REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l7l_1_C 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 E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 313 A HA 0.000 nan 4.320 nan 0.000 0.244 313 A C 0.000 177.581 177.584 -0.005 0.000 1.274 313 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 313 A CB 0.000 19.015 19.000 0.025 0.000 0.831 314 F N 2.031 121.956 119.950 -0.042 0.000 2.420 314 F HA 0.855 5.382 4.527 -0.000 0.000 0.342 314 F C -0.274 175.506 175.800 -0.033 0.000 1.113 314 F CA -1.190 56.792 58.000 -0.030 0.000 1.059 314 F CB 0.660 39.644 39.000 -0.028 0.000 1.128 314 F HN -0.032 nan 8.300 nan 0.000 0.475 315 K N 2.921 123.403 120.400 0.137 0.000 2.144 315 K HA 0.354 4.674 4.320 -0.000 0.000 0.270 315 K C 0.611 177.316 176.600 0.175 0.000 1.005 315 K CA -0.648 55.676 56.287 0.062 0.000 0.932 315 K CB 1.730 34.257 32.500 0.045 0.000 1.021 315 K HN 0.633 nan 8.250 nan 0.000 0.462 316 V N 1.814 121.792 119.914 0.107 0.000 2.287 316 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 316 V C 1.185 177.404 176.094 0.209 0.000 1.053 316 V CA 2.053 64.459 62.300 0.177 0.000 1.027 316 V CB -0.350 31.531 31.823 0.095 0.000 0.646 316 V HN 0.727 nan 8.190 nan 0.000 0.447 317 N N -0.215 118.560 118.700 0.124 0.000 2.166 317 N HA -0.190 4.549 4.740 -0.000 0.000 0.186 317 N C 1.774 177.342 175.510 0.095 0.000 1.019 317 N CA 1.712 54.816 53.050 0.090 0.000 0.856 317 N CB -0.394 38.121 38.487 0.047 0.000 0.993 317 N HN 0.641 nan 8.380 nan 0.000 0.426 318 Q N -0.312 119.563 119.800 0.125 0.000 2.123 318 Q HA 0.007 4.346 4.340 -0.000 0.000 0.199 318 Q C 1.750 177.841 176.000 0.151 0.000 0.966 318 Q CA 0.839 56.706 55.803 0.108 0.000 0.845 318 Q CB -0.434 28.371 28.738 0.112 0.000 0.907 318 Q HN 0.293 nan 8.270 nan 0.000 0.439 319 F N 1.040 121.035 119.950 0.075 0.000 2.091 319 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 319 F C 1.836 177.640 175.800 0.007 0.000 1.103 319 F CA 1.780 59.798 58.000 0.030 0.000 1.228 319 F CB -0.180 38.900 39.000 0.134 0.000 0.984 319 F HN 0.052 nan 8.300 nan 0.000 0.477 320 R N 0.380 120.872 120.500 -0.013 0.000 2.081 320 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 320 R C 2.166 178.383 176.300 -0.139 0.000 1.131 320 R CA 1.796 57.816 56.100 -0.132 0.000 0.960 320 R CB -0.441 29.856 30.300 -0.006 0.000 0.856 320 R HN 0.339 nan 8.270 nan 0.000 0.436 321 K N 0.045 120.403 120.400 -0.070 0.000 1.984 321 K HA -0.047 4.273 4.320 -0.000 0.000 0.209 321 K C 2.226 178.784 176.600 -0.071 0.000 1.046 321 K CA 1.769 58.020 56.287 -0.061 0.000 0.934 321 K CB -0.458 32.012 32.500 -0.050 0.000 0.717 321 K HN 0.041 nan 8.250 nan 0.000 0.438 322 T N 2.305 116.811 114.554 -0.080 0.000 2.564 322 T HA -0.214 4.135 4.350 -0.000 0.000 0.264 322 T C 1.761 176.394 174.700 -0.112 0.000 1.100 322 T CA 1.686 63.742 62.100 -0.074 0.000 1.171 322 T CB -0.397 68.428 68.868 -0.073 0.000 0.863 322 T HN 0.005 nan 8.240 nan 0.000 0.430 323 L N 0.805 121.863 121.223 -0.275 0.000 2.042 323 L HA -0.023 4.317 4.340 -0.000 0.000 0.210 323 L C 2.563 179.341 176.870 -0.154 0.000 1.076 323 L CA 1.641 56.314 54.840 -0.278 0.000 0.749 323 L CB -0.886 40.886 42.059 -0.477 0.000 0.893 323 L HN 0.201 nan 8.230 nan 0.000 0.432 324 R N -1.786 118.644 120.500 -0.117 0.000 2.096 324 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 324 R C 2.379 178.663 176.300 -0.026 0.000 1.127 324 R CA 1.525 57.585 56.100 -0.066 0.000 0.968 324 R CB -0.208 30.065 30.300 -0.045 0.000 0.861 324 R HN 0.465 nan 8.270 nan 0.000 0.440 325 H N -0.589 118.421 119.070 -0.101 0.000 2.436 325 H HA 0.020 4.576 4.556 -0.000 0.000 0.294 325 H C 1.694 176.977 175.328 -0.075 0.000 1.048 325 H CA 1.480 57.478 56.048 -0.083 0.000 1.353 325 H CB 0.149 29.865 29.762 -0.077 0.000 1.414 325 H HN 0.010 nan 8.280 nan 0.000 0.536 326 V N 0.928 120.782 119.914 -0.099 0.000 2.343 326 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 326 V C 2.545 178.548 176.094 -0.150 0.000 1.051 326 V CA 2.101 64.319 62.300 -0.137 0.000 1.036 326 V CB -0.505 31.264 31.823 -0.089 0.000 0.654 326 V HN 0.410 nan 8.190 nan 0.000 0.451 327 K N 0.201 120.527 120.400 -0.123 0.000 2.097 327 K HA -0.216 4.104 4.320 -0.000 0.000 0.206 327 K C 1.998 178.526 176.600 -0.119 0.000 1.049 327 K CA 1.728 57.953 56.287 -0.104 0.000 0.933 327 K CB -0.163 32.286 32.500 -0.084 0.000 0.717 327 K HN 0.449 nan 8.250 nan 0.000 0.442 328 N N 0.904 119.510 118.700 -0.156 0.000 2.171 328 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 328 N C 1.806 177.196 175.510 -0.198 0.000 1.021 328 N CA 0.762 53.715 53.050 -0.162 0.000 0.854 328 N CB -0.204 38.193 38.487 -0.150 0.000 0.994 328 N HN 0.092 nan 8.380 nan 0.000 0.426 329 I N 0.566 120.952 120.570 -0.308 0.000 2.179 329 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 329 I C 2.094 178.125 176.117 -0.142 0.000 1.088 329 I CA 0.785 61.932 61.300 -0.254 0.000 1.357 329 I CB -0.417 37.399 38.000 -0.307 0.000 1.051 329 I HN -0.112 nan 8.210 nan 0.000 0.409 330 V N -0.005 119.834 119.914 -0.125 0.000 2.548 330 V HA -0.135 3.985 4.120 -0.000 0.000 0.249 330 V C 1.811 177.865 176.094 -0.067 0.000 1.055 330 V CA 1.117 63.368 62.300 -0.082 0.000 1.065 330 V CB -0.395 31.386 31.823 -0.071 0.000 0.681 330 V HN 0.301 nan 8.190 nan 0.000 0.462 331 L N 0.881 122.060 121.223 -0.073 0.000 2.688 331 L HA 0.249 4.589 4.340 -0.000 0.000 0.234 331 L C 0.401 177.241 176.870 -0.051 0.000 1.192 331 L CA -0.218 54.588 54.840 -0.056 0.000 0.984 331 L CB -0.291 41.736 42.059 -0.054 0.000 1.232 331 L HN 0.351 nan 8.230 nan 0.000 0.465 332 R N 0.917 121.384 120.500 -0.055 0.000 3.109 332 R HA -0.178 4.161 4.340 -0.000 0.000 0.241 332 R C -0.378 175.897 176.300 -0.041 0.000 0.882 332 R CA 0.491 56.564 56.100 -0.045 0.000 0.604 332 R CB -1.813 28.468 30.300 -0.031 0.000 1.040 332 R HN 0.353 nan 8.270 nan 0.000 0.480 333 R N 1.499 121.968 120.500 -0.053 0.000 2.404 333 R HA 0.171 4.511 4.340 -0.000 0.000 0.291 333 R C 1.346 177.624 176.300 -0.037 0.000 1.025 333 R CA -0.644 55.429 56.100 -0.046 0.000 0.991 333 R CB 1.146 31.411 30.300 -0.057 0.000 1.053 333 R HN 0.165 nan 8.270 nan 0.000 0.479 334 K N 1.715 122.099 120.400 -0.026 0.000 2.280 334 K HA -0.121 4.198 4.320 -0.000 0.000 0.202 334 K C 0.474 177.067 176.600 -0.011 0.000 1.047 334 K CA 1.150 57.429 56.287 -0.013 0.000 0.942 334 K CB 0.293 32.786 32.500 -0.012 0.000 0.739 334 K HN 0.310 nan 8.250 nan 0.000 0.457 335 N N 1.498 120.179 118.700 -0.032 0.000 2.521 335 N HA -0.078 4.661 4.740 -0.000 0.000 0.188 335 N C 1.171 176.656 175.510 -0.041 0.000 1.146 335 N CA 0.477 53.498 53.050 -0.048 0.000 0.893 335 N CB 0.117 38.559 38.487 -0.075 0.000 0.975 335 N HN 0.355 nan 8.380 nan 0.000 0.451 336 K N 0.279 120.664 120.400 -0.025 0.000 2.211 336 K HA -0.097 4.222 4.320 -0.000 0.000 0.204 336 K C 0.876 177.511 176.600 0.058 0.000 1.047 336 K CA 1.037 57.327 56.287 0.005 0.000 0.935 336 K CB 0.029 32.504 32.500 -0.042 0.000 0.728 336 K HN -0.014 nan 8.250 nan 0.000 0.452 337 E N 1.142 121.347 120.200 0.007 0.000 2.204 337 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 337 E C 2.014 178.417 176.600 -0.328 0.000 0.990 337 E CA 1.123 57.507 56.400 -0.028 0.000 0.821 337 E CB -0.090 29.680 29.700 0.117 0.000 0.750 337 E HN 0.470 nan 8.360 nan 0.000 0.477 338 R N 0.595 120.879 120.500 -0.360 0.000 2.075 338 R HA -0.031 4.309 4.340 -0.000 0.000 0.220 338 R C 2.492 178.677 176.300 -0.193 0.000 1.118 338 R CA 1.234 57.008 56.100 -0.544 0.000 0.986 338 R CB 0.036 30.141 30.300 -0.325 0.000 0.884 338 R HN 0.115 nan 8.270 nan 0.000 0.439 339 S N 1.299 116.969 115.700 -0.050 0.000 2.359 339 S HA -0.213 4.256 4.470 -0.000 0.000 0.224 339 S C 1.869 176.376 174.600 -0.154 0.000 1.035 339 S CA 1.262 59.486 58.200 0.040 0.000 1.018 339 S CB -0.666 62.721 63.200 0.311 0.000 0.876 339 S HN 0.274 nan 8.310 nan 0.000 0.448 340 L N 1.236 122.324 121.223 -0.226 0.000 1.956 340 L HA -0.143 4.197 4.340 -0.000 0.000 0.216 340 L C 2.309 179.056 176.870 -0.204 0.000 1.073 340 L CA 2.155 56.756 54.840 -0.399 0.000 0.762 340 L CB -1.305 40.662 42.059 -0.153 0.000 0.889 340 L HN 0.370 nan 8.230 nan 0.000 0.433 341 Y N 0.222 120.372 120.300 -0.249 0.000 2.172 341 Y HA -0.377 4.172 4.550 -0.000 0.000 0.280 341 Y C 2.256 178.090 175.900 -0.110 0.000 1.209 341 Y CA 2.388 60.383 58.100 -0.175 0.000 1.171 341 Y CB -0.627 37.652 38.460 -0.301 0.000 0.965 341 Y HN 0.514 nan 8.280 nan 0.000 0.520 342 D N -0.484 119.754 120.400 -0.269 0.000 2.162 342 D HA -0.118 4.522 4.640 -0.000 0.000 0.203 342 D C 2.165 178.315 176.300 -0.251 0.000 0.967 342 D CA 1.242 55.062 54.000 -0.298 0.000 0.840 342 D CB -0.252 40.490 40.800 -0.096 0.000 0.972 342 D HN 0.470 nan 8.370 nan 0.000 0.482 343 L N -0.097 120.993 121.223 -0.222 0.000 2.017 343 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 343 L C 2.296 179.064 176.870 -0.171 0.000 1.073 343 L CA 1.696 56.425 54.840 -0.186 0.000 0.745 343 L CB -0.555 41.366 42.059 -0.231 0.000 0.894 343 L HN 0.202 nan 8.230 nan 0.000 0.432 344 T N -4.568 109.871 114.554 -0.192 0.000 3.122 344 T HA 0.016 4.366 4.350 -0.000 0.000 0.250 344 T C 0.374 174.988 174.700 -0.143 0.000 1.067 344 T CA -0.411 61.607 62.100 -0.136 0.000 0.966 344 T CB -0.266 68.544 68.868 -0.097 0.000 1.002 344 T HN -0.030 nan 8.240 nan 0.000 0.542 345 D N 2.180 122.435 120.400 -0.243 0.000 2.336 345 D HA 0.318 4.958 4.640 -0.000 0.000 0.249 345 D C -0.437 175.782 176.300 -0.135 0.000 1.213 345 D CA -0.138 53.711 54.000 -0.251 0.000 0.870 345 D CB 0.707 41.185 40.800 -0.536 0.000 1.076 345 D HN 0.439 nan 8.370 nan 0.000 0.483 346 K N 2.358 122.715 120.400 -0.071 0.000 2.259 346 K HA 0.241 4.561 4.320 -0.000 0.000 0.249 346 K C 0.594 177.175 176.600 -0.032 0.000 0.942 346 K CA -0.808 55.450 56.287 -0.048 0.000 0.816 346 K CB 1.811 34.290 32.500 -0.035 0.000 1.155 346 K HN 0.196 nan 8.250 nan 0.000 0.428 347 E N 0.740 120.919 120.200 -0.035 0.000 2.510 347 E HA -0.203 4.147 4.350 -0.000 0.000 0.202 347 E C 0.204 176.785 176.600 -0.031 0.000 1.072 347 E CA 1.031 57.410 56.400 -0.035 0.000 0.883 347 E CB 0.185 29.860 29.700 -0.041 0.000 0.818 347 E HN 0.508 nan 8.360 nan 0.000 0.548 348 D N -1.148 119.237 120.400 -0.024 0.000 2.441 348 D HA 0.094 4.734 4.640 -0.000 0.000 0.210 348 D C 0.828 177.121 176.300 -0.012 0.000 1.102 348 D CA 0.145 54.133 54.000 -0.021 0.000 0.840 348 D CB 0.102 40.890 40.800 -0.019 0.000 0.990 348 D HN 0.175 nan 8.370 nan 0.000 0.505 349 N N -0.565 118.134 118.700 -0.003 0.000 2.459 349 N HA -0.023 4.716 4.740 -0.000 0.000 0.181 349 N C 0.094 175.611 175.510 0.012 0.000 1.046 349 N CA 0.059 53.117 53.050 0.014 0.000 0.904 349 N CB 0.783 39.291 38.487 0.036 0.000 0.964 349 N HN -0.031 nan 8.380 nan 0.000 0.444 350 V N 1.970 121.882 119.914 -0.004 0.000 2.740 350 V HA 0.032 4.151 4.120 -0.000 0.000 0.303 350 V C 0.019 176.094 176.094 -0.032 0.000 1.054 350 V CA 0.291 62.580 62.300 -0.019 0.000 1.106 350 V CB 0.972 32.766 31.823 -0.048 0.000 0.957 350 V HN 0.147 nan 8.190 nan 0.000 0.486 351 K N 5.176 125.552 120.400 -0.040 0.000 2.483 351 K HA 0.382 4.701 4.320 -0.000 0.000 0.256 351 K C -2.263 174.287 176.600 -0.082 0.000 0.961 351 K CA -1.630 54.630 56.287 -0.046 0.000 0.873 351 K CB 1.802 34.286 32.500 -0.026 0.000 1.107 351 K HN 0.244 nan 8.250 nan 0.000 0.432 352 P HA -0.264 nan 4.420 nan 0.000 0.218 352 P C -0.036 177.136 177.300 -0.214 0.000 1.146 352 P CA 1.334 64.344 63.100 -0.149 0.000 0.820 352 P CB 0.123 31.749 31.700 -0.122 0.000 0.778 353 K N -1.897 118.388 120.400 -0.191 0.000 2.577 353 K HA 0.235 4.555 4.320 -0.000 0.000 0.210 353 K C -0.327 176.131 176.600 -0.237 0.000 1.048 353 K CA -0.064 56.027 56.287 -0.327 0.000 1.188 353 K CB -0.318 32.092 32.500 -0.150 0.000 0.910 353 K HN -0.133 nan 8.250 nan 0.000 0.483 354 T N 2.047 116.497 114.554 -0.173 0.000 2.771 354 T HA 0.491 4.841 4.350 -0.000 0.000 0.281 354 T C -0.379 174.245 174.700 -0.126 0.000 0.982 354 T CA -0.497 61.526 62.100 -0.129 0.000 0.978 354 T CB 1.039 69.861 68.868 -0.078 0.000 0.930 354 T HN 0.178 nan 8.240 nan 0.000 0.447 355 I N 2.961 123.459 120.570 -0.119 0.000 2.533 355 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 355 I C -0.702 175.353 176.117 -0.105 0.000 1.056 355 I CA -1.225 60.023 61.300 -0.086 0.000 1.057 355 I CB 2.198 40.188 38.000 -0.016 0.000 1.240 355 I HN 0.271 nan 8.210 nan 0.000 0.423 356 V N 5.530 125.256 119.914 -0.313 0.000 2.459 356 V HA 0.494 4.613 4.120 -0.000 0.000 0.295 356 V C -0.643 175.062 176.094 -0.649 0.000 1.029 356 V CA -0.627 61.387 62.300 -0.477 0.000 0.874 356 V CB 1.446 32.720 31.823 -0.915 0.000 0.985 356 V HN 0.399 nan 8.190 nan 0.000 0.438 357 F N 2.430 121.929 119.950 -0.752 0.000 2.469 357 F HA 0.713 5.240 4.527 -0.000 0.000 0.332 357 F C 0.193 175.355 175.800 -1.063 0.000 1.103 357 F CA -0.402 56.961 58.000 -1.062 0.000 0.979 357 F CB 1.926 39.734 39.000 -1.986 0.000 1.137 357 F HN 0.610 nan 8.300 nan 0.000 0.463 358 E N 1.687 121.560 120.200 -0.543 0.000 2.321 358 E HA 0.558 4.907 4.350 -0.000 0.000 0.278 358 E C -1.661 174.830 176.600 -0.182 0.000 0.902 358 E CA -0.707 55.498 56.400 -0.325 0.000 0.758 358 E CB 1.891 31.491 29.700 -0.166 0.000 1.213 358 E HN 0.583 nan 8.360 nan 0.000 0.426 359 S N 2.597 118.298 115.700 0.002 0.000 2.536 359 S HA 0.512 4.982 4.470 -0.000 0.000 0.298 359 S C -0.289 174.321 174.600 0.017 0.000 1.083 359 S CA -0.638 57.520 58.200 -0.071 0.000 0.995 359 S CB 0.302 63.514 63.200 0.020 0.000 1.058 359 S HN 0.627 nan 8.310 nan 0.000 0.488 360 F N 1.110 121.071 119.950 0.019 0.000 2.861 360 F HA -0.100 4.426 4.527 -0.000 0.000 0.230 360 F C 1.633 177.433 175.800 0.001 0.000 1.020 360 F CA 1.100 59.097 58.000 -0.005 0.000 0.852 360 F CB -1.998 36.999 39.000 -0.006 0.000 0.724 360 F HN 1.412 nan 8.300 nan 0.000 0.843 361 G N -0.643 108.201 108.800 0.073 0.000 2.258 361 G HA2 0.138 4.098 3.960 -0.000 0.000 0.274 361 G HA3 0.138 4.098 3.960 -0.000 0.000 0.274 361 G C 1.258 176.179 174.900 0.035 0.000 1.021 361 G CA 0.987 46.107 45.100 0.034 0.000 0.798 361 G HN 2.328 nan 8.290 nan 0.000 0.507 362 G N -0.687 108.149 108.800 0.061 0.000 2.132 362 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.234 362 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.234 362 G C 0.975 175.992 174.900 0.195 0.000 0.989 362 G CA 1.281 46.426 45.100 0.075 0.000 0.676 362 G HN 1.389 nan 8.290 nan 0.000 0.522 363 K N -0.580 119.941 120.400 0.202 0.000 2.243 363 K HA 0.080 4.400 4.320 -0.000 0.000 0.201 363 K C 0.659 177.401 176.600 0.237 0.000 1.051 363 K CA 1.056 