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 3l7k_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 0.000 177.627 177.584 0.072 0.000 1.274 313 A CA 0.000 52.047 52.037 0.016 0.000 0.836 313 A CB 0.000 19.048 19.000 0.080 0.000 0.831 314 F N 1.484 121.413 119.950 -0.035 0.000 2.449 314 F HA 0.886 5.413 4.527 -0.000 0.000 0.342 314 F C -0.428 175.355 175.800 -0.029 0.000 1.127 314 F CA -1.322 56.663 58.000 -0.025 0.000 0.975 314 F CB 0.824 39.809 39.000 -0.024 0.000 1.146 314 F HN -0.096 nan 8.300 nan 0.000 0.444 315 K N 2.798 123.268 120.400 0.117 0.000 2.154 315 K HA 0.386 4.706 4.320 -0.000 0.000 0.264 315 K C 0.532 177.234 176.600 0.169 0.000 1.008 315 K CA -0.754 55.562 56.287 0.049 0.000 0.937 315 K CB 1.610 34.131 32.500 0.035 0.000 1.002 315 K HN 0.609 nan 8.250 nan 0.000 0.469 316 V N 1.555 121.530 119.914 0.102 0.000 2.407 316 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 316 V C 1.148 177.367 176.094 0.208 0.000 1.055 316 V CA 1.819 64.222 62.300 0.171 0.000 1.049 316 V CB -0.408 31.468 31.823 0.087 0.000 0.662 316 V HN 0.666 nan 8.190 nan 0.000 0.455 317 N N -0.240 118.537 118.700 0.127 0.000 2.207 317 N HA -0.141 4.598 4.740 -0.000 0.000 0.182 317 N C 1.790 177.355 175.510 0.091 0.000 1.020 317 N CA 1.373 54.477 53.050 0.090 0.000 0.858 317 N CB -0.349 38.163 38.487 0.043 0.000 0.991 317 N HN 0.583 nan 8.380 nan 0.000 0.427 318 Q N -0.256 119.609 119.800 0.108 0.000 2.224 318 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 318 Q C 1.699 177.778 176.000 0.131 0.000 0.970 318 Q CA 0.940 56.796 55.803 0.088 0.000 0.865 318 Q CB -0.316 28.474 28.738 0.086 0.000 0.922 318 Q HN 0.319 nan 8.270 nan 0.000 0.445 319 F N 0.661 120.647 119.950 0.060 0.000 2.146 319 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 319 F C 1.821 177.620 175.800 -0.001 0.000 1.096 319 F CA 1.490 59.503 58.000 0.022 0.000 1.275 319 F CB -0.127 38.933 39.000 0.099 0.000 1.008 319 F HN 0.019 nan 8.300 nan 0.000 0.480 320 R N 0.636 121.100 120.500 -0.059 0.000 2.083 320 R HA -0.153 4.186 4.340 -0.000 0.000 0.237 320 R C 2.181 178.383 176.300 -0.163 0.000 1.137 320 R CA 1.805 57.811 56.100 -0.158 0.000 0.951 320 R CB -0.545 29.745 30.300 -0.017 0.000 0.851 320 R HN 0.344 nan 8.270 nan 0.000 0.434 321 K N 0.041 120.387 120.400 -0.090 0.000 2.002 321 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 321 K C 2.245 178.791 176.600 -0.091 0.000 1.048 321 K CA 1.742 57.984 56.287 -0.076 0.000 0.930 321 K CB -0.395 32.069 32.500 -0.060 0.000 0.714 321 K HN 0.086 nan 8.250 nan 0.000 0.438 322 T N 2.203 116.689 114.554 -0.113 0.000 2.620 322 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 322 T C 1.804 176.418 174.700 -0.142 0.000 1.044 322 T CA 1.457 63.491 62.100 -0.110 0.000 1.161 322 T CB -0.277 68.527 68.868 -0.106 0.000 0.862 322 T HN 0.010 nan 8.240 nan 0.000 0.438 323 L N 0.567 121.606 121.223 -0.307 0.000 2.141 323 L HA 0.069 4.409 4.340 -0.000 0.000 0.209 323 L C 2.508 179.281 176.870 -0.162 0.000 1.094 323 L CA 1.492 56.156 54.840 -0.293 0.000 0.763 323 L CB -0.652 41.115 42.059 -0.487 0.000 0.908 323 L HN 0.144 nan 8.230 nan 0.000 0.437 324 R N -1.565 118.859 120.500 -0.126 0.000 2.070 324 R HA -0.235 4.105 4.340 -0.000 0.000 0.233 324 R C 2.398 178.672 176.300 -0.045 0.000 1.137 324 R CA 1.667 57.721 56.100 -0.076 0.000 0.945 324 R CB -0.315 29.952 30.300 -0.054 0.000 0.845 324 R HN 0.415 nan 8.270 nan 0.000 0.430 325 H N -0.340 118.667 119.070 -0.106 0.000 2.422 325 H HA -0.072 4.484 4.556 -0.000 0.000 0.298 325 H C 1.761 177.041 175.328 -0.078 0.000 1.098 325 H CA 1.829 57.824 56.048 -0.088 0.000 1.315 325 H CB 0.054 29.767 29.762 -0.083 0.000 1.382 325 H HN 0.034 nan 8.280 nan 0.000 0.523 326 V N 0.660 120.549 119.914 -0.041 0.000 2.295 326 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 326 V C 2.480 178.503 176.094 -0.119 0.000 1.049 326 V CA 2.248 64.500 62.300 -0.080 0.000 1.024 326 V CB -0.558 31.227 31.823 -0.063 0.000 0.648 326 V HN 0.432 nan 8.190 nan 0.000 0.447 327 K N 0.152 120.486 120.400 -0.110 0.000 2.097 327 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 327 K C 2.012 178.540 176.600 -0.120 0.000 1.049 327 K CA 1.791 58.018 56.287 -0.100 0.000 0.933 327 K CB -0.154 32.295 32.500 -0.085 0.000 0.717 327 K HN 0.432 nan 8.250 nan 0.000 0.442 328 N N 0.758 119.359 118.700 -0.166 0.000 2.188 328 N HA -0.119 4.621 4.740 -0.000 0.000 0.184 328 N C 1.733 177.121 175.510 -0.205 0.000 1.018 328 N CA 0.999 53.939 53.050 -0.185 0.000 0.858 328 N CB -0.156 38.200 38.487 -0.218 0.000 0.989 328 N HN 0.136 nan 8.380 nan 0.000 0.426 329 I N 0.299 120.702 120.570 -0.277 0.000 2.202 329 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 329 I C 2.110 178.155 176.117 -0.120 0.000 1.091 329 I CA 0.653 61.824 61.300 -0.214 0.000 1.368 329 I CB -0.379 37.483 38.000 -0.229 0.000 1.058 329 I HN -0.126 nan 8.210 nan 0.000 0.410 330 V N 0.247 120.099 119.914 -0.103 0.000 2.427 330 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 330 V C 2.080 178.139 176.094 -0.059 0.000 1.051 330 V CA 1.398 63.657 62.300 -0.067 0.000 1.048 330 V CB -0.519 31.270 31.823 -0.057 0.000 0.666 330 V HN 0.345 nan 8.190 nan 0.000 0.456 331 L N -0.557 120.625 121.223 -0.068 0.000 2.591 331 L HA 0.214 4.554 4.340 -0.000 0.000 0.228 331 L C 0.889 177.727 176.870 -0.053 0.000 1.133 331 L CA 0.167 54.974 54.840 -0.055 0.000 0.880 331 L CB -0.244 41.781 42.059 -0.055 0.000 1.033 331 L HN 0.350 nan 8.230 nan 0.000 0.450 332 R N 1.163 121.625 120.500 -0.062 0.000 3.336 332 R HA -0.126 4.213 4.340 -0.000 0.000 0.260 332 R C -0.233 176.036 176.300 -0.051 0.000 1.032 332 R CA 0.327 56.395 56.100 -0.053 0.000 0.693 332 R CB -1.122 29.155 30.300 -0.037 0.000 1.134 332 R HN 0.323 nan 8.270 nan 0.000 0.433 333 R N 1.082 121.542 120.500 -0.067 0.000 2.459 333 R HA 0.125 4.465 4.340 -0.000 0.000 0.281 333 R C 1.300 177.567 176.300 -0.055 0.000 1.050 333 R CA -0.503 55.560 56.100 -0.060 0.000 1.055 333 R CB 0.851 31.108 30.300 -0.072 0.000 1.045 333 R HN 0.142 nan 8.270 nan 0.000 0.495 334 K N 1.672 122.047 120.400 -0.041 0.000 2.211 334 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 334 K C 0.600 177.184 176.600 -0.028 0.000 1.050 334 K CA 1.070 57.341 56.287 -0.027 0.000 0.945 334 K CB 0.231 32.718 32.500 -0.022 0.000 0.732 334 K HN 0.329 nan 8.250 nan 0.000 0.451 335 N N 1.806 120.474 118.700 -0.053 0.000 2.573 335 N HA -0.143 4.597 4.740 -0.000 0.000 0.187 335 N C 1.318 176.783 175.510 -0.075 0.000 1.107 335 N CA 0.701 53.708 53.050 -0.072 0.000 0.918 335 N CB -0.030 38.400 38.487 -0.095 0.000 0.966 335 N HN 0.372 nan 8.380 nan 0.000 0.448 336 K N 0.802 121.158 120.400 -0.073 0.000 2.160 336 K HA -0.153 4.166 4.320 -0.000 0.000 0.206 336 K C 0.793 177.395 176.600 0.002 0.000 1.047 336 K CA 1.167 57.399 56.287 -0.092 0.000 0.930 336 K CB 0.003 32.427 32.500 -0.127 0.000 0.720 336 K HN 0.032 nan 8.250 nan 0.000 0.450 337 E N 0.891 121.092 120.200 0.001 0.000 2.268 337 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 337 E C 2.021 178.465 176.600 -0.259 0.000 0.995 337 E CA 0.965 57.371 56.400 0.010 0.000 0.836 337 E CB -0.087 29.709 29.700 0.159 0.000 0.763 337 E HN 0.470 nan 8.360 nan 0.000 0.491 338 R N 0.748 121.055 120.500 -0.323 0.000 2.075 338 R HA -0.036 4.304 4.340 -0.000 0.000 0.220 338 R C 2.459 178.659 176.300 -0.166 0.000 1.118 338 R CA 1.268 57.052 56.100 -0.526 0.000 0.986 338 R CB 0.019 30.115 30.300 -0.341 0.000 0.884 338 R HN 0.124 nan 8.270 nan 0.000 0.439 339 S N 0.888 116.576 115.700 -0.020 0.000 2.382 339 S HA -0.188 4.282 4.470 -0.000 0.000 0.228 339 S C 1.900 176.544 174.600 0.073 0.000 1.027 339 S CA 1.136 59.403 58.200 0.111 0.000 0.991 339 S CB -0.501 62.844 63.200 0.243 0.000 0.823 339 S HN 0.295 nan 8.310 nan 0.000 0.469 340 L N 0.803 122.081 121.223 0.093 0.000 1.988 340 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 340 L C 2.391 179.182 176.870 -0.131 0.000 1.071 340 L CA 1.826 56.557 54.840 -0.182 0.000 0.744 340 L CB -0.963 41.105 42.059 0.016 0.000 0.893 340 L HN 0.350 nan 8.230 nan 0.000 0.433 341 Y N 0.123 120.300 120.300 -0.204 0.000 2.219 341 Y HA -0.352 4.198 4.550 -0.000 0.000 0.283 341 Y C 2.127 177.963 175.900 -0.107 0.000 1.191 341 Y CA 2.254 60.250 58.100 -0.174 0.000 1.199 341 Y CB -0.492 37.743 38.460 -0.375 0.000 0.972 341 Y HN 0.437 nan 8.280 nan 0.000 0.527 342 D N -0.546 119.657 120.400 -0.327 0.000 2.183 342 D HA -0.084 4.556 4.640 -0.000 0.000 0.205 342 D C 2.099 178.234 176.300 -0.275 0.000 0.962 342 D CA 1.112 54.902 54.000 -0.351 0.000 0.849 342 D CB -0.167 40.555 40.800 -0.130 0.000 0.978 342 D HN 0.460 nan 8.370 nan 0.000 0.488 343 L N 0.045 121.129 121.223 -0.231 0.000 2.027 343 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 343 L C 2.500 179.262 176.870 -0.180 0.000 1.074 343 L CA 1.655 56.378 54.840 -0.195 0.000 0.745 343 L CB -0.733 41.184 42.059 -0.237 0.000 0.898 343 L HN 0.149 nan 8.230 nan 0.000 0.433 344 T N -3.972 110.466 114.554 -0.193 0.000 3.113 344 T HA -0.060 4.290 4.350 -0.000 0.000 0.256 344 T C 0.608 175.225 174.700 -0.138 0.000 1.131 344 T CA -0.174 61.846 62.100 -0.133 0.000 1.074 344 T CB -0.382 68.435 68.868 -0.086 0.000 0.944 344 T HN 0.032 nan 8.240 nan 0.000 0.516 345 D N 2.664 122.916 120.400 -0.247 0.000 2.371 345 D HA 0.284 4.924 4.640 -0.000 0.000 0.256 345 D C -0.124 176.099 176.300 -0.128 0.000 1.193 345 D CA -0.059 53.797 54.000 -0.239 0.000 0.881 345 D CB 0.516 41.015 40.800 -0.502 0.000 1.143 345 D HN 0.662 nan 8.370 nan 0.000 0.473 346 K N 1.738 122.101 120.400 -0.061 0.000 2.551 346 K HA 0.284 4.604 4.320 -0.000 0.000 0.269 346 K C 0.330 176.919 176.600 -0.018 0.000 0.949 346 K CA -0.792 55.470 56.287 -0.041 0.000 0.849 346 K CB 1.187 33.665 32.500 -0.037 0.000 1.411 346 K HN 0.078 nan 8.250 nan 0.000 0.432 347 E N 0.591 120.778 120.200 -0.022 0.000 2.171 347 E HA -0.203 4.146 4.350 -0.000 0.000 0.197 347 E C 0.465 177.059 176.600 -0.010 0.000 0.997 347 E CA 1.724 58.112 56.400 -0.019 0.000 0.810 347 E CB 0.069 29.752 29.700 -0.028 0.000 0.738 347 E HN 0.536 nan 8.360 nan 0.000 0.467 348 D N -0.632 119.764 120.400 -0.008 0.000 2.378 348 D HA -0.044 4.595 4.640 -0.000 0.000 0.227 348 D C 0.738 177.042 176.300 0.007 0.000 1.012 348 D CA 0.437 54.436 54.000 -0.003 0.000 0.905 348 D CB -0.194 40.604 40.800 -0.004 0.000 0.895 348 D HN 0.266 nan 8.370 nan 0.000 0.532 349 N N -0.875 117.834 118.700 0.016 0.000 2.446 349 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 349 N C -0.092 175.441 175.510 0.038 0.000 1.054 349 N CA -0.078 52.992 53.050 0.033 0.000 0.905 349 N CB 0.820 39.339 38.487 0.052 0.000 0.973 349 N HN -0.080 nan 8.380 nan 0.000 0.448 350 V N 2.218 122.148 119.914 0.028 0.000 2.508 350 V HA 0.063 4.183 4.120 -0.000 0.000 0.281 350 V C 0.083 176.186 176.094 0.015 0.000 1.041 350 V CA 0.062 62.378 62.300 0.026 0.000 1.016 350 V CB 0.912 32.740 31.823 0.009 0.000 0.984 350 V HN 0.105 nan 8.190 nan 0.000 0.478 351 K N 6.438 126.847 120.400 0.015 0.000 2.299 351 K HA 0.310 4.630 4.320 -0.000 0.000 0.268 351 K C -1.922 174.669 176.600 -0.015 0.000 1.075 351 K CA -1.588 54.701 56.287 0.003 0.000 0.936 351 K CB 1.307 33.811 32.500 0.007 0.000 1.228 351 K HN 0.338 nan 8.250 nan 0.000 0.454 352 P HA -0.266 nan 4.420 nan 0.000 0.218 352 P C 0.007 177.230 177.300 -0.128 0.000 1.147 352 P CA 1.434 64.507 63.100 -0.046 0.000 0.827 352 P CB 0.113 31.790 31.700 -0.038 0.000 0.778 353 K N -2.276 118.048 120.400 -0.126 0.000 2.576 353 K HA 0.249 4.569 4.320 -0.000 0.000 0.209 353 K C -0.343 176.136 176.600 -0.201 0.000 1.049 353 K CA -0.133 55.998 56.287 -0.260 0.000 1.140 353 K CB -0.203 32.283 32.500 -0.024 0.000 0.871 353 K HN -0.160 nan 8.250 nan 0.000 0.479 354 T N 2.278 116.756 114.554 -0.126 0.000 2.758 354 T HA 0.467 4.817 4.350 -0.000 0.000 0.285 354 T C -0.320 174.341 174.700 -0.065 0.000 0.981 354 T CA -0.503 61.544 62.100 -0.088 0.000 0.965 354 T CB 0.867 69.714 68.868 -0.036 0.000 0.927 354 T HN 0.181 nan 8.240 nan 0.000 0.448 355 I N 3.434 123.979 120.570 -0.043 0.000 2.465 355 I HA 0.519 4.689 4.170 -0.000 0.000 0.291 355 I C -0.180 175.983 176.117 0.077 0.000 1.014 355 I CA -1.412 59.920 61.300 0.054 0.000 1.093 355 I CB 1.981 40.087 38.000 0.178 0.000 1.267 355 I HN 0.324 nan 8.210 nan 0.000 0.431 356 V N 2.478 122.305 119.914 -0.145 0.000 2.483 356 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 356 V C -0.777 175.020 176.094 -0.495 0.000 1.035 356 V CA -0.652 61.441 62.300 -0.346 0.000 0.896 356 V CB 1.256 32.563 31.823 -0.859 0.000 0.986 356 V HN 0.459 nan 8.190 nan 0.000 0.447 357 F N 2.074 121.560 119.950 -0.774 0.000 2.469 357 F HA 0.737 5.264 4.527 -0.000 0.000 0.332 357 F C 0.270 175.392 175.800 -1.130 0.000 1.103 357 F CA -0.319 56.991 58.000 -1.149 0.000 0.979 357 F CB 1.981 39.692 39.000 -2.148 0.000 1.137 357 F HN 0.721 nan 8.300 nan 0.000 0.463 358 E N 1.645 121.476 120.200 -0.615 0.000 2.331 358 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 358 E C -1.601 174.870 176.600 -0.215 0.000 0.895 358 E CA -0.668 55.524 56.400 -0.347 0.000 0.753 358 E CB 2.003 31.614 29.700 -0.149 0.000 1.216 358 E HN 0.575 nan 8.360 nan 0.000 0.434 359 S N 2.881 118.579 115.700 -0.004 0.000 2.526 359 S HA 0.503 4.973 4.470 -0.000 0.000 0.293 359 S C -0.598 174.012 174.600 0.016 0.000 1.092 359 S CA -0.578 57.579 58.200 -0.073 0.000 0.980 359 S CB 0.325 63.545 63.200 0.033 0.000 1.048 359 S HN 0.569 nan 8.310 nan 0.000 0.483 360 F N 1.527 121.493 119.950 0.026 0.000 2.446 360 F HA -0.092 4.435 4.527 -0.000 0.000 0.184 360 F C 1.685 177.495 175.800 0.017 0.000 1.033 360 F CA 1.084 59.085 58.000 0.001 0.000 0.845 360 F CB -1.833 37.165 39.000 -0.003 0.000 0.779 360 F HN 1.354 nan 8.300 nan 0.000 0.829 361 G N 0.452 109.311 108.800 0.099 0.000 2.380 361 G HA2 0.114 4.073 3.960 -0.000 0.000 0.298 361 G HA3 0.114 4.073 3.960 -0.000 0.000 0.298 361 G C 1.275 176.214 174.900 0.066 0.000 0.989 361 G CA 1.171 46.305 45.100 0.056 0.000 0.836 361 G HN 2.490 nan 8.290 nan 0.000 0.511 362 G N -0.745 108.120 108.800 0.109 0.000 2.149 362 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.235 362 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.235 362 G C 0.901 175.962 174.900 0.269 0.000 1.018 362 G CA 1.196 46.388 45.100 0.153 0.000 0.728 362 G HN 1.777 nan 8.290 nan 0.000 0.508 363 K N -1.167 119.388 120.400 0.258 0.000 2.356 363 K HA 0.300 4.620 4.320 -0.000 0.000 0.195 363 K C 0.689 177.438 176.600 0.248 0.000 1.037 363 K CA 0.721 57.125 56.287 0.196 0.000 1.014 363 K CB 0.357 32.914 32.500 0.095 