006 120.182 120.300 -0.187 0.000 2.436 671 Y HA 0.243 4.793 4.550 0.000 0.000 0.288 671 Y C 2.742 178.547 175.900 -0.158 0.000 1.112 671 Y CA 1.209 59.214 58.100 -0.158 0.000 1.220 671 Y CB -1.325 37.091 38.460 -0.074 0.000 1.073 671 Y HN -0.043 nan 8.280 nan 0.000 0.552 672 G N 0.085 108.898 108.800 0.022 0.000 2.421 672 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 672 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 672 G C 1.709 176.375 174.900 -0.389 0.000 1.143 672 G CA 0.428 45.542 45.100 0.024 0.000 0.784 672 G HN 0.334 nan 8.290 nan 0.000 0.541 673 L N 0.508 121.264 121.223 -0.779 0.000 2.012 673 L HA -0.093 4.247 4.340 0.000 0.000 0.210 673 L C 3.233 179.656 176.870 -0.744 0.000 1.073 673 L CA 1.677 55.849 54.840 -1.113 0.000 0.748 673 L CB -0.357 41.092 42.059 -1.016 0.000 0.891 673 L HN 0.332 nan 8.230 nan 0.000 0.431 674 A N -0.386 122.107 122.820 -0.544 0.000 1.898 674 A HA -0.195 4.125 4.320 0.000 0.000 0.216 674 A C 2.135 179.529 177.584 -0.318 0.000 1.181 674 A CA 1.347 53.127 52.037 -0.429 0.000 0.620 674 A CB -0.328 18.488 19.000 -0.306 0.000 0.819 674 A HN 0.292 nan 8.150 nan 0.000 0.442 675 K N -0.018 120.253 120.400 -0.215 0.000 2.103 675 K HA -0.176 4.144 4.320 0.000 0.000 0.207 675 K C 1.806 178.334 176.600 -0.119 0.000 1.048 675 K CA 1.749 57.961 56.287 -0.124 0.000 0.930 675 K CB -0.452 32.019 32.500 -0.048 0.000 0.716 675 K HN 0.656 nan 8.250 nan 0.000 0.444 676 E N 0.570 120.673 120.200 -0.162 0.000 2.051 676 E HA -0.111 4.239 4.350 0.000 0.000 0.192 676 E C 1.627 178.159 176.600 -0.114 0.000 0.991 676 E CA 0.650 57.009 56.400 -0.068 0.000 0.799 676 E CB -0.089 29.591 29.700 -0.033 0.000 0.748 676 E HN -0.029 nan 8.360 nan 0.000 0.449 677 L N 0.810 121.820 121.223 -0.354 0.000 2.450 677 L HA -0.089 4.251 4.340 0.000 0.000 0.224 677 L C 1.901 178.598 176.870 -0.288 0.000 1.149 677 L CA 1.336 55.925 54.840 -0.419 0.000 0.816 677 L CB -0.863 40.773 42.059 -0.705 0.000 0.932 677 L HN 0.056 nan 8.230 nan 0.000 0.449 678 K N 0.253 120.543 120.400 -0.183 0.000 1.991 678 K HA -0.147 4.173 4.320 0.000 0.000 0.212 678 K C 1.012 177.652 176.600 0.066 0.000 1.049 678 K CA 1.113 57.364 56.287 -0.061 0.000 0.932 678 K CB -0.122 32.351 32.500 -0.045 0.000 0.717 678 K HN 0.129 nan 8.250 nan 0.000 0.441 679 N N 0.840 119.578 118.700 0.064 0.000 2.678 679 N HA 0.073 4.813 4.740 0.000 0.000 0.231 679 N C 0.256 175.848 175.510 0.136 0.000 1.038 679 N CA 0.059 53.170 53.050 0.101 0.000 0.932 679 N CB 0.320 38.853 38.487 0.077 0.000 1.176 679 N HN 0.120 nan 8.380 nan 