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_B DATA FIRST_RESID 313 DATA SEQUENCE AFKVNQFRKT LRHVKNIVLR RKNKERSLYD LTDKEDNVKP KTIVFESFGG DATA SEQUENCE KNYSDSPKYI YEYMQKYYPN YRYIWSFKNP DKNVVPGSAE KVKRNSAEYY DATA SEQUENCE QAYSEASHWV SNARTPLYLN KKENQTYIQT WNGTPLKRLA NDMKVVRMPG DATA SEQUENCE TTTPKYKRNF NRETSRWDYL ISPNRYSTEI FRSAFWMDEE RILEIGYPRN DATA SEQUENCE DVLVNRANDQ EYLDEIRTHL NLPSDKKVIM YAPTWRDDEF VSKGXXLFEL 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 0.000 177.625 177.584 0.068 0.000 1.274 313 A CA 0.000 52.067 52.037 0.050 0.000 0.836 313 A CB 0.000 19.011 19.000 0.019 0.000 0.831 314 F N 2.583 122.511 119.950 -0.037 0.000 2.593 314 F HA 0.198 4.725 4.527 0.000 0.000 0.393 314 F C 0.791 176.574 175.800 -0.027 0.000 1.037 314 F CA 1.080 59.053 58.000 -0.045 0.000 1.195 314 F CB 0.475 39.426 39.000 -0.081 0.000 1.034 314 F HN 0.110 nan 8.300 nan 0.000 0.552 315 K N 6.758 126.952 120.400 -0.343 0.000 2.220 315 K HA 0.092 4.412 4.320 0.000 0.000 0.283 315 K C 0.900 177.433 176.600 -0.111 0.000 1.098 315 K CA -0.263 55.920 56.287 -0.173 0.000 0.928 315 K CB 1.065 33.463 32.500 -0.170 0.000 1.214 315 K HN 0.712 nan 8.250 nan 0.000 0.442 316 V N 4.040 124.047 119.914 0.156 0.000 2.295 316 V HA -0.309 3.811 4.120 0.000 0.000 0.246 316 V C 1.330 177.560 176.094 0.227 0.000 1.049 316 V CA 2.103 64.586 62.300 0.305 0.000 1.024 316 V CB -0.164 31.801 31.823 0.236 0.000 0.648 316 V HN 0.738 nan 8.190 nan 0.000 0.447 317 N N 0.255 119.022 118.700 0.112 0.000 2.043 317 N HA -0.253 4.487 4.740 0.000 0.000 0.193 317 N C 1.817 177.358 175.510 0.052 0.000 1.037 317 N CA 2.180 55.273 53.050 0.071 0.000 0.851 317 N CB -0.568 37.934 38.487 0.025 0.000 1.027 317 N HN 0.752 nan 8.380 nan 0.000 0.422 318 Q N -0.443 119.365 119.800 0.013 0.000 2.112 318 Q HA -0.232 4.108 4.340 0.000 0.000 0.206 318 Q C 1.933 177.948 176.000 0.025 0.000 0.987 318 Q CA 1.501 57.294 55.803 -0.018 0.000 0.858 318 Q CB -0.363 28.336 28.738 -0.066 0.000 0.905 318 Q HN 0.434 nan 8.270 nan 0.000 0.420 319 F N 1.079 120.990 119.950 -0.065 0.000 2.095 319 F HA -0.181 4.346 4.527 0.000 0.000 0.298 319 F C 2.177 178.007 175.800 0.050 0.000 1.104 319 F CA 1.867 59.877 58.000 0.016 0.000 1.232 319 F CB -0.182 38.926 39.000 0.181 0.000 0.987 319 F HN 0.007 nan 8.300 nan 0.000 0.475 320 R N 0.564 121.086 120.500 0.037 0.000 2.083 320 R HA -0.172 4.168 4.340 0.000 0.000 0.237 320 R C 2.204 178.431 176.300 -0.120 0.000 1.137 