0.000 0.815 363 K HN 0.275 nan 8.250 nan 0.000 0.507 364 N N -0.574 118.365 118.700 0.397 0.000 2.610 364 N HA 0.191 4.931 4.740 -0.000 0.000 0.264 364 N C -2.326 173.520 175.510 0.559 0.000 1.348 364 N CA -0.858 52.402 53.050 0.351 0.000 0.819 364 N CB 1.314 39.993 38.487 0.321 0.000 1.521 364 N HN 0.155 nan 8.380 nan 0.000 0.497 365 Y N 1.628 122.045 120.300 0.194 0.000 2.491 365 Y HA 0.617 5.166 4.550 -0.000 0.000 0.334 365 Y C -0.696 175.234 175.900 0.050 0.000 0.969 365 Y CA -0.215 57.902 58.100 0.029 0.000 1.241 365 Y CB -0.124 38.164 38.460 -0.286 0.000 1.105 365 Y HN 0.550 nan 8.280 nan 0.000 0.503 366 S N 2.830 118.465 115.700 -0.109 0.000 2.636 366 S HA 0.560 5.029 4.470 -0.000 0.000 0.266 366 S C -0.823 173.865 174.600 0.145 0.000 1.147 366 S CA -0.487 57.733 58.200 0.034 0.000 0.815 366 S CB 1.682 65.017 63.200 0.225 0.000 1.119 366 S HN 0.804 nan 8.310 nan 0.000 0.470 367 D N 0.322 120.840 120.400 0.197 0.000 3.582 367 D HA -0.204 4.436 4.640 -0.000 0.000 0.258 367 D C 1.091 177.502 176.300 0.185 0.000 1.930 367 D CA 1.622 55.712 54.000 0.151 0.000 1.144 367 D CB -1.173 39.651 40.800 0.039 0.000 0.858 367 D HN 0.636 nan 8.370 nan 0.000 1.045 368 S N -0.540 115.212 115.700 0.086 0.000 2.419 368 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 368 S C -1.402 173.356 174.600 0.265 0.000 1.019 368 S CA 1.608 59.901 58.200 0.156 0.000 0.982 368 S CB -0.562 62.705 63.200 0.112 0.000 0.789 368 S HN 0.355 nan 8.310 nan 0.000 0.490 369 P HA -0.102 nan 4.420 nan 0.000 0.215 369 P C 1.481 179.172 177.300 0.653 0.000 1.157 369 P CA 0.966 64.326 63.100 0.433 0.000 0.859 369 P CB -0.030 31.810 31.700 0.234 0.000 0.786 370 K N -0.821 119.867 120.400 0.480 0.000 2.059 370 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 370 K C 1.940 178.663 176.600 0.206 0.000 1.050 370 K CA 1.881 58.200 56.287 0.054 0.000 0.927 370 K CB -0.635 31.587 32.500 -0.463 0.000 0.714 370 K HN 0.092 nan 8.250 nan 0.000 0.447 371 Y N 0.642 121.050 120.300 0.180 0.000 2.243 371 Y HA -0.036 4.513 4.550 -0.000 0.000 0.293 371 Y C 2.194 178.234 175.900 0.233 0.000 1.124 371 Y CA 1.005 59.210 58.100 0.175 0.000 1.159 371 Y CB -0.153 38.387 38.460 0.133 0.000 1.008 371 Y HN 0.006 nan 8.280 nan 0.000 0.527 372 I N -0.970 119.870 120.570 0.450 0.000 2.335 372 I HA -0.363 3.807 4.170 -0.000 0.000 0.251 372 I C 2.196 178.612 176.117 0.499 0.000 1.129 372 I CA 1.766 63.326 61.300 0.433 0.000 1.402 372 I CB -0.322 37.948 38.000 0.450 0.000 1.069 372 I HN 0.283 nan 8.210 nan 0.000 0.424 373 Y N 1.304 121.783 120.300 0.298 0.000 2.365 373 Y HA -0.069 4.481 4.550 -0.000 0.000 0.293 373 Y C 2.288 178.143 175.900 -0.076 0.000 1.119 373 Y CA 1.083 59.119 58.100 -0.106 0.000 1.203 373 Y CB -0.112 38.013 38.460 -0.558 0.000 1.026 373 Y HN 0.099 nan 8.280 nan 0.000 0.549 374 E N -0.676 119.443 120.200 -0.134 0.000 2.150 374 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 374 E C 1.686 178.186 176.600 -0.167 0.000 0.985 374 E CA 1.264 57.508 56.400 -0.260 0.000 0.814 374 E CB -0.385 29.238 29.700 -0.128 0.000 0.752 374 E HN 0.662 nan 8.360 nan 0.000 0.466 375 Y N 1.004 121.234 120.300 -0.116 0.000 2.145 375 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 375 Y C 2.100 177.966 175.900 -0.057 0.000 1.145 375 Y CA 1.619 59.658 58.100 -0.100 0.000 1.148 375 Y CB -0.060 38.371 38.460 -0.048 0.000 0.981 375 Y HN -0.075 nan 8.280 nan 0.000 0.507 376 M N -0.207 119.426 119.600 0.056 0.000 2.296 376 M HA -0.202 4.278 4.480 -0.000 0.000 0.265 376 M C 2.038 178.280 176.300 -0.098 0.000 1.064 376 M CA 1.089 56.476 55.300 0.145 0.000 1.109 376 M CB -0.266 32.550 32.600 0.360 0.000 1.396 376 M HN 0.331 nan 8.290 nan 0.000 0.430 377 Q N 0.678 120.213 119.800 -0.441 0.000 2.050 377 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 377 Q C 1.946 177.833 176.000 -0.189 0.000 0.980 377 Q CA 1.570 57.119 55.803 -0.422 0.000 0.840 377 Q CB -0.340 28.032 28.738 -0.610 0.000 0.898 377 Q HN 0.510 nan 8.270 nan 0.000 0.424 378 K N -0.636 119.666 120.400 -0.163 0.000 2.103 378 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 378 K C 1.025 177.566 176.600 -0.099 0.000 1.052 378 K CA 1.009 57.256 56.287 -0.067 0.000 0.945 378 K CB 0.085 32.627 32.500 0.071 0.000 0.722 378 K HN 0.210 nan 8.250 nan 0.000 0.443 379 Y N -1.501 118.489 120.300 -0.518 0.000 2.555 379 Y HA 0.130 4.680 4.550 -0.000 0.000 0.259 379 Y C -0.659 174.648 175.900 -0.988 0.000 1.179 379 Y CA -0.783 56.861 58.100 -0.760 0.000 1.230 379 Y CB 0.821 38.652 38.460 -1.049 0.000 1.146 379 Y HN -0.011 nan 8.280 nan 0.000 0.526 380 Y N -1.786 118.480 120.300 -0.056 0.000 2.988 380 Y HA 0.229 4.779 4.550 -0.000 0.000 0.241 380 Y C -2.587 173.309 175.900 -0.007 0.000 0.904 380 Y CA -2.257 55.803 58.100 -0.066 0.000 1.146 380 Y CB 0.055 38.548 38.460 0.056 0.000 1.178 380 Y HN -0.036 nan 8.280 nan 0.000 0.584 381 P HA -0.026 nan 4.420 nan 0.000 0.244 381 P C 0.732 178.085 177.300 0.088 0.000 1.211 381 P CA 1.070 64.237 63.100 0.112 0.000 0.760 381 P CB 0.246 31.959 31.700 0.021 0.000 0.961 382 N N -1.184 117.487 118.700 -0.050 0.000 2.309 382 N HA -0.130 4.610 4.740 -0.000 0.000 0.182 382 N C 0.646 176.099 175.510 -0.095 0.000 1.018 382 N CA 0.879 53.842 53.050 -0.146 0.000 0.876 382 N CB -0.564 37.739 38.487 -0.307 0.000 0.972 382 N HN 0.344 nan 8.380 nan 0.000 0.434 383 Y N 0.697 121.002 120.300 0.008 0.000 2.374 383 Y HA 0.281 4.831 4.550 -0.000 0.000 0.322 383 Y C 1.037 176.710 175.900 -0.378 0.000 1.275 383 Y CA -1.259 56.684 58.100 -0.261 0.000 1.307 383 Y CB 1.052 39.217 38.460 -0.492 0.000 1.282 383 Y HN -0.286 nan 8.280 nan 0.000 0.509 384 R N 1.854 122.277 120.500 -0.129 0.000 2.210 384 R HA 0.228 4.568 4.340 -0.000 0.000 0.338 384 R C -2.031 174.177 176.300 -0.155 0.000 1.062 384 R CA -0.248 55.805 56.100 -0.078 0.000 0.902 384 R CB -0.023 30.275 30.300 -0.004 0.000 1.050 384 R HN 0.540 nan 8.270 nan 0.000 0.461 385 Y N 5.469 125.909 120.300 0.232 0.000 2.331 385 Y HA 0.380 4.930 4.550 -0.000 0.000 0.338 385 Y C 0.143 176.155 175.900 0.187 0.000 0.976 385 Y CA -0.785 57.477 58.100 0.269 0.000 1.137 385 Y CB 1.267 39.972 38.460 0.409 0.000 1.172 385 Y HN 0.332 nan 8.280 nan 0.000 0.478 386 I N 2.548 123.266 120.570 0.246 0.000 2.406 386 I HA 0.289 4.458 4.170 -0.000 0.000 0.290 386 I C -0.990 175.160 176.117 0.054 0.000 0.999 386 I CA -0.876 60.500 61.300 0.126 0.000 1.124 386 I CB 1.341 39.329 38.000 -0.020 0.000 1.289 386 I HN 0.505 nan 8.210 nan 0.000 0.441 387 W N 3.926 125.180 121.300 -0.076 0.000 2.512 387 W HA 0.469 5.129 4.660 -0.000 0.000 0.335 387 W C 0.577 176.863 176.519 -0.389 0.000 1.088 387 W CA -0.173 57.025 57.345 -0.245 0.000 1.236 387 W CB 1.766 31.066 29.460 -0.267 0.000 1.307 387 W HN 0.359 nan 8.180 nan 0.000 0.567 388 S N 2.724 118.197 115.700 -0.379 0.000 2.475 388 S HA 0.791 5.261 4.470 -0.000 0.000 0.298 388 S C -1.339 172.916 174.600 -0.576 0.000 1.119 388 S CA -0.413 57.633 58.200 -0.258 0.000 1.085 388 S CB 0.146 63.367 63.200 0.035 0.000 1.028 388 S HN 0.215 nan 8.310 nan 0.000 0.489 389 F N 2.360 122.401 119.950 0.151 0.000 2.601 389 F HA 0.500 5.027 4.527 -0.000 0.000 0.309 389 F C 1.014 176.817 175.800 0.006 0.000 1.089 389 F CA -0.988 57.071 58.000 0.099 0.000 0.940 389 F CB 1.774 40.832 39.000 0.097 0.000 1.273 389 F HN 0.535 nan 8.300 nan 0.000 0.450 390 K N 0.451 120.964 120.400 0.188 0.000 2.026 390 K HA -0.034 4.286 4.320 -0.000 0.000 0.208 390 K C -0.149 176.489 176.600 0.063 0.000 1.048 390 K CA 1.247 57.571 56.287 0.060 0.000 0.929 390 K CB -0.006 32.520 32.500 0.043 0.000 0.713 390 K HN 0.393 nan 8.250 nan 0.000 0.439 391 N N 0.334 119.093 118.700 0.098 0.000 2.664 391 N HA 0.145 4.885 4.740 -0.000 0.000 0.257 391 N C -2.509 173.018 175.510 0.028 0.000 1.108 391 N CA -1.173 51.904 53.050 0.046 0.000 0.822 391 N CB 1.745 40.233 38.487 0.001 0.000 1.199 391 N HN -0.119 nan 8.380 nan 0.000 0.529 392 P HA -0.025 nan 4.420 nan 0.000 0.230 392 P C 0.577 177.810 177.300 -0.112 0.000 1.158 392 P CA 0.944 64.068 63.100 0.040 0.000 0.769 392 P CB 0.633 32.451 31.700 0.197 0.000 0.807 393 D N -0.317 120.040 120.400 -0.073 0.000 2.123 393 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 393 D C 1.553 177.774 176.300 -0.131 0.000 0.976 393 D CA 1.056 55.005 54.000 -0.085 0.000 0.831 393 D CB -0.221 40.551 40.800 -0.047 0.000 0.974 393 D HN 0.076 nan 8.370 nan 0.000 0.469 394 K N 0.094 120.412 120.400 -0.137 0.000 2.525 394 K HA 0.096 4.416 4.320 -0.000 0.000 0.192 394 K C -0.218 176.251 176.600 -0.219 0.000 1.029 394 K CA 0.204 56.407 56.287 -0.139 0.000 1.029 394 K CB 0.231 32.677 32.500 -0.091 0.000 0.814 394 K HN 0.155 nan 8.250 nan 0.000 0.503 395 N N 0.461 118.939 118.700 -0.370 0.000 2.321 395 N HA 0.188 4.928 4.740 -0.000 0.000 0.299 395 N C -1.230 173.980 175.510 -0.500 0.000 1.048 395 N CA -0.439 52.290 53.050 -0.535 0.000 0.836 395 N CB 2.616 40.440 38.487 -1.106 0.000 1.269 395 N HN -0.268 nan 8.380 nan 0.000 0.486 396 V N 2.332 121.991 119.914 -0.425 0.000 2.370 396 V HA 0.303 4.423 4.120 -0.000 0.000 0.279 396 V C -0.022 175.700 176.094 -0.619 0.000 1.029 396 V CA -0.589 61.474 62.300 -0.395 0.000 0.870 396 V CB 1.529 33.192 31.823 -0.267 0.000 0.984 396 V HN 0.328 nan 8.190 nan 0.000 0.451 397 V N 7.312 126.884 119.914 -0.571 0.000 2.378 397 V HA 0.397 4.516 4.120 -0.000 0.000 0.288 397 V C -2.271 173.555 176.094 -0.446 0.000 1.016 397 V CA -1.768 60.062 62.300 -0.783 0.000 0.840 397 V CB 1.632 33.063 31.823 -0.653 0.000 0.994 397 V HN 0.782 nan 8.190 nan 0.000 0.431 398 P HA 0.558 nan 4.420 nan 0.000 0.276 398 P C 0.481 177.762 177.300 -0.031 0.000 1.253 398 P CA 0.867 63.869 63.100 -0.164 0.000 0.766 398 P CB 0.829 32.457 31.700 -0.120 0.000 0.845 399 G N 2.287 111.074 108.800 -0.021 0.000 2.416 399 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.203 399 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.203 399 G C 0.933 175.883 174.900 0.084 0.000 1.227 399 G CA 0.066 45.181 45.100 0.024 0.000 1.041 399 G HN 0.536 nan 8.290 nan 0.000 0.546 400 S N 0.241 116.028 115.700 0.144 0.000 2.461 400 S HA 0.516 4.985 4.470 -0.000 0.000 0.228 400 S C 1.575 176.321 174.600 0.243 0.000 1.005 400 S CA 1.689 59.999 58.200 0.185 0.000 0.942 400 S CB -0.319 63.018 63.200 0.229 0.000 0.776 400 S HN 2.332 nan 8.310 nan 0.000 0.514 401 A N 2.384 125.400 122.820 0.326 0.000 2.531 401 A HA 0.336 4.655 4.320 -0.000 0.000 0.236 401 A C 0.389 178.091 177.584 0.197 0.000 1.062 401 A CA -0.262 51.971 52.037 0.327 0.000 0.760 401 A CB -0.084 19.088 19.000 0.288 0.000 0.995 401 A HN 0.731 nan 8.150 nan 0.000 0.501 402 E N 1.809 122.127 120.200 0.198 0.000 2.214 402 E HA 0.527 4.876 4.350 -0.000 0.000 0.274 402 E C -1.008 175.700 176.600 0.180 0.000 0.977 402 E CA -0.953 55.537 56.400 0.149 0.000 0.827 402 E CB 1.276 31.047 29.700 0.119 0.000 1.130 402 E HN 0.533 nan 8.360 nan 0.000 0.394 403 K N 1.121 121.627 120.400 0.178 0.000 2.118 403 K HA 0.410 4.730 4.320 -0.000 0.000 0.267 403 K C -0.485 176.230 176.600 0.193 0.000 0.991 403 K CA -0.855 55.588 56.287 0.260 0.000 0.916 403 K CB 1.610 34.276 32.500 0.278 0.000 1.041 403 K HN 0.495 nan 8.250 nan 0.000 0.455 404 V N -0.901 119.134 119.914 0.200 0.000 2.686 404 V HA 0.417 4.536 4.120 -0.000 0.000 0.306 404 V C -0.747 175.443 176.094 0.160 0.000 1.065 404 V CA -1.165 61.226 62.300 0.153 0.000 0.894 404 V CB 1.552 33.448 31.823 0.121 0.000 1.004 404 V HN 0.732 nan 8.190 nan 0.000 0.424 405 K N 3.764 124.229 120.400 0.108 0.000 2.276 405 K HA 0.427 4.747 4.320 -0.000 0.000 0.283 405 K C 0.327 176.858 176.600 -0.114 0.000 1.044 405 K CA -0.458 55.852 56.287 0.039 0.000 0.944 405 K CB 0.737 33.253 32.500 0.027 0.000 1.012 405 K HN 0.830 nan 8.250 nan 0.000 0.472 406 R N 3.525 123.844 120.500 -0.302 0.000 2.494 406 R HA -0.140 4.200 4.340 -0.000 0.000 0.291 406 R C 0.002 175.903 176.300 -0.664 0.000 0.953 406 R CA 1.053 56.629 56.100 -0.875 0.000 1.098 406 R CB -0.090 29.823 30.300 -0.645 0.000 0.911 406 R HN 0.929 nan 8.270 nan 0.000 0.407 407 N N -0.098 118.059 118.700 -0.905 0.000 2.948 407 N HA -0.181 4.559 4.740 -0.000 0.000 0.239 407 N C -0.658 174.868 175.510 0.028 0.000 0.954 407 N CA 1.304 54.176 53.050 -0.296 0.000 0.941 407 N CB -0.744 37.653 38.487 -0.150 0.000 1.101 407 N HN 0.676 nan 8.380 nan 0.000 0.579 408 S N -0.807 114.891 115.700 -0.003 0.000 2.687 408 S HA 0.753 5.223 4.470 -0.000 0.000 0.283 408 S C 1.502 176.250 174.600 0.247 0.000 1.170 408 S CA -0.070 58.203 58.200 0.121 0.000 1.008 408 S CB 2.089 65.333 63.200 0.073 0.000 1.026 408 S HN 0.253 nan 8.310 nan 0.000 0.541 409 A N 0.939 123.901 122.820 0.238 0.000 1.908 409 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 409 A C 1.949 179.670 177.584 0.229 0.000 1.181 409 A CA 1.968 54.170 52.037 0.276 0.000 0.627 409 A CB -1.332 17.776 19.000 0.180 0.000 0.818 409 A HN 0.899 nan 8.150 nan 0.000 0.445 410 E N -1.080 119.214 120.200 0.155 0.000 2.065 410 E HA -0.261 4.089 4.350 -0.000 0.000 0.201 410 E C 1.752 178.410 176.600 0.098 0.000 1.016 410 E CA 1.765 58.233 56.400 0.114 0.000 0.818 410 E CB -0.696 29.063 29.700 0.098 0.000 0.749 410 E HN 0.755 nan 8.360 nan 0.000 0.453 411 Y N 0.138 120.401 120.300 -0.062 0.000 2.040 411 Y HA -0.365 4.185 4.550 -0.000 0.000 0.275 411 Y C 1.997 177.790 175.900 -0.179 0.000 1.171 411 Y CA 1.983 59.977 58.100 -0.176 0.000 1.123 411 Y CB -0.643 37.589 38.460 -0.381 0.000 0.963 411 Y HN 0.133 nan 8.280 nan 0.000 0.493 412 Y N 0.103 120.365 120.300 -0.063 0.000 2.242 412 Y HA -0.210 4.339 4.550 -0.000 0.000 0.291 412 Y C 2.697 178.544 175.900 -0.087 0.000 1.137 412 Y CA 1.608 59.517 58.100 -0.319 0.000 1.181 412 Y CB -0.875 37.400 38.460 -0.308 0.000 0.989 412 Y HN 0.220 nan 8.280 nan 0.000 0.527 413 Q N -0.073 119.825 119.800 0.163 0.000 2.061 413 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 413 Q C 2.608 178.638 176.000 0.049 0.000 0.984 413 Q CA 1.606 57.490 55.803 0.134 0.000 0.846 413 Q CB -0.394 28.407 28.738 0.104 0.000 0.902 413 Q HN 0.548 nan 8.270 nan 0.000 0.421 414 A N -0.132 122.657 122.820 -0.053 0.000 1.883 414 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 414 A C 1.672 179.095 177.584 -0.268 0.000 1.186 414 A CA 1.412 53.343 52.037 -0.177 0.000 0.624 414 A CB -0.842 17.993 19.000 -0.275 0.000 0.822 414 A HN 0.442 nan 8.150 nan 0.000 0.444 415 Y N -0.639 119.451 120.300 -0.350 0.000 2.516 415 Y HA -0.024 4.526 4.550 -0.000 0.000 0.291 415 Y C 3.003 178.953 175.900 0.083 0.000 1.131 415 Y CA 1.102 58.973 58.100 -0.383 0.000 1.281 415 Y CB 0.000 37.958 38.460 -0.837 0.000 1.013 415 