0.000 0.511 680 L N 1.201 122.529 121.223 0.175 0.000 2.201 680 L HA -0.079 4.261 4.340 0.000 0.000 0.212 680 L C 0.780 177.741 176.870 0.152 0.000 1.105 680 L CA 1.002 55.960 54.840 0.196 0.000 0.775 680 L CB 0.097 42.292 42.059 0.228 0.000 0.913 680 L HN 0.455 nan 8.230 nan 0.000 0.440 681 D N -0.278 120.190 120.400 0.113 0.000 2.183 681 D HA -0.182 4.458 4.640 0.000 0.000 0.203 681 D C 2.001 178.354 176.300 0.088 0.000 0.969 681 D CA 0.850 54.901 54.000 0.086 0.000 0.842 681 D CB 0.129 40.967 40.800 0.062 0.000 0.957 681 D HN 0.232 nan 8.370 nan 0.000 0.484 682 K N 1.002 121.461 120.400 0.097 0.000 2.097 682 K HA -0.101 4.219 4.320 0.000 0.000 0.206 682 K C 1.946 178.627 176.600 0.135 0.000 1.049 682 K CA 0.777 57.122 56.287 0.097 0.000 0.933 682 K CB 0.142 32.698 32.500 0.092 0.000 0.717 682 K HN -0.091 nan 8.250 nan 0.000 0.442 683 V N 1.158 121.182 119.914 0.183 0.000 2.295 683 V HA -0.253 3.867 4.120 0.000 0.000 0.246 683 V C 2.501 178.726 176.094 0.218 0.000 1.049 683 V CA 2.105 64.555 62.300 0.250 0.000 1.024 683 V CB -0.723 31.256 31.823 0.259 0.000 0.648 683 V HN 0.430 nan 8.190 nan 0.000 0.447 684 Q N 0.216 120.100 119.800 0.139 0.000 2.045 684 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 684 Q C 2.327 178.383 176.000 0.094 0.000 0.991 684 Q CA 2.317 58.181 55.803 0.100 0.000 0.851 684 Q CB -0.336 28.446 28.738 0.074 0.000 0.911 684 Q HN 0.684 nan 8.270 nan 0.000 0.418 685 Q N -0.357 119.488 119.800 0.074 0.000 2.061 685 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 685 Q C 2.232 178.244 176.000 0.020 0.000 0.984 685 Q CA 1.774 57.602 55.803 0.041 0.000 0.846 685 Q CB -0.217 28.539 28.738 0.031 0.000 0.902 685 Q HN 0.545 nan 8.270 nan 0.000 0.421 686 Q N -0.461 119.354 119.800 0.024 0.000 2.135 686 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 686 Q C 0.760 176.593 176.000 -0.278 0.000 0.981 686 Q CA 1.520 57.251 55.803 -0.121 0.000 0.856 686 Q CB 0.132 28.809 28.738 -0.102 0.000 0.902 686 Q HN 0.448 nan 8.270 nan 0.000 0.425 687 Y N -1.422 118.869 120.300 -0.015 0.000 2.481 687 Y HA 0.092 4.642 4.550 0.000 0.000 0.247 687 Y C 1.834 177.725 175.900 -0.015 0.000 1.151 687 Y CA -0.049 58.035 58.100 -0.027 0.000 1.238 687 Y CB 0.329 38.749 38.460 -0.066 0.000 1.179 687 Y HN 0.110 nan 8.280 nan 0.000 0.524 688 Q N 1.392 121.249 119.800 0.095 0.000 2.118 688 Q HA -0.260 4.080 4.340 0.000 0.000 0.211 688 Q C 1.827 177.864 176.000 0.061 0.000 0.998 688 Q CA 2.368 58.208 55.803 0.062 0.000 0.872 688 Q CB -0.029 28.727 28.738 0.030 0.000 0.925 688 Q HN 0.395 