320 R CA 1.970 58.026 56.100 -0.074 0.000 0.951 320 R CB -0.491 29.840 30.300 0.052 0.000 0.851 320 R HN 0.363 nan 8.270 nan 0.000 0.434 321 K N -0.233 120.124 120.400 -0.071 0.000 2.097 321 K HA -0.060 4.260 4.320 0.000 0.000 0.206 321 K C 2.105 178.662 176.600 -0.071 0.000 1.049 321 K CA 1.575 57.823 56.287 -0.064 0.000 0.933 321 K CB -0.209 32.252 32.500 -0.064 0.000 0.717 321 K HN 0.132 nan 8.250 nan 0.000 0.442 322 T N 2.020 116.507 114.554 -0.111 0.000 2.746 322 T HA -0.098 4.252 4.350 0.000 0.000 0.267 322 T C 1.799 176.422 174.700 -0.128 0.000 1.039 322 T CA 0.910 62.954 62.100 -0.093 0.000 1.142 322 T CB -0.122 68.687 68.868 -0.098 0.000 0.866 322 T HN -0.022 nan 8.240 nan 0.000 0.444 323 L N 0.941 121.993 121.223 -0.285 0.000 2.017 323 L HA 0.060 4.400 4.340 0.000 0.000 0.208 323 L C 2.559 179.349 176.870 -0.135 0.000 1.073 323 L CA 1.588 56.273 54.840 -0.259 0.000 0.745 323 L CB -0.886 40.934 42.059 -0.398 0.000 0.894 323 L HN 0.135 nan 8.230 nan 0.000 0.432 324 R N -1.453 118.985 120.500 -0.104 0.000 2.094 324 R HA -0.265 4.075 4.340 0.000 0.000 0.239 324 R C 2.474 178.760 176.300 -0.023 0.000 1.137 324 R CA 1.918 57.987 56.100 -0.052 0.000 0.943 324 R CB -0.372 29.910 30.300 -0.030 0.000 0.850 324 R HN 0.468 nan 8.270 nan 0.000 0.433 325 H N -0.428 118.587 119.070 -0.092 0.000 2.353 325 H HA -0.050 4.506 4.556 0.000 0.000 0.300 325 H C 1.794 177.080 175.328 -0.068 0.000 1.090 325 H CA 1.924 57.925 56.048 -0.078 0.000 1.327 325 H CB -0.128 29.588 29.762 -0.078 0.000 1.383 325 H HN 0.064 nan 8.280 nan 0.000 0.508 326 V N 1.041 120.868 119.914 -0.145 0.000 2.343 326 V HA -0.263 3.857 4.120 0.000 0.000 0.247 326 V C 2.588 178.578 176.094 -0.173 0.000 1.051 326 V CA 2.182 64.372 62.300 -0.183 0.000 1.036 326 V CB -0.587 31.180 31.823 -0.092 0.000 0.654 326 V HN 0.449 nan 8.190 nan 0.000 0.451 327 K N 0.271 120.595 120.400 -0.126 0.000 2.001 327 K HA -0.279 4.041 4.320 0.000 0.000 0.214 327 K C 2.099 178.631 176.600 -0.113 0.000 1.050 327 K CA 2.231 58.460 56.287 -0.098 0.000 0.934 327 K CB -0.283 32.173 32.500 -0.073 0.000 0.718 327 K HN 0.434 nan 8.250 nan 0.000 0.443 328 N N 1.075 119.695 118.700 -0.133 0.000 2.043 328 N HA -0.201 4.539 4.740 0.000 0.000 0.193 328 N C 1.932 177.345 175.510 -0.162 0.000 1.037 328 N CA 1.333 54.306 53.050 -0.128 0.000 0.851 328 N CB -0.451 37.972 38.487 -0.106 0.000 1.027 328 N HN 0.191 nan 8.380 nan 0.000 0.422 329 I N 0.654 121.056 120.570 -0.279 0.000 2.163 329 I HA -0.221 3.950 4.170 0.000 0.000 0.243 329 I C 1.950 177.984 176.117 -0.139 0.000 1.085 329 I CA 0.861 62.013 61.300 -0.246 0.000 1.347 329 I CB -0.068 37.704 38.000 -0.379 0.000 1.044 329 I HN -0.095 nan 8.210 nan 0.000 0.408 330 V N 0.207 120.045 119.914 -0.126 0.000 2.427 330 V HA -0.228 3.892 4.120 0.000 0.000 0.248 330 V C 2.142 178.199 176.094 -0.061 0.000 1.051 330 V CA 1.416 63.669 62.300 -0.079 0.000 1.048 330 V CB -0.582 31.200 31.823 -0.068 0.000 0.666 330 V HN 0.364 nan 8.190 nan 0.000 0.456 331 L N -0.615 120.569 121.223 -0.066 0.000 2.610 331 L HA 0.116 4.456 4.340 0.000 0.000 0.232 331 L C 1.342 178.187 176.870 -0.042 0.000 1.149 331 L CA 0.411 55.222 54.840 -0.048 0.000 0.872 331 L CB -0.365 41.666 42.059 -0.046 0.000 0.992 331 L HN 0.360 nan 8.230 nan 0.000 0.447 332 R N -0.095 120.375 120.500 -0.049 0.000 3.770 332 R HA -0.133 4.207 4.340 0.000 0.000 0.305 332 R C -0.195 176.085 176.300 -0.034 0.000 1.184 332 R CA 0.249 56.326 56.100 -0.038 0.000 0.823 332 R CB -1.049 29.235 30.300 -0.026 0.000 1.285 332 R HN 0.256 nan 8.270 nan 0.000 0.499 333 R N 1.262 121.736 120.500 -0.043 0.000 2.590 333 R HA 0.019 4.359 4.340 0.000 0.000 0.274 333 R C 1.219 177.501 176.300 -0.030 0.000 1.061 333 R CA 0.057 56.135 56.100 -0.037 0.000 1.081 333 R CB 0.360 30.633 30.300 -0.044 0.000 0.984 333 R HN 0.186 nan 8.270 nan 0.000 0.448 334 K N 1.697 122.084 120.400 -0.022 0.000 2.280 334 K HA -0.072 4.248 4.320 0.000 0.000 0.202 334 K C 0.772 177.364 176.600 -0.012 0.000 1.047 334 K CA 0.871 57.151 56.287 -0.012 0.000 0.942 334 K CB 0.228 32.721 32.500 -0.011 0.000 0.739 334 K HN 0.382 nan 8.250 nan 0.000 0.457 335 N N 1.284 119.965 118.700 -0.031 0.000 2.521 335 N HA -0.088 4.653 4.740 0.000 0.000 0.188 335 N C 0.899 176.386 175.510 -0.037 0.000 1.146 335 N CA 0.572 53.593 53.050 -0.048 0.000 0.893 335 N CB 0.248 38.690 38.487 -0.075 0.000 0.975 335 N HN 0.370 nan 8.380 nan 0.000 0.451 336 K N 0.753 121.144 120.400 -0.014 0.000 2.173 336 K HA -0.138 4.182 4.320 0.000 0.000 0.207 336 K C 1.262 177.903 176.600 0.068 0.000 1.046 336 K CA 1.105 57.411 56.287 0.031 0.000 0.929 336 K CB 0.004 32.503 32.500 -0.002 0.000 0.720 336 K HN -0.036 nan 8.250 nan 0.000 0.453 337 E N 1.005 121.204 120.200 -0.003 0.000 2.150 337 E HA -0.144 4.206 4.350 0.000 0.000 0.193 337 E C 2.108 178.462 176.600 -0.409 0.000 0.985 337 E CA 1.009 57.370 56.400 -0.065 0.000 0.814 337 E CB -0.095 