Y HN 0.375 nan 8.280 nan 0.000 0.554 416 S N -0.169 115.697 115.700 0.277 0.000 2.377 416 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 416 S C 1.781 176.512 174.600 0.218 0.000 1.030 416 S CA 1.148 59.566 58.200 0.364 0.000 0.970 416 S CB -0.056 63.386 63.200 0.402 0.000 0.830 416 S HN 0.504 nan 8.310 nan 0.000 0.473 417 E N 0.831 121.113 120.200 0.136 0.000 2.285 417 E HA 0.203 4.553 4.350 -0.000 0.000 0.194 417 E C 0.675 177.317 176.600 0.070 0.000 0.997 417 E CA 0.353 56.802 56.400 0.081 0.000 0.845 417 E CB 0.015 29.743 29.700 0.047 0.000 0.782 417 E HN 0.551 nan 8.360 nan 0.000 0.491 418 A N 1.085 123.960 122.820 0.093 0.000 2.425 418 A HA 0.091 4.411 4.320 -0.000 0.000 0.249 418 A C 1.229 178.886 177.584 0.121 0.000 1.084 418 A CA 0.287 52.381 52.037 0.096 0.000 0.781 418 A CB 0.496 19.547 19.000 0.085 0.000 1.019 418 A HN 0.198 nan 8.150 nan 0.000 0.490 419 S N 1.346 117.096 115.700 0.084 0.000 2.501 419 S HA 0.133 4.602 4.470 -0.000 0.000 0.220 419 S C 0.362 174.972 174.600 0.017 0.000 0.997 419 S CA 0.621 58.857 58.200 0.060 0.000 0.919 419 S CB -0.232 63.036 63.200 0.113 0.000 0.778 419 S HN 0.798 nan 8.310 nan 0.000 0.523 420 H N -1.017 118.044 119.070 -0.015 0.000 2.894 420 H HA 0.557 5.113 4.556 -0.000 0.000 0.367 420 H C -1.796 173.654 175.328 0.204 0.000 1.144 420 H CA -0.651 55.402 56.048 0.008 0.000 1.180 420 H CB 0.747 30.477 29.762 -0.055 0.000 1.758 420 H HN 0.225 nan 8.280 nan 0.000 0.541 421 W N 2.914 124.180 121.300 -0.057 0.000 2.411 421 W HA 0.538 5.198 4.660 -0.000 0.000 0.317 421 W C -0.900 175.557 176.519 -0.103 0.000 1.030 421 W CA -0.777 56.488 57.345 -0.134 0.000 1.239 421 W CB 1.062 30.444 29.460 -0.129 0.000 1.304 421 W HN 0.225 nan 8.180 nan 0.000 0.437 422 V N 3.435 123.226 119.914 -0.205 0.000 2.398 422 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 422 V C 0.012 175.963 176.094 -0.238 0.000 1.026 422 V CA -0.462 61.642 62.300 -0.326 0.000 0.868 422 V CB 1.312 32.596 31.823 -0.898 0.000 0.982 422 V HN 0.503 nan 8.190 nan 0.000 0.443 423 S N 2.727 118.382 115.700 -0.074 0.000 2.596 423 S HA 0.491 4.961 4.470 -0.000 0.000 0.270 423 S C -0.327 174.195 174.600 -0.129 0.000 1.155 423 S CA -0.501 57.652 58.200 -0.079 0.000 0.827 423 S CB 1.768 65.012 63.200 0.073 0.000 1.130 423 S HN 0.909 nan 8.310 nan 0.000 0.467 424 N N 0.966 119.545 118.700 -0.202 0.000 2.241 424 N HA 0.492 5.232 4.740 -0.000 0.000 0.238 424 N C -0.506 174.820 175.510 -0.307 0.000 1.244 424 N CA 0.127 53.008 53.050 -0.281 0.000 0.880 424 N CB 0.954 39.167 38.487 -0.456 0.000 1.179 424 N HN 0.673 nan 8.380 nan 0.000 0.513 425 A N 0.247 122.992 122.820 -0.126 0.000 2.610 425 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 425 A C -0.916 176.786 177.584 0.197 0.000 1.086 425 A CA -0.945 51.098 52.037 0.010 0.000 0.677 425 A CB 1.083 20.053 19.000 -0.051 0.000 1.278 425 A HN 0.148 nan 8.150 nan 0.000 0.414 426 R N 0.974 121.660 120.500 0.310 0.000 2.504 426 R HA 0.257 4.597 4.340 -0.000 0.000 0.291 426 R C 0.382 176.766 176.300 0.141 0.000 0.974 426 R CA 1.033 57.298 56.100 0.275 0.000 1.077 426 R CB -0.146 30.194 30.300 0.066 0.000 0.926 426 R HN 0.796 nan 8.270 nan 0.000 0.407 427 T N 0.890 115.548 114.554 0.173 0.000 2.907 427 T HA 0.410 4.760 4.350 -0.000 0.000 0.284 427 T C -2.354 172.241 174.700 -0.176 0.000 1.004 427 T CA -2.463 59.599 62.100 -0.063 0.000 1.063 427 T CB 1.701 70.455 68.868 -0.190 0.000 0.992 427 T HN 0.231 nan 8.240 nan 0.000 0.483 428 P HA 0.148 nan 4.420 nan 0.000 0.266 428 P C 0.946 177.949 177.300 -0.496 0.000 1.195 428 P CA -0.291 62.462 63.100 -0.578 0.000 0.768 428 P CB 0.388 31.347 31.700 -1.235 0.000 0.838 429 L N 1.971 122.996 121.223 -0.330 0.000 2.275 429 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 429 L C 2.067 178.892 176.870 -0.074 0.000 1.119 429 L CA 1.327 56.074 54.840 -0.156 0.000 0.790 429 L CB -0.794 41.214 42.059 -0.085 0.000 0.919 429 L HN 0.525 nan 8.230 nan 0.000 0.443 430 Y N -0.794 119.534 120.300 0.046 0.000 2.293 430 Y HA -0.010 4.540 4.550 -0.000 0.000 0.291 430 Y C 1.188 177.196 175.900 0.181 0.000 1.137 430 Y CA -0.298 57.861 58.100 0.099 0.000 1.202 430 Y CB -1.173 37.352 38.460 0.107 0.000 0.990 430 Y HN -0.073 nan 8.280 nan 0.000 0.537 431 L N 2.870 124.140 121.223 0.077 0.000 2.453 431 L HA 0.047 4.387 4.340 -0.000 0.000 0.272 431 L C -0.363 176.695 176.870 0.314 0.000 1.182 431 L CA 0.110 55.053 54.840 0.172 0.000 0.858 431 L CB 0.125 42.004 42.059 -0.300 0.000 1.120 431 L HN 0.289 nan 8.230 nan 0.000 0.474 432 N N 3.515 122.506 118.700 0.484 0.000 2.439 432 N HA 0.121 4.861 4.740 -0.000 0.000 0.249 432 N C -0.313 175.357 175.510 0.267 0.000 1.003 432 N CA -0.225 53.003 53.050 0.296 0.000 0.942 432 N CB 1.425 40.014 38.487 0.170 0.000 1.115 432 N HN 0.387 nan 8.380 nan 0.000 0.505 433 K N 2.974 123.393 120.400 0.032 0.000 2.219 433 K HA 0.104 4.424 4.320 -0.000 0.000 0.280 433 K C -0.128 176.338 176.600 -0.223 0.000 1.104 433 K CA -0.245 55.824 56.287 -0.364 0.000 0.925 433 K CB 0.308 32.520 32.500 -0.481 0.000 1.261 433 K HN 0.367 nan 8.250 nan 0.000 0.445 434 K N 1.625 121.917 120.400 -0.181 0.000 2.230 434 K HA -0.075 4.245 4.320 -0.000 0.000 0.253 434 K C 0.906 177.413 176.600 -0.154 0.000 1.008 434 K CA -0.096 56.118 56.287 -0.122 0.000 0.910 434 K CB 0.421 32.875 32.500 -0.076 0.000 0.994 434 K HN 0.369 nan 8.250 nan 0.000 0.495 435 E N 0.834 120.967 120.200 -0.112 0.000 2.463 435 E HA -0.203 4.146 4.350 -0.000 0.000 0.201 435 E C 1.115 177.644 176.600 -0.120 0.000 1.045 435 E CA 0.938 57.272 56.400 -0.110 0.000 0.872 435 E CB -0.054 29.597 29.700 -0.081 0.000 0.797 435 E HN 0.499 nan 8.360 nan 0.000 0.538 436 N N -0.253 118.370 118.700 -0.128 0.000 2.415 436 N HA -0.029 4.711 4.740 -0.000 0.000 0.174 436 N C -0.283 175.130 175.510 -0.162 0.000 1.048 436 N CA 0.298 53.279 53.050 -0.115 0.000 0.895 436 N CB 0.417 38.855 38.487 -0.080 0.000 1.036 436 N HN 0.139 nan 8.380 nan 0.000 0.449 437 Q N -0.093 119.562 119.800 -0.241 0.000 2.257 437 Q HA 0.412 4.752 4.340 -0.000 0.000 0.262 437 Q C -0.945 174.803 176.000 -0.420 0.000 0.997 437 Q CA -0.539 55.054 55.803 -0.350 0.000 0.873 437 Q CB 1.860 30.320 28.738 -0.464 0.000 1.312 437 Q HN -0.055 nan 8.270 nan 0.000 0.450 438 T N 1.867 116.115 114.554 -0.510 0.000 2.749 438 T HA 0.180 4.529 4.350 -0.000 0.000 0.287 438 T C -1.363 173.172 174.700 -0.274 0.000 0.970 438 T CA -0.349 61.501 62.100 -0.416 0.000 0.980 438 T CB 0.183 68.701 68.868 -0.584 0.000 0.924 438 T HN 0.338 nan 8.240 nan 0.000 0.456 439 Y N 5.383 125.509 120.300 -0.289 0.000 2.593 439 Y HA 0.481 5.030 4.550 -0.000 0.000 0.331 439 Y C -0.612 175.289 175.900 0.001 0.000 0.986 439 Y CA -2.377 55.638 58.100 -0.142 0.000 1.262 439 Y CB -0.403 37.958 38.460 -0.166 0.000 1.098 439 Y HN 0.545 nan 8.280 nan 0.000 0.506 440 I N 5.598 126.261 120.570 0.156 0.000 2.352 440 I HA 0.138 4.308 4.170 -0.000 0.000 0.290 440 I C -0.171 175.810 176.117 -0.226 0.000 1.036 440 I CA -0.460 60.839 61.300 -0.001 0.000 1.336 440 I CB 0.963 38.998 38.000 0.057 0.000 1.407 440 I HN 0.419 nan 8.210 nan 0.000 0.497 441 Q N 4.812 124.314 119.800 -0.496 0.000 2.372 441 Q HA 0.211 4.551 4.340 -0.000 0.000 0.259 441 Q C 0.676 176.434 176.000 -0.403 0.000 0.993 441 Q CA -0.506 54.860 55.803 -0.729 0.000 0.854 441 Q CB 1.388 29.084 28.738 -1.736 0.000 1.231 441 Q HN 0.777 nan 8.270 nan 0.000 0.462 442 T N 1.284 115.728 114.554 -0.184 0.000 3.043 442 T HA -0.001 4.349 4.350 -0.000 0.000 0.263 442 T C 0.712 175.547 174.700 0.225 0.000 1.094 442 T CA 0.105 62.227 62.100 0.036 0.000 1.127 442 T CB -0.392 68.522 68.868 0.077 0.000 0.905 442 T HN 0.693 nan 8.240 nan 0.000 0.490 443 W N 2.769 123.943 121.300 -0.210 0.000 3.059 443 W HA -0.337 4.323 4.660 -0.000 0.000 0.175 443 W C -0.270 176.229 176.519 -0.032 0.000 0.634 443 W CA 0.929 58.213 57.345 -0.102 0.000 0.461 443 W CB -0.859 28.598 29.460 -0.005 0.000 2.814 443 W HN 0.552 nan 8.180 nan 0.000 0.413 444 N N 1.440 119.700 118.700 -0.733 0.000 2.197 444 N HA 0.513 5.253 4.740 -0.000 0.000 0.228 444 N C -0.021 175.241 175.510 -0.413 0.000 1.212 444 N CA 0.638 53.344 53.050 -0.573 0.000 0.883 444 N CB 1.180 39.384 38.487 -0.473 0.000 1.107 444 N HN 0.989 nan 8.380 nan 0.000 0.519 445 G N -0.882 107.829 108.800 -0.148 0.000 2.321 445 G HA2 0.084 4.044 3.960 -0.000 0.000 0.339 445 G HA3 0.084 4.044 3.960 -0.000 0.000 0.339 445 G C -1.058 174.190 174.900 0.580 0.000 1.518 445 G CA -0.860 44.314 45.100 0.122 0.000 0.994 445 G HN 0.063 nan 8.290 nan 0.000 0.668 446 T N 2.899 117.740 114.554 0.478 0.000 2.905 446 T HA 0.405 4.755 4.350 -0.000 0.000 0.299 446 T C -2.177 172.625 174.700 0.171 0.000 1.024 446 T CA 0.311 62.494 62.100 0.138 0.000 1.151 446 T CB 0.841 69.429 68.868 -0.467 0.000 0.987 446 T HN 0.426 nan 8.240 nan 0.000 0.535 447 P HA 0.352 nan 4.420 nan 0.000 0.288 447 P C 0.199 177.749 177.300 0.418 0.000 1.267 447 P CA -0.680 62.636 63.100 0.360 0.000 0.815 447 P CB 1.093 33.023 31.700 0.383 0.000 0.989 448 L N 2.470 123.903 121.223 0.350 0.000 2.586 448 L HA 0.357 4.697 4.340 -0.000 0.000 0.204 448 L C 0.191 176.967 176.870 -0.157 0.000 1.053 448 L CA 1.235 56.193 54.840 0.196 0.000 0.856 448 L CB -0.148 41.968 42.059 0.094 0.000 1.192 448 L HN 0.080 nan 8.230 nan 0.000 0.484 449 K N 2.228 122.531 120.400 -0.161 0.000 2.218 449 K HA 0.295 4.615 4.320 -0.000 0.000 0.276 449 K C -0.511 175.985 176.600 -0.173 0.000 1.022 449 K CA -0.543 55.629 56.287 -0.192 0.000 0.946 449 K CB 0.773 33.243 32.500 -0.050 0.000 1.000 449 K HN 0.229 nan 8.250 nan 0.000 0.468 450 R N 2.318 122.592 120.500 -0.376 0.000 2.389 450 R HA 0.231 4.570 4.340 -0.000 0.000 0.295 450 R C -0.318 175.951 176.300 -0.053 0.000 1.075 450 R CA -0.589 55.229 56.100 -0.471 0.000 1.005 450 R CB -0.250 29.691 30.300 -0.599 0.000 0.987 450 R HN 0.245 nan 8.270 nan 0.000 0.452 451 L N 0.796 122.053 121.223 0.056 0.000 2.260 451 L HA 0.840 5.180 4.340 -0.000 0.000 0.265 451 L C 1.006 177.804 176.870 -0.119 0.000 1.015 451 L CA -0.813 54.062 54.840 0.058 0.000 0.826 451 L CB -0.089 42.069 42.059 0.165 0.000 1.373 451 L HN 0.885 nan 8.230 nan 0.000 0.450 452 A N 0.398 123.128 122.820 -0.150 0.000 5.273 452 A HA -0.436 3.883 4.320 -0.000 0.000 0.350 452 A C 1.790 179.258 177.584 -0.192 0.000 1.652 452 A CA 2.291 54.041 52.037 -0.479 0.000 0.709 452 A CB -2.155 16.238 19.000 -1.012 0.000 1.486 452 A HN 1.098 nan 8.150 nan 0.000 0.411 453 N N 0.085 118.482 118.700 -0.504 0.000 2.120 453 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 453 N C 1.039 176.416 175.510 -0.221 0.000 1.024 453 N CA 2.059 54.842 53.050 -0.446 0.000 0.852 453 N CB -0.571 37.193 38.487 -1.204 0.000 1.003 453 N HN 0.555 nan 8.380 nan 0.000 0.424 454 D N -0.064 120.193 120.400 -0.239 0.000 2.392 454 D HA -0.054 4.586 4.640 -0.000 0.000 0.228 454 D C 0.408 176.682 176.300 -0.043 0.000 1.003 454 D CA 0.301 54.242 54.000 -0.100 0.000 0.917 454 D CB -0.149 40.663 40.800 0.019 0.000 0.890 454 D HN 0.425 nan 8.370 nan 0.000 0.532 455 M N -0.049 119.540 119.600 -0.018 0.000 2.240 455 M HA 0.015 4.495 4.480 -0.000 0.000 0.333 455 M C 1.478 177.789 176.300 0.019 0.000 1.110 455 M CA 0.042 55.350 55.300 0.013 0.000 1.173 455 M CB 1.276 33.919 32.600 0.071 0.000 1.458 455 M HN -0.334 nan 8.290 nan 0.000 0.458 456 K N 1.517 121.920 120.400 0.006 0.000 2.102 456 K HA 0.267 4.587 4.320 -0.000 0.000 0.206 456 K C -0.475 176.135 176.600 0.017 0.000 1.031 456 K CA 0.817 57.108 56.287 0.007 0.000 0.962 456 K CB 0.469 32.963 32.500 -0.011 0.000 0.811 456 K HN 0.492 nan 8.250 nan 0.000 0.453 457 V N 0.434 120.350 119.914 0.003 0.000 2.925 457 V HA 0.441 4.561 4.120 -0.000 0.000 0.311 457 V C -1.408 174.673 176.094 -0.020 0.000 1.104 457 V CA -0.797 61.504 62.300 0.002 0.000 0.954 457 V CB 2.356 34.175 31.823 -0.005 0.000 1.022 457 V HN -0.045 nan 8.190 nan 0.000 0.427 458 V N 5.546 125.440 119.914 -0.034 0.000 2.637 458 V HA 0.237 4.357 4.120 -0.000 0.000 0.296 458 V C 0.714 176.755 176.094 -0.089 0.000 1.118 458 V CA -0.523 61.716 62.300 -0.100 0.000 1.230 458 V CB 0.608 32.291 31.823 -0.234 0.000 1.360 458 V HN 0.911 nan 8.190 nan 0.000 0.620 459 R N 0.324 120.796 120.500 -0.046 0.000 4.739 459 R HA 0.194 4.533 4.340 -0.000 0.000 0.203 459 R C -0.248 176.039 176.300 -0.022 0.000 2.125 459 R CA -0.196 55.890 56.100 -0.024 0.000 1.743 459 R CB -0.348 29.945 30.300 -0.012 0.000 1.271 459 R HN 0.409 nan 8.270 nan 0.000 0.746 460 M N 2.542 122.119 119.600 -0.039 0.000 2.455 460 M HA 0.224 4.704 4.480 -0.000 0.000 0.331 460 M C -2.019 174.284 176.300 0.006 0.000 1.481 460 M CA -2.137 53.151 55.300 -0.019 0.000 1.362 460 M CB 0.774 33.353 32.600 -0.035 0.000 1.564 460 M HN 0.090 nan 8.290 nan 0.000 0.458 461 P HA 0.044 nan 4.420 nan 0.000 0.269 461 P C 1.028 178.347 177.300 0.031 0.000 1.185 461 P CA 1.094 64.206 63.100 0.021 0.000 0.769 461 P CB 0.481 32.192 31.700 0.018 0.000 0.809 462 G N -0.285 108.537 108.800 0.035 0.000 2.232 462 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.226 462 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.226 462 G C 0.274 175.209 174.900 0.058 0.000 0.996 462 G CA 0.303 45.429 45.100 0.044 0.000 0.626 462 G HN 0.888 nan 8.290 nan 0.000 0.509 463 T N 0.537 115.129 114.554 0.064 0.000 3.012 463 T HA 0.590 4.940 4.350 -0.000 0.000 0.330 463 T C 0.000 174.750 174.700 0.083 0.000 1.321 463 T CA 0.669 62.823 62.100 0.090 0.000 1.067 463 T CB 1.344 70.299 68.868 0.143 0.000 1.235 463 T HN 0.929 nan 8.240 nan 0.000 0.479 464 T N 1.490 116.099 114.554 0.092 0.000 2.902 464 T HA 0.359 4.709 4.350 -0.000 0.000 0.280 464 T C 1.581 176.359 174.700 0.130 0.000 0.992 464 T CA -0.510 61.641 62.100 0.085 0.000 1.015 464 T CB 0.907 69.816 68.868 0.069 0.000 1.044 464 T HN 0.490 nan 8.240 nan 0.000 0.520 465 T N 2.405 117.025 114.554 0.110 0.000 2.699 465 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 465 T C -0.833 173.989 174.700 0.203 0.000 1.036 465 T CA 1.612 63.805 62.100 0.155 0.000 1.147 465 T CB -1.219 67.712 68.868 0.103 0.000 0.862 465 T HN 0.559 nan 8.240 nan 0.000 0.446 466 P HA 0.061 nan 4.420 nan 0.000 0.220 466 P C 1.351 178.726 177.300 0.124 0.000 1.152 466 P CA 0.884 64.063 63.100 0.131 0.000 0.812 466 P CB 0.070 31.822 31.700 0.086 0.000 0.792 467 K N -0.523 119.952 120.400 0.124 0.000 2.002 467 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 467 K C 2.174 178.858 176.600 0.140 0.000 1.048 467 K CA 1.371 57.720 56.287 0.104 0.000 0.930 467 K CB -1.425 31.132 32.500 0.096 0.000 0.714 467 K HN -0.045 nan 8.250 nan 0.000 0.438 468 Y N 1.714 