nan 8.270 nan 0.000 0.414 689 E N 0.196 120.422 120.200 0.044 0.000 2.021 689 E HA -0.223 4.127 4.350 0.000 0.000 0.200 689 E C 1.989 178.639 176.600 0.083 0.000 1.015 689 E CA 1.563 57.990 56.400 0.045 0.000 0.824 689 E CB -0.275 29.435 29.700 0.017 0.000 0.762 689 E HN 0.422 nan 8.360 nan 0.000 0.454 690 K N 0.272 120.735 120.400 0.104 0.000 2.211 690 K HA -0.109 4.211 4.320 0.000 0.000 0.204 690 K C 2.238 178.941 176.600 0.172 0.000 1.047 690 K CA 0.686 57.059 56.287 0.142 0.000 0.935 690 K CB -0.121 32.486 32.500 0.178 0.000 0.728 690 K HN 0.124 nan 8.250 nan 0.000 0.452 691 I N 0.915 121.575 120.570 0.151 0.000 2.193 691 I HA -0.257 3.913 4.170 0.000 0.000 0.240 691 I C 1.772 178.020 176.117 0.218 0.000 1.084 691 I CA 1.156 62.551 61.300 0.158 0.000 1.365 691 I CB -0.136 37.919 38.000 0.091 0.000 1.064 691 I HN 0.095 nan 8.210 nan 0.000 0.410 692 D N 0.947 121.433 120.400 0.144 0.000 2.182 692 D HA -0.172 4.468 4.640 0.000 0.000 0.201 692 D C 2.143 178.565 176.300 0.204 0.000 0.986 692 D CA 1.490 55.572 54.000 0.137 0.000 0.847 692 D CB -0.054 40.781 40.800 0.057 0.000 0.942 692 D HN 0.372 nan 8.370 nan 0.000 0.467 693 A N 0.139 123.070 122.820 0.185 0.000 1.898 693 A HA -0.139 4.181 4.320 0.000 0.000 0.216 693 A C 2.101 179.815 177.584 0.218 0.000 1.181 693 A CA 0.757 52.893 52.037 0.164 0.000 0.620 693 A CB -0.942 18.138 19.000 0.133 0.000 0.819 693 A HN 0.240 nan 8.150 nan 0.000 0.442 694 F N -0.911 119.138 119.950 0.164 0.000 2.134 694 F HA -0.199 4.328 4.527 0.000 0.000 0.299 694 F C 2.127 178.093 175.800 0.277 0.000 1.097 694 F CA 1.950 60.106 58.000 0.260 0.000 1.264 694 F CB -0.412 38.710 39.000 0.204 0.000 1.001 694 F HN 0.408 nan 8.300 nan 0.000 0.479 695 Y N 0.918 121.377 120.300 0.265 0.000 2.181 695 Y HA -0.235 4.315 4.550 0.000 0.000 0.288 695 Y C 2.164 178.075 175.900 0.019 0.000 1.146 695 Y CA 2.056 60.242 58.100 0.142 0.000 1.164 695 Y CB -0.565 37.967 38.460 0.119 0.000 0.982 695 Y HN 0.009 nan 8.280 nan 0.000 0.515 696 D N -0.236 120.256 120.400 0.153 0.000 2.178 696 D HA -0.126 4.514 4.640 0.000 0.000 0.202 696 D C 2.144 178.325 176.300 -0.199 0.000 0.974 696 D CA 0.991 54.997 54.000 0.010 0.000 0.841 696 D CB -0.215 40.627 40.800 0.069 0.000 0.953 696 D HN 0.379 nan 8.370 nan 0.000 0.478 697 R N -0.830 119.483 120.500 -0.311 0.000 2.066 697 R HA 0.003 4.343 4.340 0.000 0.000 0.224 697 R C 1.335 177.164 176.300 -0.785 0.000 1.122 697 R CA 0.816 56.538 56.100 -0.631 0.000 0.974 697 R CB 0.068 29.807 30.300 -0.935 0.000 0.871 697 R HN 0.115 nan 8.270 nan 0.000 