29.652 29.700 0.078 0.000 0.752 337 E HN 0.460 nan 8.360 nan 0.000 0.466 338 R N 1.052 121.275 120.500 -0.462 0.000 2.062 338 R HA -0.094 4.246 4.340 0.000 0.000 0.231 338 R C 2.408 178.553 176.300 -0.259 0.000 1.136 338 R CA 2.007 57.712 56.100 -0.659 0.000 0.948 338 R CB -0.204 29.913 30.300 -0.304 0.000 0.845 338 R HN 0.141 nan 8.270 nan 0.000 0.430 339 S N 0.639 116.284 115.700 -0.091 0.000 2.453 339 S HA -0.118 4.352 4.470 0.000 0.000 0.231 339 S C 1.889 176.406 174.600 -0.138 0.000 1.005 339 S CA 0.896 59.095 58.200 -0.001 0.000 0.949 339 S CB -0.367 62.913 63.200 0.134 0.000 0.774 339 S HN 0.374 nan 8.310 nan 0.000 0.510 340 L N 1.067 122.141 121.223 -0.248 0.000 2.027 340 L HA 0.046 4.386 4.340 0.000 0.000 0.206 340 L C 2.219 178.929 176.870 -0.266 0.000 1.074 340 L CA 1.697 56.211 54.840 -0.544 0.000 0.745 340 L CB -1.380 40.486 42.059 -0.322 0.000 0.898 340 L HN 0.332 nan 8.230 nan 0.000 0.433 341 Y N 0.766 120.883 120.300 -0.305 0.000 2.014 341 Y HA -0.354 4.196 4.550 0.000 0.000 0.272 341 Y C 2.421 178.235 175.900 -0.143 0.000 1.164 341 Y CA 2.367 60.337 58.100 -0.216 0.000 1.114 341 Y CB -0.965 37.291 38.460 -0.340 0.000 0.961 341 Y HN 0.458 nan 8.280 nan 0.000 0.489 342 D N 0.166 120.382 120.400 -0.307 0.000 2.182 342 D HA -0.210 4.430 4.640 0.000 0.000 0.201 342 D C 2.299 178.430 176.300 -0.282 0.000 0.986 342 D CA 1.311 55.099 54.000 -0.353 0.000 0.847 342 D CB -0.464 40.276 40.800 -0.101 0.000 0.942 342 D HN 0.540 nan 8.370 nan 0.000 0.467 343 L N -0.297 120.779 121.223 -0.245 0.000 2.093 343 L HA -0.106 4.234 4.340 0.000 0.000 0.208 343 L C 1.947 178.701 176.870 -0.193 0.000 1.085 343 L CA 1.857 56.573 54.840 -0.208 0.000 0.755 343 L CB -0.285 41.621 42.059 -0.256 0.000 0.904 343 L HN 0.269 nan 8.230 nan 0.000 0.435 344 T N -5.767 108.658 114.554 -0.215 0.000 2.985 344 T HA 0.009 4.359 4.350 0.000 0.000 0.254 344 T C 0.567 175.166 174.700 -0.168 0.000 1.021 344 T CA -0.343 61.661 62.100 -0.161 0.000 0.957 344 T CB -0.151 68.642 68.868 -0.126 0.000 1.047 344 T HN 0.061 nan 8.240 nan 0.000 0.511 345 D N 3.535 123.769 120.400 -0.276 0.000 2.376 345 D HA 0.100 4.740 4.640 0.000 0.000 0.278 345 D C 0.207 176.406 176.300 -0.168 0.000 1.384 345 D CA 0.191 54.020 54.000 -0.285 0.000 1.033 345 D CB 0.194 40.635 40.800 -0.599 0.000 1.102 345 D HN 0.644 nan 8.370 nan 0.000 0.530 346 K N 1.714 122.054 120.400 -0.100 0.000 2.118 346 K HA 0.293 4.613 4.320 0.000 0.000 0.254 346 