122.070 120.300 0.093 0.000 2.040 468 Y HA -0.335 4.215 4.550 -0.000 0.000 0.275 468 Y C 1.589 177.610 175.900 0.202 0.000 1.171 468 Y CA 2.446 60.631 58.100 0.141 0.000 1.123 468 Y CB -0.170 38.388 38.460 0.163 0.000 0.963 468 Y HN 0.052 nan 8.280 nan 0.000 0.493 469 K N -0.138 120.374 120.400 0.188 0.000 2.063 469 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 469 K C 2.326 178.895 176.600 -0.053 0.000 1.048 469 K CA 1.771 58.156 56.287 0.162 0.000 0.928 469 K CB -0.356 32.344 32.500 0.333 0.000 0.713 469 K HN 0.351 nan 8.250 nan 0.000 0.442 470 R N 1.367 121.831 120.500 -0.061 0.000 2.080 470 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 470 R C 1.924 178.096 176.300 -0.213 0.000 1.137 470 R CA 1.849 57.850 56.100 -0.164 0.000 0.943 470 R CB -0.137 30.112 30.300 -0.086 0.000 0.846 470 R HN 0.135 nan 8.270 nan 0.000 0.431 471 N N -0.069 118.541 118.700 -0.149 0.000 2.104 471 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 471 N C 1.465 176.829 175.510 -0.242 0.000 1.024 471 N CA 1.229 54.175 53.050 -0.174 0.000 0.853 471 N CB -0.443 37.969 38.487 -0.125 0.000 1.008 471 N HN 0.157 nan 8.380 nan 0.000 0.424 472 F N 2.058 121.782 119.950 -0.376 0.000 2.075 472 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 472 F C 2.308 177.822 175.800 -0.477 0.000 1.113 472 F CA 1.109 58.904 58.000 -0.341 0.000 1.218 472 F CB -0.686 38.196 39.000 -0.197 0.000 0.984 472 F HN 0.065 nan 8.300 nan 0.000 0.472 473 N N 0.767 119.122 118.700 -0.575 0.000 2.061 473 N HA -0.226 4.514 4.740 -0.000 0.000 0.193 473 N C 2.025 177.201 175.510 -0.557 0.000 1.030 473 N CA 1.678 54.122 53.050 -1.010 0.000 0.856 473 N CB -0.299 37.250 38.487 -1.564 0.000 1.023 473 N HN 0.253 nan 8.380 nan 0.000 0.424 474 R N 0.205 120.453 120.500 -0.419 0.000 2.112 474 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 474 R C 2.130 178.245 176.300 -0.308 0.000 1.137 474 R CA 1.992 57.910 56.100 -0.303 0.000 0.944 474 R CB -0.427 29.741 30.300 -0.221 0.000 0.857 474 R HN 0.376 nan 8.270 nan 0.000 0.435 475 E N 0.230 120.223 120.200 -0.344 0.000 2.110 475 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 475 E C 1.796 177.932 176.600 -0.774 0.000 0.988 475 E CA 2.139 58.309 56.400 -0.383 0.000 0.804 475 E CB -0.163 29.318 29.700 -0.364 0.000 0.745 475 E HN 0.434 nan 8.360 nan 0.000 0.458 476 T N -2.042 111.920 114.554 -0.986 0.000 3.043 476 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 476 T C 1.950 176.278 174.700 -0.619 0.000 1.094 476 T CA 1.027 62.271 62.100 -1.426 0.000 1.127 476 T CB -0.664 67.570 68.868 -1.056 0.000 0.905 476 T HN 0.208 nan 8.240 nan 0.000 0.490 477 S N 1.819 117.279 115.700 -0.400 0.000 2.469 477 S HA -0.062 4.408 4.470 -0.000 0.000 0.238 477 S C 2.081 176.580 174.600 -0.168 0.000 0.998 477 S CA 0.252 58.315 58.200 -0.230 0.000 0.957 477 S CB -0.558 62.515 63.200 -0.211 0.000 0.764 477 S HN 0.650 nan 8.310 nan 0.000 0.514 478 R N -0.668 119.726 120.500 -0.177 0.000 2.200 478 R HA 0.101 4.441 4.340 -0.000 0.000 0.208 478 R C -0.237 176.143 176.300 0.133 0.000 1.033 478 R CA 0.075 56.175 56.100 0.000 0.000 1.000 478 R CB -0.113 30.260 30.300 0.121 0.000 0.906 478 R HN 0.424 nan 8.270 nan 0.000 0.462 479 W N 2.808 124.001 121.300 -0.177 0.000 2.469 479 W HA 0.023 4.683 4.660 -0.000 0.000 0.321 479 W C 0.650 176.995 176.519 -0.289 0.000 1.415 479 W CA -0.895 56.224 57.345 -0.378 0.000 1.308 479 W CB -0.071 29.145 29.460 -0.407 0.000 1.368 479 W HN 0.072 nan 8.180 nan 0.000 0.546 480 D N 1.517 121.856 120.400 -0.102 0.000 2.183 480 D HA -0.087 4.552 4.640 -0.000 0.000 0.205 480 D C -0.209 175.806 176.300 -0.476 0.000 0.962 480 D CA 1.466 55.284 54.000 -0.303 0.000 0.849 480 D CB 0.257 40.858 40.800 -0.332 0.000 0.978 480 D HN 0.208 nan 8.370 nan 0.000 0.488 481 Y N -0.340 119.907 120.300 -0.089 0.000 2.457 481 Y HA 0.438 4.988 4.550 -0.000 0.000 0.343 481 Y C -0.330 175.472 175.900 -0.163 0.000 0.994 481 Y CA -0.757 57.297 58.100 -0.077 0.000 1.031 481 Y CB 2.439 40.874 38.460 -0.042 0.000 1.246 481 Y HN -0.256 nan 8.280 nan 0.000 0.449 482 L N 5.612 126.867 121.223 0.053 0.000 2.442 482 L HA 0.492 4.831 4.340 -0.000 0.000 0.261 482 L C -0.836 176.045 176.870 0.019 0.000 1.000 482 L CA -0.450 54.337 54.840 -0.088 0.000 0.882 482 L CB 0.333 42.350 42.059 -0.069 0.000 1.207 482 L HN 0.708 nan 8.230 nan 0.000 0.443 483 I N 2.263 122.845 120.570 0.021 0.000 2.880 483 I HA -0.088 4.082 4.170 -0.000 0.000 0.296 483 I C 0.694 176.878 176.117 0.112 0.000 1.220 483 I CA 0.915 62.244 61.300 0.049 0.000 1.435 483 I CB 0.984 39.018 38.000 0.057 0.000 1.339 483 I HN 0.544 nan 8.210 nan 0.000 0.583 484 S N 6.884 122.590 115.700 0.010 0.000 2.521 484 S HA 0.537 5.007 4.470 -0.000 0.000 0.295 484 S C -1.983 172.453 174.600 -0.273 0.000 1.098 484 S CA -1.463 56.740 58.200 0.006 0.000 0.999 484 S CB 1.861 65.087 63.200 0.044 0.000 1.034 484 S HN 0.371 nan 8.310 nan 0.000 0.483 485 P HA 0.218 nan 4.420 nan 0.000 0.251 485 P C -0.767 176.415 177.300 -0.197 0.000 1.223 485 P CA 0.375 63.238 63.100 -0.394 0.000 0.796 485 P CB -0.328 31.193 31.700 -0.299 0.000 1.068 486 N N -3.430 115.167 118.700 -0.172 0.000 4.173 486 N HA 0.102 4.842 4.740 -0.000 0.000 0.218 486 N C 0.207 175.632 175.510 -0.143 0.000 1.312 486 N CA -0.805 52.162 53.050 -0.138 0.000 0.834 486 N CB 0.018 38.450 38.487 -0.092 0.000 1.467 486 N HN -0.436 nan 8.380 nan 0.000 0.468 487 R N -0.505 119.916 120.500 -0.130 0.000 2.115 487 R HA 0.018 4.358 4.340 -0.000 0.000 0.230 487 R C 1.545 177.759 176.300 -0.144 0.000 1.111 487 R CA 1.431 57.451 56.100 -0.132 0.000 0.976 487 R CB -1.007 29.223 30.300 -0.116 0.000 0.870 487 R HN 0.664 nan 8.270 nan 0.000 0.445 488 Y N 0.327 120.479 120.300 -0.247 0.000 2.114 488 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 488 Y C 2.019 177.713 175.900 -0.343 0.000 1.165 488 Y CA 2.356 60.313 58.100 -0.238 0.000 1.148 488 Y CB -0.487 37.894 38.460 -0.133 0.000 0.972 488 Y HN 0.103 nan 8.280 nan 0.000 0.504 489 S N -0.622 114.818 115.700 -0.433 0.000 2.368 489 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 489 S C 1.904 175.948 174.600 -0.926 0.000 1.029 489 S CA 1.573 59.230 58.200 -0.904 0.000 0.988 489 S CB -0.712 61.944 63.200 -0.906 0.000 0.838 489 S HN 0.590 nan 8.310 nan 0.000 0.462 490 T N 2.005 116.265 114.554 -0.489 0.000 2.635 490 T HA -0.170 4.180 4.350 -0.000 0.000 0.267 490 T C 1.803 176.362 174.700 -0.235 0.000 1.040 490 T CA 1.727 63.688 62.100 -0.233 0.000 1.156 490 T CB -0.481 68.314 68.868 -0.122 0.000 0.863 490 T HN 0.333 nan 8.240 nan 0.000 0.430 491 E N 0.955 120.983 120.200 -0.287 0.000 2.055 491 E HA -0.164 4.186 4.350 -0.000 0.000 0.209 491 E C 1.980 178.362 176.600 -0.365 0.000 1.036 491 E CA 1.520 57.748 56.400 -0.287 0.000 0.849 491 E CB -0.649 28.868 29.700 -0.306 0.000 0.767 491 E HN 0.549 nan 8.360 nan 0.000 0.461 492 I N -0.376 119.844 120.570 -0.583 0.000 2.113 492 I HA -0.275 3.895 4.170 -0.000 0.000 0.238 492 I C 2.095 177.960 176.117 -0.420 0.000 1.070 492 I CA 1.050 61.931 61.300 -0.698 0.000 1.332 492 I CB -0.422 36.914 38.000 -1.106 0.000 1.044 492 I HN 0.106 nan 8.210 nan 0.000 0.402 493 F N 1.217 120.913 119.950 -0.424 0.000 2.045 493 F HA -0.342 4.185 4.527 -0.000 0.000 0.297 493 F C 2.757 178.430 175.800 -0.212 0.000 1.114 493 F CA 2.036 59.858 58.000 -0.297 0.000 1.207 493 F CB -1.428 37.545 39.000 -0.045 0.000 0.964 493 F HN 0.084 nan 8.300 nan 0.000 0.486 494 R N 0.090 120.619 120.500 0.048 0.000 2.165 494 R HA -0.250 4.090 4.340 -0.000 0.000 0.254 494 R C 2.434 178.664 176.300 -0.117 0.000 1.153 494 R CA 2.268 58.359 56.100 -0.015 0.000 0.971 494 R CB -0.658 29.615 30.300 -0.045 0.000 0.878 494 R HN 0.304 nan 8.270 nan 0.000 0.449 495 S N -1.087 114.478 115.700 -0.226 0.000 2.355 495 S HA 0.107 4.577 4.470 -0.000 0.000 0.216 495 S C 2.012 176.272 174.600 -0.567 0.000 1.037 495 S CA 0.580 58.578 58.200 -0.338 0.000 0.955 495 S CB -0.321 62.701 63.200 -0.296 0.000 0.877 495 S HN 0.538 nan 8.310 nan 0.000 0.488 496 A N 0.212 122.693 122.820 -0.567 0.000 1.978 496 A HA 0.081 4.400 4.320 -0.000 0.000 0.220 496 A C 1.705 178.720 177.584 -0.949 0.000 1.170 496 A CA 1.315 52.891 52.037 -0.768 0.000 0.636 496 A CB -0.819 17.741 19.000 -0.734 0.000 0.810 496 A HN 0.697 nan 8.150 nan 0.000 0.448 497 F N -2.892 116.771 119.950 -0.479 0.000 2.678 497 F HA 0.144 4.671 4.527 -0.000 0.000 0.305 497 F C -0.184 175.729 175.800 0.189 0.000 1.090 497 F CA -0.634 57.252 58.000 -0.190 0.000 1.272 497 F CB 0.274 39.195 39.000 -0.131 0.000 1.060 497 F HN 0.311 nan 8.300 nan 0.000 0.576 498 W N 1.036 122.338 121.300 0.004 0.000 6.199 498 W HA -0.225 4.435 4.660 -0.000 0.000 0.416 498 W C -0.492 176.019 176.519 -0.014 0.000 1.636 498 W CA -0.149 57.180 57.345 -0.027 0.000 1.040 498 W CB -1.834 27.591 29.460 -0.058 0.000 2.854 498 W HN -0.075 nan 8.180 nan 0.000 1.467 499 M N 0.458 120.157 119.600 0.165 0.000 2.478 499 M HA 0.289 4.768 4.480 -0.000 0.000 0.327 499 M C 0.473 176.819 176.300 0.077 0.000 1.187 499 M CA -0.309 55.070 55.300 0.131 0.000 1.022 499 M CB 0.907 33.604 32.600 0.162 0.000 1.629 499 M HN -0.086 nan 8.290 nan 0.000 0.461 500 D N 1.505 121.938 120.400 0.055 0.000 2.280 500 D HA 0.124 4.764 4.640 -0.000 0.000 0.236 500 D C 0.734 177.053 176.300 0.031 0.000 1.082 500 D CA -0.199 53.818 54.000 0.029 0.000 0.834 500 D CB 1.211 42.016 40.800 0.010 0.000 1.100 500 D HN 0.663 nan 8.370 nan 0.000 0.486 501 E N 2.152 122.367 120.200 0.025 0.000 2.233 501 E HA -0.267 4.083 4.350 -0.000 0.000 0.199 501 E C 0.884 177.504 176.600 0.033 0.000 1.004 501 E CA 1.370 57.787 56.400 0.028 0.000 0.819 501 E CB 0.239 29.945 29.700 0.010 0.000 0.738 501 E HN 0.458 nan 8.360 nan 0.000 0.478 502 E N -0.171 120.042 120.200 0.022 0.000 2.130 502 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 502 E C 2.103 178.726 176.600 0.039 0.000 0.998 502 E CA 1.177 57.591 56.400 0.024 0.000 0.806 502 E CB -0.098 29.604 29.700 0.003 0.000 0.738 502 E HN 0.327 nan 8.360 nan 0.000 0.459 503 R N 0.180 120.693 120.500 0.023 0.000 2.246 503 R HA 0.154 4.494 4.340 -0.000 0.000 0.199 503 R C 0.814 177.177 176.300 0.105 0.000 0.984 503 R CA 0.046 56.152 56.100 0.010 0.000 1.015 503 R CB 0.160 30.430 30.300 -0.050 0.000 0.930 503 R HN 0.115 nan 8.270 nan 0.000 0.475 504 I N 2.325 122.956 120.570 0.103 0.000 2.496 504 I HA 0.022 4.192 4.170 -0.000 0.000 0.285 504 I C 0.155 176.335 176.117 0.106 0.000 1.080 504 I CA 0.124 61.496 61.300 0.119 0.000 1.404 504 I CB 0.795 38.869 38.000 0.124 0.000 1.403 504 I HN -0.029 nan 8.210 nan 0.000 0.539 505 L N 7.067 128.345 121.223 0.092 0.000 2.435 505 L HA 0.305 4.645 4.340 -0.000 0.000 0.253 505 L C 0.089 176.918 176.870 -0.068 0.000 1.087 505 L CA -0.381 54.474 54.840 0.025 0.000 0.950 505 L CB 0.185 42.279 42.059 0.058 0.000 1.304 505 L HN 0.594 nan 8.230 nan 0.000 0.453 506 E N 3.811 123.959 120.200 -0.086 0.000 2.037 506 E HA -0.020 4.330 4.350 -0.000 0.000 0.253 506 E C 0.904 177.381 176.600 -0.206 0.000 1.265 506 E CA 0.222 56.542 56.400 -0.132 0.000 0.972 506 E CB 0.351 29.983 29.700 -0.114 0.000 1.054 506 E HN 0.660 nan 8.360 nan 0.000 0.432 507 I N -0.996 119.439 120.570 -0.225 0.000 4.439 507 I HA 0.352 4.522 4.170 -0.000 0.000 0.331 507 I C 0.708 176.713 176.117 -0.185 0.000 1.345 507 I CA -0.261 60.882 61.300 -0.262 0.000 1.193 507 I CB 0.692 38.486 38.000 -0.343 0.000 1.221 507 I HN 0.415 nan 8.210 nan 0.000 0.429 508 G N 1.497 110.171 108.800 -0.211 0.000 2.712 508 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 508 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 508 G C -1.089 173.710 174.900 -0.169 0.000 1.321 508 G CA -0.706 44.269 45.100 -0.208 0.000 0.813 508 G HN 0.224 nan 8.290 nan 0.000 0.599 509 Y N 1.542 121.864 120.300 0.036 0.000 2.402 509 Y HA 0.359 4.908 4.550 -0.000 0.000 0.333 509 Y C -0.647 175.256 175.900 0.005 0.000 1.076 509 Y CA -1.183 56.942 58.100 0.042 0.000 1.299 509 Y CB 0.902 39.404 38.460 0.071 0.000 1.197 509 Y HN 0.287 nan 8.280 nan 0.000 0.517 510 P HA -0.233 nan 4.420 nan 0.000 0.216 510 P C 1.315 178.572 177.300 -0.072 0.000 1.153 510 P CA 2.140 65.296 63.100 0.093 0.000 0.858 510 P CB 0.151 31.944 31.700 0.156 0.000 0.789 511 R N -0.640 119.779 120.500 -0.135 0.000 2.127 511 R HA -0.108 4.231 4.340 -0.000 0.000 0.238 511 R C 1.453 177.538 176.300 -0.359 0.000 1.134 511 R CA 1.669 57.473 56.100 -0.493 0.000 0.975 511 R CB -1.307 28.873 30.300 -0.200 0.000 0.865 511 R HN 0.133 nan 8.270 nan 0.000 0.447 512 N N 0.937 119.605 118.700 -0.052 0.000 2.457 512 N HA -0.083 4.657 4.740 -0.000 0.000 0.180 512 N C 0.577 176.106 175.510 0.032 0.000 1.050 512 N CA 0.970 54.054 53.050 0.056 0.000 0.906 512 N CB -0.264 38.318 38.487 0.158 0.000 0.968 512 N HN 0.257 nan 8.380 nan 0.000 0.445 513 D N 0.408 120.798 120.400 -0.017 0.000 2.230 513 D HA -0.177 4.463 4.640 -0.000 0.000 0.189 513 D C 1.929 178.276 176.300 0.078 0.000 1.006 513 D CA 1.663 55.686 54.000 0.038 0.000 0.853 513 D CB -0.528 40.314 40.800 0.070 0.000 0.959 513 D HN 0.226 nan 8.370 nan 0.000 0.449 514 V N -0.838 119.134 119.914 0.096 0.000 3.140 514 V HA -0.122 3.998 4.120 -0.000 0.000 0.269 514 V C 1.980 178.181 176.094 0.179 0.000 1.149 514 V CA 1.047 63.450 62.300 0.171 0.000 1.162 514 V CB -0.894 31.104 31.823 0.292 0.000 0.756 514 V HN 0.214 nan 8.190 nan 0.000 0.523 515 L N -0.908 120.407 121.223 0.154 0.000 2.599 515 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 515 L C 1.824 178.777 176.870 0.138 0.000 1.141 515 L CA 0.300 55.243 54.840 0.171 0.000 0.877 515 L CB 0.279 42.446 42.059 0.181 0.000 1.009 515 L HN 0.329 nan 8.230 nan 0.000 0.447 516 V N -1.487 118.499 119.914 0.120 0.000 3.278 516 V HA 0.012 4.131 4.120 -0.000 0.000 0.215 516 V C 1.765 177.914 176.094 0.092 0.000 1.287 516 V CA 0.213 62.575 62.300 0.102 0.000 1.302 516 V CB -0.044 31.832 31.823 0.088 0.000 1.228 516 V HN 0.287 nan 8.190 nan 0.000 0.523 517 N N 1.329 120.079 118.700 0.084 0.000 2.272 517 N HA -0.129 4.611 4.740 -0.000 0.000 0.185 517 N C 1.162 176.710 175.510 0.064 0.000 1.014 517 N CA 1.095 54.186 53.050 0.067 0.000 0.870 517 N CB -0.065 38.458 38.487 0.060 0.000 0.975 517 N HN 0.414 nan 8.380 nan 0.000 0.433 518 R N -0.359 120.196 120.500 0.091 0.000 2.629 518 R HA 0.330 4.670 4.340 -0.000 0.000 0.408 518 R C 0.771 177.179 176.300 0.181 0.000 1.057 518 R CA -0.096 56.069 56.100 0.108 0.000 1.119 518 R CB 0.454 30.784 30.300 0.050 0.000 1.403 518 R HN 0.040 nan 8.270 nan 0.000 0.576 519 A N 0.996 123.903 122.820 0.145 0.000 2.172 519 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 