57.442 56.287 0.166 0.000 0.970 363 K CB 0.022 32.582 32.500 0.100 0.000 0.755 363 K HN 0.355 nan 8.250 nan 0.000 0.465 364 N N -1.166 117.754 118.700 0.366 0.000 2.732 364 N HA 0.137 4.877 4.740 -0.000 0.000 0.259 364 N C -2.304 173.540 175.510 0.556 0.000 1.402 364 N CA -0.671 52.601 53.050 0.370 0.000 0.829 364 N CB 1.191 39.871 38.487 0.322 0.000 1.495 364 N HN 0.042 nan 8.380 nan 0.000 0.511 365 Y N 1.437 121.891 120.300 0.257 0.000 2.402 365 Y HA 0.646 5.196 4.550 -0.000 0.000 0.332 365 Y C -0.669 175.277 175.900 0.078 0.000 0.960 365 Y CA -0.323 57.803 58.100 0.043 0.000 1.228 365 Y CB 0.053 38.389 38.460 -0.208 0.000 1.120 365 Y HN 0.569 nan 8.280 nan 0.000 0.491 366 S N 4.112 119.746 115.700 -0.110 0.000 2.643 366 S HA 0.345 4.815 4.470 -0.000 0.000 0.266 366 S C -0.681 174.034 174.600 0.191 0.000 1.130 366 S CA -0.574 57.663 58.200 0.061 0.000 0.817 366 S CB 1.036 64.379 63.200 0.239 0.000 1.107 366 S HN 1.003 nan 8.310 nan 0.000 0.471 367 D N 1.758 122.301 120.400 0.239 0.000 3.491 367 D HA -0.315 4.325 4.640 -0.000 0.000 0.183 367 D C 1.317 177.741 176.300 0.206 0.000 1.374 367 D CA 1.775 55.885 54.000 0.184 0.000 0.879 367 D CB -1.467 39.413 40.800 0.133 0.000 0.542 367 D HN 0.911 nan 8.370 nan 0.000 0.557 368 S N 0.470 116.228 115.700 0.096 0.000 2.390 368 S HA -0.176 4.294 4.470 -0.000 0.000 0.234 368 S C -0.822 173.958 174.600 0.300 0.000 1.063 368 S CA 2.493 60.791 58.200 0.163 0.000 1.108 368 S CB -1.466 61.802 63.200 0.113 0.000 0.975 368 S HN 0.525 nan 8.310 nan 0.000 0.442 369 P HA -0.180 nan 4.420 nan 0.000 0.216 369 P C 1.496 179.177 177.300 0.635 0.000 1.157 369 P CA 1.444 64.815 63.100 0.452 0.000 0.880 369 P CB -0.056 31.814 31.700 0.282 0.000 0.791 370 K N -1.143 119.565 120.400 0.513 0.000 2.001 370 K HA -0.235 4.084 4.320 -0.000 0.000 0.214 370 K C 2.032 178.807 176.600 0.292 0.000 1.050 370 K CA 1.838 58.240 56.287 0.191 0.000 0.934 370 K CB -0.754 31.575 32.500 -0.286 0.000 0.718 370 K HN 0.045 nan 8.250 nan 0.000 0.443 371 Y N 0.772 121.186 120.300 0.189 0.000 2.200 371 Y HA -0.084 4.466 4.550 -0.000 0.000 0.290 371 Y C 2.127 178.185 175.900 0.264 0.000 1.137 371 Y CA 1.126 59.343 58.100 0.195 0.000 1.163 371 Y CB -0.254 38.305 38.460 0.165 0.000 0.988 371 Y HN 0.049 nan 8.280 nan 0.000 0.518 372 I N -1.194 119.665 120.570 0.482 0.000 2.163 372 I HA -0.375 3.794 4.170 -0.000 0.000 0.243 372 I C 2.311 178.741 176.117 0.523 0.000 1.085 372 I CA 1.839 63.430 61.300 0.485 0.000 1.347 372 I CB -0.548 37.760 38.000 0.513 0.000 1.044 372 I HN 0.209 nan 8.210 nan 0.000 0.408 373 Y N 1.773 122.249 120.300 0.293 0.000 2.181 373 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 373 Y C 2.376 178.255 175.900 -0.034 0.000 1.146 373 Y CA 1.634 59.673 58.100 -0.102 0.000 1.164 373 Y CB -0.278 37.889 38.460 -0.488 0.000 0.982 373 Y HN 0.175 nan 8.280 nan 0.000 0.515 374 E N -1.236 118.884 120.200 -0.133 0.000 2.152 374 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 374 E C 1.817 178.310 176.600 -0.180 0.000 0.983 374 E CA 1.193 57.422 56.400 -0.285 0.000 0.818 374 E CB -0.423 29.184 29.700 -0.155 0.000 0.758 374 E HN 0.685 nan 8.360 nan 0.000 0.467 375 Y N 0.841 121.108 120.300 -0.056 0.000 2.220 375 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 375 Y C 2.013 177.961 175.900 0.081 0.000 1.129 375 Y CA 1.370 59.510 58.100 0.066 0.000 1.161 375 Y CB 0.029 38.618 38.460 0.214 0.000 0.997 375 Y HN -0.090 nan 8.280 nan 0.000 0.522 376 M N -0.068 119.613 119.600 0.134 0.000 2.557 376 M HA -0.148 4.331 4.480 -0.000 0.000 0.259 376 M C 1.807 178.005 176.300 -0.169 0.000 1.086 376 M CA 0.773 56.187 55.300 0.190 0.000 1.096 376 M CB -0.110 32.793 32.600 0.505 0.000 1.424 376 M HN 0.356 nan 8.290 nan 0.000 0.488 377 Q N 0.726 120.225 119.800 -0.501 0.000 1.994 377 Q HA -0.127 4.213 4.340 -0.000 0.000 0.198 377 Q C 1.953 177.700 176.000 -0.422 0.000 0.976 377 Q CA 1.413 56.879 55.803 -0.563 0.000 0.828 377 Q CB -0.390 27.927 28.738 -0.703 0.000 0.894 377 Q HN 0.450 nan 8.270 nan 0.000 0.432 378 K N -0.267 119.817 120.400 -0.525 0.000 2.089 378 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 378 K C 1.350 177.481 176.600 -0.782 0.000 1.048 378 K CA 1.627 57.493 56.287 -0.702 0.000 0.926 378 K CB -0.020 31.891 32.500 -0.981 0.000 0.714 378 K HN 0.151 nan 8.250 nan 0.000 0.448 379 Y N -2.325 117.648 120.300 -0.545 0.000 2.444 379 Y HA 0.163 4.713 4.550 -0.000 0.000 0.249 379 Y C -0.352 174.993 175.900 -0.926 0.000 1.134 379 Y CA -0.300 57.346 58.100 -0.758 0.000 1.261 379 Y CB 0.792 38.626 38.460 -1.044 0.000 1.143 379 Y HN -0.027 nan 8.280 nan 0.000 0.523 380 Y N -1.046 119.178 120.300 -0.126 0.000 2.634 380 Y HA 0.356 4.906 4.550 -0.000 0.000 0.300 380 Y C -2.405 173.451 175.900 -0.072 0.000 0.977 380 Y CA -2.787 55.238 58.100 -0.125 0.000 1.134 380 Y CB 0.547 38.991 38.460 -0.028 0.000 1.161 380 Y HN -0.065 nan 8.280 nan 0.000 0.623 381 P HA 0.002 nan 4.420 nan 0.000 0.247 381 P C 0.485 177.853 177.300 0.114 0.000 1.225 381 P CA 1.034 64.155 63.100 0.035 0.000 0.768 381 P CB 0.180 31.847 31.700 -0.055 0.000 1.020 382 N N -1.809 116.905 118.700 0.023 0.000 2.373 382 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 382 N C 0.439 175.984 175.510 0.058 0.000 1.082 382 N CA 0.215 53.252 53.050 -0.022 0.000 0.885 382 N CB -0.049 38.364 38.487 -0.125 0.000 0.977 382 N HN 0.291 nan 8.380 nan 0.000 0.462 383 Y N 1.174 121.590 120.300 0.194 0.000 2.408 383 Y HA 0.307 4.856 4.550 -0.000 0.000 0.324 383 Y C 0.817 176.656 175.900 -0.101 0.000 1.302 383 Y CA -1.273 56.794 58.100 -0.055 0.000 1.384 383 Y CB 1.084 39.345 38.460 -0.332 0.000 1.367 383 Y HN -0.298 nan 8.280 nan 0.000 0.525 384 R N 1.436 121.950 120.500 0.023 0.000 2.220 384 R HA 0.220 4.560 4.340 -0.000 0.000 0.340 384 R C -2.023 174.235 176.300 -0.070 0.000 1.076 384 R CA -0.193 55.927 56.100 0.033 0.000 0.920 384 R CB -0.157 30.163 30.300 0.033 0.000 1.062 384 R HN 0.499 nan 8.270 nan 0.000 0.469 385 Y N 5.273 125.743 120.300 0.284 0.000 2.335 385 Y HA 0.366 4.916 4.550 -0.000 0.000 0.339 385 Y C 0.172 176.223 175.900 0.252 0.000 0.987 385 Y CA -0.638 57.675 58.100 0.355 0.000 1.140 385 Y CB 1.099 39.878 38.460 0.532 0.000 1.173 385 Y HN 0.346 nan 8.280 nan 0.000 0.486 386 I N 2.355 123.098 120.570 0.288 0.000 2.474 386 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 386 I C -1.076 175.097 176.117 0.093 0.000 1.005 386 I CA -0.840 60.560 61.300 0.166 0.000 1.113 386 I CB 1.585 39.592 38.000 0.010 0.000 1.289 386 I HN 0.490 nan 8.210 nan 0.000 0.436 387 W N 3.778 125.089 121.300 0.019 0.000 2.551 387 W HA 0.564 5.223 4.660 -0.000 0.000 0.330 387 W C 0.314 176.717 176.519 -0.194 0.000 1.063 387 W CA -0.372 56.913 57.345 -0.100 0.000 1.222 387 W CB 1.991 31.419 29.460 -0.055 0.000 1.349 387 W HN 0.367 nan 8.180 nan 0.000 0.536 388 S N 3.380 118.940 115.700 -0.235 0.000 2.454 388 S HA 0.806 5.275 4.470 -0.000 0.000 0.306 388 S C -1.311 173.051 174.600 -0.397 0.000 1.100 388 S CA -0.390 57.739 58.200 -0.119 0.000 1.087 388 S CB 0.204 63.460 63.200 0.092 0.000 1.019 388 S HN 0.247 nan 8.310 nan 0.000 0.480 389 F N 2.417 122.453 119.950 0.143 0.000 2.613 389 F HA 0.506 5.033 4.527 -0.000 0.000 0.310 389 F C 1.055 176.854 175.800 -0.002 0.000 1.085 389 F CA -0.971 57.084 58.000 0.093 0.000 0.945 389 F CB 1.857 40.908 39.000 0.086 0.000 1.298 389 F HN 0.523 nan 8.300 nan 0.000 0.455 390 K N 0.327 120.830 120.400 0.173 0.000 2.026 390 K HA -0.014 4.306 4.320 -0.000 0.000 0.208 390 K C -0.143 176.491 176.600 0.056 0.000 1.048 390 K CA 1.185 57.502 56.287 0.050 0.000 0.929 390 K CB -0.007 32.510 32.500 0.028 0.000 0.713 390 K HN 0.390 nan 8.250 nan 0.000 0.439 391 N N 0.603 119.357 118.700 0.089 0.000 2.682 391 N HA 0.144 4.884 4.740 -0.000 0.000 0.252 391 N C -2.470 173.033 175.510 -0.010 0.000 1.081 391 N CA -1.225 51.842 53.050 0.028 0.000 0.844 391 N CB 1.683 40.162 38.487 -0.014 0.000 1.167 391 N HN -0.142 nan 8.380 nan 0.000 0.523 392 P HA -0.132 nan 4.420 nan 0.000 0.218 392 P C 0.691 177.853 177.300 -0.230 0.000 1.146 392 P CA 1.242 64.295 63.100 -0.079 0.000 0.813 392 P CB 0.554 32.285 31.700 0.053 0.000 0.778 393 D N -0.448 119.869 120.400 -0.139 0.000 2.123 393 D HA -0.088 4.552 4.640 -0.000 0.000 0.200 393 D C 1.272 177.468 176.300 -0.173 0.000 0.976 393 D CA 1.153 55.071 54.000 -0.137 0.000 0.831 393 D CB -0.449 40.302 40.800 -0.082 0.000 0.974 393 D HN 0.192 nan 8.370 nan 0.000 0.469 394 K N 0.561 120.862 120.400 -0.165 0.000 2.589 394 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 394 K C -0.307 176.162 176.600 -0.218 0.000 1.029 394 K CA 0.057 56.252 56.287 -0.152 0.000 1.177 394 K CB 0.197 32.638 32.500 -0.097 0.000 0.902 394 K HN 0.026 nan 8.250 nan 0.000 0.501 395 N N 0.395 118.879 118.700 -0.359 0.000 2.430 395 N HA 0.150 4.890 4.740 -0.000 0.000 0.290 395 N C -1.364 173.830 175.510 -0.527 0.000 1.063 395 N CA -0.438 52.310 53.050 -0.504 0.000 0.883 395 N CB 2.415 40.300 38.487 -1.004 0.000 1.465 395 N HN -0.250 nan 8.380 nan 0.000 0.493 396 V N 2.260 121.925 119.914 -0.415 0.000 2.364 396 V HA 0.353 4.473 4.120 -0.000 0.000 0.272 396 V C 0.278 175.998 176.094 -0.623 0.000 1.036 396 V CA -0.673 61.382 62.300 -0.409 0.000 0.880 396 V CB 1.330 32.990 31.823 -0.271 0.000 0.991 396 V HN 0.289 nan 8.190 nan 0.000 0.460 397 V N 7.046 126.572 119.914 -0.647 0.000 2.398 397 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 397 V C -2.148 173.662 176.094 -0.474 0.000 1.026 397 V CA -1.610 60.163 62.300 -0.879 0.000 0.868 397 V CB 1.503 32.853 31.823 -0.787 0.000 0.982 397 V HN 0.793 nan 8.190 nan 0.000 0.443 398 P HA 0.693 nan 4.420 nan 0.000 0.286 398 P C 0.326 177.603 177.300 -0.037 0.000 1.269 398 P CA 0.468 63.471 63.100 -0.160 0.000 0.787 398 P CB 1.275 32.906 31.700 -0.115 0.000 0.920 399 G N 1.546 110.323 108.800 -0.039 0.000 2.342 399 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 399 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 399 G C 0.835 175.766 174.900 0.052 0.000 1.243 399 G CA 0.094 45.192 45.100 -0.003 0.000 1.083 399 G HN 0.539 nan 8.290 nan 0.000 0.500 400 S N 0.169 115.932 115.700 0.106 0.000 2.425 400 S HA 0.526 4.995 4.470 -0.000 0.000 0.225 400 S C 1.704 176.429 174.600 0.209 0.000 1.024 400 S CA 1.755 60.042 58.200 0.145 0.000 0.951 400 S CB -0.426 62.883 63.200 0.182 0.000 0.796 400 S HN 2.409 nan 8.310 nan 0.000 0.498 401 A N 2.788 125.797 122.820 0.315 0.000 2.603 401 A HA 0.179 4.499 4.320 -0.000 0.000 0.235 401 A C 0.450 178.153 177.584 0.198 0.000 1.035 401 A CA 0.125 52.359 52.037 0.329 0.000 0.755 401 A CB -0.269 18.922 19.000 0.318 0.000 0.954 401 A HN 0.734 nan 8.150 nan 0.000 0.511 402 E N 2.050 122.371 120.200 0.200 0.000 2.242 402 E HA 0.546 4.895 4.350 -0.000 0.000 0.275 402 E C -0.668 176.045 176.600 0.190 0.000 1.002 402 E CA -0.987 55.502 56.400 0.149 0.000 0.841 402 E CB 1.029 30.802 29.700 0.121 0.000 1.109 402 E HN 0.647 nan 8.360 nan 0.000 0.394 403 K N 0.522 121.029 120.400 0.179 0.000 2.166 403 K HA 0.633 4.953 4.320 -0.000 0.000 0.245 403 K C -0.526 176.206 176.600 0.221 0.000 0.967 403 K CA -1.132 55.322 56.287 0.280 0.000 0.863 403 K CB 1.939 34.648 32.500 0.349 0.000 1.107 403 K HN 0.450 nan 8.250 nan 0.000 0.436 404 V N -2.018 118.055 119.914 0.264 0.000 2.760 404 V HA 0.457 4.577 4.120 -0.000 0.000 0.309 404 V C -0.962 175.257 176.094 0.207 0.000 1.077 404 V CA -1.084 61.336 62.300 0.200 0.000 0.910 404 V CB 1.683 33.608 31.823 0.170 0.000 1.008 404 V HN 0.859 nan 8.190 nan 0.000 0.424 405 K N 3.729 124.205 120.400 0.127 0.000 2.297 405 K HA 0.453 4.773 4.320 -0.000 0.000 0.286 405 K C 0.331 176.859 176.600 -0.120 0.000 1.053 405 K CA -0.463 55.850 56.287 0.044 0.000 0.940 405 K CB 0.679 33.194 32.500 0.026 0.000 1.019 405 K HN 0.835 nan 8.250 nan 0.000 0.475 406 R N 3.545 123.850 120.500 -0.326 0.000 2.523 406 R HA -0.129 4.211 4.340 -0.000 0.000 0.281 406 R C 0.175 176.050 176.300 -0.707 0.000 0.969 406 R CA 0.797 56.309 56.100 -0.980 0.000 1.093 406 R CB -0.018 29.846 30.300 -0.727 0.000 0.917 406 R HN 0.928 nan 8.270 nan 0.000 0.408 407 N N -0.590 117.540 118.700 -0.949 0.000 2.948 407 N HA -0.184 4.556 4.740 -0.000 0.000 0.239 407 N C -0.471 175.107 175.510 0.113 0.000 0.954 407 N CA 1.380 54.301 53.050 -0.215 0.000 0.941 407 N CB -0.766 37.667 38.487 -0.089 0.000 1.101 407 N HN 0.707 nan 8.380 nan 0.000 0.579 408 S N -0.564 115.171 115.700 0.057 0.000 2.669 408 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 408 S C 1.576 176.358 174.600 0.303 0.000 1.225 408 S CA -0.056 58.242 58.200 0.163 0.000 0.991 408 S CB 1.952 65.211 63.200 0.099 0.000 0.987 408 S HN 0.287 nan 8.310 nan 0.000 0.552 409 A N 1.180 124.150 122.820 0.250 0.000 1.859 409 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 409 A C 1.977 179.709 177.584 0.246 0.000 1.198 409 A CA 2.154 54.351 52.037 0.267 0.000 0.629 409 A CB -1.652 17.447 19.000 0.165 0.000 0.830 409 A HN 0.926 nan 8.150 nan 0.000 0.446 410 E N -1.227 119.073 120.200 0.168 0.000 2.149 410 E HA -0.311 4.039 4.350 -0.000 0.000 0.215 410 E C 1.744 178.414 176.600 0.117 0.000 1.055 410 E CA 2.093 58.570 56.400 0.128 0.000 0.870 410 E CB -0.752 29.016 29.700 0.113 0.000 0.764 410 E HN 0.800 nan 8.360 nan 0.000 0.463 411 Y N -0.307 119.978 120.300 -0.026 0.000 2.128 411 Y HA -0.305 4.245 4.550 -0.000 0.000 0.284 411 Y C 1.907 177.688 175.900 -0.199 0.000 1.154 411 Y CA 1.766 59.771 58.100 -0.158 0.000 1.149 411 Y CB -0.439 37.825 38.460 -0.326 0.000 0.976 411 Y HN 0.128 nan 8.280 nan 0.000 0.505 412 Y N 0.070 120.317 120.300 -0.088 0.000 2.314 412 Y HA -0.167 4.383 4.550 -0.000 0.000 0.293 412 Y C 2.658 178.505 175.900 -0.088 0.000 1.129 412 Y CA 1.463 59.376 58.100 -0.313 0.000 1.201 412 Y CB -0.760 37.522 38.460 -0.296 0.000 0.999 412 Y HN 0.165 nan 8.280 nan 0.000 0.541 413 Q N 0.113 120.002 119.800 0.150 0.000 2.077 413 Q HA -0.253 4.086 4.340 -0.000 0.000 0.206 413 Q C 2.584 178.603 176.000 0.031 0.000 0.989 413 Q CA 1.792 57.666 55.803 0.118 0.000 0.853 413 Q CB -0.398 28.396 28.738 0.094 0.000 0.907 413 Q HN 0.537 nan 8.270 nan 0.000 0.418 414 A N 0.043 122.819 122.820 -0.074 0.000 1.859 414 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 414 A C 1.725 179.127 177.584 -0.303 0.000 1.198 414 A CA 1.725 53.633 52.037 -0.216 0.000 0.629 414 A CB -1.163 17.637 19.000 -0.332 0.000 0.830 414 A HN 0.511 nan 8.150 nan 0.000 0.446 415 Y N -0.370 119.698 120.300 -0.386 0.000 2.571 415 Y HA -0.026 4.523 4.550 -0.000 0.000 0.294 415 Y C 2.946 178.910 175.900 0.107 0.000 1.141 415 Y CA 1.025 58.908 58.100 -0.360 0.000 1.308 415 Y CB -0.031 37.951 38.460 -0.798 0.000 1.002 415 Y HN 0.378 nan 8.280 nan 0.000 0.551 416 S N -0.202 115.653 115.700 0.260 0.000 2.404 416 S HA -0.095 4.375 4.470 -0.000 0.000 0.223 416 S C 1.706 176.416 174.600 0.183 0.000 1.040 416 S CA 0.914 59.315 58.200 0.336 0.000 0.957 416 S CB 0.019 63.433 63.200 0.356 0.000 0.826 416 S HN 0.510 nan 8.310 nan 0.000 0.491 417 E N 0.872 121.133 120.200 0.102 0.000 2.385 417 E HA 0.257 4.607 4.350 -0.000 0.000 0.194 417 E C 0.542 177.150 176.600 0.014 0.000 1.013 417 E CA 0.201 56.626 56.400 0.042 0.000 0.866 417 E CB 0.151 29.862 29.700 0.018 0.000 0.832 417 E HN 0.503 nan 8.360 nan 0.000 0.500 418 A N 1.403 124.241 122.820 0.030 0.000 2.401 418 A HA 0.130 4.450 4.320 -0.000 0.000 0.259 418 A C 1.287 178.869 177.584 -0.003 0.000 1.103 418 A CA 0.046 52.087 52.037 0.006 0.000 0.789 418 A CB 0.557 19.547 19.000 -0.017 0.000 1.035 418 A HN 0.175 nan 8.150 nan 0.000 0.491 419 S N 1.769 117.405 115.700 -0.106 0.000 2.461 419 S HA 0.040 4.510 4.470 -0.000 0.000 0.228 419 S C 0.491 174.829 174.600 -0.437 0.000 1.005 419 S CA 0.931 58.971 58.200 -0.267 0.000 0.942 419 S CB -0.336 62.676 63.200 -0.314 0.000 0.776 419 S HN 0.820 nan 8.310 nan 0.000 0.514 420 H N -1.290 117.737 119.070 -0.072 0.000 2.894 420 H HA 0.497 5.053 4.556 -0.000 0.000 0.367 420 H C -1.741 173.657 175.328 0.115 0.000 1.144 420 H CA -0.797 55.216 56.048 -0.057 0.000 1.180 420 H CB 0.993 30.693 29.762 -0.103 0.000 1.758 420 H HN 0.221 nan 8.280 nan 0.000 0.541 421 W N 3.036 124.296 121.300 -0.068 0.000 2.471 421 W HA 0.481 5.141 4.660 -0.000 0.000 0.318 421 W C -1.012 175.391 176.519 -0.193 0.000 1.034 421 W CA -0.827 56.376 57.345 -0.237 0.000 1.224 421 W CB 1.012 30.273 29.460 -0.331 0.000 1.335 421 W HN 0.203 nan 8.180 nan 0.000 0.452 422 V N 3.330 123.096 119.914 -0.246 0.000 2.370 422 V HA 0.668 4.788 4.120 -0.000 0.000 0.279 422 V C 0.048 176.045 176.094 -0.162 0.000 1.029 422 V CA -0.497 61.645 62.300 -0.264 0.000 0.870 422 V CB 1.135 32.538 31.823 -0.699 0.000 0.984 422 V HN 0.510 nan 8.190 nan 0.000 0.451 423 S N 2.757 118.465 115.700 0.013 0.000 2.596 423 S HA 0.483 4.953 4.470 -0.000 0.000 0.270 423 S C 0.016 174.576 174.600 -0.067 0.000 1.155 423 S CA -0.484 57.705 58.200 -0.018 0.000 0.827 423 S CB 1.815 65.060 63.200 0.075 0.000 1.130 423 S HN 0.893 nan 8.310 nan 0.000 0.467 424 N N 1.130 119.727 118.700 -0.172 0.000 2.170 424 N HA 0.432 5.172 4.740 -0.000 0.000 0.222 424 N C -0.294 175.019 175.510 -0.328 0.000 1.218 424 N CA 0.185 53.072 53.050 -0.271 0.000 0.889 424 N CB 0.874 39.081 38.487 -0.467 0.000 1.083 424 N HN 0.633 nan 8.380 nan 0.000 0.520 425 A N 0.344 123.069 122.820 -0.157 0.000 2.588 425 A HA 0.652 4.972 4.320 -0.000 0.000 0.290 425 A C -0.960 176.748 177.584 0.206 0.000 1.136 425 A CA -0.941 51.088 52.037 -0.014 0.000 0.681 425 A CB 1.027 19.962 19.000 -0.109 0.000 1.282 425 A HN 0.145 nan 8.150 nan 0.000 0.421 426 R N 0.693 121.387 120.500 0.322 0.000 2.585 426 R HA 0.372 4.712 4.340 -0.000 0.000 0.275 426 R C 0.151 176.551 176.300 0.167 0.000 1.018 426 R CA 0.774 57.061 56.100 0.313 0.000 1.072 426 R CB -0.052 30.322 30.300 0.123 0.000 0.953 426 R HN 0.774 nan 8.270 nan 0.000 0.419 427 T N 0.364 115.040 114.554 0.204 0.000 2.929 427 T HA 0.425 4.775 4.350 -0.000 0.000 0.284 427 T C -2.373 172.255 174.700 -0.120 0.000 1.014 427 T CA -2.543 59.527 62.100 -0.049 0.000 1.051 427 T CB 1.692 70.429 68.868 -0.219 0.000 1.028 427 T HN 0.244 nan 8.240 nan 0.000 0.485 428 P HA 0.158 nan 4.420 nan 0.000 0.266 428 P C 1.040 178.107 177.300 -0.388 0.000 1.195 428 P CA -0.383 62.431 63.100 -0.476 0.000 0.768 428 P CB 0.424 31.481 31.700 -1.072 0.000 0.838 429 L N 1.889 122.980 121.223 -0.220 0.000 2.191 429 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 429 L C 1.947 178.815 176.870 -0.003 0.000 1.103 429 L CA 1.615 56.412 54.840 -0.072 0.000 0.769 429 L CB -0.708 41.341 42.059 -0.018 0.000 0.908 429 L HN 0.557 nan 8.230 nan 0.000 0.438 430 Y N -1.273 119.067 120.300 0.068 0.000 2.561 430 Y HA 0.180 4.730 4.550 -0.000 0.000 0.291 430 Y C 0.889 176.904 175.900 0.193 0.000 1.141 430 Y CA -0.543 57.626 58.100 0.114 0.000 1.303 430 Y CB -0.942 37.584 38.460 0.110 0.000 1.015 430 Y HN -0.056 nan 8.280 nan 0.000 0.547 431 L N 2.632 123.848 121.223 -0.012 0.000 2.349 431 L HA 0.189 4.528 4.340 -0.000 0.000 0.275 431 L C -0.371 176.707 176.870 0.346 0.000 1.115 431 L CA -0.304 54.629 54.840 0.154 0.000 0.820 431 L CB 0.449 42.321 42.059 -0.312 0.000 1.135 431 L HN 0.206 nan 8.230 nan 0.000 0.445 432 N N 3.547 122.550 118.700 0.504 0.000 2.420 432 N HA 0.085 4.825 4.740 -0.000 0.000 0.249 432 N C -0.340 175.371 175.510 0.334 0.000 1.033 432 N CA -0.217 53.027 53.050 0.323 0.000 0.944 432 N CB 1.391 39.983 38.487 0.174 0.000 1.113 432 N HN 0.416 nan 8.380 nan 0.000 0.502 433 K N 3.196 123.680 120.400 0.140 0.000 2.171 433 K HA 0.065 4.385 4.320 -0.000 0.000 0.274 433 K C -0.094 176.411 176.600 -0.159 0.000 1.110 433 K CA -0.232 55.895 56.287 -0.266 0.000 0.952 433 K CB 0.212 32.479 32.500 -0.390 0.000 1.309 433 K HN 0.339 nan 8.250 nan 0.000 0.414 434 K N 1.861 122.189 120.400 -0.119 0.000 2.397 434 K HA -0.127 4.193 4.320 -0.000 0.000 0.265 434 K C 0.810 177.326 176.600 -0.139 0.000 0.982 434 K CA 0.149 56.379 56.287 -0.095 0.000 0.931 434 K CB 0.393 32.855 32.500 -0.064 0.000 0.943 434 K HN 0.438 nan 8.250 nan 0.000 0.501 435 E N 0.915 121.052 120.200 -0.104 0.000 2.515 435 E HA -0.152 4.198 4.350 -0.000 0.000 0.201 435 E C 0.800 177.330 176.600 -0.117 0.000 1.071 435 E CA 0.758 57.095 56.400 -0.105 0.000 0.880 435 E CB -0.051 29.602 29.700 -0.079 0.000 0.828 435 E HN 0.425 nan 8.360 nan 0.000 0.540 436 N N -0.548 118.074 118.700 -0.131 0.000 2.322 436 N HA 0.050 4.789 4.740 -0.000 0.000 0.181 436 N C -0.590 174.806 175.510 -0.189 0.000 1.088 436 N CA 0.243 53.213 53.050 -0.133 0.000 0.885 436 N CB 0.496 38.921 38.487 -0.103 0.000 1.013 436 N HN 0.095 nan 8.380 nan 0.000 0.472 437 Q N -0.902 118.749 119.800 -0.247 0.000 2.351 437 Q HA 0.491 4.830 4.340 -0.000 0.000 0.273 437 Q C -1.096 174.693 176.000 -0.351 0.000 1.077 437 Q CA -0.732 54.859 55.803 -0.354 0.000 0.843 437 Q CB 2.039 30.494 28.738 -0.471 0.000 1.367 437 Q HN -0.024 nan 8.270 nan 0.000 0.449 438 T N 1.395 115.751 114.554 -0.329 0.000 2.772 438 T HA 0.204 4.553 4.350 -0.000 0.000 0.288 438 T C -1.385 173.337 174.700 0.037 0.000 0.994 438 T CA -0.495 61.554 62.100 -0.085 0.000 0.951 438 T CB 0.297 69.232 68.868 0.111 0.000 0.933 438 T HN 0.338 nan 8.240 nan 0.000 0.447 439 Y N 5.063 125.278 120.300 -0.141 0.000 2.454 439 Y HA 0.483 5.033 4.550 -0.000 0.000 0.345 439 Y C -0.642 175.307 175.900 0.082 0.000 0.970 439 Y CA -2.341 55.741 58.100 -0.030 0.000 1.204 439 Y CB -0.162 38.266 38.460 -0.053 0.000 1.122 439 Y HN 0.559 nan 8.280 nan 0.000 0.514 440 I N 6.441 127.250 120.570 0.399 0.000 2.304 440 I HA 0.141 4.311 4.170 -0.000 0.000 0.291 440 I C -0.296 175.807 176.117 -0.023 0.000 1.018 440 I CA -0.730 60.667 61.300 0.162 0.000 1.260 440 I CB 1.169 39.235 38.000 0.111 0.000 1.390 440 I HN 0.425 nan 8.210 nan 0.000 0.475 441 Q N 4.675 124.252 119.800 -0.372 0.000 2.368 441 Q HA 0.192 4.532 4.340 -0.000 0.000 0.256 441 Q C 0.818 176.613 176.000 -0.343 0.000 0.980 441 Q CA -0.367 55.037 55.803 -0.665 0.000 0.887 441 Q CB 1.293 28.917 28.738 -1.857 0.000 1.221 441 Q HN 0.781 nan 8.270 nan 0.000 0.458 442 T N 1.335 115.815 114.554 -0.124 0.000 3.043 442 T HA 0.011 4.360 4.350 -0.000 0.000 0.263 442 T C 0.721 175.574 174.700 0.255 0.000 1.094 442 T CA 0.070 62.218 62.100 0.081 0.000 1.127 442 T CB -0.378 68.560 68.868 0.117 0.000 0.905 442 T HN 0.696 nan 8.240 nan 0.000 0.490 443 W N 2.659 123.852 121.300 -0.177 0.000 2.949 443 W HA -0.353 4.307 4.660 -0.000 0.000 0.181 443 W C -0.179 176.311 176.519 -0.049 0.000 0.636 443 W CA 1.112 58.408 57.345 -0.083 0.000 0.489 443 W CB -0.969 28.506 29.460 0.024 0.000 2.527 443 W HN 0.545 nan 8.180 nan 0.000 0.398 444 N N 0.882 119.266 118.700 -0.526 0.000 2.118 444 N HA 0.501 5.241 4.740 -0.000 0.000 0.226 444 N C 0.026 175.349 175.510 -0.312 0.000 1.305 444 N CA 0.641 53.398 53.050 -0.489 0.000 0.890 444 N CB 1.269 39.498 38.487 -0.430 0.000 1.118 444 N HN 0.872 nan 8.380 nan 0.000 0.511 445 G N -0.919 107.939 108.800 0.096 0.000 2.347 445 G HA2 0.219 4.179 3.960 -0.000 0.000 0.303 445 G HA3 0.219 4.179 3.960 -0.000 0.000 0.303 445 G C -1.358 173.936 174.900 0.656 0.000 1.481 445 G CA -0.859 44.460 45.100 0.366 0.000 0.914 445 G HN -0.013 nan 8.290 nan 0.000 0.638 446 T N 3.096 117.948 114.554 0.497 0.000 2.871 446 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 446 T C -2.120 172.699 174.700 0.200 0.000 0.998 446 T CA 0.248 62.435 62.100 0.146 0.000 1.162 446 T CB 0.866 69.436 68.868 -0.497 0.000 0.947 446 T HN 0.401 nan 8.240 nan 0.000 0.536 447 P HA 0.351 nan 4.420 nan 0.000 0.281 447 P C 0.241 177.802 177.300 0.435 0.000 1.249 447 P CA -0.664 62.678 63.100 0.404 0.000 0.810 447 P CB 0.985 32.964 31.700 0.465 0.000 1.008 448 L N 1.090 122.513 121.223 0.333 0.000 2.694 448 L HA 0.390 4.730 4.340 -0.000 0.000 0.228 448 L C 0.168 176.891 176.870 -0.244 0.000 1.048 448 L CA 1.137 56.058 54.840 0.136 0.000 0.887 448 L CB 0.028 42.110 42.059 0.038 0.000 1.265 448 L HN 0.098 nan 8.230 nan 0.000 0.492 449 K N 1.203 121.507 120.400 -0.161 0.000 2.098 449 K HA 0.431 4.751 4.320 -0.000 0.000 0.258 449 K C -0.580 175.892 176.600 -0.214 0.000 0.973 449 K CA -0.655 55.527 56.287 -0.175 0.000 0.898 449 K CB 0.873 33.374 32.500 0.003 0.000 1.057 449 K HN 0.086 nan 8.250 nan 0.000 0.447 450 R N 1.967 122.259 120.500 -0.347 0.000 2.438 450 R HA 0.269 4.609 4.340 -0.000 0.000 0.287 450 R C -0.511 175.800 176.300 0.018 0.000 1.077 450 R CA -0.600 55.306 56.100 -0.325 0.000 1.034 450 R CB -0.412 29.708 30.300 -0.301 0.000 0.993 450 R HN 0.244 nan 8.270 nan 0.000 0.459 451 L N 0.184 121.463 121.223 0.093 0.000 2.279 451 L HA 0.789 5.129 4.340 -0.000 0.000 0.262 451 L C 1.009 177.819 176.870 -0.100 0.000 1.019 451 L CA -0.800 54.087 54.840 0.079 0.000 0.823 451 L CB 0.460 42.614 42.059 0.158 0.000 1.358 451 L HN 0.850 nan 8.230 nan 0.000 0.432 452 A N 0.646 123.407 122.820 -0.098 0.000 5.138 452 A HA -0.438 3.882 4.320 -0.000 0.000 0.356 452 A C 1.852 179.344 177.584 -0.152 0.000 1.635 452 A CA 2.480 54.284 52.037 -0.388 0.000 0.691 452 A CB -2.095 16.276 19.000 -1.049 0.000 1.508 452 A HN 1.036 nan 8.150 nan 0.000 0.410 453 N N 0.043 118.461 118.700 -0.471 0.000 2.171 453 N HA -0.063 4.677 4.740 -0.000 0.000 0.184 453 N C 1.075 176.454 175.510 -0.219 0.000 1.021 453 N CA 1.930 54.696 53.050 -0.473 0.000 0.854 453 N CB -0.491 37.275 38.487 -1.202 0.000 0.994 453 N HN 0.599 nan 8.380 nan 0.000 0.426 454 D N -0.100 120.176 120.400 -0.207 0.000 2.312 454 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 454 D C 0.360 176.647 176.300 -0.022 0.000 0.964 454 D CA 0.278 54.231 54.000 -0.078 0.000 0.877 454 D CB -0.166 40.649 40.800 0.024 0.000 0.924 454 D HN 0.365 nan 8.370 nan 0.000 0.515 455 M N 0.669 120.269 119.600 0.001 0.000 2.260 455 M HA -0.051 4.429 4.480 -0.000 0.000 0.348 455 M C 1.432 177.752 176.300 0.033 0.000 1.342 455 M CA 0.265 55.585 55.300 0.034 0.000 1.040 455 M CB 1.075 33.729 32.600 0.090 0.000 1.810 455 M HN -0.275 nan 8.290 nan 0.000 0.453 456 K N 2.864 123.273 120.400 0.014 0.000 2.044 456 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 456 K C -0.240 176.372 176.600 0.019 0.000 1.045 456 K CA 0.812 57.107 56.287 0.013 0.000 0.951 456 K CB 0.485 32.983 32.500 -0.003 0.000 0.738 456 K HN 0.518 nan 8.250 nan 0.000 0.443 457 V N 0.505 120.423 119.914 0.007 0.000 2.808 457 V HA 0.484 4.604 4.120 -0.000 0.000 0.308 457 V C -1.822 174.262 176.094 -0.017 0.000 1.099 457 V CA -0.828 61.473 62.300 0.002 0.000 0.920 457 V CB 2.228 34.048 31.823 -0.006 0.000 1.014 457 V HN -0.161 nan 8.190 nan 0.000 0.425 458 V N 7.201 127.098 119.914 -0.028 0.000 2.462 458 V HA 0.421 4.541 4.120 -0.000 0.000 0.288 458 V C 0.335 176.396 176.094 -0.054 0.000 1.020 458 V CA -0.621 61.635 62.300 -0.074 0.000 0.857 458 V CB 1.671 33.383 31.823 -0.186 0.000 1.013 458 V HN 0.944 nan 8.190 nan 0.000 0.431 459 R N 3.740 124.216 120.500 -0.039 0.000 2.752 459 R HA 0.336 4.676 4.340 -0.000 0.000 0.279 459 R C -0.032 176.258 176.300 -0.017 0.000 1.212 459 R CA -0.554 55.534 56.100 -0.020 0.000 1.169 459 R CB 0.067 30.358 30.300 -0.014 0.000 1.286 459 R HN 0.424 nan 8.270 nan 0.000 0.564 460 M N 2.659 122.238 119.600 -0.035 0.000 2.427 460 M HA 0.161 4.640 4.480 -0.000 0.000 0.345 460 M C -2.115 174.192 176.300 0.012 0.000 1.653 460 M CA -2.972 52.317 55.300 -0.017 0.000 1.138 460 M CB -0.200 32.374 32.600 -0.043 0.000 1.995 460 M HN 0.039 nan 8.290 nan 0.000 0.459 461 P HA 0.209 nan 4.420 nan 0.000 0.267 461 P C 1.000 178.324 177.300 0.038 0.000 1.201 461 P CA 0.783 63.898 63.100 0.026 0.000 0.775 461 P CB 0.544 32.257 31.700 0.022 0.000 0.854 462 G N -0.070 108.755 108.800 0.042 0.000 2.241 462 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 462 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 462 G C 0.308 175.249 174.900 0.068 0.000 0.998 462 G CA 0.410 45.541 45.100 0.052 0.000 0.621 462 G HN 0.860 nan 8.290 nan 0.000 0.519 463 T N -0.396 114.203 114.554 0.075 0.000 2.932 463 T HA 0.567 4.917 4.350 -0.000 0.000 0.318 463 T C -0.451 174.304 174.700 0.092 0.000 1.265 463 T CA 0.735 62.897 62.100 0.102 0.000 1.036 463 T CB 1.849 70.816 68.868 0.165 0.000 1.209 463 T HN 0.692 nan 8.240 nan 0.000 0.484 464 T N 1.702 116.317 114.554 0.101 0.000 2.922 464 T HA 0.367 4.716 4.350 -0.000 0.000 0.285 464 T C 1.707 176.488 174.700 0.134 0.000 1.005 464 T CA 0.128 62.282 62.100 0.090 0.000 1.061 464 T CB 0.864 69.776 68.868 0.073 0.000 1.007 464 T HN 0.631 nan 8.240 nan 0.000 0.502 465 T N 4.868 119.489 114.554 0.111 0.000 2.592 465 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 465 T C -1.027 173.803 174.700 0.217 0.000 1.060 465 T CA 2.122 64.315 62.100 0.156 0.000 1.167 465 T CB -1.093 67.838 68.868 0.106 0.000 0.863 465 T HN 0.591 nan 8.240 nan 0.000 0.431 466 P HA -0.038 nan 4.420 nan 0.000 0.217 466 P C 1.402 178.788 177.300 0.142 0.000 1.150 466 P CA 1.128 64.314 63.100 0.143 0.000 0.832 466 P CB 0.004 31.761 31.700 0.095 0.000 0.787 467 K N -0.676 119.807 120.400 0.138 0.000 2.009 467 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 467 K C 2.144 178.841 176.600 0.162 0.000 1.049 467 K CA 1.527 57.887 56.287 0.121 0.000 0.929 467 K CB -1.589 30.979 32.500 0.114 0.000 0.714 467 K HN -0.004 nan 8.250 nan 0.000 0.440 468 Y N 1.488 121.854 120.300 0.111 0.000 2.102 468 Y HA -0.335 4.214 4.550 -0.000 0.000 0.280 468 Y C 1.554 177.594 175.900 0.232 0.000 1.178 468 Y CA 2.343 60.542 58.100 0.165 0.000 1.146 468 Y CB -0.005 38.565 38.460 0.184 0.000 0.968 468 Y HN 0.082 nan 8.280 nan 0.000 0.504 469 K N -0.371 120.172 120.400 0.238 0.000 2.031 469 K HA -0.165 4.155 4.320 -0.000 0.000 0.205 469 K C 2.287 178.879 176.600 -0.013 0.000 1.049 469 K CA 1.238 57.658 56.287 0.222 0.000 0.939 469 K CB -0.328 32.398 32.500 0.376 0.000 0.717 469 K HN 0.263 nan 8.250 nan 0.000 0.438 470 R N 1.497 121.980 120.500 -0.028 0.000 2.119 470 R HA -0.173 4.167 4.340 -0.000 0.000 0.246 470 R C 1.749 177.943 176.300 -0.177 0.000 1.146 470 R CA 1.853 57.872 56.100 -0.134 0.000 0.962 470 R CB -0.105 30.157 30.300 -0.063 0.000 0.863 470 R HN 0.134 nan 8.270 nan 0.000 0.442 471 N N -0.589 118.043 118.700 -0.113 0.000 2.354 471 N HA -0.107 4.633 4.740 -0.000 0.000 0.179 471 N C 1.275 176.668 175.510 -0.194 0.000 1.021 471 N CA 0.789 53.757 53.050 -0.136 0.000 0.887 471 N CB -0.210 38.225 38.487 -0.087 0.000 0.974 471 N HN 0.163 nan 8.380 nan 0.000 0.437 472 F N 1.976 121.733 119.950 -0.322 0.000 2.128 472 F HA -0.022 4.504 4.527 -0.000 0.000 0.295 472 F C 2.234 177.795 175.800 -0.399 0.000 1.100 472 F CA 0.879 58.707 58.000 -0.287 0.000 1.260 472 F CB -0.480 38.432 39.000 -0.147 0.000 1.009 472 F HN 0.011 nan 8.300 nan 0.000 0.476 473 N N 0.707 119.160 118.700 -0.412 0.000 2.149 473 N HA -0.190 4.549 4.740 -0.000 0.000 0.188 473 N C 1.968 177.172 175.510 -0.511 0.000 1.019 473 N CA 1.402 53.931 53.050 -0.868 0.000 0.857 473 N CB -0.205 37.338 38.487 -1.574 0.000 0.997 473 N HN 0.232 nan 8.380 nan 0.000 0.426 474 R N 0.123 120.401 120.500 -0.370 0.000 2.096 474 R HA -0.173 4.167 4.340 -0.000 0.000 0.240 474 R C 2.052 178.189 176.300 -0.272 0.000 1.139 474 R CA 1.785 57.725 56.100 -0.267 0.000 0.952 474 R CB -0.348 29.842 30.300 -0.183 0.000 0.854 474 R HN 0.324 nan 8.270 nan 0.000 0.436 475 E N 0.312 120.336 120.200 -0.294 0.000 2.077 475 E HA -0.156 4.193 4.350 -0.000 0.000 0.193 475 E C 1.798 177.946 176.600 -0.753 0.000 0.989 475 E CA 2.188 58.389 56.400 -0.331 0.000 0.800 475 E CB -0.199 29.330 29.700 -0.284 0.000 0.746 475 E HN 0.418 nan 8.360 nan 0.000 0.452 476 T N -1.772 112.224 114.554 -0.931 0.000 2.904 476 T HA -0.130 4.220 4.350 -0.000 0.000 0.267 476 T C 2.006 176.248 174.700 -0.762 0.000 1.059 476 T CA 1.289 62.514 62.100 -1.458 0.000 1.137 476 T CB -0.795 67.527 68.868 -0.910 0.000 0.879 476 T HN 0.211 nan 8.240 nan 0.000 0.467 477 S N 1.528 116.954 115.700 -0.457 0.000 2.507 477 S HA -0.010 4.460 4.470 -0.000 0.000 0.235 477 S C 1.988 176.465 174.600 -0.205 0.000 0.988 477 S CA 0.062 58.102 58.200 -0.268 0.000 0.944 477 S CB -0.550 62.515 63.200 -0.226 0.000 0.762 477 S HN 0.600 nan 8.310 nan 0.000 0.526 478 R N -0.646 119.712 120.500 -0.237 0.000 2.276 478 R HA 0.133 4.473 4.340 -0.000 0.000 0.196 478 R C -0.443 175.890 176.300 0.055 0.000 0.961 478 R CA -0.048 56.024 56.100 -0.046 0.000 1.024 478 R CB 0.054 30.417 30.300 0.105 0.000 0.940 478 R HN 0.437 nan 8.270 nan 0.000 0.480 479 W N 2.063 123.200 121.300 -0.271 0.000 2.345 479 W HA 0.131 4.791 4.660 -0.000 0.000 0.308 479 W C 0.625 176.979 176.519 -0.275 0.000 1.273 479 W CA -1.315 55.785 57.345 -0.408 0.000 1.243 479 W CB 0.250 29.442 29.460 -0.445 0.000 1.260 479 W HN 0.011 nan 8.180 nan 0.000 0.509 480 D N 1.496 121.867 120.400 -0.048 0.000 2.271 480 D HA -0.071 4.569 4.640 -0.000 0.000 0.206 480 D C -0.331 175.688 176.300 -0.469 0.000 0.967 480 D CA 1.333 55.177 54.000 -0.261 0.000 0.867 480 D CB 0.426 41.074 40.800 -0.252 0.000 0.960 480 D HN 0.227 nan 8.370 nan 0.000 0.509 481 Y N -0.101 120.192 120.300 -0.011 0.000 2.401 481 Y HA 0.357 4.907 4.550 -0.000 0.000 0.330 481 Y C -0.891 174.951 175.900 -0.096 0.000 1.071 481 Y CA -1.053 57.036 58.100 -0.017 0.000 1.049 481 Y CB 1.889 40.353 38.460 0.006 0.000 1.239 481 Y HN -0.274 nan 8.280 nan 0.000 0.437 482 L N 5.052 126.339 121.223 0.107 0.000 2.316 482 L HA 0.612 4.951 4.340 -0.000 0.000 0.280 482 L C -0.822 176.090 176.870 0.070 0.000 1.006 482 L CA -0.549 54.281 54.840 -0.017 0.000 0.836 482 L CB 0.443 42.512 42.059 0.018 0.000 1.221 482 L HN 0.576 nan 8.230 nan 0.000 0.418 483 I N 3.159 123.764 120.570 0.058 0.000 2.692 483 I HA 0.170 4.340 4.170 -0.000 0.000 0.284 483 I C 0.527 176.735 176.117 0.151 0.000 1.159 483 I CA 0.306 61.651 61.300 0.076 0.000 1.423 483 I CB 1.134 39.186 38.000 0.088 0.000 1.380 483 I HN 0.695 nan 8.210 nan 0.000 0.580 484 S N 6.260 121.974 115.700 0.023 0.000 2.548 484 S HA 0.585 5.054 4.470 -0.000 0.000 0.286 484 S C -2.247 172.201 174.600 -0.254 0.000 1.098 484 S CA -1.357 56.851 58.200 0.014 0.000 0.930 484 S CB 1.968 65.197 63.200 0.048 0.000 1.070 484 S HN 0.363 nan 8.310 nan 0.000 0.480 485 P HA 0.295 nan 4.420 nan 0.000 0.275 485 P C -1.055 176.131 177.300 -0.190 0.000 1.310 485 P CA 0.075 62.968 63.100 -0.345 0.000 0.904 485 P CB -0.247 31.235 31.700 -0.364 0.000 1.381 486 N N -2.837 115.761 118.700 -0.170 0.000 4.046 486 N HA 0.132 4.872 4.740 -0.000 0.000 0.217 486 N C 0.247 175.666 175.510 -0.151 0.000 1.317 486 N CA -0.827 52.135 53.050 -0.148 0.000 0.871 486 N CB 0.168 38.584 38.487 -0.120 0.000 1.461 486 N HN -0.433 nan 8.380 nan 0.000 0.489 487 R N -0.270 120.142 120.500 -0.146 0.000 2.120 487 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 487 R C 1.533 177.733 176.300 -0.166 0.000 1.123 487 R CA 1.461 57.473 56.100 -0.147 0.000 0.975 487 R CB -1.014 29.206 30.300 -0.133 0.000 0.866 487 R HN 0.678 nan 8.270 nan 0.000 0.446 488 Y N 0.328 120.458 120.300 -0.282 0.000 2.081 488 Y HA -0.273 4.277 4.550 -0.000 0.000 0.280 488 Y C 2.159 177.838 175.900 -0.370 0.000 1.163 488 Y CA 2.495 60.428 58.100 -0.278 0.000 1.135 488 Y CB -0.613 37.724 38.460 -0.205 0.000 0.970 488 Y HN 0.111 nan 8.280 nan 0.000 0.498 489 S N -0.596 114.892 115.700 -0.355 0.000 2.382 489 S HA -0.186 4.283 4.470 -0.000 0.000 0.228 489 S C 1.891 175.941 174.600 -0.918 0.000 1.027 489 S CA 1.616 59.323 58.200 -0.821 0.000 0.991 489 S CB -0.614 62.114 63.200 -0.787 0.000 0.823 489 S HN 0.616 nan 8.310 nan 0.000 0.469 490 T N 1.625 115.891 114.554 -0.479 0.000 2.708 490 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 490 T C 1.815 176.369 174.700 -0.244 0.000 1.037 490 T CA 1.474 63.425 62.100 -0.248 0.000 1.146 490 T CB -0.362 68.426 68.868 -0.133 0.000 0.865 490 T HN 0.301 nan 8.240 nan 0.000 0.435 491 E N 0.461 120.481 120.200 -0.299 0.000 2.153 491 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 491 E C 1.954 178.334 176.600 -0.367 0.000 0.988 491 E CA 0.715 56.945 56.400 -0.282 0.000 0.811 491 E CB -0.298 29.236 29.700 -0.277 0.000 0.746 491 E HN 0.516 nan 8.360 nan 0.000 0.466 492 I N -0.491 119.745 120.570 -0.557 0.000 2.130 492 I HA -0.221 3.949 4.170 -0.000 0.000 0.234 492 I C 1.662 177.537 176.117 -0.405 0.000 1.067 492 I CA 0.602 61.505 61.300 -0.663 0.000 1.339 492 I CB -0.432 36.954 38.000 -1.023 0.000 1.073 492 I HN 0.078 nan 8.210 nan 0.000 0.405 493 F N 1.479 121.178 119.950 -0.419 0.000 2.048 493 F HA -0.355 4.172 4.527 -0.000 0.000 0.296 493 F C 2.736 178.422 175.800 -0.190 0.000 1.109 493 F CA 2.066 59.889 58.000 -0.295 0.000 1.214 493 F CB -1.544 37.453 39.000 -0.005 0.000 0.963 493 F HN 0.114 nan 8.300 nan 0.000 0.491 494 R N 0.210 120.745 120.500 0.057 0.000 2.134 494 R HA -0.252 4.088 4.340 -0.000 0.000 0.248 494 R C 2.500 178.742 176.300 -0.097 0.000 1.143 494 R CA 2.357 58.454 56.100 -0.005 0.000 0.957 494 R CB -0.690 29.582 30.300 -0.046 0.000 0.867 494 R HN 0.334 nan 8.270 nan 0.000 0.441 495 S N -0.824 114.752 115.700 -0.206 0.000 2.315 495 S HA 0.036 4.505 4.470 -0.000 0.000 0.211 495 S C 2.081 176.374 174.600 -0.513 0.000 1.029 495 S CA 0.868 58.882 58.200 -0.309 0.000 0.956 495 S CB -0.540 62.484 63.200 -0.294 0.000 0.918 495 S HN 0.548 nan 8.310 nan 0.000 0.470 496 A N 0.587 123.089 122.820 -0.530 0.000 1.940 496 A HA -0.083 4.237 4.320 -0.000 0.000 0.221 496 A C 1.928 178.987 177.584 -0.875 0.000 1.190 496 A CA 1.920 53.530 52.037 -0.713 0.000 0.647 496 A CB -1.171 17.429 19.000 -0.667 0.000 0.821 496 A HN 0.721 nan 8.150 nan 0.000 0.457 497 F N -3.244 116.445 119.950 -0.435 0.000 2.727 497 F HA 0.117 4.644 4.527 -0.000 0.000 0.302 497 F C -0.071 175.823 175.800 0.156 0.000 1.097 497 F CA -0.425 57.449 58.000 -0.210 0.000 1.330 497 F CB 0.217 39.114 39.000 -0.172 0.000 1.084 497 F HN 0.347 nan 8.300 nan 0.000 0.578 498 W N 0.748 122.045 121.300 -0.005 0.000 5.432 498 W HA -0.205 4.455 4.660 -0.000 0.000 0.413 498 W C -0.593 175.912 176.519 -0.024 0.000 1.618 498 W CA -0.265 57.058 57.345 -0.036 0.000 0.942 498 W CB -1.934 27.485 29.460 -0.068 0.000 2.830 498 W HN -0.116 nan 8.180 nan 0.000 1.362 499 M N 0.534 120.228 119.600 0.157 0.000 2.423 499 M HA 0.266 4.746 4.480 -0.000 0.000 0.335 499 M C 0.441 176.787 176.300 0.078 0.000 1.177 499 M CA -0.267 55.111 55.300 0.129 0.000 1.038 499 M CB 0.845 33.548 32.600 0.172 0.000 1.641 499 M HN -0.087 nan 8.290 nan 0.000 0.455 500 D N 1.937 122.371 120.400 0.057 0.000 2.317 500 D HA 0.113 4.753 4.640 -0.000 0.000 0.234 500 D C 0.836 177.157 176.300 0.035 0.000 1.112 500 D CA -0.163 53.856 54.000 0.032 0.000 0.840 500 D CB 1.020 41.826 40.800 0.011 0.000 1.078 500 D HN 0.646 nan 8.370 nan 0.000 0.486 501 E N 2.207 122.424 120.200 0.029 0.000 2.187 501 E HA -0.270 4.080 4.350 -0.000 0.000 0.199 501 E C 0.868 177.490 176.600 0.038 0.000 1.004 501 E CA 1.261 57.681 56.400 0.032 0.000 0.813 501 E CB 0.268 29.975 29.700 0.012 0.000 0.736 501 E HN 0.453 nan 8.360 nan 0.000 0.468 502 E N -0.149 120.067 120.200 0.027 0.000 2.147 502 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 502 E C 2.095 178.723 176.600 0.046 0.000 1.005 502 E CA 1.157 57.574 56.400 0.029 0.000 0.810 502 E CB -0.149 29.556 29.700 0.008 0.000 0.736 502 E HN 0.342 nan 8.360 nan 0.000 0.460 503 R N 0.168 120.688 120.500 0.034 0.000 2.246 503 R HA 0.152 4.491 4.340 -0.000 0.000 0.199 503 R C 0.999 177.375 176.300 0.126 0.000 0.984 503 R CA 0.072 56.188 56.100 0.027 0.000 1.015 503 R CB 0.126 30.410 30.300 -0.028 0.000 0.930 503 R HN 0.129 nan 8.270 nan 0.000 0.475 504 I N 2.142 122.782 120.570 0.118 0.000 2.634 504 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 504 I C 0.169 176.352 176.117 0.109 0.000 1.124 504 I CA 0.153 61.533 61.300 0.133 0.000 1.417 504 I CB 0.759 38.838 38.000 0.131 0.000 1.396 504 I HN -0.049 nan 8.210 nan 0.000 0.571 505 L N 6.652 127.923 121.223 0.080 0.000 2.433 505 L HA 0.310 4.650 4.340 -0.000 0.000 0.256 505 L C -0.203 176.606 176.870 -0.101 0.000 1.063 505 L CA -0.441 54.388 54.840 -0.018 0.000 0.922 505 L CB 0.505 42.541 42.059 -0.038 0.000 1.238 505 L HN 0.582 nan 8.230 nan 0.000 0.466 506 E N 4.286 124.424 120.200 -0.103 0.000 2.168 506 E HA 0.012 4.361 4.350 -0.000 0.000 0.254 506 E C 0.786 177.253 176.600 -0.222 0.000 1.228 506 E CA 0.298 56.611 56.400 -0.145 0.000 0.956 506 E CB 0.437 30.066 29.700 -0.119 0.000 1.031 506 E HN 0.651 nan 8.360 nan 0.000 0.441 507 I N -0.866 119.551 120.570 -0.254 0.000 4.541 507 I HA 0.333 4.503 4.170 -0.000 0.000 0.337 507 I C 0.720 176.721 176.117 -0.193 0.000 1.338 507 I CA -0.395 60.728 61.300 -0.294 0.000 1.244 507 I CB 0.593 38.306 38.000 -0.478 0.000 1.417 507 I HN 0.482 nan 8.210 nan 0.000 0.501 508 G N 1.582 110.254 108.800 -0.213 0.000 2.795 508 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.664 508 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.664 508 G C -1.178 173.628 174.900 -0.157 0.000 1.381 508 G CA -0.616 44.362 45.100 -0.203 0.000 0.853 508 G HN 0.211 nan 8.290 nan 0.000 0.545 509 Y N 0.854 121.182 120.300 0.045 0.000 2.313 509 Y HA 0.446 4.995 4.550 -0.000 0.000 0.332 509 Y C -0.869 175.046 175.900 0.025 0.000 1.071 509 Y CA -1.645 56.488 58.100 0.055 0.000 1.169 509 Y CB 1.510 40.020 38.460 0.084 0.000 1.192 509 Y HN 0.259 nan 8.280 nan 0.000 0.487 510 P HA -0.171 nan 4.420 nan 0.000 0.221 510 P C 1.042 178.322 177.300 -0.033 0.000 1.145 510 P CA 1.576 64.751 63.100 0.126 0.000 0.795 510 P CB 0.194 32.005 31.700 0.185 0.000 0.775 511 R N -1.112 119.330 120.500 -0.098 0.000 2.189 511 R HA 0.051 4.390 4.340 -0.000 0.000 0.218 511 R C 1.163 177.294 176.300 -0.282 0.000 1.074 511 R CA 1.075 56.906 56.100 -0.449 0.000 0.991 511 R CB -0.970 29.192 30.300 -0.230 0.000 0.883 511 R HN 0.112 nan 8.270 nan 0.000 0.457 512 N N 0.924 119.617 118.700 -0.011 0.000 2.412 512 N HA -0.041 4.699 4.740 -0.000 0.000 0.184 512 N C 0.324 175.884 175.510 0.083 0.000 1.101 512 N CA 0.504 53.606 53.050 0.088 0.000 0.881 512 N CB 0.039 38.632 38.487 0.177 0.000 0.969 512 N HN 0.204 nan 8.380 nan 0.000 0.459 513 D N 0.655 121.089 120.400 0.056 0.000 2.177 513 D HA -0.171 4.469 4.640 -0.000 0.000 0.189 513 D C 2.069 178.452 176.300 0.138 0.000 1.002 513 D CA 1.549 55.614 54.000 0.108 0.000 0.845 513 D CB -0.574 40.318 40.800 0.153 0.000 0.960 513 D HN 0.212 nan 8.370 nan 0.000 0.447 514 V N -0.641 119.378 119.914 0.175 0.000 2.794 514 V HA -0.168 3.952 4.120 -0.000 0.000 0.260 514 V C 2.046 178.263 176.094 0.206 0.000 1.103 514 V CA 1.208 63.641 62.300 0.221 0.000 1.125 514 V CB -0.983 31.041 31.823 0.335 0.000 0.702 514 V HN 0.205 nan 8.190 nan 0.000 0.494 515 L N -0.744 120.586 121.223 0.180 0.000 2.675 515 L HA 0.081 4.421 4.340 -0.000 0.000 0.238 515 L C 1.677 178.630 176.870 0.139 0.000 1.155 515 L CA 0.328 55.272 54.840 0.173 0.000 0.881 515 L CB 0.102 42.266 42.059 0.175 0.000 1.008 515 L HN 0.339 nan 8.230 nan 0.000 0.443 516 V N -2.085 117.908 119.914 0.132 0.000 3.415 516 V HA 0.009 4.128 4.120 -0.000 0.000 0.204 516 V C 1.606 177.761 176.094 0.102 0.000 1.365 516 V CA 0.129 62.496 62.300 0.112 0.000 1.310 516 V CB 0.008 31.894 31.823 0.106 0.000 1.231 516 V HN 0.256 nan 8.190 nan 0.000 0.538 517 N N 1.413 120.174 118.700 0.103 0.000 2.289 517 N HA -0.087 4.652 4.740 -0.000 0.000 0.184 517 N C 1.323 176.882 175.510 0.081 0.000 1.016 517 N CA 1.035 54.136 53.050 0.086 0.000 0.872 517 N CB -0.076 38.462 38.487 0.085 0.000 0.973 517 N HN 0.432 nan 8.380 nan 0.000 0.433 518 R N -0.360 120.208 120.500 0.113 0.000 2.572 518 R HA 0.354 4.694 4.340 -0.000 0.000 0.370 518 R C 1.037 177.451 176.300 0.190 0.000 1.005 518 R CA -0.014 56.170 56.100 0.139 0.000 1.146 518 R CB 0.291 30.670 30.300 0.132 0.000 1.390 518 R HN 0.046 nan 8.270 nan 0.000 0.553 519 A N 1.393 124.301 122.820 0.146 0.000 2.131 519 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 519 