0.435 698 F N -2.094 117.583 119.950 -0.455 0.000 2.706 698 F HA 0.177 4.704 4.527 0.000 0.000 0.308 698 F C 0.915 176.488 175.800 -0.379 0.000 1.095 698 F CA -0.404 57.311 58.000 -0.474 0.000 1.244 698 F CB 0.966 39.584 39.000 -0.636 0.000 1.063 698 F HN 0.032 nan 8.300 nan 0.000 0.582 699 C N -0.884 118.220 119.300 -0.327 0.000 3.626 699 C HA 0.164 4.624 4.460 0.000 0.000 0.276 699 C C 1.701 176.323 174.990 -0.613 0.000 1.694 699 C CA -0.253 58.524 59.018 -0.401 0.000 1.785 699 C CB -1.273 26.251 27.740 -0.359 0.000 3.152 699 C HN 0.336 nan 8.230 nan 0.000 0.571 700 S N -0.133 115.244 115.700 -0.537 0.000 2.763 700 S HA 0.196 4.667 4.470 0.000 0.000 0.237 700 S C 0.711 175.200 174.600 -0.185 0.000 0.966 700 S CA 0.161 58.139 58.200 -0.371 0.000 1.017 700 S CB -0.282 62.785 63.200 -0.222 0.000 0.780 700 S HN 0.364 nan 8.310 nan 0.000 0.476 701 V N 0.107 119.911 119.914 -0.184 0.000 3.539 701 V HA 0.195 4.315 4.120 0.000 0.000 0.262 701 V C 0.261 176.294 176.094 -0.100 0.000 1.381 701 V CA 0.018 62.238 62.300 -0.133 0.000 1.060 701 V CB 0.223 31.953 31.823 -0.155 0.000 0.842 701 V HN 0.452 nan 8.190 nan 0.000 0.445 702 D N 1.732 122.082 120.400 -0.083 0.000 2.358 702 D HA 0.088 4.728 4.640 0.000 0.000 0.258 702 D C 0.416 176.712 176.300 -0.007 0.000 1.223 702 D CA 0.112 54.089 54.000 -0.038 0.000 0.886 702 D CB 1.088 41.886 40.800 -0.003 0.000 1.120 702 D HN 0.204 nan 8.370 nan 0.000 0.482 703 N N 1.409 120.100 118.700 -0.015 0.000 2.424 703 N HA -0.003 4.737 4.740 0.000 0.000 0.178 703 N C 1.481 177.001 175.510 0.018 0.000 1.060 703 N CA 0.579 53.631 53.050 0.003 0.000 0.901 703 N CB 0.389 38.871 38.487 -0.008 0.000 0.979 703 N HN 0.697 nan 8.380 nan 0.000 0.451 704 G N 0.817 109.626 108.800 0.016 0.000 2.148 704 G HA2 -0.325 3.635 3.960 0.000 0.000 0.254 704 G HA3 -0.325 3.635 3.960 0.000 0.000 0.254 704 G C 0.706 175.612 174.900 0.009 0.000 0.981 704 G CA 0.519 45.632 45.100 0.020 0.000 0.670 704 G HN 0.396 nan 8.290 nan 0.000 0.528 705 K N -0.276 120.122 120.400 -0.003 0.000 2.414 705 K HA 0.578 4.898 4.320 0.000 0.000 0.204 705 K C 2.403 178.987 176.600 -0.027 0.000 1.026 705 K CA 0.457 56.733 56.287 -0.019 0.000 1.108 705 K CB 0.342 32.841 32.500 -0.001 0.000 0.855 705 K HN 0.360 nan 8.250 nan 0.000 0.517 706 A N 0.948 123.759 122.820 -0.015 0.000 1.883 706 A HA -0.176 4.144 4.320 0.000 0.000 0.217 706 A C 2.112 179.703 177.584 0.012 0.000 1.186 706 A CA 1.888 53.930 52.037 0.008 0.000 0.624 706 A CB -0.488 18.529 19.000 0.028 0.000 0.822 706 A HN 0.183 nan 8.150 nan 0.000 0.444 