519 A C 1.293 178.954 177.584 0.128 0.000 1.154 519 A CA 1.120 53.243 52.037 0.142 0.000 0.701 519 A CB -0.048 19.017 19.000 0.109 0.000 0.789 519 A HN 0.160 nan 8.150 nan 0.000 0.465 520 N N -0.604 118.167 118.700 0.118 0.000 2.257 520 N HA 0.018 4.758 4.740 -0.000 0.000 0.200 520 N C -0.326 175.252 175.510 0.114 0.000 1.163 520 N CA -0.027 53.084 53.050 0.101 0.000 0.891 520 N CB 0.023 38.555 38.487 0.075 0.000 1.067 520 N HN 0.238 nan 8.380 nan 0.000 0.497 521 D N 2.416 122.901 120.400 0.142 0.000 2.483 521 D HA -0.056 4.584 4.640 -0.000 0.000 0.261 521 D C 0.879 177.288 176.300 0.182 0.000 1.318 521 D CA 0.273 54.365 54.000 0.153 0.000 1.201 521 D CB 0.249 41.143 40.800 0.156 0.000 1.127 521 D HN 0.028 nan 8.370 nan 0.000 0.519 522 Q N 1.489 121.364 119.800 0.124 0.000 2.500 522 Q HA -0.145 4.194 4.340 -0.000 0.000 0.213 522 Q C 1.376 177.439 176.000 0.105 0.000 0.974 522 Q CA 0.530 56.396 55.803 0.105 0.000 0.918 522 Q CB 0.279 29.062 28.738 0.076 0.000 0.980 522 Q HN 0.681 nan 8.270 nan 0.000 0.505 523 E N -0.933 119.343 120.200 0.127 0.000 2.340 523 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 523 E C 1.250 177.957 176.600 0.179 0.000 0.996 523 E CA 0.020 56.495 56.400 0.124 0.000 0.869 523 E CB 0.176 29.940 29.700 0.108 0.000 0.835 523 E HN 0.223 nan 8.360 nan 0.000 0.493 524 Y N 1.372 121.710 120.300 0.062 0.000 2.176 524 Y HA -0.046 4.504 4.550 -0.000 0.000 0.291 524 Y C 1.901 177.848 175.900 0.078 0.000 1.122 524 Y CA 1.321 59.465 58.100 0.073 0.000 1.128 524 Y CB -0.384 38.125 38.460 0.080 0.000 1.005 524 Y HN -0.025 nan 8.280 nan 0.000 0.509 525 L N -0.031 121.237 121.223 0.075 0.000 2.021 525 L HA -0.310 4.030 4.340 -0.000 0.000 0.215 525 L C 2.041 178.896 176.870 -0.025 0.000 1.074 525 L CA 1.893 56.724 54.840 -0.014 0.000 0.760 525 L CB -0.793 41.302 42.059 0.060 0.000 0.889 525 L HN 0.189 nan 8.230 nan 0.000 0.433 526 D N -0.248 120.166 120.400 0.025 0.000 2.178 526 D HA -0.155 4.484 4.640 -0.000 0.000 0.201 526 D C 2.175 178.485 176.300 0.018 0.000 0.980 526 D CA 0.955 54.970 54.000 0.025 0.000 0.842 526 D CB -0.039 40.787 40.800 0.043 0.000 0.948 526 D HN 0.422 nan 8.370 nan 0.000 0.472 527 E N 0.052 120.263 120.200 0.017 0.000 2.047 527 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 527 E C 2.335 178.943 176.600 0.014 0.000 0.987 527 E CA 0.414 56.834 56.400 0.034 0.000 0.799 527 E CB 0.027 29.771 29.700 0.072 0.000 0.752 527 E HN 0.294 nan 8.360 nan 0.000 0.449 528 I N 0.824 121.337 120.570 -0.095 0.000 2.142 528 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 528 I C 2.576 178.667 176.117 -0.043 0.000 1.078 528 I CA 1.237 62.477 61.300 -0.100 0.000 1.343 528 I CB -0.270 37.611 38.000 -0.198 0.000 1.046 528 I HN 0.008 nan 8.210 nan 0.000 0.405 529 R N 0.213 120.686 120.500 -0.046 0.000 2.103 529 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 529 R C 2.288 178.587 176.300 -0.002 0.000 1.142 529 R CA 2.164 58.247 56.100 -0.028 0.000 0.960 529 R CB -0.750 29.543 30.300 -0.012 0.000 0.858 529 R HN 0.543 nan 8.270 nan 0.000 0.439 530 T N -3.163 111.403 114.554 0.020 0.000 3.113 530 T HA -0.073 4.277 4.350 -0.000 0.000 0.256 530 T C 1.535 176.258 174.700 0.038 0.000 1.131 530 T CA 0.765 62.879 62.100 0.022 0.000 1.074 530 T CB -0.104 68.775 68.868 0.019 0.000 0.944 530 T HN 0.415 nan 8.240 nan 0.000 0.516 531 H N 0.520 119.570 119.070 -0.034 0.000 2.395 531 H HA 0.284 4.840 4.556 -0.000 0.000 0.299 531 H C 1.623 176.922 175.328 -0.049 0.000 1.070 531 H CA 1.010 57.045 56.048 -0.021 0.000 1.356 531 H CB -0.148 29.619 29.762 0.008 0.000 1.401 531 H HN 0.316 nan 8.280 nan 0.000 0.524 532 L N 0.328 121.611 121.223 0.101 0.000 2.612 532 L HA 0.035 4.375 4.340 -0.000 0.000 0.230 532 L C 0.288 177.147 176.870 -0.018 0.000 1.140 532 L CA 0.057 54.902 54.840 0.009 0.000 0.896 532 L CB 0.052 42.048 42.059 -0.104 0.000 1.065 532 L HN 0.400 nan 8.230 nan 0.000 0.447 533 N N 0.572 119.263 118.700 -0.014 0.000 2.725 533 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 533 N C -0.155 175.349 175.510 -0.011 0.000 1.103 533 N CA 0.712 53.753 53.050 -0.016 0.000 0.707 533 N CB -1.250 37.225 38.487 -0.019 0.000 1.043 533 N HN 0.304 nan 8.380 nan 0.000 0.553 534 L N 1.188 122.403 121.223 -0.014 0.000 2.410 534 L HA 0.189 4.529 4.340 -0.000 0.000 0.273 534 L C -1.273 175.599 176.870 0.004 0.000 1.152 534 L CA -1.201 53.633 54.840 -0.010 0.000 0.855 534 L CB 0.004 42.051 42.059 -0.020 0.000 1.129 534 L HN -0.150 nan 8.230 nan 0.000 0.463 535 P HA -0.070 nan 4.420 nan 0.000 0.267 535 P C 0.413 177.722 177.300 0.015 0.000 1.175 535 P CA 0.266 63.379 63.100 0.021 0.000 0.763 535 P CB 0.525 32.247 31.700 0.037 0.000 0.795 536 S N 0.630 116.337 115.700 0.012 0.000 2.406 536 S HA -0.114 4.355 4.470 -0.000 0.000 0.228 536 S C 0.892 175.496 174.600 0.007 0.000 1.020 536 S CA 1.339 59.544 58.200 0.009 0.000 0.965 536 S CB -0.388 62.816 63.200 0.008 0.000 0.798 536 S HN 0.697 nan 8.310 nan 0.000 0.488 537 D N 0.865 121.267 120.400 0.004 0.000 2.755 537 D HA 0.264 4.904 4.640 -0.000 0.000 0.257 537 D C -0.318 175.971 176.300 -0.017 0.000 1.291 537 D CA -0.279 53.717 54.000 -0.007 0.000 0.836 537 D CB -0.056 40.737 40.800 -0.010 0.000 1.059 537 D HN 0.180 nan 8.370 nan 0.000 0.486 538 K N 0.406 120.802 120.400 -0.006 0.000 2.468 538 K HA 0.351 4.671 4.320 -0.000 0.000 0.252 538 K C -0.064 176.541 176.600 0.008 0.000 0.932 538 K CA -0.792 55.487 56.287 -0.014 0.000 0.794 538 K CB 2.783 35.299 32.500 0.027 0.000 1.241 538 K HN -0.152 nan 8.250 nan 0.000 0.428 539 K N 0.959 121.349 120.400 -0.015 0.000 2.138 539 K HA 0.338 4.658 4.320 -0.000 0.000 0.251 539 K C -0.333 176.406 176.600 0.232 0.000 1.015 539 K CA -0.565 55.786 56.287 0.106 0.000 0.917 539 K CB 0.956 33.531 32.500 0.125 0.000 1.021 539 K HN 0.177 nan 8.250 nan 0.000 0.485 540 V N 3.341 123.375 119.914 0.200 0.000 2.407 540 V HA 0.328 4.448 4.120 -0.000 0.000 0.291 540 V C -0.025 176.099 176.094 0.050 0.000 1.018 540 V CA -0.722 61.641 62.300 0.105 0.000 0.842 540 V CB 1.111 32.967 31.823 0.056 0.000 0.996 540 V HN 0.556 nan 8.190 nan 0.000 0.426 541 I N 5.203 125.735 120.570 -0.063 0.000 2.428 541 I HA 0.496 4.666 4.170 -0.000 0.000 0.296 541 I C -0.102 175.931 176.117 -0.141 0.000 0.985 541 I CA -0.342 60.852 61.300 -0.176 0.000 1.260 541 I CB 1.690 39.481 38.000 -0.347 0.000 1.389 541 I HN 0.530 nan 8.210 nan 0.000 0.484 542 M N 6.574 126.100 119.600 -0.123 0.000 2.134 542 M HA 0.337 4.817 4.480 -0.000 0.000 0.310 542 M C -1.703 174.577 176.300 -0.033 0.000 0.966 542 M CA -0.610 54.642 55.300 -0.081 0.000 0.922 542 M CB 1.624 34.194 32.600 -0.050 0.000 1.537 542 M HN 0.506 nan 8.290 nan 0.000 0.424 543 Y N 3.738 123.936 120.300 -0.171 0.000 2.320 543 Y HA 0.665 5.215 4.550 -0.000 0.000 0.324 543 Y C -0.785 175.067 175.900 -0.080 0.000 1.190 543 Y CA -1.081 56.934 58.100 -0.141 0.000 1.215 543 Y CB 1.547 39.916 38.460 -0.152 0.000 1.221 543 Y HN 0.711 nan 8.280 nan 0.000 0.486 544 A N 6.680 129.366 122.820 -0.224 0.000 3.208 544 A HA 0.388 4.708 4.320 -0.000 0.000 0.252 544 A C -3.010 174.424 177.584 -0.251 0.000 1.225 544 A CA -1.013 50.886 52.037 -0.231 0.000 0.980 544 A CB -0.435 18.537 19.000 -0.047 0.000 1.414 544 A HN 0.477 nan 8.150 nan 0.000 0.721 545 P HA 0.342 nan 4.420 nan 0.000 0.272 545 P C 0.739 177.984 177.300 -0.091 0.000 1.230 545 P CA 0.336 63.283 63.100 -0.254 0.000 0.788 545 P CB 0.581 32.100 31.700 -0.301 0.000 0.949 546 T N -2.187 112.351 114.554 -0.028 0.000 2.788 546 T HA 0.167 4.517 4.350 -0.000 0.000 0.280 546 T C -0.264 174.505 174.700 0.116 0.000 0.984 546 T CA -0.866 61.276 62.100 0.070 0.000 0.972 546 T CB 0.495 69.429 68.868 0.110 0.000 1.039 546 T HN 0.443 nan 8.240 nan 0.000 0.530 547 W N 1.381 122.664 121.300 -0.028 0.000 2.238 547 W HA 0.402 5.062 4.660 -0.000 0.000 0.321 547 W C -0.749 175.786 176.519 0.027 0.000 1.293 547 W CA -0.737 56.573 57.345 -0.059 0.000 1.204 547 W CB 0.439 29.737 29.460 -0.269 0.000 1.167 547 W HN 0.662 nan 8.180 nan 0.000 0.553 548 R N 4.340 124.300 120.500 -0.900 0.000 2.532 548 R HA 0.091 4.431 4.340 -0.000 0.000 0.297 548 R C 0.423 176.054 176.300 -1.116 0.000 0.984 548 R CA -0.555 55.121 56.100 -0.708 0.000 0.884 548 R CB 1.662 31.802 30.300 -0.268 0.000 1.182 548 R HN 0.414 nan 8.270 nan 0.000 0.442 549 D N 0.534 120.567 120.400 -0.611 0.000 2.224 549 D HA -0.187 4.453 4.640 -0.000 0.000 0.205 549 D C 1.144 177.375 176.300 -0.114 0.000 0.965 549 D CA 0.482 54.347 54.000 -0.225 0.000 0.852 549 D CB 0.163 41.031 40.800 0.113 0.000 0.947 549 D HN 0.502 nan 8.370 nan 0.000 0.494 550 D N 1.056 121.378 120.400 -0.130 0.000 2.220 550 D HA -0.222 4.418 4.640 -0.000 0.000 0.198 550 D C 1.201 177.485 176.300 -0.028 0.000 1.001 550 D CA 1.047 55.015 54.000 -0.053 0.000 0.875 550 D CB 0.094 40.865 40.800 -0.048 0.000 0.921 550 D HN 0.419 nan 8.370 nan 0.000 0.454 551 E N -1.420 118.732 120.200 -0.079 0.000 2.472 551 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 551 E C 0.223 176.849 176.600 0.045 0.000 1.033 551 E CA -0.526 55.858 56.400 -0.026 0.000 0.886 551 E CB 0.211 29.881 29.700 -0.049 0.000 0.944 551 E HN 0.181 nan 8.360 nan 0.000 0.492 552 F N 2.888 122.825 119.950 -0.022 0.000 2.471 552 F HA 0.142 4.669 4.527 -0.000 0.000 0.365 552 F C -0.124 175.697 175.800 0.036 0.000 1.095 552 F CA -0.477 57.577 58.000 0.089 0.000 1.174 552 F CB 0.417 39.567 39.000 0.250 0.000 1.105 552 F HN -0.290 nan 8.300 nan 0.000 0.535 553 V N 1.178 120.843 119.914 -0.414 0.000 3.147 553 V HA 0.548 4.668 4.120 -0.000 0.000 0.299 553 V C -0.197 175.609 176.094 -0.480 0.000 1.302 553 V CA -1.214 60.901 62.300 -0.309 0.000 1.015 553 V CB 1.196 32.925 31.823 -0.156 0.000 1.086 553 V HN 0.736 nan 8.190 nan 0.000 0.437 554 S N 1.504 117.003 115.700 -0.334 0.000 3.884 554 S HA -0.165 4.305 4.470 -0.000 0.000 0.374 554 S C 0.654 175.059 174.600 -0.325 0.000 0.971 554 S CA 0.985 58.982 58.200 -0.337 0.000 1.152 554 S CB -1.540 61.301 63.200 -0.598 0.000 0.877 554 S HN 1.587 nan 8.310 nan 0.000 0.491 555 K N -1.372 118.890 120.400 -0.230 0.000 3.548 555 K HA -0.247 4.073 4.320 -0.000 0.000 0.310 555 K C 1.025 177.467 176.600 -0.263 0.000 1.282 555 K CA 1.872 58.081 56.287 -0.130 0.000 1.008 555 K CB -1.697 30.780 32.500 -0.037 0.000 1.265 555 K HN 1.843 nan 8.250 nan 0.000 0.430 556 G N -0.418 108.031 108.800 -0.585 0.000 2.143 556 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.248 556 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.248 556 G C 0.813 175.578 174.900 -0.226 0.000 0.991 556 G CA 0.739 45.522 45.100 -0.528 0.000 0.689 556 G HN 0.160 nan 8.290 nan 0.000 0.522 557 K N -0.495 119.791 120.400 -0.189 0.000 1.984 557 K HA 0.007 4.327 4.320 -0.000 0.000 0.209 557 K C 1.049 177.693 176.600 0.073 0.000 1.046 557 K CA 1.834 58.116 56.287 -0.008 0.000 0.934 557 K CB -0.240 32.333 32.500 0.122 0.000 0.717 557 K HN 0.820 nan 8.250 nan 0.000 0.438 558 Y N 1.118 121.389 120.300 -0.048 0.000 2.326 558 Y HA 0.445 4.995 4.550 -0.000 0.000 0.331 558 Y C -0.264 175.628 175.900 -0.013 0.000 0.962 558 Y CA -2.586 55.500 58.100 -0.023 0.000 1.167 558 Y CB 0.446 38.901 38.460 -0.008 0.000 1.148 558 Y HN -0.171 nan 8.280 nan 0.000 0.463 559 L N 1.062 122.314 121.223 0.048 0.000 2.431 559 L HA 0.636 4.975 4.340 -0.000 0.000 0.260 559 L C -0.797 176.157 176.870 0.140 0.000 1.098 559 L CA -1.700 53.164 54.840 0.040 0.000 0.800 559 L CB 0.150 42.233 42.059 0.040 0.000 1.210 559 L HN 0.646 nan 8.230 nan 0.000 0.465 560 F N 1.998 121.957 119.950 0.015 0.000 2.420 560 F HA 0.326 4.852 4.527 -0.000 0.000 0.352 560 F C 0.941 176.759 175.800 0.030 0.000 1.108 560 F CA -0.419 57.603 58.000 0.036 0.000 1.162 560 F CB 0.409 39.426 39.000 0.029 0.000 1.118 560 F HN 0.838 nan 8.300 nan 0.000 0.510 561 E N 5.407 125.306 120.200 -0.502 0.000 2.570 561 E HA -0.106 4.244 4.350 -0.000 0.000 0.274 561 E C -0.573 175.917 176.600 -0.182 0.000 1.073 561 E CA -0.301 55.895 56.400 -0.341 0.000 1.005 561 E CB 0.385 29.826 29.700 -0.432 0.000 1.008 561 E HN 0.640 nan 8.360 nan 0.000 0.460 562 L N 1.900 123.066 121.223 -0.094 0.000 2.514 562 L HA -0.064 4.276 4.340 -0.000 0.000 0.280 562 L C 1.440 178.285 176.870 -0.042 0.000 1.223 562 L CA -0.203 54.624 54.840 -0.022 0.000 0.864 562 L CB -0.035 42.025 42.059 0.002 0.000 1.118 562 L HN 0.561 nan 8.230 nan 0.000 0.494 563 K N 2.082 122.451 120.400 -0.052 0.000 2.097 563 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 563 K C 1.675 178.199 176.600 -0.127 0.000 1.049 563 K CA 1.154 57.386 56.287 -0.092 0.000 0.933 563 K CB -0.231 31.992 32.500 -0.463 0.000 0.717 563 K HN 0.530 nan 8.250 nan 0.000 0.442 564 I N 0.776 121.217 120.570 -0.215 0.000 2.800 564 I HA -0.242 3.928 4.170 -0.000 0.000 0.266 564 I C -0.492 175.314 176.117 -0.517 0.000 1.249 564 I CA 0.619 61.544 61.300 -0.626 0.000 1.458 564 I CB -0.028 37.494 38.000 -0.797 0.000 1.093 564 I HN 0.391 nan 8.210 nan 0.000 0.466 565 D N 0.302 120.523 120.400 -0.297 0.000 4.353 565 D HA -0.200 4.440 4.640 -0.000 0.000 0.242 565 D C 0.650 176.821 176.300 -0.215 0.000 1.063 565 D CA 0.321 54.195 54.000 -0.209 0.000 1.224 565 D CB -0.818 39.853 40.800 -0.214 0.000 0.831 565 D HN 0.238 nan 8.370 nan 0.000 0.405 566 L N 2.070 123.159 121.223 -0.223 0.000 2.027 566 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 566 L C 2.215 178.992 176.870 -0.155 0.000 1.074 566 L CA 1.203 55.868 54.840 -0.292 0.000 0.745 566 L CB -0.303 41.340 42.059 -0.693 0.000 0.898 566 L HN 0.421 nan 8.230 nan 0.000 0.433 567 D N 0.140 120.536 120.400 -0.007 0.000 2.203 567 D HA -0.238 4.402 4.640 -0.000 0.000 0.199 567 D C 1.793 178.165 176.300 0.119 0.000 0.997 567 D CA 1.413 55.532 54.000 0.198 0.000 0.863 567 D CB 0.009 40.920 40.800 0.184 0.000 0.928 567 D HN 0.278 nan 8.370 nan 0.000 0.458 568 N N 0.023 118.752 118.700 0.050 0.000 2.083 568 N HA -0.063 4.677 4.740 -0.000 0.000 0.190 568 N C 2.102 177.598 175.510 -0.023 0.000 1.047 568 N CA 0.815 53.889 53.050 0.040 0.000 0.845 568 N CB -0.448 38.087 38.487 0.080 0.000 1.025 568 N HN 0.086 nan 8.380 nan 0.000 0.428 569 L N -0.255 120.928 121.223 -0.066 0.000 2.137 569 L HA -0.263 4.077 4.340 -0.000 0.000 0.213 569 L C 2.025 178.814 176.870 -0.135 0.000 1.085 569 L CA 1.295 56.118 54.840 -0.028 0.000 0.760 569 L CB -0.768 41.343 42.059 0.086 0.000 0.893 569 L HN 0.347 nan 8.230 nan 0.000 0.434 570 Y N 1.206 121.187 120.300 -0.531 0.000 2.070 570 Y HA -0.249 4.301 4.550 -0.000 0.000 0.279 570 Y C 2.671 178.326 175.900 -0.407 0.000 1.134 570 Y CA 1.481 59.075 58.100 -0.843 0.000 1.113 570 Y CB -0.488 