A C 1.316 178.970 177.584 0.115 0.000 1.158 519 A CA 1.425 53.540 52.037 0.129 0.000 0.665 519 A CB -0.144 18.911 19.000 0.091 0.000 0.795 519 A HN 0.167 nan 8.150 nan 0.000 0.460 520 N N -0.849 117.920 118.700 0.114 0.000 2.166 520 N HA 0.037 4.777 4.740 -0.000 0.000 0.213 520 N C -0.413 175.162 175.510 0.108 0.000 1.222 520 N CA -0.076 53.031 53.050 0.094 0.000 0.900 520 N CB 0.183 38.712 38.487 0.069 0.000 1.055 520 N HN 0.256 nan 8.380 nan 0.000 0.515 521 D N 2.111 122.600 120.400 0.149 0.000 2.540 521 D HA -0.014 4.626 4.640 -0.000 0.000 0.237 521 D C 1.090 177.499 176.300 0.181 0.000 1.181 521 D CA 0.178 54.274 54.000 0.160 0.000 1.119 521 D CB 0.344 41.249 40.800 0.176 0.000 1.119 521 D HN 0.027 nan 8.370 nan 0.000 0.498 522 Q N 1.314 121.184 119.800 0.118 0.000 2.248 522 Q HA -0.201 4.139 4.340 -0.000 0.000 0.208 522 Q C 1.489 177.548 176.000 0.098 0.000 0.984 522 Q CA 0.829 56.689 55.803 0.094 0.000 0.875 522 Q CB 0.114 28.891 28.738 0.066 0.000 0.910 522 Q HN 0.674 nan 8.270 nan 0.000 0.433 523 E N -0.707 119.561 120.200 0.114 0.000 2.274 523 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 523 E C 1.343 178.039 176.600 0.161 0.000 0.996 523 E CA 0.477 56.943 56.400 0.111 0.000 0.840 523 E CB 0.118 29.875 29.700 0.095 0.000 0.772 523 E HN 0.330 nan 8.360 nan 0.000 0.491 524 Y N 0.405 120.730 120.300 0.043 0.000 2.389 524 Y HA 0.097 4.647 4.550 -0.000 0.000 0.292 524 Y C 1.805 177.740 175.900 0.058 0.000 1.117 524 Y CA 0.540 58.670 58.100 0.049 0.000 1.195 524 Y CB -0.152 38.340 38.460 0.055 0.000 1.076 524 Y HN -0.060 nan 8.280 nan 0.000 0.548 525 L N 0.114 121.337 121.223 0.001 0.000 2.012 525 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 525 L C 2.006 178.833 176.870 -0.071 0.000 1.073 525 L CA 1.752 56.540 54.840 -0.087 0.000 0.748 525 L CB -0.582 41.489 42.059 0.018 0.000 0.891 525 L HN 0.148 nan 8.230 nan 0.000 0.431 526 D N -0.034 120.363 120.400 -0.006 0.000 2.149 526 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 526 D C 2.096 178.397 176.300 0.003 0.000 0.990 526 D CA 1.128 55.133 54.000 0.007 0.000 0.839 526 D CB -0.129 40.689 40.800 0.030 0.000 0.948 526 D HN 0.426 nan 8.370 nan 0.000 0.460 527 E N -0.016 120.181 120.200 -0.004 0.000 2.153 527 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 527 E C 2.249 178.848 176.600 -0.000 0.000 0.988 527 E CA 0.367 56.775 56.400 0.013 0.000 0.811 527 E CB 0.055 29.780 29.700 0.043 0.000 0.746 527 E HN 0.342 nan 8.360 nan 0.000 0.466 528 I N 0.755 121.271 120.570 -0.090 0.000 2.162 528 I HA -0.234 3.935 4.170 -0.000 0.000 0.238 528 I C 2.458 178.591 176.117 0.027 0.000 1.076 528 I CA 0.967 62.238 61.300 -0.048 0.000 1.353 528 I CB -0.178 37.724 38.000 -0.164 0.000 1.063 528 I HN -0.048 nan 8.210 nan 0.000 0.408 529 R N 0.191 120.683 120.500 -0.013 0.000 2.133 529 R HA -0.201 4.139 4.340 -0.000 0.000 0.247 529 R C 2.074 178.392 176.300 0.029 0.000 1.151 529 R CA 2.062 58.163 56.100 0.002 0.000 0.971 529 R CB -0.758 29.541 30.300 -0.002 0.000 0.866 529 R HN 0.531 nan 8.270 nan 0.000 0.447 530 T N -3.655 110.929 114.554 0.049 0.000 3.086 530 T HA -0.004 4.346 4.350 -0.000 0.000 0.250 530 T C 1.312 176.060 174.700 0.080 0.000 1.074 530 T CA 0.266 62.396 62.100 0.050 0.000 0.988 530 T CB 0.067 68.960 68.868 0.041 0.000 0.988 530 T HN 0.307 nan 8.240 nan 0.000 0.530 531 H N 0.185 119.269 119.070 0.023 0.000 2.548 531 H HA 0.428 4.984 4.556 -0.000 0.000 0.268 531 H C 1.402 176.764 175.328 0.056 0.000 0.975 531 H CA 0.559 56.634 56.048 0.045 0.000 1.195 531 H CB -0.074 29.733 29.762 0.075 0.000 1.397 531 H HN 0.336 nan 8.280 nan 0.000 0.572 532 L N -0.305 120.948 121.223 0.050 0.000 2.766 532 L HA 0.126 4.466 4.340 -0.000 0.000 0.242 532 L C 0.127 176.986 176.870 -0.019 0.000 1.136 532 L CA -0.034 54.811 54.840 0.008 0.000 0.933 532 L CB 0.258 42.328 42.059 0.019 0.000 1.241 532 L HN 0.244 nan 8.230 nan 0.000 0.522 533 N N 0.722 119.411 118.700 -0.019 0.000 2.708 533 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 533 N C -0.076 175.433 175.510 -0.002 0.000 1.097 533 N CA 0.823 53.865 53.050 -0.013 0.000 0.710 533 N CB -1.606 36.867 38.487 -0.023 0.000 1.032 533 N HN 0.315 nan 8.380 nan 0.000 0.551 534 L N 0.825 122.049 121.223 0.002 0.000 2.453 534 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 534 L C -1.078 175.800 176.870 0.015 0.000 1.182 534 L CA -1.144 53.699 54.840 0.006 0.000 0.858 534 L CB -0.096 41.964 42.059 0.001 0.000 1.120 534 L HN -0.127 nan 8.230 nan 0.000 0.474 535 P HA -0.048 nan 4.420 nan 0.000 0.271 535 P C 0.185 177.496 177.300 0.019 0.000 1.212 535 P CA 0.134 63.250 63.100 0.027 0.000 0.788 535 P CB 0.528 32.254 31.700 0.043 0.000 0.865 536 S N -0.082 115.627 115.700 0.015 0.000 2.427 536 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 536 S C 0.863 175.466 174.600 0.005 0.000 1.047 536 S CA 0.835 59.041 58.200 0.010 0.000 0.953 536 S CB -0.360 62.845 63.200 0.009 0.000 0.824 536 S HN 0.664 nan 8.310 nan 0.000 0.502 537 D N 1.192 121.592 120.400 0.000 0.000 2.395 537 D HA 0.206 4.845 4.640 -0.000 0.000 0.226 537 D C -0.123 176.160 176.300 -0.028 0.000 1.146 537 D CA -0.066 53.926 54.000 -0.013 0.000 0.830 537 D CB -0.166 40.625 40.800 -0.015 0.000 0.958 537 D HN 0.188 nan 8.370 nan 0.000 0.501 538 K N 0.464 120.855 120.400 -0.015 0.000 2.345 538 K HA 0.333 4.652 4.320 -0.000 0.000 0.255 538 K C -0.073 176.519 176.600 -0.014 0.000 0.934 538 K CA -0.758 55.513 56.287 -0.027 0.000 0.801 538 K CB 2.501 35.014 32.500 0.022 0.000 1.137 538 K HN -0.159 nan 8.250 nan 0.000 0.424 539 K N 1.096 121.456 120.400 -0.067 0.000 2.219 539 K HA 0.229 4.548 4.320 -0.000 0.000 0.258 539 K C -0.386 176.328 176.600 0.191 0.000 1.008 539 K CA -0.356 55.954 56.287 0.037 0.000 0.928 539 K CB 0.864 33.349 32.500 -0.026 0.000 0.983 539 K HN 0.188 nan 8.250 nan 0.000 0.484 540 V N 3.993 124.020 119.914 0.188 0.000 2.384 540 V HA 0.347 4.467 4.120 -0.000 0.000 0.287 540 V C -0.067 176.091 176.094 0.106 0.000 1.020 540 V CA -0.705 61.671 62.300 0.127 0.000 0.850 540 V CB 1.158 33.019 31.823 0.062 0.000 0.987 540 V HN 0.559 nan 8.190 nan 0.000 0.436 541 I N 5.191 125.768 120.570 0.011 0.000 2.412 541 I HA 0.512 4.681 4.170 -0.000 0.000 0.296 541 I C -0.121 175.931 176.117 -0.108 0.000 0.987 541 I CA -0.334 60.901 61.300 -0.109 0.000 1.180 541 I CB 1.742 39.579 38.000 -0.272 0.000 1.340 541 I HN 0.538 nan 8.210 nan 0.000 0.455 542 M N 6.394 125.933 119.600 -0.101 0.000 2.383 542 M HA 0.407 4.886 4.480 -0.000 0.000 0.325 542 M C -1.902 174.384 176.300 -0.024 0.000 1.092 542 M CA -0.599 54.656 55.300 -0.076 0.000 0.961 542 M CB 1.827 34.390 32.600 -0.063 0.000 1.672 542 M HN 0.524 nan 8.290 nan 0.000 0.438 543 Y N 3.370 123.572 120.300 -0.162 0.000 2.393 543 Y HA 0.719 5.269 4.550 -0.000 0.000 0.341 543 Y C -1.225 174.627 175.900 -0.081 0.000 0.988 543 Y CA -1.386 56.633 58.100 -0.135 0.000 1.078 543 Y CB 1.951 40.326 38.460 -0.141 0.000 1.203 543 Y HN 0.703 nan 8.280 nan 0.000 0.453 544 A N 7.404 130.023 122.820 -0.333 0.000 3.474 544 A HA 0.465 4.784 4.320 -0.000 0.000 0.251 544 A C -3.026 174.361 177.584 -0.329 0.000 1.062 544 A CA -1.265 50.598 52.037 -0.289 0.000 0.945 544 A CB -0.316 18.631 19.000 -0.088 0.000 1.296 544 A HN 0.487 nan 8.150 nan 0.000 0.592 545 P HA 0.234 nan 4.420 nan 0.000 0.269 545 P C 0.774 178.012 177.300 -0.102 0.000 1.209 545 P CA 0.527 63.429 63.100 -0.331 0.000 0.776 545 P CB 0.650 32.138 31.700 -0.354 0.000 0.876 546 T N -0.571 113.973 114.554 -0.017 0.000 2.754 546 T HA 0.158 4.507 4.350 -0.000 0.000 0.286 546 T C -0.199 174.595 174.700 0.157 0.000 0.997 546 T CA -0.873 61.288 62.100 0.102 0.000 0.982 546 T CB 0.595 69.550 68.868 0.144 0.000 1.027 546 T HN 0.445 nan 8.240 nan 0.000 0.529 547 W N 1.154 122.468 121.300 0.022 0.000 2.251 547 W HA 0.495 5.155 4.660 -0.000 0.000 0.329 547 W C -0.748 175.788 176.519 0.027 0.000 1.234 547 W CA -0.886 56.434 57.345 -0.043 0.000 1.228 547 W CB 0.598 29.907 29.460 -0.252 0.000 1.135 547 W HN 0.671 nan 8.180 nan 0.000 0.576 548 R N 3.579 123.483 120.500 -0.993 0.000 2.575 548 R HA 0.101 4.441 4.340 -0.000 0.000 0.293 548 R C 0.496 176.024 176.300 -1.287 0.000 0.983 548 R CA -0.617 54.990 56.100 -0.822 0.000 0.887 548 R CB 1.901 32.009 30.300 -0.321 0.000 1.184 548 R HN 0.389 nan 8.270 nan 0.000 0.445 549 D N 0.563 120.540 120.400 -0.706 0.000 2.144 549 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 549 D C 1.256 177.426 176.300 -0.216 0.000 0.978 549 D CA 0.980 54.762 54.000 -0.364 0.000 0.833 549 D CB 0.141 40.895 40.800 -0.077 0.000 0.961 549 D HN 0.555 nan 8.370 nan 0.000 0.470 550 D N 1.156 121.440 120.400 -0.193 0.000 2.170 550 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 550 D C 1.343 177.601 176.300 -0.070 0.000 1.004 550 D CA 1.119 55.059 54.000 -0.100 0.000 0.860 550 D CB -0.014 40.735 40.800 -0.086 0.000 0.931 550 D HN 0.344 nan 8.370 nan 0.000 0.448 551 E N -1.257 118.861 120.200 -0.137 0.000 2.482 551 E HA -0.057 4.292 4.350 -0.000 0.000 0.196 551 E C 0.233 176.838 176.600 0.008 0.000 1.047 551 E CA -0.373 55.988 56.400 -0.066 0.000 0.869 551 E CB -0.037 29.615 29.700 -0.079 0.000 0.836 551 E HN 0.274 nan 8.360 nan 0.000 0.520 552 F N 2.108 122.006 119.950 -0.087 0.000 2.421 552 F HA 0.178 4.704 4.527 -0.000 0.000 0.358 552 F C -0.137 175.670 175.800 0.012 0.000 1.115 552 F CA -0.639 57.389 58.000 0.046 0.000 1.160 552 F CB 0.502 39.620 39.000 0.197 0.000 1.123 552 F HN -0.312 nan 8.300 nan 0.000 0.508 553 V N 0.901 120.550 119.914 -0.441 0.000 3.204 553 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 553 V C -0.157 175.640 176.094 -0.495 0.000 1.328 553 V CA -1.390 60.723 62.300 -0.313 0.000 1.035 553 V CB 1.153 32.884 31.823 -0.153 0.000 1.095 553 V HN 0.707 nan 8.190 nan 0.000 0.442 554 S N 1.121 116.625 115.700 -0.328 0.000 3.697 554 S HA -0.174 4.296 4.470 -0.000 0.000 0.388 554 S C 0.640 175.027 174.600 -0.355 0.000 0.941 554 S CA 1.026 59.018 58.200 -0.347 0.000 1.247 554 S CB -1.456 61.372 63.200 -0.621 0.000 0.904 554 S HN 1.530 nan 8.310 nan 0.000 0.518 555 K N -1.043 119.218 120.400 -0.233 0.000 3.185 555 K HA -0.245 4.075 4.320 -0.000 0.000 0.298 555 K C 0.995 177.444 176.600 -0.252 0.000 1.178 555 K CA 1.482 57.693 56.287 -0.127 0.000 0.882 555 K CB -1.803 30.680 32.500 -0.030 0.000 1.218 555 K HN 1.731 nan 8.250 nan 0.000 0.454 556 G N -0.361 108.078 108.800 -0.603 0.000 2.225 556 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.267 556 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.267 556 G C 0.916 175.676 174.900 -0.234 0.000 1.024 556 G CA 0.851 45.645 45.100 -0.510 0.000 0.784 556 G HN 0.211 nan 8.290 nan 0.000 0.507 557 K N -0.583 119.678 120.400 -0.233 0.000 1.980 557 K HA 0.022 4.342 4.320 -0.000 0.000 0.208 557 K C 1.030 177.655 176.600 0.042 0.000 1.043 557 K CA 1.744 58.005 56.287 -0.042 0.000 0.938 557 K CB -0.196 32.359 32.500 0.092 0.000 0.724 557 K HN 0.798 nan 8.250 nan 0.000 0.438 558 Y N 1.204 121.480 120.300 -0.040 0.000 2.338 558 Y HA 0.439 4.989 4.550 -0.000 0.000 0.328 558 Y C -0.234 175.662 175.900 -0.007 0.000 0.965 558 Y CA -2.526 55.563 58.100 -0.017 0.000 1.208 558 Y CB 0.209 38.665 38.460 -0.006 0.000 1.132 558 Y HN -0.170 nan 8.280 nan 0.000 0.469 559 L N 0.566 121.817 121.223 0.047 0.000 2.469 559 L HA 0.623 4.963 4.340 -0.000 0.000 0.253 559 L C -0.676 176.278 176.870 0.140 0.000 1.143 559 L CA -1.363 53.505 54.840 0.046 0.000 0.804 559 L CB 0.243 42.331 42.059 0.048 0.000 1.214 559 L HN 0.610 nan 8.230 nan 0.000 0.476 560 F N 1.423 121.390 119.950 0.027 0.000 2.404 560 F HA 0.337 4.864 4.527 -0.001 0.000 0.345 560 F C 0.762 176.585 175.800 0.039 0.000 1.110 560 F CA -0.487 57.540 58.000 0.045 0.000 1.130 560 F CB 0.600 39.621 39.000 0.035 0.000 1.129 560 F HN 0.829 nan 8.300 nan 0.000 0.500 561 E N 5.707 125.635 120.200 -0.453 0.000 2.604 561 E HA -0.074 4.275 4.350 -0.000 0.000 0.267 561 E C -0.495 176.088 176.600 -0.028 0.000 0.970 561 E CA -0.318 55.929 56.400 -0.254 0.000 0.956 561 E CB 0.326 29.806 29.700 -0.366 0.000 0.939 561 E HN 0.644 nan 8.360 nan 0.000 0.465 562 L N 2.302 123.531 121.223 0.009 0.000 2.581 562 L HA -0.151 4.189 4.340 -0.000 0.000 0.299 562 L C 1.486 178.381 176.870 0.042 0.000 1.261 562 L CA 0.078 54.952 54.840 0.056 0.000 0.866 562 L CB -0.147 41.949 42.059 0.061 0.000 1.113 562 L HN 0.580 nan 8.230 nan 0.000 0.514 563 K N 1.888 122.277 120.400 -0.020 0.000 2.209 563 K HA -0.054 4.266 4.320 -0.000 0.000 0.204 563 K C 1.662 178.248 176.600 -0.024 0.000 1.048 563 K CA 0.987 57.234 56.287 -0.067 0.000 0.940 563 K CB -0.195 31.987 32.500 -0.531 0.000 0.729 563 K HN 0.540 nan 8.250 nan 0.000 0.451 564 I N 0.754 121.296 120.570 -0.046 0.000 2.850 564 I HA -0.224 3.945 4.170 -0.000 0.000 0.266 564 I C -0.486 175.374 176.117 -0.429 0.000 1.257 564 I CA 0.505 61.533 61.300 -0.453 0.000 1.465 564 I CB -0.034 37.609 38.000 -0.594 0.000 1.091 564 I HN 0.381 nan 8.210 nan 0.000 0.467 565 D N 0.373 120.642 120.400 -0.219 0.000 4.478 565 D HA -0.211 4.429 4.640 -0.000 0.000 0.238 565 D C 0.588 176.796 176.300 -0.154 0.000 1.056 565 D CA 0.367 54.284 54.000 -0.139 0.000 1.245 565 D CB -0.660 40.064 40.800 -0.127 0.000 0.794 565 D HN 0.227 nan 8.370 nan 0.000 0.394 566 L N 2.589 123.724 121.223 -0.148 0.000 2.044 566 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 566 L C 2.171 179.038 176.870 -0.006 0.000 1.075 566 L CA 0.959 55.678 54.840 -0.203 0.000 0.747 566 L CB -0.349 41.344 42.059 -0.610 0.000 0.903 566 L HN 0.427 nan 8.230 nan 0.000 0.435 567 D N 0.194 120.671 120.400 0.129 0.000 2.149 567 D HA -0.241 4.399 4.640 -0.000 0.000 0.194 567 D C 1.797 178.201 176.300 0.173 0.000 1.001 567 D CA 1.555 55.723 54.000 0.280 0.000 0.849 567 D CB -0.146 40.792 40.800 0.230 0.000 0.939 567 D HN 0.272 nan 8.370 nan 0.000 0.449 568 N N 0.495 119.262 118.700 0.111 0.000 2.028 568 N HA -0.109 4.631 4.740 -0.000 0.000 0.194 568 N C 2.052 177.581 175.510 0.031 0.000 1.050 568 N CA 0.897 53.999 53.050 0.086 0.000 0.848 568 N CB -0.454 38.119 38.487 0.144 0.000 1.038 568 N HN 0.094 nan 8.380 nan 0.000 0.423 569 L N -0.503 120.725 121.223 0.009 0.000 2.137 569 L HA -0.255 4.085 4.340 -0.000 0.000 0.213 569 L C 2.122 178.985 176.870 -0.011 0.000 1.085 569 L CA 1.368 56.234 54.840 0.043 0.000 0.760 569 L CB -0.813 41.321 42.059 0.125 0.000 0.893 569 L HN 0.359 nan 8.230 nan 0.000 0.434 570 Y N 1.058 121.157 120.300 -0.335 0.000 2.133 570 Y HA -0.240 4.310 4.550 -0.000 0.000 0.287 570 Y C 2.704 178.340 175.900 -0.440 0.000 1.134 570 Y CA 1.437 59.041 58.100 -0.826 0.000 