707 S N -0.749 114.941 115.700 -0.015 0.000 2.387 707 S HA -0.249 4.221 4.470 0.000 0.000 0.230 707 S C 2.163 176.534 174.600 -0.382 0.000 1.035 707 S CA 1.631 59.806 58.200 -0.042 0.000 1.014 707 S CB -0.325 62.916 63.200 0.068 0.000 0.836 707 S HN 0.756 nan 8.310 nan 0.000 0.466 708 Q N -0.349 119.100 119.800 -0.585 0.000 2.079 708 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 708 Q C 2.009 177.751 176.000 -0.430 0.000 0.974 708 Q CA 1.361 56.532 55.803 -1.052 0.000 0.840 708 Q CB -0.358 28.033 28.738 -0.579 0.000 0.898 708 Q HN 0.675 nan 8.270 nan 0.000 0.430 709 Y N 0.756 120.902 120.300 -0.258 0.000 2.165 709 Y HA -0.251 4.299 4.550 0.000 0.000 0.286 709 Y C 1.983 177.822 175.900 -0.102 0.000 1.155 709 Y CA 1.589 59.609 58.100 -0.133 0.000 1.164 709 Y CB -0.004 38.400 38.460 -0.093 0.000 0.978 709 Y HN 0.177 nan 8.280 nan 0.000 0.513 710 I N -0.159 120.452 120.570 0.069 0.000 2.252 710 I HA -0.196 3.975 4.170 0.000 0.000 0.245 710 I C 2.640 178.768 176.117 0.019 0.000 1.102 710 I CA 1.599 62.926 61.300 0.045 0.000 1.385 710 I CB -1.896 36.178 38.000 0.124 0.000 1.064 710 I HN 0.394 nan 8.210 nan 0.000 0.414 711 G N 0.634 109.483 108.800 0.081 0.000 2.422 711 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 711 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 711 G C 1.202 176.245 174.900 0.238 0.000 1.146 711 G CA 0.650 45.929 45.100 0.299 0.000 0.769 711 G HN 0.315 nan 8.290 nan 0.000 0.547 712 D N -0.303 120.176 120.400 0.132 0.000 2.317 712 D HA -0.015 4.625 4.640 0.000 0.000 0.211 712 D C 2.246 178.507 176.300 -0.066 0.000 0.966 712 D CA 0.142 54.203 54.000 0.102 0.000 0.876 712 D CB 0.109 40.929 40.800 0.034 0.000 0.927 712 D HN 0.292 nan 8.370 nan 0.000 0.519 713 L N 0.384 121.492 121.223 -0.191 0.000 2.102 713 L HA 0.068 4.408 4.340 0.000 0.000 0.202 713 L C 1.935 178.692 176.870 -0.188 0.000 1.076 713 L CA 1.170 55.860 54.840 -0.250 0.000 0.761 713 L CB -0.597 41.243 42.059 -0.366 0.000 0.921 713 L HN -0.108 nan 8.230 nan 0.000 0.444 714 I N -0.302 120.147 120.570 -0.203 0.000 2.091 714 I HA -0.398 3.772 4.170 0.000 0.000 0.239 714 I C 2.622 178.539 176.117 -0.332 0.000 1.061 714 I CA 1.954 63.002 61.300 -0.420 0.000 1.317 714 I CB -0.608 37.158 38.000 -0.390 0.000 1.031 714 I HN 0.490 nan 8.210 nan 0.000 0.401 715 H N 1.333 120.222 119.070 -0.302 0.000 2.319 715 H HA -0.267 4.289 4.556 0.000 0.000 0.297 715 H C 2.234 177.462 175.328 -0.167 0.000 1.097 715 H CA 2.438 58.303 56.048 -0.306 0.000 1.285 715 H CB -0.142 29.182 29.762 -0.731 0.000 1.368 715 H HN 