37.699 38.460 -0.455 0.000 0.981 570 Y HN -0.008 nan 8.280 nan 0.000 0.487 571 K N -0.366 119.945 120.400 -0.148 0.000 2.089 571 K HA -0.228 4.092 4.320 -0.000 0.000 0.210 571 K C 1.939 178.455 176.600 -0.138 0.000 1.048 571 K CA 1.952 58.141 56.287 -0.162 0.000 0.926 571 K CB -0.035 32.424 32.500 -0.068 0.000 0.714 571 K HN 0.332 nan 8.250 nan 0.000 0.448 572 E N -0.186 119.957 120.200 -0.094 0.000 2.102 572 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 572 E C 1.860 178.456 176.600 -0.008 0.000 0.971 572 E CA 0.888 57.260 56.400 -0.048 0.000 0.821 572 E CB 0.289 29.966 29.700 -0.037 0.000 0.777 572 E HN 0.294 nan 8.360 nan 0.000 0.460 573 L N -0.686 120.552 121.223 0.025 0.000 2.701 573 L HA 0.295 4.635 4.340 -0.000 0.000 0.238 573 L C 2.177 179.164 176.870 0.196 0.000 1.106 573 L CA 0.313 55.282 54.840 0.215 0.000 0.898 573 L CB -0.001 42.275 42.059 0.362 0.000 1.188 573 L HN 0.062 nan 8.230 nan 0.000 0.508 574 G N 0.562 109.331 108.800 -0.052 0.000 2.503 574 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.221 574 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.221 574 G C 0.965 175.870 174.900 0.009 0.000 1.131 574 G CA 1.184 46.226 45.100 -0.098 0.000 0.756 574 G HN 0.276 nan 8.290 nan 0.000 0.572 575 D N -0.374 119.992 120.400 -0.057 0.000 2.349 575 D HA 0.098 4.738 4.640 -0.000 0.000 0.224 575 D C 0.979 177.242 176.300 -0.062 0.000 1.029 575 D CA 0.458 54.422 54.000 -0.060 0.000 0.879 575 D CB 0.371 41.122 40.800 -0.083 0.000 0.906 575 D HN 0.216 nan 8.370 nan 0.000 0.528 576 D N -1.806 118.552 120.400 -0.071 0.000 2.430 576 D HA 0.005 4.644 4.640 -0.000 0.000 0.289 576 D C -0.637 175.399 176.300 -0.440 0.000 1.215 576 D CA -0.011 53.832 54.000 -0.261 0.000 0.838 576 D CB 1.111 41.688 40.800 -0.373 0.000 1.290 576 D HN 0.043 nan 8.370 nan 0.000 0.521 577 Y N -0.167 120.208 120.300 0.125 0.000 2.576 577 Y HA 0.572 5.122 4.550 -0.000 0.000 0.346 577 Y C -0.320 175.673 175.900 0.155 0.000 1.018 577 Y CA -1.002 57.170 58.100 0.120 0.000 1.050 577 Y CB 2.178 40.702 38.460 0.107 0.000 1.280 577 Y HN -0.383 nan 8.280 nan 0.000 0.474 578 V N 4.427 124.455 119.914 0.191 0.000 2.588 578 V HA 0.499 4.619 4.120 -0.000 0.000 0.304 578 V C -0.988 174.960 176.094 -0.243 0.000 1.042 578 V CA -0.902 61.361 62.300 -0.062 0.000 0.877 578 V CB 1.648 33.464 31.823 -0.012 0.000 0.996 578 V HN 0.701 nan 8.190 nan 0.000 0.425 579 I N 7.239 127.438 120.570 -0.619 0.000 2.312 579 I HA 0.450 4.620 4.170 -0.000 0.000 0.290 579 I C -0.684 175.231 176.117 -0.336 0.000 1.008 579 I CA -0.592 60.416 61.300 -0.487 0.000 1.226 579 I CB 0.915 38.538 38.000 -0.627 0.000 1.371 579 I HN 0.536 nan 8.210 nan 0.000 0.468 580 L N 8.119 129.221 121.223 -0.202 0.000 2.361 580 L HA 0.285 4.625 4.340 -0.000 0.000 0.278 580 L C -0.510 176.298 176.870 -0.104 0.000 1.113 580 L CA -0.338 54.415 54.840 -0.144 0.000 0.849 580 L CB 0.703 42.695 42.059 -0.112 0.000 1.155 580 L HN 0.534 nan 8.230 nan 0.000 0.452 581 L N 5.243 126.409 121.223 -0.094 0.000 2.277 581 L HA 0.416 4.755 4.340 -0.000 0.000 0.284 581 L C 0.251 177.083 176.870 -0.063 0.000 1.028 581 L CA -0.324 54.481 54.840 -0.058 0.000 0.835 581 L CB 1.083 43.107 42.059 -0.057 0.000 1.215 581 L HN 0.569 nan 8.230 nan 0.000 0.425 582 R N 4.523 124.980 120.500 -0.073 0.000 2.522 582 R HA 0.427 4.767 4.340 -0.000 0.000 0.290 582 R C -0.292 175.968 176.300 -0.066 0.000 1.216 582 R CA -0.474 55.594 56.100 -0.055 0.000 1.250 582 R CB 0.410 30.684 30.300 -0.044 0.000 1.143 582 R HN 0.462 nan 8.270 nan 0.000 0.553 583 M N 0.954 120.536 119.600 -0.030 0.000 2.336 583 M HA 0.227 4.707 4.480 -0.000 0.000 0.256 583 M C 0.770 177.152 176.300 0.136 0.000 1.176 583 M CA -0.604 54.708 55.300 0.021 0.000 0.948 583 M CB 0.006 32.626 32.600 0.034 0.000 1.393 583 M HN 0.498 nan 8.290 nan 0.000 0.528 584 H N -0.063 119.083 119.070 0.126 0.000 2.671 584 H HA 0.003 4.559 4.556 -0.000 0.000 0.372 584 H C 0.522 175.939 175.328 0.148 0.000 1.227 584 H CA 0.076 56.234 56.048 0.183 0.000 1.426 584 H CB 0.776 30.746 29.762 0.348 0.000 1.480 584 H HN 0.684 nan 8.280 nan 0.000 0.611 585 Y N 1.996 121.928 120.300 -0.613 0.000 2.352 585 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 585 Y C 1.631 177.345 175.900 -0.309 0.000 1.136 585 Y CA 0.789 58.642 58.100 -0.413 0.000 1.227 585 Y CB -0.164 38.051 38.460 -0.408 0.000 0.991 585 Y HN 0.417 nan 8.280 nan 0.000 0.545 586 L N 0.163 120.718 121.223 -1.114 0.000 2.131 586 L HA -0.055 4.284 4.340 -0.000 0.000 0.206 586 L C 2.365 179.150 176.870 -0.141 0.000 1.087 586 L CA 0.783 55.194 54.840 -0.714 0.000 0.767 586 L CB -0.256 41.536 42.059 -0.446 0.000 0.917 586 L HN 0.323 nan 8.230 nan 0.000 0.441 587 I N -1.190 119.419 120.570 0.064 0.000 2.439 587 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 587 I C 2.717 178.850 176.117 0.028 0.000 1.139 587 I CA 0.753 62.123 61.300 0.116 0.000 1.438 587 I CB -0.117 37.999 38.000 0.194 0.000 1.085 587 I HN 0.209 nan 8.210 nan 0.000 0.427 588 S N 2.365 118.058 115.700 -0.012 0.000 2.361 588 S HA -0.167 4.303 4.470 -0.000 0.000 0.214 588 S C 1.293 175.880 174.600 -0.020 0.000 1.034 588 S CA 1.722 59.914 58.200 -0.012 0.000 1.025 588 S CB -0.515 62.679 63.200 -0.009 0.000 0.996 588 S HN 0.572 nan 8.310 nan 0.000 0.422 589 N N 1.950 120.624 118.700 -0.044 0.000 2.938 589 N HA 0.278 5.018 4.740 -0.000 0.000 0.286 589 N C -0.253 175.240 175.510 -0.027 0.000 1.316 589 N CA 0.688 53.719 53.050 -0.031 0.000 1.063 589 N CB -0.316 38.152 38.487 -0.032 0.000 1.388 589 N HN 0.443 nan 8.380 nan 0.000 0.545 590 A N -0.420 122.393 122.820 -0.012 0.000 2.701 590 A HA 0.225 4.545 4.320 -0.000 0.000 0.197 590 A C -0.852 176.743 177.584 0.018 0.000 1.464 590 A CA -0.597 51.442 52.037 0.003 0.000 1.393 590 A CB -0.300 18.694 19.000 -0.010 0.000 1.108 590 A HN 0.346 nan 8.150 nan 0.000 0.570 591 L N 0.844 122.077 121.223 0.015 0.000 2.446 591 L HA 0.505 4.845 4.340 -0.000 0.000 0.268 591 L C -1.825 175.057 176.870 0.021 0.000 0.975 591 L CA -0.463 54.387 54.840 0.016 0.000 0.848 591 L CB 1.754 43.819 42.059 0.009 0.000 1.225 591 L HN 0.231 nan 8.230 nan 0.000 0.410 592 D N 5.279 125.697 120.400 0.030 0.000 2.411 592 D HA 0.235 4.874 4.640 -0.000 0.000 0.225 592 D C 0.220 176.567 176.300 0.079 0.000 1.156 592 D CA -0.035 53.988 54.000 0.038 0.000 0.874 592 D CB 0.844 41.660 40.800 0.027 0.000 1.034 592 D HN 0.490 nan 8.370 nan 0.000 0.502 593 L N 2.705 123.978 121.223 0.082 0.000 2.968 593 L HA 0.197 4.537 4.340 -0.000 0.000 0.235 593 L C 0.348 177.296 176.870 0.130 0.000 1.323 593 L CA -0.227 54.713 54.840 0.167 0.000 1.159 593 L CB -0.140 41.974 42.059 0.092 0.000 1.523 593 L HN 0.186 nan 8.230 nan 0.000 0.468 594 S N 0.369 116.094 115.700 0.042 0.000 2.499 594 S HA 0.444 4.914 4.470 -0.000 0.000 0.275 594 S C 1.094 175.555 174.600 -0.232 0.000 1.257 594 S CA 0.422 58.586 58.200 -0.061 0.000 1.050 594 S CB 1.252 64.418 63.200 -0.057 0.000 0.937 594 S HN 0.732 nan 8.310 nan 0.000 0.490 595 G N 2.407 111.073 108.800 -0.223 0.000 2.175 595 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.244 595 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.244 595 G C 0.177 174.769 174.900 -0.513 0.000 0.982 595 G CA 0.032 44.928 45.100 -0.340 0.000 0.641 595 G HN 0.704 nan 8.290 nan 0.000 0.527 596 Y N 1.440 121.641 120.300 -0.167 0.000 2.500 596 Y HA 0.264 4.814 4.550 -0.000 0.000 0.246 596 Y C 1.285 177.127 175.900 -0.097 0.000 1.146 596 Y CA -0.361 57.576 58.100 -0.271 0.000 1.230 596 Y CB 0.291 38.640 38.460 -0.185 0.000 1.214 596 Y HN 0.470 nan 8.280 nan 0.000 0.526 597 E N 1.599 121.839 120.200 0.066 0.000 2.765 597 E HA -0.184 4.166 4.350 -0.000 0.000 0.256 597 E C 0.038 176.705 176.600 0.112 0.000 0.935 597 E CA 0.677 57.118 56.400 0.068 0.000 0.954 597 E CB 0.122 29.843 29.700 0.035 0.000 0.908 597 E HN 0.371 nan 8.360 nan 0.000 0.500 598 N N 0.649 119.409 118.700 0.101 0.000 2.965 598 N HA -0.229 4.511 4.740 -0.000 0.000 0.232 598 N C -0.101 175.544 175.510 0.224 0.000 0.913 598 N CA 1.526 54.652 53.050 0.126 0.000 0.981 598 N CB -1.086 37.474 38.487 0.121 0.000 1.077 598 N HN 0.598 nan 8.380 nan 0.000 0.589 599 F N 0.501 120.493 119.950 0.070 0.000 2.539 599 F HA 0.513 5.040 4.527 -0.000 0.000 0.277 599 F C 0.624 176.424 175.800 -0.002 0.000 0.925 599 F CA 1.088 59.136 58.000 0.080 0.000 1.193 599 F CB -0.185 38.877 39.000 0.103 0.000 1.128 599 F HN -0.009 nan 8.300 nan 0.000 0.740 600 A N 2.525 125.242 122.820 -0.172 0.000 2.253 600 A HA 0.584 4.904 4.320 -0.000 0.000 0.316 600 A C -0.913 176.590 177.584 -0.136 0.000 1.327 600 A CA -0.467 51.389 52.037 -0.301 0.000 0.917 600 A CB -0.452 18.401 19.000 -0.245 0.000 1.162 600 A HN 0.228 nan 8.150 nan 0.000 0.535 601 I N 2.847 123.325 120.570 -0.153 0.000 2.330 601 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 601 I C -0.007 176.059 176.117 -0.086 0.000 1.001 601 I CA -0.530 60.714 61.300 -0.092 0.000 1.193 601 I CB 1.072 39.016 38.000 -0.094 0.000 1.345 601 I HN 0.596 nan 8.210 nan 0.000 0.461 602 D N 5.367 125.735 120.400 -0.054 0.000 2.458 602 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 602 D C 0.139 176.417 176.300 -0.037 0.000 1.146 602 D CA 0.541 54.518 54.000 -0.040 0.000 0.877 602 D CB 1.851 42.641 40.800 -0.017 0.000 1.176 602 D HN 0.347 nan 8.370 nan 0.000 0.461 603 V N 2.947 122.841 119.914 -0.034 0.000 3.355 603 V HA -0.033 4.086 4.120 -0.000 0.000 0.330 603 V C 1.304 177.407 176.094 0.015 0.000 1.479 603 V CA 0.150 62.433 62.300 -0.028 0.000 1.150 603 V CB 0.160 31.934 31.823 -0.082 0.000 1.044 603 V HN 0.577 nan 8.190 nan 0.000 0.501 604 S N 0.854 116.563 115.700 0.015 0.000 2.481 604 S HA -0.043 4.426 4.470 -0.000 0.000 0.231 604 S C 1.520 176.144 174.600 0.039 0.000 0.996 604 S CA 1.082 59.297 58.200 0.025 0.000 0.942 604 S CB -0.142 63.073 63.200 0.025 0.000 0.768 604 S HN 0.675 nan 8.310 nan 0.000 0.520 605 N N 0.464 119.199 118.700 0.059 0.000 2.402 605 N HA 0.094 4.834 4.740 -0.000 0.000 0.174 605 N C 0.248 175.808 175.510 0.084 0.000 1.027 605 N CA -0.023 53.064 53.050 0.060 0.000 0.891 605 N CB -0.394 38.130 38.487 0.062 0.000 1.016 605 N HN 0.478 nan 8.380 nan 0.000 0.439 606 Y N 3.791 124.072 120.300 -0.032 0.000 3.032 606 Y HA -0.230 4.320 4.550 -0.000 0.000 0.344 606 Y C 1.869 177.741 175.900 -0.047 0.000 1.273 606 Y CA -0.026 58.045 58.100 -0.049 0.000 1.588 606 Y CB 0.518 38.932 38.460 -0.077 0.000 1.209 606 Y HN 0.204 nan 8.280 nan 0.000 0.597 607 N N 2.759 121.192 118.700 -0.444 0.000 2.216 607 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 607 N C -0.245 175.098 175.510 -0.279 0.000 1.017 607 N CA 1.187 54.064 53.050 -0.289 0.000 0.861 607 N CB -0.110 38.247 38.487 -0.218 0.000 0.986 607 N HN 0.620 nan 8.380 nan 0.000 0.428 608 D N 0.843 120.932 120.400 -0.517 0.000 2.460 608 D HA 0.120 4.759 4.640 -0.000 0.000 0.232 608 D C 0.525 176.762 176.300 -0.105 0.000 1.079 608 D CA -0.440 53.426 54.000 -0.223 0.000 0.864 608 D CB 2.112 42.830 40.800 -0.136 0.000 1.048 608 D HN -0.100 nan 8.370 nan 0.000 0.523 609 V N 3.602 123.453 119.914 -0.104 0.000 2.548 609 V HA -0.156 3.963 4.120 -0.000 0.000 0.249 609 V C 1.869 177.686 176.094 -0.462 0.000 1.055 609 V CA 1.779 63.923 62.300 -0.260 0.000 1.065 609 V CB -0.009 31.621 31.823 -0.322 0.000 0.681 609 V HN 0.491 nan 8.190 nan 0.000 0.462 610 S N 0.020 115.602 115.700 -0.195 0.000 2.374 610 S HA -0.260 4.210 4.470 -0.000 0.000 0.227 610 S C 1.761 176.407 174.600 0.076 0.000 1.037 610 S CA 2.106 60.292 58.200 -0.023 0.000 1.024 610 S CB -0.338 62.899 63.200 0.061 0.000 0.861 610 S HN 0.766 nan 8.310 nan 0.000 0.456 611 E N 0.732 120.995 120.200 0.106 0.000 2.110 611 E HA -0.086 4.264 4.350 -0.000 0.000 0.193 611 E C 2.017 178.670 176.600 0.089 0.000 0.988 611 E CA 0.783 57.268 56.400 0.142 0.000 0.804 611 E CB -0.247 29.560 29.700 0.178 0.000 0.745 611 E HN 0.418 nan 8.360 nan 0.000 0.458 612 L N 0.126 121.362 121.223 0.022 0.000 2.127 612 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 612 L C 2.217 179.144 176.870 0.094 0.000 1.089 612 L CA 0.866 55.678 54.840 -0.047 0.000 0.757 612 L CB -0.337 41.634 42.059 -0.148 0.000 0.899 612 L HN 0.145 nan 8.230 nan 0.000 0.434 613 F N -0.110 119.940 119.950 0.167 0.000 2.128 613 F HA -0.151 4.376 4.527 -0.000 0.000 0.295 613 F C 2.393 178.350 175.800 0.261 0.000 1.100 613 F CA 0.694 58.863 58.000 0.282 0.000 1.260 613 F CB -1.089 38.133 39.000 0.369 0.000 1.009 613 F HN -0.082 nan 8.300 nan 0.000 0.476 614 L N 0.361 121.815 121.223 0.385 0.000 2.197 614 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 614 L C 1.792 178.781 176.870 0.197 0.000 1.095 614 L CA 1.448 56.445 54.840 0.262 0.000 0.764 614 L CB -0.684 41.508 42.059 0.222 0.000 0.897 614 L HN 0.276 nan 8.230 nan 0.000 0.436 615 I N -5.580 115.095 120.570 0.174 0.000 3.927 615 I HA 0.244 4.414 4.170 -0.000 0.000 0.332 615 I C 0.257 176.457 176.117 0.138 0.000 1.485 615 I CA -0.188 61.179 61.300 0.113 0.000 1.131 615 I CB 0.596 38.616 38.000 0.034 0.000 1.092 615 I HN -0.141 nan 8.210 nan 0.000 0.410 616 S N 1.297 117.135 115.700 0.230 0.000 2.454 616 S HA 0.345 4.814 4.470 -0.000 0.000 0.306 616 S C 0.295 175.064 174.600 0.281 0.000 1.100 616 S CA -0.593 57.744 58.200 0.229 0.000 1.087 616 S CB 1.672 65.010 63.200 0.231 0.000 1.019 616 S HN 0.270 nan 8.310 nan 0.000 0.480 617 D N 1.038 121.561 120.400 0.205 0.000 2.162 617 D HA 0.045 4.684 4.640 -0.000 0.000 0.205 617 D C 1.053 177.494 176.300 0.235 0.000 0.964 617 D CA 0.865 54.990 54.000 0.208 0.000 0.847 617 D CB 0.191 41.113 40.800 0.203 0.000 0.988 617 D HN 0.648 nan 8.370 nan 0.000 0.480 618 C N -0.600 118.799 119.300 0.165 0.000 3.161 618 C HA 0.790 5.250 4.460 -0.000 0.000 0.330 618 C C -0.861 174.107 174.990 -0.037 0.000 1.396 618 C CA -1.006 58.119 59.018 0.179 0.000 1.536 618 C CB 2.093 29.962 27.740 0.215 0.000 1.978 618 C HN 0.176 nan 8.230 nan 0.000 0.454 619 L N 2.328 123.465 121.223 -0.143 0.000 2.471 619 L HA 0.524 4.864 4.340 -0.000 0.000 0.263 619 L C -0.890 175.829 176.870 -0.251 0.000 0.985 619 L CA -0.359 54.238 54.840 -0.405 0.000 0.868 619 L CB 0.936 42.346 42.059 -1.082 0.000 1.203 619 L HN 0.822 nan 8.230 nan 0.000 0.429 620 I N 4.174 124.647 120.570 -0.161 0.000 2.379 620 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 620 I C 0.627 176.773 176.117 0.049 0.000 1.063 620 I CA 0.306 61.544 61.300 -0.102 0.000 1.351 620 I CB 1.410 39.286 38.000 -0.206 0.000 1.410 620 I HN 0.600 nan 8.210 nan 0.000 0.505 621 T N 3.734 118.238 114.554 -0.084 0.000 2.604 621 T HA 0.453 4.803 4.350 -0.000 0.000 0.267 621 T C -0.467 