1.133 570 Y CB -0.410 37.825 38.460 -0.375 0.000 0.987 570 Y HN 0.033 nan 8.280 nan 0.000 0.502 571 K N -0.252 120.054 120.400 -0.158 0.000 2.044 571 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 571 K C 1.962 178.480 176.600 -0.137 0.000 1.049 571 K CA 1.843 58.026 56.287 -0.174 0.000 0.927 571 K CB 0.044 32.497 32.500 -0.078 0.000 0.713 571 K HN 0.286 nan 8.250 nan 0.000 0.443 572 E N 0.285 120.434 120.200 -0.085 0.000 2.021 572 E HA -0.095 4.254 4.350 -0.000 0.000 0.189 572 E C 2.022 178.615 176.600 -0.012 0.000 0.980 572 E CA 1.054 57.426 56.400 -0.047 0.000 0.803 572 E CB -0.024 29.652 29.700 -0.039 0.000 0.766 572 E HN 0.316 nan 8.360 nan 0.000 0.449 573 L N 0.001 121.237 121.223 0.021 0.000 2.585 573 L HA 0.234 4.573 4.340 -0.000 0.000 0.226 573 L C 2.234 179.210 176.870 0.177 0.000 1.113 573 L CA 0.300 55.265 54.840 0.208 0.000 0.876 573 L CB -0.266 41.954 42.059 0.268 0.000 1.072 573 L HN 0.108 nan 8.230 nan 0.000 0.468 574 G N 0.563 109.312 108.800 -0.085 0.000 2.476 574 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 574 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 574 G C 0.971 175.860 174.900 -0.019 0.000 1.164 574 G CA 1.003 46.002 45.100 -0.169 0.000 0.768 574 G HN 0.279 nan 8.290 nan 0.000 0.560 575 D N -0.032 120.332 120.400 -0.060 0.000 2.363 575 D HA 0.101 4.741 4.640 -0.000 0.000 0.226 575 D C 0.827 177.094 176.300 -0.056 0.000 1.020 575 D CA 0.481 54.448 54.000 -0.055 0.000 0.892 575 D CB 0.353 41.108 40.800 -0.075 0.000 0.900 575 D HN 0.207 nan 8.370 nan 0.000 0.531 576 D N -1.838 118.524 120.400 -0.063 0.000 2.460 576 D HA 0.027 4.667 4.640 -0.000 0.000 0.263 576 D C -0.508 175.522 176.300 -0.450 0.000 1.209 576 D CA -0.032 53.819 54.000 -0.247 0.000 0.818 576 D CB 1.034 41.635 40.800 -0.332 0.000 1.239 576 D HN 0.076 nan 8.370 nan 0.000 0.530 577 Y N -0.235 120.138 120.300 0.121 0.000 2.576 577 Y HA 0.589 5.138 4.550 -0.001 0.000 0.346 577 Y C -0.364 175.682 175.900 0.244 0.000 1.018 577 Y CA -1.056 57.135 58.100 0.152 0.000 1.050 577 Y CB 2.236 40.782 38.460 0.145 0.000 1.280 577 Y HN -0.383 nan 8.280 nan 0.000 0.474 578 V N 4.129 124.222 119.914 0.299 0.000 2.588 578 V HA 0.521 4.641 4.120 -0.000 0.000 0.304 578 V C -1.151 174.872 176.094 -0.118 0.000 1.042 578 V CA -0.903 61.450 62.300 0.088 0.000 0.877 578 V CB 1.795 33.654 31.823 0.060 0.000 0.996 578 V HN 0.699 nan 8.190 nan 0.000 0.425 579 I N 7.067 127.350 120.570 -0.478 0.000 2.330 579 I HA 0.457 4.627 4.170 -0.000 0.000 0.289 579 I C -0.812 175.118 176.117 -0.313 0.000 1.001 579 I CA -0.645 60.400 61.300 -0.425 0.000 1.193 579 I CB 1.037 38.676 38.000 -0.601 0.000 1.345 579 I HN 0.538 nan 8.210 nan 0.000 0.461 580 L N 8.301 129.412 121.223 -0.186 0.000 2.315 580 L HA 0.301 4.641 4.340 -0.000 0.000 0.283 580 L C -0.498 176.310 176.870 -0.103 0.000 1.089 580 L CA -0.359 54.397 54.840 -0.140 0.000 0.833 580 L CB 0.724 42.712 42.059 -0.119 0.000 1.170 580 L HN 0.526 nan 8.230 nan 0.000 0.442 581 L N 5.310 126.476 121.223 -0.095 0.000 2.264 581 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 581 L C 0.333 177.165 176.870 -0.062 0.000 1.039 581 L CA -0.296 54.513 54.840 -0.051 0.000 0.829 581 L CB 1.014 43.043 42.059 -0.051 0.000 1.211 581 L HN 0.559 nan 8.230 nan 0.000 0.427 582 R N 4.545 124.996 120.500 -0.083 0.000 2.471 582 R HA 0.408 4.748 4.340 -0.000 0.000 0.292 582 R C -0.344 175.911 176.300 -0.076 0.000 1.192 582 R CA -0.453 55.602 56.100 -0.076 0.000 1.257 582 R CB 0.372 30.620 30.300 -0.087 0.000 1.130 582 R HN 0.466 nan 8.270 nan 0.000 0.558 583 M N 0.919 120.500 119.600 -0.031 0.000 2.527 583 M HA 0.225 4.705 4.480 -0.000 0.000 0.283 583 M C 0.654 177.016 176.300 0.102 0.000 1.188 583 M CA -0.666 54.647 55.300 0.023 0.000 0.941 583 M CB 0.220 32.846 32.600 0.044 0.000 1.498 583 M HN 0.462 nan 8.290 nan 0.000 0.510 584 H N 0.439 119.563 119.070 0.090 0.000 2.771 584 H HA -0.022 4.534 4.556 -0.000 0.000 0.364 584 H C 0.517 175.875 175.328 0.050 0.000 1.133 584 H CA 0.322 56.432 56.048 0.104 0.000 1.423 584 H CB 0.756 30.638 29.762 0.201 0.000 1.425 584 H HN 0.695 nan 8.280 nan 0.000 0.606 585 Y N 2.836 122.708 120.300 -0.713 0.000 2.315 585 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 585 Y C 1.681 177.428 175.900 -0.254 0.000 1.154 585 Y CA 1.095 58.935 58.100 -0.433 0.000 1.229 585 Y CB -0.281 37.910 38.460 -0.447 0.000 0.980 585 Y HN 0.457 nan 8.280 nan 0.000 0.540 586 L N -0.044 120.575 121.223 -1.007 0.000 2.162 586 L HA -0.044 4.296 4.340 -0.000 0.000 0.205 586 L C 2.448 179.262 176.870 -0.093 0.000 1.086 586 L CA 0.688 55.169 54.840 -0.598 0.000 0.778 586 L CB -0.255 41.548 42.059 -0.426 0.000 0.928 586 L HN 0.318 nan 8.230 nan 0.000 0.446 587 I N -1.020 119.606 120.570 0.094 0.000 2.394 587 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 587 I C 2.747 178.896 176.117 0.053 0.000 1.136 587 I CA 0.908 62.292 61.300 0.140 0.000 1.425 587 I CB -0.119 38.018 38.000 0.228 0.000 1.079 587 I HN 0.247 nan 8.210 nan 0.000 0.425 588 S N 2.595 118.303 115.700 0.012 0.000 2.349 588 S HA -0.211 4.259 4.470 -0.000 0.000 0.216 588 S C 1.574 176.176 174.600 0.003 0.000 1.033 588 S CA 2.193 60.397 58.200 0.007 0.000 1.021 588 S CB -0.522 62.680 63.200 0.002 0.000 0.968 588 S HN 0.577 nan 8.310 nan 0.000 0.426 589 N N 1.852 120.545 118.700 -0.011 0.000 2.666 589 N HA 0.094 4.833 4.740 -0.000 0.000 0.194 589 N C 0.644 176.158 175.510 0.006 0.000 1.220 589 N CA 0.907 53.957 53.050 0.000 0.000 0.928 589 N CB -0.459 38.030 38.487 0.004 0.000 0.997 589 N HN 0.455 nan 8.380 nan 0.000 0.447 590 A N -0.556 122.269 122.820 0.010 0.000 2.469 590 A HA 0.317 4.636 4.320 -0.000 0.000 0.245 590 A C 0.151 177.755 177.584 0.032 0.000 1.221 590 A CA -0.440 51.609 52.037 0.020 0.000 0.946 590 A CB 0.381 19.388 19.000 0.012 0.000 1.049 590 A HN 0.297 nan 8.150 nan 0.000 0.529 591 L N 0.964 122.205 121.223 0.029 0.000 2.282 591 L HA 0.394 4.734 4.340 -0.000 0.000 0.288 591 L C -1.337 175.553 176.870 0.033 0.000 1.033 591 L CA -0.547 54.311 54.840 0.031 0.000 0.807 591 L CB 1.525 43.598 42.059 0.024 0.000 1.209 591 L HN 0.108 nan 8.230 nan 0.000 0.423 592 D N 5.630 126.055 120.400 0.041 0.000 2.485 592 D HA 0.188 4.828 4.640 -0.000 0.000 0.221 592 D C 0.159 176.515 176.300 0.094 0.000 1.112 592 D CA -0.157 53.872 54.000 0.049 0.000 0.911 592 D CB 0.572 41.393 40.800 0.036 0.000 1.019 592 D HN 0.442 nan 8.370 nan 0.000 0.516 593 L N 2.422 123.703 121.223 0.097 0.000 2.968 593 L HA 0.201 4.541 4.340 -0.000 0.000 0.235 593 L C 0.204 177.156 176.870 0.137 0.000 1.323 593 L CA -0.183 54.770 54.840 0.190 0.000 1.159 593 L CB -0.195 41.922 42.059 0.097 0.000 1.523 593 L HN 0.151 nan 8.230 nan 0.000 0.468 594 S N 0.486 116.215 115.700 0.048 0.000 2.430 594 S HA 0.528 4.998 4.470 -0.000 0.000 0.289 594 S C 1.012 175.496 174.600 -0.193 0.000 1.143 594 S CA 0.242 58.416 58.200 -0.044 0.000 1.067 594 S CB 1.347 64.525 63.200 -0.037 0.000 0.964 594 S HN 0.693 nan 8.310 nan 0.000 0.485 595 G N 2.197 110.877 108.800 -0.200 0.000 2.192 595 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.193 595 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.193 595 G C 0.038 174.692 174.900 -0.411 0.000 0.999 595 G CA -0.385 44.533 45.100 -0.302 0.000 0.659 595 G HN 0.666 nan 8.290 nan 0.000 0.503 596 Y N 1.881 122.109 120.300 -0.120 0.000 2.557 596 Y HA 0.308 4.858 4.550 -0.001 0.000 0.247 596 Y C 1.063 176.882 175.900 -0.134 0.000 1.164 596 Y CA -0.705 57.237 58.100 -0.264 0.000 1.218 596 Y CB 0.284 38.632 38.460 -0.186 0.000 1.210 596 Y HN 0.363 nan 8.280 nan 0.000 0.529 597 E N 1.610 121.843 120.200 0.055 0.000 2.608 597 E HA -0.153 4.196 4.350 -0.000 0.000 0.259 597 E C 0.161 176.815 176.600 0.089 0.000 0.951 597 E CA 0.582 57.015 56.400 0.055 0.000 0.945 597 E CB 0.168 29.889 29.700 0.034 0.000 0.916 597 E HN 0.364 nan 8.360 nan 0.000 0.477 598 N N 0.524 119.270 118.700 0.077 0.000 2.965 598 N HA -0.228 4.512 4.740 -0.000 0.000 0.232 598 N C -0.033 175.590 175.510 0.189 0.000 0.913 598 N CA 1.497 54.611 53.050 0.107 0.000 0.981 598 N CB -0.945 37.612 38.487 0.118 0.000 1.077 598 N HN 0.557 nan 8.380 nan 0.000 0.589 599 F N 0.561 120.501 119.950 -0.017 0.000 2.539 599 F HA 0.523 5.050 4.527 -0.000 0.000 0.277 599 F C 0.658 176.414 175.800 -0.075 0.000 0.925 599 F CA 1.117 59.095 58.000 -0.035 0.000 1.193 599 F CB -0.372 38.528 39.000 -0.166 0.000 1.128 599 F HN -0.017 nan 8.300 nan 0.000 0.740 600 A N 2.380 124.949 122.820 -0.418 0.000 2.260 600 A HA 0.592 4.912 4.320 -0.000 0.000 0.308 600 A C -0.948 176.515 177.584 -0.202 0.000 1.254 600 A CA -0.420 51.344 52.037 -0.455 0.000 0.874 600 A CB -0.352 18.383 19.000 -0.442 0.000 1.153 600 A HN 0.226 nan 8.150 nan 0.000 0.527 601 I N 2.635 123.096 120.570 -0.181 0.000 2.362 601 I HA 0.221 4.390 4.170 -0.000 0.000 0.289 601 I C -0.140 175.927 176.117 -0.084 0.000 0.994 601 I CA -0.763 60.478 61.300 -0.098 0.000 1.158 601 I CB 1.209 39.159 38.000 -0.084 0.000 1.315 601 I HN 0.582 nan 8.210 nan 0.000 0.451 602 D N 5.354 125.724 120.400 -0.051 0.000 2.401 602 D HA 0.055 4.695 4.640 -0.000 0.000 0.254 602 D C 0.269 176.557 176.300 -0.020 0.000 1.192 602 D CA 0.482 54.462 54.000 -0.034 0.000 0.885 602 D CB 1.624 42.415 40.800 -0.014 0.000 1.147 602 D HN 0.332 nan 8.370 nan 0.000 0.478 603 V N 3.240 123.140 119.914 -0.024 0.000 3.330 603 V HA -0.034 4.086 4.120 -0.000 0.000 0.309 603 V C 1.638 177.742 176.094 0.016 0.000 1.481 603 V CA 0.226 62.519 62.300 -0.011 0.000 1.068 603 V CB 0.170 31.946 31.823 -0.079 0.000 0.935 603 V HN 0.557 nan 8.190 nan 0.000 0.453 604 S N 1.534 117.239 115.700 0.008 0.000 2.387 604 S HA -0.156 4.314 4.470 -0.000 0.000 0.230 604 S C 1.465 176.081 174.600 0.026 0.000 1.035 604 S CA 1.840 60.045 58.200 0.009 0.000 1.014 604 S CB -0.251 62.954 63.200 0.007 0.000 0.836 604 S HN 0.658 nan 8.310 nan 0.000 0.466 605 N N 0.249 118.977 118.700 0.045 0.000 2.314 605 N HA 0.168 4.907 4.740 -0.000 0.000 0.200 605 N C -0.397 175.148 175.510 0.059 0.000 1.135 605 N CA -0.053 53.018 53.050 0.036 0.000 0.835 605 N CB -0.184 38.317 38.487 0.024 0.000 0.989 605 N HN 0.461 nan 8.380 nan 0.000 0.478 606 Y N 2.522 122.806 120.300 -0.027 0.000 2.442 606 Y HA -0.033 4.517 4.550 -0.000 0.000 0.330 606 Y C 1.825 177.716 175.900 -0.016 0.000 1.129 606 Y CA -0.254 57.839 58.100 -0.013 0.000 1.365 606 Y CB 0.600 39.044 38.460 -0.028 0.000 1.233 606 Y HN 0.160 nan 8.280 nan 0.000 0.529 607 N N 2.513 120.979 118.700 -0.390 0.000 2.381 607 N HA -0.163 4.577 4.740 -0.000 0.000 0.182 607 N C -0.522 174.957 175.510 -0.051 0.000 1.025 607 N CA 1.108 54.041 53.050 -0.196 0.000 0.888 607 N CB 0.084 38.441 38.487 -0.216 0.000 0.965 607 N HN 0.637 nan 8.380 nan 0.000 0.438 608 D N 0.595 121.022 120.400 0.044 0.000 2.358 608 D HA 0.060 4.700 4.640 -0.000 0.000 0.253 608 D C 0.516 176.989 176.300 0.288 0.000 1.288 608 D CA -0.436 53.701 54.000 0.228 0.000 0.950 608 D CB 2.074 43.018 40.800 0.239 0.000 1.197 608 D HN -0.127 nan 8.370 nan 0.000 0.550 609 V N 3.446 123.398 119.914 0.063 0.000 2.594 609 V HA -0.169 3.950 4.120 -0.000 0.000 0.253 609 V C 1.654 177.497 176.094 -0.417 0.000 1.069 609 V CA 2.228 64.388 62.300 -0.234 0.000 1.082 609 V CB -0.012 31.627 31.823 -0.307 0.000 0.680 609 V HN 0.464 nan 8.190 nan 0.000 0.469 610 S N -0.024 115.621 115.700 -0.092 0.000 2.356 610 S HA -0.222 4.248 4.470 -0.000 0.000 0.223 610 S C 1.743 176.416 174.600 0.121 0.000 1.032 610 S CA 1.921 60.166 58.200 0.076 0.000 1.005 610 S CB -0.361 62.927 63.200 0.147 0.000 0.867 610 S HN 0.784 nan 8.310 nan 0.000 0.449 611 E N 1.058 121.342 120.200 0.141 0.000 2.049 611 E HA -0.164 4.185 4.350 -0.000 0.000 0.198 611 E C 2.052 178.624 176.600 -0.046 0.000 1.007 611 E CA 1.155 57.613 56.400 0.097 0.000 0.809 611 E CB -0.366 29.437 29.700 0.171 0.000 0.749 611 E HN 0.376 nan 8.360 nan 0.000 0.450 612 L N 0.069 121.163 121.223 -0.215 0.000 2.051 612 L HA -0.253 4.087 4.340 -0.000 0.000 0.214 612 L C 2.405 179.264 176.870 -0.019 0.000 1.076 612 L CA 1.164 55.835 54.840 -0.281 0.000 0.758 612 L CB -0.491 41.304 42.059 -0.440 0.000 0.890 612 L HN 0.160 nan 8.230 nan 0.000 0.433 613 F N -0.085 119.916 119.950 0.084 0.000 2.051 613 F HA -0.193 4.334 4.527 -0.000 0.000 0.296 613 F C 2.462 178.381 175.800 0.198 0.000 1.122 613 F CA 0.857 58.993 58.000 0.227 0.000 1.201 613 F CB -1.135 38.046 39.000 0.302 0.000 0.978 613 F HN -0.078 nan 8.300 nan 0.000 0.472 614 L N 0.371 121.795 121.223 0.335 0.000 2.171 614 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 614 L C 2.054 179.015 176.870 0.152 0.000 1.084 614 L CA 1.711 56.676 54.840 0.210 0.000 0.771 614 L CB -0.757 41.403 42.059 0.169 0.000 0.890 614 L HN 0.323 nan 8.230 nan 0.000 0.437 615 I N -5.291 115.356 120.570 0.129 0.000 4.018 615 I HA 0.186 4.356 4.170 -0.000 0.000 0.337 615 I C 0.405 176.590 176.117 0.114 0.000 1.327 615 I CA -0.197 61.151 61.300 0.079 0.000 1.100 615 I CB 0.469 38.472 38.000 0.004 0.000 1.025 615 I HN -0.093 nan 8.210 nan 0.000 0.396 616 S N 1.877 117.698 115.700 0.201 0.000 2.508 616 S HA 0.276 4.746 4.470 -0.000 0.000 0.284 616 S C 0.303 175.060 174.600 0.261 0.000 1.192 616 S CA -0.575 57.754 58.200 0.216 0.000 1.070 616 S CB 1.625 64.963 63.200 0.230 0.000 1.004 616 S HN 0.269 nan 8.310 nan 0.000 0.493 617 D N 0.773 121.296 120.400 0.205 0.000 2.240 617 D HA 0.076 4.715 4.640 -0.000 0.000 0.206 617 D C 0.955 177.398 176.300 0.237 0.000 0.963 617 D CA 0.678 54.800 54.000 0.204 0.000 0.863 617 D CB 0.141 41.063 40.800 0.204 0.000 0.973 617 D HN 0.641 nan 8.370 nan 0.000 0.501 618 C N -1.033 118.388 119.300 0.202 0.000 3.336 618 C HA 0.751 5.211 4.460 -0.000 0.000 0.339 618 C C -1.456 173.514 174.990 -0.034 0.000 1.468 618 C CA -1.048 58.088 59.018 0.197 0.000 1.287 618 C CB 1.906 29.775 27.740 0.216 0.000 1.682 618 C HN 0.143 nan 8.230 nan 0.000 0.451 619 L N 2.558 123.680 121.223 -0.169 0.000 2.518 619 L HA 0.542 4.882 4.340 -0.000 0.000 0.262 619 L C -0.861 175.846 176.870 -0.271 0.000 0.982 619 L CA -0.289 54.304 54.840 -0.412 0.000 0.873 619 L CB 0.977 42.356 42.059 -1.133 0.000 1.198 619 L HN 0.863 nan 8.230 nan 0.000 0.427 620 I N 3.707 124.186 120.570 -0.153 0.000 2.575 620 I HA 0.348 4.518 4.170 -0.000 0.000 0.285 620 I C 0.657 176.796 176.117 0.036 0.000 1.085 620 I CA 0.413 61.667 61.300 -0.075 0.000 1.403 620 I CB 1.640 39.566 38.000 -0.123 0.000 1.409 620 I HN 0.669 nan 8.210 nan 0.000 0.557 621 T N 2.855 117.393 114.554 -0.025 0.000 2.661 621 T HA 0.333 4.683 4.350 -0.000 0.000 0.305 621 T C -1.310 173.412 174.700 0.037 0.000 1.535 621 T CA -0.229 61.872 62.100 0.002 0.000 1.000 621 T CB 1.325 70.118 68.868 -0.125 0.000 1.811 621 T HN 0.761 nan 8.240 nan 0.000 0.471 622 D N -0.577 119.799 120.400 -0.040 0.000 3.125 622 D HA 0.256 4.896 4.640 -0.000 0.000 0.156 622 D C -0.676 175.582 176.300 -0.071 0.000 1.251 622 D CA -0.183 53.695 54.000 -0.203 0.000 1.553 622 D CB -0.086 40.220 40.800 -0.824 0.000 1.393 622 D HN 0.596 nan 8.370 nan 0.000 0.179 623 Y N 0.524 120.888 120.300 0.108 0.000 2.714 623 Y HA 0.641 5.191 4.550 -0.000 0.000 0.333 623 Y C 0.159 176.076 175.900 0.029 0.000 1.220 623 Y CA -0.779 57.363 58.100 0.069 0.000 1.513 623 Y CB 0.509 38.919 38.460 -0.084 0.000 1.435 623 Y HN 0.097 nan 8.280 nan 0.000 0.489 624 S N 0.592 116.377 115.700 0.141 0.000 2.541 624 S HA 0.219 4.689 4.470 -0.000 0.000 0.271 624 S C 0.726 175.394 174.600 0.113 0.000 1.133 624 S CA -0.524 57.746 58.200 0.115 0.000 0.876 624 S CB 1.768 65.019 63.200 0.085 0.000 1.105 624 S HN 0.497 nan 8.310 nan 0.000 0.470 625 S N 2.342 118.168 115.700 0.209 0.000 2.500 625 S HA -0.088 4.382 4.470 -0.000 0.000 0.239 625 S C 1.745 176.534 174.600 0.315 0.000 0.989 625 S CA 1.536 59.953 58.200 0.363 0.000 0.951 625 S CB -0.806 62.617 63.200 0.372 0.000 0.759 625 S HN 1.150 nan 8.310 nan 0.000 0.523 626 V N 1.023 121.048 119.914 0.186 0.000 3.041 626 V HA -0.044 4.076 4.120 -0.000 0.000 0.260 626 V C 2.204 178.324 176.094 0.044 0.000 1.105 626 V CA 1.406 63.822 62.300 0.193 0.000 1.125 626 V CB -1.265 30.719 31.823 0.268 0.000 0.730 626 V HN 0.736 nan 8.190 nan 0.000 0.479 627 M N -0.963 118.575 119.600 -0.105 0.000 2.267 627 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 627 M C 2.000 178.265 176.300 -0.058 0.000 1.063 627 M CA 2.110 57.297 55.300 -0.188 0.000 1.090 627 M CB -1.064 31.389 32.600 -0.245 0.000 1.392 627 M HN 0.322 nan 8.290 nan 0.000 0.422 628 F N 1.802 121.885 119.950 0.222 0.000 2.259 628 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 628 F C 2.121 178.028 175.800 0.179 0.000 1.088 628 F CA 1.070 59.188 58.000 0.197 0.000 1.358 628 F CB -0.790 38.229 39.000 0.031 0.000 1.040 628 F HN 0.218 nan 8.300 nan 0.000 0.505 629 D N -1.063 119.517 120.400 0.300 0.000 2.149 629 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 629 D C 2.004 178.326 176.300 0.037 0.000 0.972 629 D CA 1.098 55.229 54.000 0.218 0.000 0.835 629 D CB -0.644 40.333 40.800 0.294 0.000 0.966 629 D HN 0.271 nan 8.370 nan 0.000 0.476 630 Y N 2.009 122.099 120.300 -0.350 0.000 2.293 630 Y HA -0.042 4.508 4.550 -0.001 0.000 0.291 630 Y C 2.367 178.206 175.900 -0.102 0.000 1.137 630 Y CA 1.413 59.218 58.100 -0.492 0.000 1.202 630 Y CB -0.504 37.544 38.460 -0.687 0.000 0.990 630 Y HN -0.046 nan 8.280 nan 0.000 0.537 631 G N 0.671 109.553 108.800 0.137 0.000 2.503 631 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.221 631 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.221 631 G C 1.764 176.814 174.900 0.249 0.000 1.131 631 G CA 1.435 46.712 45.100 0.294 0.000 0.756 631 G HN 0.522 nan 8.290 nan 0.000 0.572 632 I N 0.225 120.898 120.570 0.173 0.000 2.399 632 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 632 I C 2.304 178.533 176.117 0.187 0.000 1.146 632 I CA 0.826 62.259 61.300 0.222 0.000 1.412 632 I CB -0.068 38.014 38.000 0.138 0.000 1.076 632 I HN 0.172 nan 8.210 nan 0.000 0.432 633 L N -0.056 121.144 121.223 -0.037 0.000 2.558 633 L HA 0.027 4.366 4.340 -0.000 0.000 0.225 633 L C 0.548 177.345 176.870 -0.122 0.000 1.128 633 L CA 0.145 54.912 54.840 -0.123 0.000 0.868 633 L CB -0.281 41.587 42.059 -0.319 0.000 1.006 633 L HN 0.131 nan 8.230 nan 0.000 0.454 634 K N 0.982 121.344 120.400 -0.062 0.000 3.419 634 K HA -0.196 4.124 4.320 -0.000 0.000 0.272 634 K C -0.093 176.456 176.600 -0.085 0.000 0.973 634 K CA 0.449 56.704 56.287 -0.053 0.000 0.749 634 K CB -0.922 31.504 32.500 -0.122 0.000 1.403 634 K HN 0.250 nan 8.250 nan 0.000 0.456 635 R N -0.126 120.290 120.500 -0.140 0.000 2.892 635 R HA 0.446 4.786 4.340 -0.000 0.000 0.265 635 R C -2.578 173.715 176.300 -0.011 0.000 1.025 635 R CA -2.254 53.797 56.100 -0.081 0.000 0.982 635 R CB 1.054 31.268 30.300 -0.142 0.000 1.185 635 R HN -0.127 nan 8.270 nan 0.000 0.484 636 P HA 0.048 nan 4.420 nan 0.000 0.268 636 P C -1.252 175.997 177.300 -0.086 0.000 1.205 636 P CA -0.067 62.985 63.100 -0.079 0.000 0.771 636 P CB 0.661 32.335 31.700 -0.043 0.000 0.858 637 Q N 1.553 121.159 119.800 -0.323 0.000 2.345 637 Q HA 0.598 4.938 4.340 -0.000 0.000 0.268 637 Q C -0.920 174.637 176.000 -0.737 0.000 1.054 637 Q CA -0.544 55.002 55.803 -0.429 0.000 0.835 637 Q CB 1.663 30.100 28.738 -0.502 0.000 1.339 637 Q HN 0.368 nan 8.270 nan 0.000 0.447 638 F N 0.625 120.215 119.950 -0.600 0.000 2.538 638 F HA 0.561 5.088 4.527 -0.001 0.000 0.325 638 F C -0.582 174.794 175.800 -0.705 0.000 1.066 638 F CA -0.880 56.878 58.000 -0.403 0.000 0.946 638 F CB 1.333 40.218 39.000 -0.191 0.000 1.199 638 F HN 0.394 nan 8.300 nan 0.000 0.473 639 F N 2.256 122.334 119.950 0.212 0.000 2.532 639 F HA 0.250 4.777 4.527 -0.001 0.000 0.365 639 F C -0.476 175.502 175.800 0.297 0.000 1.112 639 F CA -0.675 57.422 58.000 0.161 0.000 1.082 639 F CB 0.969 39.991 39.000 0.037 0.000 1.319 639 F HN 0.353 nan 8.300 nan 0.000 0.457 640 F N 3.534 123.607 119.950 0.207 0.000 2.652 640 F HA 0.536 5.062 4.527 -0.000 0.000 0.352 640 F C 0.482 176.406 175.800 0.206 0.000 1.259 640 F CA -0.575 57.550 58.000 0.207 0.000 1.249 640 F CB 0.114 39.165 39.000 0.084 0.000 1.628 640 F HN 0.502 nan 8.300 nan 0.000 0.654 641 A N 5.632 128.488 122.820 0.061 0.000 3.168 641 A HA 0.100 4.419 4.320 -0.000 0.000 0.260 641 A C 0.621 178.097 177.584 -0.180 0.000 1.598 641 A CA -0.612 51.319 52.037 -0.177 0.000 1.285 641 A CB -1.206 17.858 19.000 0.108 0.000 1.149 641 A HN 0.943 nan 8.150 nan 0.000 0.630 642 Y N -0.142 119.885 120.300 -0.455 0.000 2.483 642 Y HA -0.029 4.520 4.550 -0.000 0.000 0.291 642 Y C 0.492 176.353 175.900 -0.065 0.000 1.143 642 Y CA 0.688 58.625 58.100 -0.271 0.000 1.289 642 Y CB -0.304 37.839 38.460 -0.529 0.000 0.983 642 Y HN 0.487 nan 8.280 nan 0.000 0.556 643 D N -0.248 119.859 120.400 -0.488 0.000 2.788 643 D HA 0.083 4.723 4.640 -0.000 0.000 0.289 643 D C 1.012 177.282 176.300 -0.050 0.000 1.340 643 D CA -0.356 53.517 54.000 -0.213 0.000 0.831 643 D CB -0.875 39.752 40.800 -0.289 0.000 1.103 643 D HN 0.526 nan 8.370 nan 0.000 0.476 644 I N 0.022 120.583 120.570 -0.015 0.000 2.493 644 I HA -0.205 3.965 4.170 -0.000 0.000 0.254 644 I C 1.017 177.105 176.117 -0.048 0.000 1.160 644 I CA 1.036 62.321 61.300 -0.024 0.000 1.445 644 I CB 0.367 38.380 38.000 0.020 0.000 1.086 644 I HN -0.127 nan 8.210 nan 0.000 0.433 645 D N 0.959 121.348 120.400 -0.017 0.000 2.123 645 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 645 D C 2.088 178.364 176.300 -0.040 0.000 0.976 645 D CA 0.980 54.965 54.000 -0.025 0.000 0.831 645 D CB -0.016 40.781 40.800 -0.005 0.000 0.974 645 D HN 0.282 nan 8.370 nan 0.000 0.469 646 K N 0.068 120.451 120.400 -0.029 0.000 1.988 646 K HA -0.190 4.129 4.320 -0.000 0.000 0.221 646 K C 0.588 177.128 176.600 -0.101 0.000 1.053 646 K CA 0.788 57.039 56.287 -0.060 0.000 0.959 646 K CB -0.700 31.770 32.500 -0.051 0.000 0.728 646 K HN 0.187 nan 8.250 nan 0.000 0.447 647 Y N 3.079 123.234 120.300 -0.242 0.000 2.813 647 Y HA -0.157 4.393 4.550 -0.000 0.000 0.394 647 Y C -0.063 175.648 175.900 -0.315 0.000 1.407 647 Y CA 0.597 58.497 58.100 -0.333 0.000 1.878 647 Y CB -1.100 37.026 38.460 -0.558 0.000 1.310 647 Y HN 0.298 nan 8.280 nan 0.000 0.470 648 D N 2.959 123.242 120.400 -0.195 0.000 2.793 648 D HA -0.339 4.301 4.640 -0.000 0.000 0.228 648 D C 0.875 177.084 176.300 -0.152 0.000 1.168 648 D CA 1.423 55.319 54.000 -0.173 0.000 0.650 648 D CB -0.683 40.003 40.800 -0.191 0.000 1.052 648 D HN 0.778 nan 8.370 nan 0.000 0.420 649 K N -1.846 118.478 120.400 -0.127 0.000 1.699 649 K HA -0.237 4.083 4.320 -0.000 0.000 0.127 649 K C 1.063 177.585 176.600 -0.131 0.000 1.157 649 K CA 2.040 58.264 56.287 -0.105 0.000 0.341 649 K CB -1.682 30.770 32.500 -0.079 0.000 0.645 649 K HN 0.351 nan 8.250 nan 0.000 0.848 650 G N 2.583 111.320 108.800 -0.105 0.000 3.343 650 G HA2 0.411 4.371 3.960 -0.000 0.000 0.264 650 G HA3 0.411 4.371 3.960 -0.000 0.000 0.264 650 G C 0.349 175.166 174.900 -0.139 0.000 0.884 650 G CA -0.133 44.903 45.100 -0.106 0.000 1.916 650 G HN 0.407 nan 8.290 nan 0.000 0.618 651 L N -1.040 120.043 121.223 -0.234 0.000 2.456 651 L HA 0.469 4.809 4.340 -0.000 0.000 0.272 651 L C 0.670 177.409 176.870 -0.218 0.000 1.189 651 L CA -0.579 54.104 54.840 -0.263 0.000 0.846 651 L CB 0.725 42.540 42.059 -0.407 0.000 1.111 651 L HN 0.191 nan 8.230 nan 0.000 0.475 652 R N 2.684 123.108 120.500 -0.126 0.000 2.507 652 R HA 0.177 4.517 4.340 -0.000 0.000 0.298 652 R C 1.376 177.659 176.300 -0.029 0.000 0.999 652 R CA 0.382 56.455 56.100 -0.045 0.000 1.082 652 R CB 0.742 31.033 30.300 -0.014 0.000 1.246 652 R HN 1.012 nan 8.270 nan 0.000 0.553 653 G N 0.454 109.211 108.800 -0.073 0.000 2.956 653 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.207 653 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.207 653 G C 0.027 175.054 174.900 0.212 0.000 1.162 653 G CA 0.241 45.342 45.100 0.001 0.000 0.796 653 G HN 0.010 nan 8.290 nan 0.000 0.527 654 F N -1.666 118.210 119.950 -0.122 0.000 2.509 654 F HA 0.611 5.138 4.527 -0.000 0.000 0.334 654 F C 0.793 176.550 175.800 -0.072 0.000 1.060 654 F CA -2.301 55.635 58.000 -0.107 0.000 0.997 654 F CB 1.107 40.135 39.000 0.048 0.000 1.271 654 F HN -0.088 nan 8.300 nan 0.000 0.488 655 Y N 0.267 120.766 120.300 0.331 0.000 2.222 655 Y HA 0.091 4.641 4.550 -0.000 0.000 0.290 655 Y C 1.124 177.215 175.900 0.319 0.000 1.123 655 Y CA 0.349 58.588 58.100 0.231 0.000 1.120 655 Y CB -0.564 37.980 38.460 0.139 0.000 1.060 655 Y HN 0.422 nan 8.280 nan 0.000 0.508 656 M N 0.636 120.619 119.600 0.637 0.000 2.232 656 M HA 0.174 4.653 4.480 -0.000 0.000 0.321 656 M C -0.078 176.460 176.300 0.397 0.000 1.101 656 M CA -0.243 55.361 55.300 0.506 0.000 1.181 656 M CB 0.174 33.044 32.600 0.449 0.000 1.432 656 M HN 0.099 nan 8.290 nan 0.000 0.457 657 N N 1.183 120.061 118.700 0.297 0.000 2.402 657 N HA 0.061 4.801 4.740 -0.000 0.000 0.252 657 N C -0.232 175.416 175.510 0.230 0.000 1.118 657 N CA -0.017 53.173 53.050 0.234 0.000 0.945 657 N CB 0.078 38.661 38.487 0.159 0.000 1.147 657 N HN 0.775 nan 8.380 nan 0.000 0.495 658 Y N 3.805 124.194 120.300 0.148 0.000 2.145 658 Y HA -0.099 4.451 4.550 -0.000 0.000 0.286 658 Y C 1.654 177.562 175.900 0.013 0.000 1.145 658 Y CA 1.522 59.689 58.100 0.111 0.000 1.148 658 Y CB 0.087 38.637 38.460 0.150 0.000 0.981 658 Y HN 0.579 nan 8.280 nan 0.000 0.507 659 M N 0.237 119.951 119.600 0.191 0.000 2.748 659 M HA -0.076 4.403 4.480 -0.000 0.000 0.241 659 M C 1.007 177.312 176.300 0.009 0.000 1.080 659 M CA 1.250 56.607 55.300 0.095 0.000 1.068 659 M CB -0.190 32.468 32.600 0.097 0.000 1.536 659 M HN 0.369 nan 8.290 nan 0.000 0.540 660 E N -1.154 119.035 120.200 -0.018 0.000 3.823 660 E HA 0.018 4.368 4.350 -0.000 0.000 0.225 660 E C -0.257 176.341 176.600 -0.004 0.000 1.257 660 E CA 0.345 56.746 56.400 0.002 0.000 1.684 660 E CB 0.521 30.246 29.700 0.042 0.000 1.550 660 E HN 0.370 nan 8.360 nan 0.000 0.709 661 D N 2.401 122.819 120.400 0.030 0.000 3.071 661 D HA 0.149 4.789 4.640 -0.000 0.000 0.259 661 D C 0.181 176.564 176.300 0.137 0.000 1.331 661 D CA -0.120 53.947 54.000 0.112 0.000 0.861 661 D CB -0.352 40.558 40.800 0.184 0.000 1.059 661 D HN 0.165 nan 8.370 nan 0.000 0.486 662 L N -3.321 117.816 121.223 -0.144 0.000 2.334 662 L HA 0.710 5.050 4.340 -0.000 0.000 0.270 662 L C -2.254 174.411 176.870 -0.341 0.000 1.018 662 L CA -2.402 52.199 54.840 -0.397 0.000 0.811 662 L CB 1.758 43.167 42.059 -1.084 0.000 1.271 662 L HN -0.349 nan 8.230 nan 0.000 0.443 663 P HA 0.283 nan 4.420 nan 0.000 0.249 663 P C 0.043 177.196 177.300 -0.245 0.000 1.544 663 P CA 0.040 62.991 63.100 -0.249 0.000 0.932 663 P CB 0.420 31.863 31.700 -0.428 0.000 1.524 664 G N -0.170 108.477 108.800 -0.255 0.000 2.550 664 G HA2 0.511 4.471 3.960 -0.000 0.000 0.293 664 G HA3 0.511 4.471 3.960 -0.000 0.000 0.293 664 G C -3.524 171.132 174.900 -0.407 0.000 1.402 664 G CA -1.242 43.465 45.100 -0.656 0.000 0.784 664 G HN -0.314 nan 8.290 nan 0.000 0.482 665 P HA 0.477 nan 4.420 nan 0.000 0.276 665 P C -0.399 176.951 177.300 0.084 0.000 1.244 665 P CA -0.432 62.614 63.100 -0.089 0.000 0.801 665 P CB 1.023 32.713 31.700 -0.016 0.000 1.006 666 I N 1.963 122.528 120.570 -0.008 0.000 2.312 666 I HA 0.266 4.436 4.170 -0.000 0.000 0.290 666 I C -0.248 175.864 176.117 -0.009 0.000 1.008 666 I CA -0.544 60.825 61.300 0.116 0.000 1.226 666 I CB 0.179 38.253 38.000 0.122 0.000 1.371 666 I HN 0.277 nan 8.210 nan 0.000 0.468 667 Y N 3.604 124.077 120.300 0.290 0.000 2.387 667 Y HA 0.282 4.831 4.550 -0.001 0.000 0.330 667 Y C 1.440 177.559 175.900 0.366 0.000 1.133 667 Y CA -0.393 57.878 58.100 0.286 0.000 1.152 667 Y CB 1.924 40.528 38.460 0.239 0.000 1.215 667 Y HN 0.604 nan 8.280 nan 0.000 0.466 668 T N -3.332 111.502 114.554 0.467 0.000 2.955 668 T HA 0.085 4.434 4.350 -0.000 0.000 0.251 668 T C 0.168 175.166 174.700 0.496 0.000 1.002 668 T CA -0.218 62.125 62.100 0.404 0.000 0.970 668 T CB 0.335 69.350 68.868 0.246 0.000 1.091 668 T HN 0.564 nan 8.240 nan 0.000 0.495 669 E N 2.910 123.367 120.200 0.430 0.000 2.202 669 E HA 0.312 4.661 4.350 -0.000 0.000 0.272 669 E C -2.538 174.126 176.600 0.107 0.000 0.951 669 E CA -2.236 54.358 56.400 0.324 0.000 0.813 669 E CB 2.471 32.358 29.700 0.310 0.000 1.151 669 E HN 0.015 nan 8.360 nan 0.000 0.398 670 P HA 0.153 nan 4.420 nan 0.000 0.266 670 P C 0.117 176.942 177.300 -0.793 0.000 1.381 670 P CA 0.071 62.660 63.100 -0.852 0.000 0.940 670 P CB -0.159 30.811 31.700 -1.215 0.000 1.435 671 Y N -0.027 120.172 120.300 -0.168 0.000 2.397 671 Y HA 0.212 4.761 4.550 -0.000 0.000 0.292 671 Y C 2.702 178.512 175.900 -0.150 0.000 1.115 671 Y CA 1.436 59.452 58.100 -0.139 0.000 1.208 671 Y CB -1.139 37.287 38.460 -0.056 0.000 1.046 671 Y HN -0.008 nan 8.280 nan 0.000 0.552 672 G N -0.118 108.677 108.800 -0.008 0.000 2.430 672 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 672 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 672 G C 1.668 176.267 174.900 -0.503 0.000 1.146 672 G CA 0.332 45.406 45.100 -0.044 0.000 0.793 672 G HN 0.345 nan 8.290 nan 0.000 0.537 673 L N 0.641 121.325 121.223 -0.899 0.000 1.970 673 L HA -0.076 4.263 4.340 -0.000 0.000 0.212 673 L C 3.232 179.669 176.870 -0.721 0.000 1.071 673 L CA 1.824 