0.183 nan 8.280 nan 0.000 0.495 716 K N -0.270 119.963 120.400 -0.278 0.000 2.057 716 K HA -0.177 4.143 4.320 0.000 0.000 0.207 716 K C 1.724 178.216 176.600 -0.180 0.000 1.049 716 K CA 1.869 58.009 56.287 -0.244 0.000 0.931 716 K CB -0.128 32.303 32.500 -0.115 0.000 0.714 716 K HN 0.317 nan 8.250 nan 0.000 0.440 717 D N 0.835 121.160 120.400 -0.125 0.000 2.104 717 D HA -0.190 4.450 4.640 0.000 0.000 0.194 717 D C 1.786 178.069 176.300 -0.029 0.000 0.994 717 D CA 1.552 55.544 54.000 -0.015 0.000 0.830 717 D CB -0.089 40.811 40.800 0.166 0.000 0.959 717 D HN 0.508 nan 8.370 nan 0.000 0.452 718 I N -1.457 119.046 120.570 -0.111 0.000 2.876 718 I HA -0.066 4.104 4.170 0.000 0.000 0.264 718 I C 1.821 177.865 176.117 -0.122 0.000 1.204 718 I CA 0.713 61.943 61.300 -0.116 0.000 1.485 718 I CB 0.087 37.933 38.000 -0.256 0.000 1.103 718 I HN -0.159 nan 8.210 nan 0.000 0.446 719 K N 1.496 121.788 120.400 -0.180 0.000 2.009 719 K HA -0.168 4.152 4.320 0.000 0.000 0.210 719 K C 1.837 178.399 176.600 -0.064 0.000 1.049 719 K CA 2.189 58.397 56.287 -0.133 0.000 0.929 719 K CB -0.143 32.219 32.500 -0.230 0.000 0.714 719 K HN 0.531 nan 8.250 nan 0.000 0.440 720 E N 0.246 120.406 120.200 -0.066 0.000 2.472 720 E HA -0.201 4.149 4.350 0.000 0.000 0.200 720 E C 1.842 178.439 176.600 -0.006 0.000 1.046 720 E CA 0.652 57.035 56.400 -0.029 0.000 0.871 720 E CB 0.087 29.764 29.700 -0.038 0.000 0.806 720 E HN 0.385 nan 8.360 nan 0.000 0.533 721 Q N -0.006 119.786 119.800 -0.013 0.000 2.259 721 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 721 Q C 1.841 177.859 176.000 0.029 0.000 0.938 721 Q CA 0.177 55.983 55.803 0.004 0.000 0.872 721 Q CB 0.302 29.029 28.738 -0.018 0.000 0.971 721 Q HN 0.130 nan 8.270 nan 0.000 0.494 722 L N 0.943 122.173 121.223 0.012 0.000 2.240 722 L HA -0.045 4.295 4.340 0.000 0.000 0.211 722 L C 1.675 178.564 176.870 0.030 0.000 1.106 722 L CA 1.583 56.434 54.840 0.019 0.000 0.793 722 L CB -0.212 41.858 42.059 0.019 0.000 0.927 722 L HN 0.191 nan 8.230 nan 0.000 0.446 723 E N -1.650 118.574 120.200 0.040 0.000 2.008 723 E HA -0.139 4.211 4.350 0.000 0.000 0.191 723 E C 0.860 177.493 176.600 0.054 0.000 0.986 723 E CA 0.281 56.706 56.400 0.043 0.000 0.807 723 E CB -0.161 29.567 29.700 0.046 0.000 0.766 723 E HN 0.447 nan 8.360 nan 0.000 0.450 724 H N 0.000 119.062 119.070 -0.013 0.000 2.539 724 H HA 0.000 4.556 4.556 0.000 0.000 0.296 724 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 724 H CB 0.000 29.752 29.762 -0.017 0.000 1.292 724 H HN 0.000 nan 8.280 nan 0.000 0.496