174.280 174.700 0.078 0.000 0.923 621 T CA -0.196 61.918 62.100 0.025 0.000 1.077 621 T CB 1.803 70.634 68.868 -0.062 0.000 1.392 621 T HN 0.717 nan 8.240 nan 0.000 0.531 622 D N -0.843 119.571 120.400 0.023 0.000 3.029 622 D HA 0.200 4.840 4.640 -0.000 0.000 0.181 622 D C -0.732 175.571 176.300 0.005 0.000 1.356 622 D CA -0.028 53.898 54.000 -0.123 0.000 1.532 622 D CB -0.166 40.224 40.800 -0.684 0.000 1.204 622 D HN 0.615 nan 8.370 nan 0.000 0.184 623 Y N 0.381 120.756 120.300 0.125 0.000 2.880 623 Y HA 0.699 5.248 4.550 -0.000 0.000 0.329 623 Y C 0.075 175.990 175.900 0.025 0.000 1.156 623 Y CA -0.929 57.208 58.100 0.061 0.000 1.348 623 Y CB 0.848 39.274 38.460 -0.057 0.000 1.280 623 Y HN 0.050 nan 8.280 nan 0.000 0.516 624 S N 0.513 116.305 115.700 0.152 0.000 2.569 624 S HA 0.244 4.714 4.470 -0.000 0.000 0.280 624 S C 0.636 175.327 174.600 0.152 0.000 1.111 624 S CA -0.671 57.607 58.200 0.130 0.000 0.887 624 S CB 1.824 65.084 63.200 0.100 0.000 1.095 624 S HN 0.490 nan 8.310 nan 0.000 0.476 625 S N 2.126 117.961 115.700 0.224 0.000 2.660 625 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 625 S C 1.250 176.059 174.600 0.348 0.000 0.966 625 S CA 0.780 59.204 58.200 0.374 0.000 0.940 625 S CB -0.599 62.810 63.200 0.348 0.000 0.773 625 S HN 0.538 nan 8.310 nan 0.000 0.535 626 V N 2.351 122.389 119.914 0.208 0.000 2.725 626 V HA -0.089 4.031 4.120 -0.000 0.000 0.247 626 V C 2.503 178.650 176.094 0.088 0.000 1.058 626 V CA 1.278 63.701 62.300 0.205 0.000 1.080 626 V CB -0.977 30.978 31.823 0.220 0.000 0.713 626 V HN 0.723 nan 8.190 nan 0.000 0.465 627 M N -0.449 119.132 119.600 -0.032 0.000 2.255 627 M HA -0.199 4.281 4.480 -0.000 0.000 0.259 627 M C 2.094 178.417 176.300 0.039 0.000 1.071 627 M CA 2.242 57.498 55.300 -0.074 0.000 1.074 627 M CB -0.994 31.537 32.600 -0.116 0.000 1.384 627 M HN 0.282 nan 8.290 nan 0.000 0.415 628 F N 1.787 121.877 119.950 0.233 0.000 2.128 628 F HA -0.077 4.450 4.527 -0.000 0.000 0.295 628 F C 2.336 178.221 175.800 0.142 0.000 1.100 628 F CA 1.364 59.449 58.000 0.141 0.000 1.260 628 F CB -1.011 37.993 39.000 0.006 0.000 1.009 628 F HN 0.207 nan 8.300 nan 0.000 0.476 629 D N -0.852 119.746 120.400 0.330 0.000 2.123 629 D HA -0.246 4.394 4.640 -0.000 0.000 0.196 629 D C 2.062 178.416 176.300 0.089 0.000 0.992 629 D CA 1.485 55.635 54.000 0.250 0.000 0.833 629 D CB -0.608 40.401 40.800 0.349 0.000 0.954 629 D HN 0.285 nan 8.370 nan 0.000 0.455 630 Y N 1.721 121.857 120.300 -0.274 0.000 2.242 630 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 630 Y C 2.419 178.286 175.900 -0.055 0.000 1.137 630 Y CA 1.461 59.293 58.100 -0.447 0.000 1.181 630 Y CB -0.596 37.467 38.460 -0.662 0.000 0.989 630 Y HN -0.060 nan 8.280 nan 0.000 0.527 631 G N 0.629 109.531 108.800 0.170 0.000 2.532 631 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.222 631 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.222 631 G C 1.733 176.765 174.900 0.219 0.000 1.102 631 G CA 1.308 46.605 45.100 0.328 0.000 0.742 631 G HN 0.530 nan 8.290 nan 0.000 0.577 632 I N -0.035 120.605 120.570 0.117 0.000 2.423 632 I HA -0.110 4.060 4.170 -0.000 0.000 0.254 632 I C 2.100 178.323 176.117 0.178 0.000 1.151 632 I CA 0.788 62.183 61.300 0.158 0.000 1.421 632 I CB -0.014 38.046 38.000 0.101 0.000 1.079 632 I HN 0.176 nan 8.210 nan 0.000 0.431 633 L N -0.028 121.177 121.223 -0.031 0.000 2.607 633 L HA 0.078 4.418 4.340 -0.000 0.000 0.228 633 L C 0.558 177.372 176.870 -0.093 0.000 1.123 633 L CA 0.070 54.849 54.840 -0.101 0.000 0.890 633 L CB -0.194 41.690 42.059 -0.292 0.000 1.103 633 L HN 0.098 nan 8.230 nan 0.000 0.468 634 K N 0.798 121.189 120.400 -0.015 0.000 3.156 634 K HA -0.220 4.100 4.320 -0.000 0.000 0.266 634 K C 0.057 176.630 176.600 -0.044 0.000 0.966 634 K CA 0.483 56.772 56.287 0.004 0.000 0.719 634 K CB -0.979 31.491 32.500 -0.050 0.000 1.333 634 K HN 0.233 nan 8.250 nan 0.000 0.468 635 R N -0.045 120.382 120.500 -0.121 0.000 2.758 635 R HA 0.412 4.752 4.340 -0.000 0.000 0.265 635 R C -2.457 173.849 176.300 0.010 0.000 1.016 635 R CA -2.155 53.907 56.100 -0.064 0.000 1.040 635 R CB 0.683 30.907 30.300 -0.126 0.000 1.152 635 R HN -0.133 nan 8.270 nan 0.000 0.503 636 P HA 0.063 nan 4.420 nan 0.000 0.271 636 P C -1.222 176.049 177.300 -0.049 0.000 1.216 636 P CA -0.058 63.017 63.100 -0.042 0.000 0.776 636 P CB 0.707 32.410 31.700 0.005 0.000 0.881 637 Q N 1.311 120.930 119.800 -0.302 0.000 2.433 637 Q HA 0.623 4.963 4.340 -0.000 0.000 0.279 637 Q C -1.094 174.463 176.000 -0.739 0.000 1.105 637 Q CA -0.564 55.011 55.803 -0.379 0.000 0.815 637 Q CB 2.021 30.517 28.738 -0.402 0.000 1.403 637 Q HN 0.354 nan 8.270 nan 0.000 0.435 638 F N 0.595 120.185 119.950 -0.601 0.000 2.565 638 F HA 0.496 5.023 4.527 -0.000 0.000 0.313 638 F C -0.774 174.655 175.800 -0.618 0.000 1.091 638 F CA -0.788 56.987 58.000 -0.374 0.000 0.915 638 F CB 1.423 40.308 39.000 -0.192 0.000 1.208 638 F HN 0.397 nan 8.300 nan 0.000 0.453 639 F N 3.287 123.340 119.950 0.171 0.000 2.359 639 F HA 0.261 4.788 4.527 -0.000 0.000 0.370 639 F C -0.328 175.633 175.800 0.268 0.000 1.077 639 F CA -0.746 57.343 58.000 0.148 0.000 1.136 639 F CB 0.691 39.704 39.000 0.021 0.000 1.387 639 F HN 0.356 nan 8.300 nan 0.000 0.468 640 F N 3.476 123.544 119.950 0.196 0.000 2.541 640 F HA 0.509 5.036 4.527 -0.000 0.000 0.347 640 F C 0.403 176.326 175.800 0.205 0.000 1.242 640 F CA -0.464 57.651 58.000 0.191 0.000 1.123 640 F CB 0.187 39.211 39.000 0.039 0.000 1.354 640 F HN 0.456 nan 8.300 nan 0.000 0.621 641 A N 6.439 129.216 122.820 -0.071 0.000 3.249 641 A HA 0.149 4.469 4.320 -0.000 0.000 0.297 641 A C 0.463 177.879 177.584 -0.281 0.000 1.302 641 A CA -0.649 51.254 52.037 -0.222 0.000 1.074 641 A CB -1.121 17.972 19.000 0.155 0.000 1.132 641 A HN 0.941 nan 8.150 nan 0.000 0.575 642 Y N -0.098 119.819 120.300 -0.639 0.000 2.651 642 Y HA -0.071 4.479 4.550 -0.000 0.000 0.293 642 Y C 0.439 176.271 175.900 -0.114 0.000 1.151 642 Y CA 0.783 58.654 58.100 -0.382 0.000 1.362 642 Y CB -0.496 37.660 38.460 -0.506 0.000 0.973 642 Y HN 0.487 nan 8.280 nan 0.000 0.561 643 D N -0.808 119.334 120.400 -0.429 0.000 2.740 643 D HA 0.078 4.718 4.640 -0.000 0.000 0.301 643 D C 1.096 177.351 176.300 -0.074 0.000 1.408 643 D CA -0.346 53.522 54.000 -0.220 0.000 0.808 643 D CB -1.098 39.509 40.800 -0.322 0.000 1.128 643 D HN 0.510 nan 8.370 nan 0.000 0.465 644 I N 0.308 120.847 120.570 -0.053 0.000 2.315 644 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 644 I C 0.396 176.488 176.117 -0.042 0.000 1.117 644 I CA 1.048 62.307 61.300 -0.069 0.000 1.404 644 I CB 0.315 38.304 38.000 -0.018 0.000 1.071 644 I HN -0.169 nan 8.210 nan 0.000 0.419 645 D N 1.362 121.756 120.400 -0.010 0.000 2.494 645 D HA -0.025 4.615 4.640 -0.000 0.000 0.249 645 D C 1.155 177.453 176.300 -0.003 0.000 1.223 645 D CA 0.487 54.482 54.000 -0.007 0.000 0.865 645 D CB 0.250 41.055 40.800 0.007 0.000 0.974 645 D HN 0.483 nan 8.370 nan 0.000 0.491 646 K N -0.816 119.593 120.400 0.015 0.000 2.412 646 K HA 0.032 4.352 4.320 -0.000 0.000 0.201 646 K C 0.120 176.704 176.600 -0.027 0.000 1.275 646 K CA -0.217 56.072 56.287 0.002 0.000 0.910 646 K CB 0.509 33.024 32.500 0.026 0.000 1.346 646 K HN -0.038 nan 8.250 nan 0.000 0.490 647 Y N 3.733 123.908 120.300 -0.209 0.000 2.733 647 Y HA -0.123 4.426 4.550 -0.000 0.000 0.359 647 Y C 0.082 175.812 175.900 -0.283 0.000 1.242 647 Y CA 0.496 58.424 58.100 -0.287 0.000 1.715 647 Y CB -0.694 37.480 38.460 -0.478 0.000 1.365 647 Y HN 0.276 nan 8.280 nan 0.000 0.488 648 D N 0.302 120.614 120.400 -0.147 0.000 2.614 648 D HA -0.367 4.272 4.640 -0.000 0.000 0.182 648 D C 1.272 177.505 176.300 -0.111 0.000 1.067 648 D CA 1.549 55.465 54.000 -0.141 0.000 1.053 648 D CB -0.501 40.194 40.800 -0.175 0.000 1.117 648 D HN 0.740 nan 8.370 nan 0.000 0.438 649 K N -2.111 118.229 120.400 -0.100 0.000 10.883 649 K HA -0.235 4.084 4.320 -0.000 0.000 0.526 649 K C 0.924 177.468 176.600 -0.092 0.000 0.382 649 K CA 2.288 58.528 56.287 -0.078 0.000 1.943 649 K CB -1.716 30.750 32.500 -0.057 0.000 0.766 649 K HN 0.344 nan 8.250 nan 0.000 1.214 650 G N 2.070 110.816 108.800 -0.091 0.000 2.603 650 G HA2 0.553 4.512 3.960 -0.000 0.000 0.324 650 G HA3 0.553 4.512 3.960 -0.000 0.000 0.324 650 G C -0.265 174.559 174.900 -0.127 0.000 1.178 650 G CA -0.617 44.427 45.100 -0.093 0.000 1.023 650 G HN 0.264 nan 8.290 nan 0.000 0.482 651 L N 0.680 121.782 121.223 -0.202 0.000 2.260 651 L HA 0.615 4.955 4.340 -0.000 0.000 0.289 651 L C 0.734 177.488 176.870 -0.193 0.000 1.057 651 L CA -1.012 53.660 54.840 -0.280 0.000 0.811 651 L CB 1.416 43.126 42.059 -0.582 0.000 1.184 651 L HN 0.358 nan 8.230 nan 0.000 0.429 652 R N 2.363 122.798 120.500 -0.109 0.000 2.334 652 R HA 0.172 4.512 4.340 -0.000 0.000 0.216 652 R C 1.818 178.106 176.300 -0.019 0.000 0.905 652 R CA 0.441 56.520 56.100 -0.036 0.000 1.064 652 R CB 0.632 30.917 30.300 -0.025 0.000 1.046 652 R HN 0.977 nan 8.270 nan 0.000 0.508 653 G N 0.072 108.859 108.800 -0.022 0.000 2.744 653 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.211 653 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.211 653 G C -0.075 174.980 174.900 0.257 0.000 1.143 653 G CA 0.261 45.398 45.100 0.062 0.000 0.788 653 G HN 0.019 nan 8.290 nan 0.000 0.534 654 F N -1.129 118.739 119.950 -0.137 0.000 2.480 654 F HA 0.564 5.091 4.527 -0.000 0.000 0.329 654 F C 0.734 176.520 175.800 -0.024 0.000 1.091 654 F CA -2.399 55.550 58.000 -0.086 0.000 0.972 654 F CB 1.434 40.445 39.000 0.019 0.000 1.150 654 F HN -0.086 nan 8.300 nan 0.000 0.467 655 Y N 0.982 121.466 120.300 0.307 0.000 2.153 655 Y HA -0.080 4.470 4.550 -0.000 0.000 0.289 655 Y C 1.394 177.500 175.900 0.345 0.000 1.127 655 Y CA 0.806 59.051 58.100 0.243 0.000 1.131 655 Y CB -0.486 38.061 38.460 0.146 0.000 0.995 655 Y HN 0.485 nan 8.280 nan 0.000 0.505 656 M N 0.069 120.048 119.600 0.632 0.000 2.198 656 M HA 0.211 4.690 4.480 -0.000 0.000 0.315 656 M C -0.018 176.514 176.300 0.386 0.000 1.134 656 M CA -0.401 55.198 55.300 0.498 0.000 1.171 656 M CB 0.293 33.162 32.600 0.447 0.000 1.413 656 M HN -0.019 nan 8.290 nan 0.000 0.467 657 N N 0.926 119.799 118.700 0.287 0.000 2.415 657 N HA 0.070 4.810 4.740 -0.000 0.000 0.250 657 N C -0.331 175.302 175.510 0.206 0.000 1.127 657 N CA -0.060 53.118 53.050 0.215 0.000 0.945 657 N CB 0.008 38.581 38.487 0.143 0.000 1.196 657 N HN 0.791 nan 8.380 nan 0.000 0.499 658 Y N 3.855 124.215 120.300 0.100 0.000 2.133 658 Y HA -0.103 4.447 4.550 -0.000 0.000 0.287 658 Y C 1.698 177.583 175.900 -0.025 0.000 1.134 658 Y CA 1.591 59.725 58.100 0.058 0.000 1.133 658 Y CB 0.077 38.568 38.460 0.052 0.000 0.987 658 Y HN 0.537 nan 8.280 nan 0.000 0.502 659 M N 0.113 119.771 119.600 0.097 0.000 2.706 659 M HA -0.100 4.380 4.480 -0.000 0.000 0.251 659 M C 1.187 177.454 176.300 -0.056 0.000 1.070 659 M CA 1.273 56.575 55.300 0.004 0.000 1.073 659 M CB -0.181 32.447 32.600 0.047 0.000 1.449 659 M HN 0.313 nan 8.290 nan 0.000 0.531 660 E N -0.620 119.546 120.200 -0.056 0.000 3.312 660 E HA 0.053 4.403 4.350 -0.000 0.000 0.178 660 E C -0.061 176.516 176.600 -0.038 0.000 1.204 660 E CA 0.396 56.780 56.400 -0.027 0.000 1.335 660 E CB 0.453 30.166 29.700 0.021 0.000 1.680 660 E HN 0.311 nan 8.360 nan 0.000 0.503 661 D N 2.601 123.005 120.400 0.007 0.000 3.072 661 D HA 0.121 4.760 4.640 -0.000 0.000 0.250 661 D C 0.207 176.543 176.300 0.061 0.000 1.304 661 D CA -0.082 53.964 54.000 0.077 0.000 0.861 661 D CB -0.453 40.447 40.800 0.167 0.000 1.062 661 D HN 0.219 nan 8.370 nan 0.000 0.481 662 L N -3.409 117.680 121.223 -0.223 0.000 2.322 662 L HA 0.672 5.012 4.340 -0.000 0.000 0.269 662 L C -2.335 174.254 176.870 -0.469 0.000 1.012 662 L CA -2.349 52.162 54.840 -0.548 0.000 0.815 662 L CB 2.102 43.498 42.059 -1.104 0.000 1.295 662 L HN -0.387 nan 8.230 nan 0.000 0.438 663 P HA 0.259 nan 4.420 nan 0.000 0.256 663 P C 0.139 177.299 177.300 -0.232 0.000 1.384 663 P CA 0.125 63.050 63.100 -0.291 0.000 0.879 663 P CB 0.490 31.928 31.700 -0.437 0.000 1.403 664 G N -0.178 108.460 108.800 -0.270 0.000 2.645 664 G HA2 0.553 4.513 3.960 -0.000 0.000 0.292 664 G HA3 0.553 4.513 3.960 -0.000 0.000 0.292 664 G C -3.494 171.100 174.900 -0.509 0.000 1.415 664 G CA -1.398 43.295 45.100 -0.677 0.000 0.785 664 G HN -0.320 nan 8.290 nan 0.000 0.483 665 P HA 0.488 nan 4.420 nan 0.000 0.281 665 P C -0.402 176.900 177.300 0.003 0.000 1.249 665 P CA -0.495 62.492 63.100 -0.189 0.000 0.810 665 P CB 1.221 32.874 31.700 -0.079 0.000 1.008 666 I N 2.370 122.901 120.570 -0.065 0.000 2.325 666 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 666 I C -0.195 175.877 176.117 -0.076 0.000 1.019 666 I CA -0.467 60.864 61.300 0.051 0.000 1.302 666 I CB 0.159 38.191 38.000 0.052 0.000 1.401 666 I HN 0.285 nan 8.210 nan 0.000 0.485 667 Y N 3.273 123.728 120.300 0.259 0.000 2.409 667 Y HA 0.257 4.807 4.550 -0.001 0.000 0.339 667 Y C 1.367 177.450 175.900 0.306 0.000 1.033 667 Y CA -0.502 57.763 58.100 0.275 0.000 1.094 667 Y CB 2.041 40.669 38.460 0.280 0.000 1.210 667 Y HN 0.618 nan 8.280 nan 0.000 0.456 668 T N -3.084 111.713 114.554 0.405 0.000 2.971 668 T HA 0.097 4.447 4.350 -0.000 0.000 0.252 668 T C 0.136 175.084 174.700 0.413 0.000 1.022 668 T CA -0.113 62.167 62.100 0.300 0.000 0.980 668 T CB 0.305 69.288 68.868 0.193 0.000 1.044 668 T HN 0.580 nan 8.240 nan 0.000 0.501 669 E N 2.104 122.579 120.200 0.459 0.000 2.227 669 E HA 0.338 4.687 4.350 -0.000 0.000 0.268 669 E C -2.529 174.199 176.600 0.213 0.000 0.907 669 E CA -2.206 54.429 56.400 0.391 0.000 0.786 669 E CB 2.531 32.438 29.700 0.345 0.000 1.191 669 E HN -0.075 nan 8.360 nan 0.000 0.411 670 P HA 0.001 nan 4.420 nan 0.000 0.222 670 P C 0.712 177.604 177.300 -0.681 0.000 1.153 670 P CA 0.848 63.480 63.100 -0.780 0.000 0.798 670 P CB -0.085 30.962 31.700 -1.089 0.000 0.796 671 Y N 0.044 120.259 120.300 -0.142 0.000 2.293 671 Y HA -0.004 4.546 4.550 -0.000 0.000 0.291 671 Y C 2.679 178.492 175.900 -0.144 0.000 1.137 671 Y CA 1.731 59.757 58.100 -0.124 0.000 1.202 671 Y CB -1.470 36.963 38.460 -0.044 0.000 0.990 671 Y HN -0.020 nan 8.280 nan 0.000 0.537 672 G N -0.948 107.834 108.800 -0.030 0.000 2.662 672 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.212 672 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.212 672 G C 1.610 176.219 174.900 -0.485 0.000 1.141 672 G CA 0.038 45.097 45.100 -0.069 0.000 0.797 672 G HN 0.342 nan 8.290 nan 0.000 0.531 673 L N 0.781 121.462 121.223 -0.904 0.000 1.970 673 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 673 L C 3.208 179.670 