55.975 54.840 -1.148 0.000 0.751 673 L CB -0.478 41.014 42.059 -0.946 0.000 0.889 673 L HN 0.301 nan 8.230 nan 0.000 0.432 674 A N 0.364 122.852 122.820 -0.554 0.000 1.869 674 A HA -0.274 4.045 4.320 -0.000 0.000 0.218 674 A C 2.210 179.640 177.584 -0.255 0.000 1.203 674 A CA 2.325 54.129 52.037 -0.388 0.000 0.638 674 A CB -0.600 18.233 19.000 -0.278 0.000 0.831 674 A HN 0.474 nan 8.150 nan 0.000 0.450 675 K N -0.471 119.829 120.400 -0.165 0.000 2.009 675 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 675 K C 1.933 178.496 176.600 -0.062 0.000 1.049 675 K CA 1.712 57.955 56.287 -0.074 0.000 0.929 675 K CB -0.661 31.830 32.500 -0.015 0.000 0.714 675 K HN 0.666 nan 8.250 nan 0.000 0.440 676 E N 1.317 121.473 120.200 -0.074 0.000 2.130 676 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 676 E C 1.704 178.312 176.600 0.014 0.000 0.998 676 E CA 0.763 57.185 56.400 0.036 0.000 0.806 676 E CB -0.173 29.605 29.700 0.130 0.000 0.738 676 E HN 0.066 nan 8.360 nan 0.000 0.459 677 L N 0.478 121.576 121.223 -0.208 0.000 2.633 677 L HA 0.005 4.345 4.340 -0.000 0.000 0.235 677 L C 1.673 178.472 176.870 -0.119 0.000 1.163 677 L CA 1.391 56.035 54.840 -0.327 0.000 0.859 677 L CB -0.453 41.218 42.059 -0.647 0.000 0.973 677 L HN 0.015 nan 8.230 nan 0.000 0.451 678 K N -0.109 120.287 120.400 -0.006 0.000 2.167 678 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 678 K C 0.702 177.392 176.600 0.151 0.000 1.052 678 K CA 0.576 56.924 56.287 0.101 0.000 0.956 678 K CB 0.017 32.551 32.500 0.057 0.000 0.735 678 K HN 0.197 nan 8.250 nan 0.000 0.451 679 N N 0.810 119.585 118.700 0.125 0.000 2.851 679 N HA 0.102 4.842 4.740 -0.000 0.000 0.248 679 N C 0.359 175.965 175.510 0.160 0.000 1.221 679 N CA -0.084 53.045 53.050 0.132 0.000 0.847 679 N CB 0.185 38.732 38.487 0.099 0.000 1.150 679 N HN 0.049 nan 8.380 nan 0.000 0.507 680 L N 0.786 122.124 121.223 0.192 0.000 2.051 680 L HA -0.253 4.086 4.340 -0.000 0.000 0.214 680 L C 0.807 177.771 176.870 0.157 0.000 1.076 680 L CA 1.724 56.685 54.840 0.201 0.000 0.758 680 L CB -0.137 42.049 42.059 0.212 0.000 0.890 680 L HN 0.428 nan 8.230 nan 0.000 0.433 681 D N -0.594 119.880 120.400 0.123 0.000 2.219 681 D HA -0.193 4.446 4.640 -0.000 0.000 0.205 681 D C 2.080 178.433 176.300 0.089 0.000 0.970 681 D CA 0.925 54.981 54.000 0.093 0.000 0.851 681 D CB -0.084 40.759 40.800 0.071 0.000 0.943 681 D HN 0.285 nan 8.370 nan 0.000 0.488 682 K N 0.799 121.260 120.400 0.101 0.000 2.148 682 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 682 K C 1.447 178.121 176.600 0.124 0.000 1.050 682 K CA 0.913 57.258 56.287 0.097 0.000 0.942 682 K CB 0.241 32.800 32.500 0.099 0.000 0.724 682 K HN 0.073 nan 8.250 nan 0.000 0.446 683 V N 0.581 120.595 119.914 0.167 0.000 2.500 683 V HA -0.112 4.007 4.120 -0.000 0.000 0.243 683 V C 2.405 178.607 176.094 0.180 0.000 1.039 683 V CA 1.426 63.858 62.300 0.221 0.000 1.053 683 V CB -0.757 31.198 31.823 0.220 0.000 0.695 683 V HN 0.298 nan 8.190 nan 0.000 0.463 684 Q N 0.590 120.463 119.800 0.123 0.000 2.181 684 Q HA -0.230 4.110 4.340 -0.000 0.000 0.205 684 Q C 2.170 178.219 176.000 0.082 0.000 0.980 684 Q CA 2.002 57.858 55.803 0.089 0.000 0.862 684 Q CB -0.260 28.522 28.738 0.073 0.000 0.905 684 Q HN 0.731 nan 8.270 nan 0.000 0.429 685 Q N -0.831 119.014 119.800 0.075 0.000 2.107 685 Q HA -0.073 4.267 4.340 -0.000 0.000 0.195 685 Q C 1.984 177.995 176.000 0.018 0.000 0.964 685 Q CA 0.966 56.795 55.803 0.043 0.000 0.833 685 Q CB -0.085 28.674 28.738 0.034 0.000 0.910 685 Q HN 0.509 nan 8.270 nan 0.000 0.465 686 Q N -0.429 119.376 119.800 0.008 0.000 2.364 686 Q HA -0.167 4.173 4.340 -0.000 0.000 0.209 686 Q C 0.359 176.188 176.000 -0.285 0.000 0.977 686 Q CA 1.266 56.994 55.803 -0.124 0.000 0.885 686 Q CB 0.263 28.925 28.738 -0.127 0.000 0.941 686 Q HN 0.422 nan 8.270 nan 0.000 0.464 687 Y N -1.962 118.330 120.300 -0.015 0.000 2.563 687 Y HA 0.076 4.626 4.550 -0.000 0.000 0.250 687 Y C 1.738 177.627 175.900 -0.019 0.000 1.126 687 Y CA -0.257 57.825 58.100 -0.030 0.000 1.231 687 Y CB 0.654 39.070 38.460 -0.073 0.000 1.288 687 Y HN 0.084 nan 8.280 nan 0.000 0.537 688 Q N 1.414 121.279 119.800 0.108 0.000 2.133 688 Q HA -0.243 4.096 4.340 -0.000 0.000 0.208 688 Q C 1.704 177.746 176.000 0.070 0.000 0.991 688 Q CA 2.303 58.148 55.803 0.070 0.000 0.867 688 Q CB 0.020 28.780 28.738 0.037 0.000 0.911 688 Q HN 0.478 nan 8.270 nan 0.000 0.417 689 E N -0.107 120.125 120.200 0.053 0.000 2.012 689 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 689 E C 2.006 178.663 176.600 0.096 0.000 1.007 689 E CA 1.486 57.918 56.400 0.053 0.000 0.816 689 E CB -0.137 29.575 29.700 0.020 0.000 0.762 689 E HN 0.361 nan 8.360 nan 0.000 0.451 690 K N 0.408 120.886 120.400 0.130 0.000 2.152 690 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 690 K C 2.248 178.956 176.600 0.180 0.000 1.048 690 K CA 0.848 57.235 56.287 0.167 0.000 0.933 690 K CB -0.208 32.425 32.500 0.222 0.000 0.721 690 K HN 0.195 nan 8.250 nan 0.000 0.447 691 I N 1.475 122.135 120.570 0.150 0.000 2.163 691 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 691 I C 1.905 178.161 176.117 0.231 0.000 1.085 691 I CA 1.341 62.728 61.300 0.144 0.000 1.347 691 I CB -0.319 37.729 38.000 0.080 0.000 1.044 691 I HN 0.147 nan 8.210 nan 0.000 0.408 692 D N 0.919 121.416 120.400 0.163 0.000 2.117 692 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 692 D C 2.253 178.687 176.300 0.222 0.000 0.982 692 D CA 1.534 55.628 54.000 0.157 0.000 0.828 692 D CB -0.135 40.707 40.800 0.069 0.000 0.967 692 D HN 0.329 nan 8.370 nan 0.000 0.464 693 A N 0.525 123.458 122.820 0.189 0.000 1.908 693 A HA -0.202 4.117 4.320 -0.000 0.000 0.218 693 A C 2.147 179.860 177.584 0.215 0.000 1.181 693 A CA 1.126 53.261 52.037 0.163 0.000 0.627 693 A CB -1.062 18.018 19.000 0.133 0.000 0.818 693 A HN 0.247 nan 8.150 nan 0.000 0.445 694 F N -0.909 119.140 119.950 0.166 0.000 2.069 694 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 694 F C 2.205 178.178 175.800 0.287 0.000 1.113 694 F CA 2.152 60.311 58.000 0.265 0.000 1.214 694 F CB -0.632 38.503 39.000 0.226 0.000 0.978 694 F HN 0.406 nan 8.300 nan 0.000 0.474 695 Y N 1.059 121.552 120.300 0.323 0.000 2.193 695 Y HA -0.289 4.260 4.550 -0.000 0.000 0.285 695 Y C 2.077 178.001 175.900 0.040 0.000 1.166 695 Y CA 2.065 60.275 58.100 0.183 0.000 1.181 695 Y CB -0.578 37.971 38.460 0.149 0.000 0.976 695 Y HN 0.101 nan 8.280 nan 0.000 0.520 696 D N -0.086 120.407 120.400 0.155 0.000 2.103 696 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 696 D C 2.199 178.364 176.300 -0.225 0.000 0.978 696 D CA 1.343 55.342 54.000 -0.002 0.000 0.829 696 D CB -0.426 40.409 40.800 0.059 0.000 0.981 696 D HN 0.349 nan 8.370 nan 0.000 0.464 697 R N -0.822 119.474 120.500 -0.339 0.000 2.120 697 R HA -0.084 4.255 4.340 -0.000 0.000 0.234 697 R C 1.062 176.807 176.300 -0.925 0.000 1.123 697 R CA 1.164 56.833 56.100 -0.719 0.000 0.975 697 R CB 0.012 29.675 30.300 -1.063 0.000 0.866 697 R HN 0.161 nan 8.270 nan 0.000 0.446 698 F N -3.265 116.435 119.950 -0.417 0.000 2.831 698 F HA 0.208 4.734 4.527 -0.000 0.000 0.334 698 F C 1.023 176.616 175.800 -0.345 0.000 1.071 698 F CA -0.496 57.242 58.000 -0.436 0.000 1.172 698 F CB 0.927 39.570 39.000 -0.594 0.000 1.054 698 F HN -0.011 nan 8.300 nan 0.000 0.572 699 C N -0.770 118.345 119.300 -0.307 0.000 3.785 699 C HA 0.151 4.611 4.460 -0.000 0.000 0.312 699 C C 1.671 176.292 174.990 -0.616 0.000 1.566 699 C CA 0.063 58.841 59.018 -0.400 0.000 1.837 699 C CB -0.946 26.551 27.740 -0.405 0.000 2.826 699 C HN 0.325 nan 8.230 nan 0.000 0.667 700 S N 0.363 115.709 115.700 -0.589 0.000 2.767 700 S HA 0.279 4.749 4.470 -0.000 0.000 0.253 700 S C 0.455 174.946 174.600 -0.182 0.000 1.082 700 S CA 0.055 58.018 58.200 -0.396 0.000 1.148 700 S CB -0.446 62.614 63.200 -0.233 0.000 0.808 700 S HN 0.344 nan 8.310 nan 0.000 0.466 701 V N -0.403 119.410 119.914 -0.169 0.000 3.392 701 V HA 0.244 4.364 4.120 -0.000 0.000 0.294 701 V C -0.804 175.236 176.094 -0.091 0.000 1.561 701 V CA -0.320 61.908 62.300 -0.120 0.000 1.056 701 V CB 0.273 32.010 31.823 -0.142 0.000 0.882 701 V HN 0.353 nan 8.190 nan 0.000 0.440 702 D N 1.749 122.111 120.400 -0.064 0.000 2.456 702 D HA 0.274 4.914 4.640 -0.000 0.000 0.219 702 D C 1.152 177.461 176.300 0.016 0.000 1.126 702 D CA -0.085 53.904 54.000 -0.019 0.000 0.890 702 D CB 0.448 41.258 40.800 0.015 0.000 1.025 702 D HN 0.065 nan 8.370 nan 0.000 0.511 703 N N 2.107 120.812 118.700 0.007 0.000 2.289 703 N HA -0.115 4.625 4.740 -0.000 0.000 0.184 703 N C 1.538 177.076 175.510 0.048 0.000 1.016 703 N CA 1.039 54.105 53.050 0.027 0.000 0.872 703 N CB 0.250 38.748 38.487 0.019 0.000 0.973 703 N HN 0.636 nan 8.380 nan 0.000 0.433 704 G N 0.783 109.615 108.800 0.053 0.000 2.175 704 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 704 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 704 G C 0.623 175.564 174.900 0.067 0.000 0.982 704 G CA 0.308 45.451 45.100 0.072 0.000 0.641 704 G HN 0.395 nan 8.290 nan 0.000 0.527 705 K N 0.169 120.597 120.400 0.047 0.000 2.455 705 K HA 0.622 4.942 4.320 -0.000 0.000 0.206 705 K C 2.237 178.850 176.600 0.021 0.000 1.027 705 K CA 0.398 56.704 56.287 0.031 0.000 1.113 705 K CB 0.736 33.258 32.500 0.037 0.000 0.850 705 K HN 0.353 nan 8.250 nan 0.000 0.503 706 A N 1.503 124.341 122.820 0.031 0.000 1.883 706 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 706 A C 2.144 179.757 177.584 0.048 0.000 1.186 706 A CA 2.128 54.185 52.037 0.033 0.000 0.624 706 A CB -0.446 18.578 19.000 0.040 0.000 0.822 706 A HN 0.280 nan 8.150 nan 0.000 0.444 707 S N -0.270 115.450 115.700 0.033 0.000 2.402 707 S HA -0.205 4.264 4.470 -0.000 0.000 0.229 707 S C 2.023 176.437 174.600 -0.310 0.000 1.021 707 S CA 1.245 59.455 58.200 0.016 0.000 0.974 707 S CB -0.401 62.894 63.200 0.158 0.000 0.800 707 S HN 0.783 nan 8.310 nan 0.000 0.484 708 Q N 0.463 119.930 119.800 -0.555 0.000 2.084 708 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 708 Q C 1.972 177.751 176.000 -0.368 0.000 0.978 708 Q CA 1.292 56.470 55.803 -1.041 0.000 0.844 708 Q CB -0.425 27.968 28.738 -0.574 0.000 0.898 708 Q HN 0.632 nan 8.270 nan 0.000 0.426 709 Y N 0.839 121.005 120.300 -0.223 0.000 2.053 709 Y HA -0.314 4.236 4.550 -0.000 0.000 0.277 709 Y C 2.114 177.958 175.900 -0.094 0.000 1.159 709 Y CA 1.941 59.972 58.100 -0.114 0.000 1.125 709 Y CB -0.154 38.255 38.460 -0.085 0.000 0.969 709 Y HN 0.182 nan 8.280 nan 0.000 0.492 710 I N 0.272 120.941 120.570 0.164 0.000 2.099 710 I HA -0.300 3.870 4.170 -0.000 0.000 0.239 710 I C 2.776 178.924 176.117 0.052 0.000 1.066 710 I CA 1.779 63.131 61.300 0.086 0.000 1.324 710 I CB -2.096 35.968 38.000 0.107 0.000 1.037 710 I HN 0.443 nan 8.210 nan 0.000 0.401 711 G N 0.777 109.651 108.800 0.122 0.000 2.547 711 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.221 711 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.221 711 G C 1.283 176.353 174.900 0.283 0.000 1.140 711 G CA 1.358 46.675 45.100 0.362 0.000 0.760 711 G HN 0.365 nan 8.290 nan 0.000 0.583 712 D N -0.421 120.076 120.400 0.162 0.000 2.249 712 D HA 0.014 4.653 4.640 -0.000 0.000 0.205 712 D C 2.347 178.640 176.300 -0.012 0.000 0.962 712 D CA 0.135 54.213 54.000 0.130 0.000 0.860 712 D CB -0.129 40.701 40.800 0.050 0.000 0.955 712 D HN 0.274 nan 8.370 nan 0.000 0.505 713 L N 0.583 121.718 121.223 -0.147 0.000 2.093 713 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 713 L C 1.956 178.741 176.870 -0.141 0.000 1.085 713 L CA 1.202 55.929 54.840 -0.190 0.000 0.755 713 L CB -0.340 41.545 42.059 -0.290 0.000 0.904 713 L HN -0.099 nan 8.230 nan 0.000 0.435 714 I N -1.021 119.443 120.570 -0.177 0.000 2.179 714 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 714 I C 2.515 178.557 176.117 -0.124 0.000 1.088 714 I CA 1.602 62.703 61.300 -0.331 0.000 1.357 714 I CB -0.375 37.401 38.000 -0.374 0.000 1.051 714 I HN 0.429 nan 8.210 nan 0.000 0.409 715 H N 1.184 120.145 119.070 -0.182 0.000 2.289 715 H HA -0.260 4.296 4.556 -0.000 0.000 0.296 715 H C 2.281 177.584 175.328 -0.042 0.000 1.091 715 H CA 2.317 58.260 56.048 -0.175 0.000 1.274 715 H CB -0.109 29.448 29.762 -0.342 0.000 1.364 715 H HN 0.111 nan 8.280 nan 0.000 0.490 716 K N -0.192 120.192 120.400 -0.027 0.000 2.020 716 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 716 K C 1.730 178.296 176.600 -0.056 0.000 1.050 716 K CA 2.158 58.412 56.287 -0.055 0.000 0.929 716 K CB -0.217 32.279 32.500 -0.008 0.000 0.714 716 K HN 0.349 nan 8.250 nan 0.000 0.443 717 D N 0.551 120.953 120.400 0.004 0.000 2.149 717 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 717 D C 1.580 177.883 176.300 0.004 0.000 0.990 717 D CA 1.409 55.449 54.000 0.067 0.000 0.839 717 D CB -0.116 40.844 40.800 0.265 0.000 0.948 717 D HN 0.540 nan 8.370 nan 0.000 0.460 718 I N -2.251 118.297 120.570 -0.037 0.000 3.806 718 I HA 0.138 4.307 4.170 -0.000 0.000 0.321 718 I C 1.209 177.241 176.117 -0.142 0.000 1.315 718 I CA 0.098 61.325 61.300 -0.122 0.000 1.148 718 I CB 0.208 38.070 38.000 -0.230 0.000 1.028 718 I HN -0.200 nan 8.210 nan 0.000 0.415 719 K N 0.934 121.245 120.400 -0.148 0.000 2.141 719 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 719 K C 1.731 178.292 176.600 -0.065 0.000 1.045 719 K CA 0.740 56.956 56.287 -0.119 0.000 0.971 719 K CB 0.169 32.580 32.500 -0.148 0.000 0.795 719 K HN 0.402 nan 8.250 nan 0.000 0.459 720 E N 1.237 121.404 120.200 -0.056 0.000 2.072 720 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 720 E C 1.766 178.339 176.600 -0.045 0.000 0.985 720 E CA 1.064 57.441 56.400 -0.038 0.000 0.801 720 E CB -0.111 29.572 29.700 -0.028 0.000 0.750 720 E HN 0.367 nan 8.360 nan 0.000 0.452 721 Q N 0.132 119.895 119.800 -0.061 0.000 2.541 721 Q HA -0.048 4.291 4.340 -0.000 0.000 0.215 721 Q C 0.038 176.002 176.000 -0.061 0.000 0.977 721 Q CA 0.198 55.957 55.803 -0.073 0.000 0.934 721 Q CB 0.130 28.803 28.738 -0.109 0.000 0.988 721 Q HN 0.028 nan 8.270 nan 0.000 0.521 722 L N 1.576 122.769 121.223 -0.049 0.000 2.512 722 L HA 0.293 4.633 4.340 -0.000 0.000 0.247 722 L C -0.517 176.342 176.870 -0.018 0.000 1.204 722 L CA 0.585 55.407 54.840 -0.029 0.000 1.153 722 L CB -0.279 41.770 42.059 -0.017 0.000 1.415 722 L HN 0.048 nan 8.230 nan 0.000 0.406 723 E N 0.000 120.188 120.200 -0.020 0.000 2.725 723 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 723 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 723 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 723 E HN 0.000 nan 8.360 nan 0.000 0.440