176.870 -0.680 0.000 1.071 673 L CA 1.783 55.944 54.840 -1.133 0.000 0.751 673 L CB -0.393 41.108 42.059 -0.931 0.000 0.889 673 L HN 0.294 nan 8.230 nan 0.000 0.432 674 A N 0.149 122.650 122.820 -0.531 0.000 1.903 674 A HA -0.253 4.066 4.320 -0.000 0.000 0.219 674 A C 2.210 179.649 177.584 -0.242 0.000 1.191 674 A CA 2.064 53.874 52.037 -0.378 0.000 0.638 674 A CB -0.455 18.373 19.000 -0.286 0.000 0.823 674 A HN 0.436 nan 8.150 nan 0.000 0.451 675 K N -0.468 119.831 120.400 -0.167 0.000 1.967 675 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 675 K C 1.905 178.472 176.600 -0.055 0.000 1.044 675 K CA 1.575 57.820 56.287 -0.070 0.000 0.942 675 K CB -0.966 31.526 32.500 -0.014 0.000 0.726 675 K HN 0.633 nan 8.250 nan 0.000 0.440 676 E N 1.309 121.485 120.200 -0.039 0.000 2.253 676 E HA -0.218 4.131 4.350 -0.000 0.000 0.202 676 E C 1.654 178.288 176.600 0.057 0.000 1.014 676 E CA 0.962 57.406 56.400 0.072 0.000 0.823 676 E CB -0.202 29.612 29.700 0.189 0.000 0.736 676 E HN 0.147 nan 8.360 nan 0.000 0.478 677 L N 0.000 121.125 121.223 -0.164 0.000 2.610 677 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 677 L C 1.640 178.447 176.870 -0.105 0.000 1.149 677 L CA 1.094 55.741 54.840 -0.321 0.000 0.872 677 L CB -0.161 41.484 42.059 -0.690 0.000 0.992 677 L HN -0.020 nan 8.230 nan 0.000 0.447 678 K N 0.043 120.456 120.400 0.021 0.000 2.005 678 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 678 K C 0.862 177.571 176.600 0.181 0.000 1.044 678 K CA 0.713 57.081 56.287 0.134 0.000 0.942 678 K CB -0.046 32.498 32.500 0.075 0.000 0.727 678 K HN 0.201 nan 8.250 nan 0.000 0.439 679 N N 1.505 120.286 118.700 0.135 0.000 2.521 679 N HA 0.014 4.754 4.740 -0.000 0.000 0.236 679 N C 0.534 176.146 175.510 0.170 0.000 1.067 679 N CA 0.137 53.269 53.050 0.136 0.000 0.939 679 N CB 0.380 38.929 38.487 0.102 0.000 1.201 679 N HN 0.190 nan 8.380 nan 0.000 0.511 680 L N 2.272 123.615 121.223 0.200 0.000 2.083 680 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 680 L C 0.809 177.781 176.870 0.169 0.000 1.083 680 L CA 1.397 56.365 54.840 0.214 0.000 0.752 680 L CB 0.010 42.208 42.059 0.231 0.000 0.899 680 L HN 0.455 nan 8.230 nan 0.000 0.433 681 D N -0.461 120.019 120.400 0.132 0.000 2.178 681 D HA -0.221 4.419 4.640 -0.000 0.000 0.202 681 D C 2.027 178.385 176.300 0.096 0.000 0.974 681 D CA 0.922 54.983 54.000 0.101 0.000 0.841 681 D CB -0.037 40.809 40.800 0.077 0.000 0.953 681 D HN 0.243 nan 8.370 nan 0.000 0.478 682 K N 0.777 121.241 120.400 0.107 0.000 2.365 682 K HA -0.053 4.267 4.320 -0.000 0.000 0.199 682 K C 1.222 177.898 176.600 0.128 0.000 1.045 682 K CA 0.730 57.077 56.287 0.099 0.000 0.962 682 K CB 0.308 32.864 32.500 0.094 0.000 0.759 682 K HN 0.081 nan 8.250 nan 0.000 0.469 683 V N 0.388 120.406 119.914 0.173 0.000 2.575 683 V HA -0.094 4.026 4.120 -0.000 0.000 0.242 683 V C 2.408 178.618 176.094 0.194 0.000 1.045 683 V CA 1.232 63.671 62.300 0.232 0.000 1.065 683 V CB -0.767 31.196 31.823 0.234 0.000 0.717 683 V HN 0.282 nan 8.190 nan 0.000 0.467 684 Q N 0.595 120.476 119.800 0.134 0.000 2.197 684 Q HA -0.239 4.101 4.340 -0.000 0.000 0.207 684 Q C 2.195 178.247 176.000 0.088 0.000 0.984 684 Q CA 2.055 57.918 55.803 0.100 0.000 0.869 684 Q CB -0.295 28.494 28.738 0.086 0.000 0.906 684 Q HN 0.711 nan 8.270 nan 0.000 0.426 685 Q N -0.710 119.137 119.800 0.077 0.000 2.061 685 Q HA -0.112 4.228 4.340 -0.000 0.000 0.195 685 Q C 2.079 178.089 176.000 0.016 0.000 0.967 685 Q CA 1.147 56.977 55.803 0.043 0.000 0.829 685 Q CB -0.085 28.674 28.738 0.035 0.000 0.900 685 Q HN 0.556 nan 8.270 nan 0.000 0.450 686 Q N -0.463 119.339 119.800 0.003 0.000 2.234 686 Q HA -0.185 4.154 4.340 -0.000 0.000 0.206 686 Q C 0.713 176.557 176.000 -0.261 0.000 0.980 686 Q CA 1.390 57.119 55.803 -0.123 0.000 0.869 686 Q CB 0.168 28.827 28.738 -0.132 0.000 0.912 686 Q HN 0.419 nan 8.270 nan 0.000 0.436 687 Y N -1.275 119.014 120.300 -0.017 0.000 2.444 687 Y HA 0.064 4.614 4.550 -0.000 0.000 0.249 687 Y C 1.952 177.841 175.900 -0.018 0.000 1.134 687 Y CA -0.034 58.045 58.100 -0.033 0.000 1.261 687 Y CB 0.527 38.940 38.460 -0.078 0.000 1.143 687 Y HN 0.133 nan 8.280 nan 0.000 0.523 688 Q N 1.141 121.004 119.800 0.104 0.000 2.217 688 Q HA -0.233 4.106 4.340 -0.000 0.000 0.209 688 Q C 1.767 177.806 176.000 0.065 0.000 0.988 688 Q CA 1.969 57.814 55.803 0.070 0.000 0.878 688 Q CB 0.038 28.798 28.738 0.037 0.000 0.909 688 Q HN 0.378 nan 8.270 nan 0.000 0.424 689 E N 0.436 120.662 120.200 0.044 0.000 2.012 689 E HA -0.256 4.093 4.350 -0.000 0.000 0.211 689 E C 1.896 178.545 176.600 0.082 0.000 1.029 689 E CA 1.799 58.221 56.400 0.038 0.000 0.867 689 E CB -0.294 29.404 29.700 -0.003 0.000 0.790 689 E HN 0.423 nan 8.360 nan 0.000 0.482 690 K N 0.327 120.796 120.400 0.115 0.000 2.103 690 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 690 K C 2.324 179.030 176.600 0.178 0.000 1.048 690 K CA 0.866 57.240 56.287 0.145 0.000 0.930 690 K CB -0.226 32.372 32.500 0.164 0.000 0.716 690 K HN 0.175 nan 8.250 nan 0.000 0.444 691 I N 1.352 122.017 120.570 0.159 0.000 2.264 691 I HA -0.302 3.868 4.170 -0.000 0.000 0.248 691 I C 1.765 178.027 176.117 0.242 0.000 1.111 691 I CA 1.247 62.650 61.300 0.172 0.000 1.382 691 I CB -0.287 37.778 38.000 0.109 0.000 1.060 691 I HN 0.207 nan 8.210 nan 0.000 0.418 692 D N 0.994 121.492 120.400 0.163 0.000 2.091 692 D HA -0.090 4.549 4.640 -0.000 0.000 0.199 692 D C 2.260 178.682 176.300 0.203 0.000 0.980 692 D CA 1.555 55.635 54.000 0.134 0.000 0.831 692 D CB -0.134 40.694 40.800 0.046 0.000 0.987 692 D HN 0.281 nan 8.370 nan 0.000 0.460 693 A N 0.401 123.324 122.820 0.172 0.000 2.024 693 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 693 A C 2.049 179.751 177.584 0.198 0.000 1.164 693 A CA 0.932 53.057 52.037 0.146 0.000 0.643 693 A CB -0.898 18.168 19.000 0.110 0.000 0.806 693 A HN 0.247 nan 8.150 nan 0.000 0.451 694 F N -0.874 119.169 119.950 0.154 0.000 2.113 694 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 694 F C 2.099 178.086 175.800 0.311 0.000 1.103 694 F CA 1.735 59.889 58.000 0.256 0.000 1.248 694 F CB -0.645 38.492 39.000 0.229 0.000 0.999 694 F HN 0.402 nan 8.300 nan 0.000 0.475 695 Y N 1.079 121.480 120.300 0.168 0.000 2.165 695 Y HA -0.267 4.282 4.550 -0.000 0.000 0.286 695 Y C 2.204 178.072 175.900 -0.053 0.000 1.155 695 Y CA 2.082 60.209 58.100 0.045 0.000 1.164 695 Y CB -0.575 37.938 38.460 0.088 0.000 0.978 695 Y HN 0.044 nan 8.280 nan 0.000 0.513 696 D N -0.006 120.526 120.400 0.219 0.000 2.218 696 D HA -0.168 4.472 4.640 -0.000 0.000 0.204 696 D C 2.059 178.247 176.300 -0.186 0.000 0.976 696 D CA 1.185 55.226 54.000 0.067 0.000 0.853 696 D CB -0.268 40.579 40.800 0.079 0.000 0.939 696 D HN 0.435 nan 8.370 nan 0.000 0.481 697 R N -1.003 119.283 120.500 -0.357 0.000 2.173 697 R HA -0.003 4.337 4.340 -0.000 0.000 0.208 697 R C 1.082 176.811 176.300 -0.952 0.000 1.035 697 R CA 0.733 56.396 56.100 -0.729 0.000 1.004 697 R CB 0.206 29.870 30.300 -1.061 0.000 0.917 697 R HN 0.089 nan 8.270 nan 0.000 0.462 698 F N -2.785 116.928 119.950 -0.394 0.000 2.729 698 F HA 0.190 4.717 4.527 -0.000 0.000 0.304 698 F C 1.379 176.957 175.800 -0.369 0.000 1.008 698 F CA -0.414 57.347 58.000 -0.398 0.000 1.188 698 F CB 0.531 39.239 39.000 -0.486 0.000 0.980 698 F HN -0.040 nan 8.300 nan 0.000 0.627 699 C N -0.061 119.025 119.300 -0.357 0.000 3.038 699 C HA 0.143 4.603 4.460 -0.000 0.000 0.279 699 C C 2.381 176.925 174.990 -0.744 0.000 1.276 699 C CA 0.404 59.114 59.018 -0.513 0.000 1.697 699 C CB -1.311 26.074 27.740 -0.593 0.000 2.032 699 C HN 0.451 nan 8.230 nan 0.000 0.636 700 S N 0.734 116.064 115.700 -0.616 0.000 2.515 700 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 700 S C 1.267 175.759 174.600 -0.179 0.000 0.987 700 S CA 0.818 58.802 58.200 -0.360 0.000 0.936 700 S CB -0.399 62.704 63.200 -0.162 0.000 0.766 700 S HN 0.431 nan 8.310 nan 0.000 0.528 701 V N 1.255 121.055 119.914 -0.190 0.000 3.590 701 V HA 0.152 4.272 4.120 -0.000 0.000 0.265 701 V C -0.099 175.927 176.094 -0.113 0.000 1.239 701 V CA 0.225 62.444 62.300 -0.136 0.000 1.117 701 V CB -0.537 31.198 31.823 -0.146 0.000 0.818 701 V HN 0.357 nan 8.190 nan 0.000 0.451 702 D N 1.352 121.689 120.400 -0.104 0.000 2.304 702 D HA 0.217 4.857 4.640 -0.000 0.000 0.250 702 D C 0.867 177.157 176.300 -0.017 0.000 1.107 702 D CA 0.141 54.109 54.000 -0.054 0.000 0.885 702 D CB 0.444 41.231 40.800 -0.021 0.000 1.192 702 D HN 0.523 nan 8.370 nan 0.000 0.436 703 N N 0.858 119.553 118.700 -0.008 0.000 2.116 703 N HA 0.157 4.897 4.740 -0.000 0.000 0.230 703 N C 0.961 176.486 175.510 0.025 0.000 1.326 703 N CA -0.420 52.638 53.050 0.012 0.000 0.867 703 N CB 0.991 39.476 38.487 -0.002 0.000 1.174 703 N HN 0.488 nan 8.380 nan 0.000 0.506 704 G N 1.606 110.422 108.800 0.027 0.000 2.168 704 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.263 704 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.263 704 G C 0.573 175.488 174.900 0.024 0.000 0.977 704 G CA 0.656 45.779 45.100 0.038 0.000 0.659 704 G HN 0.446 nan 8.290 nan 0.000 0.533 705 K N -0.235 120.168 120.400 0.005 0.000 2.358 705 K HA 0.558 4.878 4.320 -0.000 0.000 0.200 705 K C 2.567 179.152 176.600 -0.026 0.000 1.030 705 K CA 0.499 56.777 56.287 -0.014 0.000 1.097 705 K CB 0.396 32.899 32.500 0.005 0.000 0.862 705 K HN 0.371 nan 8.250 nan 0.000 0.534 706 A N 1.699 124.512 122.820 -0.011 0.000 1.884 706 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 706 A C 2.184 179.771 177.584 0.005 0.000 1.197 706 A CA 2.247 54.287 52.037 0.005 0.000 0.637 706 A CB -0.657 18.352 19.000 0.015 0.000 0.827 706 A HN 0.202 nan 8.150 nan 0.000 0.450 707 S N -0.659 115.031 115.700 -0.017 0.000 2.359 707 S HA -0.269 4.201 4.470 -0.000 0.000 0.224 707 S C 2.152 176.526 174.600 -0.376 0.000 1.035 707 S CA 1.640 59.811 58.200 -0.048 0.000 1.018 707 S CB -0.407 62.831 63.200 0.063 0.000 0.876 707 S HN 0.783 nan 8.310 nan 0.000 0.448 708 Q N -0.251 119.177 119.800 -0.619 0.000 2.119 708 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 708 Q C 1.986 177.712 176.000 -0.457 0.000 0.972 708 Q CA 1.300 56.426 55.803 -1.129 0.000 0.847 708 Q CB -0.337 27.999 28.738 -0.671 0.000 0.903 708 Q HN 0.666 nan 8.270 nan 0.000 0.433 709 Y N 0.292 120.429 120.300 -0.272 0.000 2.224 709 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 709 Y C 1.836 177.663 175.900 -0.122 0.000 1.146 709 Y CA 1.255 59.268 58.100 -0.145 0.000 1.182 709 Y CB 0.146 38.544 38.460 -0.104 0.000 0.983 709 Y HN 0.206 nan 8.280 nan 0.000 0.524 710 I N -0.433 120.129 120.570 -0.013 0.000 2.584 710 I HA -0.075 4.095 4.170 -0.000 0.000 0.255 710 I C 2.570 178.674 176.117 -0.022 0.000 1.145 710 I CA 1.267 62.552 61.300 -0.025 0.000 1.462 710 I CB -1.798 36.234 38.000 0.053 0.000 1.102 710 I HN 0.329 nan 8.210 nan 0.000 0.433 711 G N 0.831 109.621 108.800 -0.017 0.000 2.421 711 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.216 711 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.216 711 G C 1.284 176.301 174.900 0.194 0.000 1.171 711 G CA 0.771 46.013 45.100 0.236 0.000 0.775 711 G HN 0.287 nan 8.290 nan 0.000 0.543 712 D N -0.066 120.391 120.400 0.095 0.000 2.149 712 D HA -0.051 4.589 4.640 -0.000 0.000 0.201 712 D C 2.359 178.635 176.300 -0.040 0.000 0.972 712 D CA 0.296 54.355 54.000 0.099 0.000 0.835 712 D CB -0.292 40.526 40.800 0.030 0.000 0.966 712 D HN 0.224 nan 8.370 nan 0.000 0.476 713 L N 0.763 121.856 121.223 -0.217 0.000 2.046 713 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 713 L C 2.034 178.825 176.870 -0.133 0.000 1.077 713 L CA 1.350 56.040 54.840 -0.250 0.000 0.747 713 L CB -0.486 41.329 42.059 -0.405 0.000 0.896 713 L HN -0.012 nan 8.230 nan 0.000 0.432 714 I N -1.128 119.363 120.570 -0.132 0.000 2.142 714 I HA -0.357 3.813 4.170 -0.000 0.000 0.240 714 I C 2.540 178.469 176.117 -0.313 0.000 1.078 714 I CA 1.642 62.772 61.300 -0.284 0.000 1.343 714 I CB -0.427 37.391 38.000 -0.304 0.000 1.046 714 I HN 0.470 nan 8.210 nan 0.000 0.405 715 H N 1.565 120.459 119.070 -0.294 0.000 2.265 715 H HA -0.286 4.270 4.556 -0.000 0.000 0.295 715 H C 2.247 177.510 175.328 -0.108 0.000 1.084 715 H CA 2.442 58.335 56.048 -0.259 0.000 1.261 715 H CB -0.157 29.364 29.762 -0.402 0.000 1.360 715 H HN 0.111 nan 8.280 nan 0.000 0.487 716 K N -0.315 120.061 120.400 -0.039 0.000 2.286 716 K HA -0.183 4.137 4.320 -0.000 0.000 0.203 716 K C 1.341 177.891 176.600 -0.083 0.000 1.045 716 K CA 1.879 58.131 56.287 -0.058 0.000 0.935 716 K CB -0.021 32.487 32.500 0.013 0.000 0.737 716 K HN 0.382 nan 8.250 nan 0.000 0.460 717 D N 0.774 121.129 120.400 -0.074 0.000 2.120 717 D HA -0.078 4.562 4.640 -0.000 0.000 0.202 717 D C 1.415 177.694 176.300 -0.035 0.000 0.972 717 D CA 1.150 55.159 54.000 0.015 0.000 0.837 717 D CB 0.021 40.959 40.800 0.230 0.000 0.989 717 D HN 0.488 nan 8.370 nan 0.000 0.469 718 I N -1.887 118.578 120.570 -0.174 0.000 3.832 718 I HA 0.250 4.420 4.170 -0.000 0.000 0.324 718 I C 1.065 177.073 176.117 -0.181 0.000 1.447 718 I CA 0.292 61.471 61.300 -0.202 0.000 1.242 718 I CB 0.156 37.907 38.000 -0.415 0.000 1.212 718 I HN -0.178 nan 8.210 nan 0.000 0.415 719 K N 0.745 121.047 120.400 -0.163 0.000 2.462 719 K HA 0.153 4.473 4.320 -0.000 0.000 0.201 719 K C 1.567 178.131 176.600 -0.061 0.000 1.268 719 K CA -0.017 56.193 56.287 -0.128 0.000 0.933 719 K CB 0.523 32.901 32.500 -0.204 0.000 1.162 719 K HN 0.302 nan 8.250 nan 0.000 0.527 720 E N 1.083 121.252 120.200 -0.052 0.000 2.046 720 E HA -0.131 4.219 4.350 -0.000 0.000 0.190 720 E C 1.160 177.749 176.600 -0.019 0.000 0.982 720 E CA 0.916 57.302 56.400 -0.024 0.000 0.800 720 E CB 0.126 29.819 29.700 -0.012 0.000 0.756 720 E HN 0.348 nan 8.360 nan 0.000 0.449 721 Q N 0.378 120.164 119.800 -0.023 0.000 2.547 721 Q HA -0.029 4.311 4.340 -0.000 0.000 0.217 721 Q C -0.069 175.919 176.000 -0.020 0.000 0.978 721 Q CA 0.120 55.912 55.803 -0.019 0.000 0.962 721 Q CB 0.130 28.859 28.738 -0.015 0.000 0.990 721 Q HN -0.017 nan 8.270 nan 0.000 0.538 722 L N 1.069 122.281 121.223 -0.018 0.000 2.959 722 L HA 0.334 4.674 4.340 -0.000 0.000 0.236 722 L C -0.614 176.255 176.870 -0.002 0.000 1.296 722 L CA 0.353 55.189 54.840 -0.007 0.000 1.047 722 L CB 0.003 42.061 42.059 -0.002 0.000 1.395 722 L HN 0.051 nan 8.230 nan 0.000 0.492 723 E N 0.000 120.198 120.200 -0.003 0.000 2.725 723 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 723 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 723 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 723 E HN 0.000 nan 8.360 nan 0.000 0.440