K C 0.774 177.340 176.600 -0.055 0.000 0.961 346 K CA -0.892 55.350 56.287 -0.076 0.000 0.876 346 K CB 1.616 34.079 32.500 -0.061 0.000 1.077 346 K HN 0.104 nan 8.250 nan 0.000 0.440 347 E N 0.737 120.903 120.200 -0.057 0.000 2.455 347 E HA -0.218 4.132 4.350 0.000 0.000 0.202 347 E C 0.255 176.831 176.600 -0.041 0.000 1.045 347 E CA 1.099 57.467 56.400 -0.052 0.000 0.872 347 E CB 0.164 29.828 29.700 -0.059 0.000 0.792 347 E HN 0.588 nan 8.360 nan 0.000 0.542 348 D N -0.268 120.112 120.400 -0.034 0.000 2.305 348 D HA -0.014 4.626 4.640 0.000 0.000 0.206 348 D C 1.064 177.355 176.300 -0.014 0.000 0.974 348 D CA 0.356 54.340 54.000 -0.026 0.000 0.871 348 D CB -0.120 40.666 40.800 -0.024 0.000 0.947 348 D HN 0.298 nan 8.370 nan 0.000 0.516 349 N N 0.019 118.715 118.700 -0.006 0.000 2.430 349 N HA -0.074 4.666 4.740 0.000 0.000 0.186 349 N C 0.182 175.702 175.510 0.016 0.000 1.032 349 N CA -0.004 53.054 53.050 0.013 0.000 0.893 349 N CB 0.496 39.003 38.487 0.034 0.000 0.957 349 N HN -0.042 nan 8.380 nan 0.000 0.442 350 V N 2.004 121.919 119.914 0.003 0.000 2.529 350 V HA -0.009 4.111 4.120 0.000 0.000 0.292 350 V C 0.269 176.356 176.094 -0.012 0.000 1.028 350 V CA 0.610 62.907 62.300 -0.005 0.000 1.074 350 V CB 0.772 32.575 31.823 -0.033 0.000 0.958 350 V HN 0.122 nan 8.190 nan 0.000 0.481 351 K N 6.685 127.080 120.400 -0.009 0.000 2.449 351 K HA 0.341 4.661 4.320 0.000 0.000 0.257 351 K C -1.865 174.716 176.600 -0.031 0.000 0.989 351 K CA -1.663 54.616 56.287 -0.013 0.000 0.916 351 K CB 1.786 34.286 32.500 -0.001 0.000 1.136 351 K HN 0.309 nan 8.250 nan 0.000 0.439 352 P HA -0.259 nan 4.420 nan 0.000 0.219 352 P C 0.085 177.302 177.300 -0.138 0.000 1.151 352 P CA 1.416 64.475 63.100 -0.069 0.000 0.850 352 P CB 0.242 31.907 31.700 -0.059 0.000 0.784 353 K N -1.914 118.418 120.400 -0.113 0.000 2.444 353 K HA 0.108 4.428 4.320 0.000 0.000 0.193 353 K C 0.252 176.748 176.600 -0.174 0.000 1.024 353 K CA 0.399 56.585 56.287 -0.168 0.000 1.077 353 K CB -0.011 32.523 32.500 0.055 0.000 0.833 353 K HN 0.118 nan 8.250 nan 0.000 0.517 354 T N 1.653 116.135 114.554 -0.120 0.000 2.794 354 T HA 0.490 4.840 4.350 0.000 0.000 0.280 354 T C -0.279 174.386 174.700 -0.059 0.000 0.987 354 T CA -0.392 61.659 62.100 -0.081 0.000 0.993 354 T CB 1.018 69.867 68.868 -0.032 0.000 0.939 354 T HN -0.002 nan 8.240 nan 0.000 0.449 355 I N 3.676 124.230 120.570 -0.027 0.000 2.478 355 I HA 0.389 4.559 4.170 0.000 0.000 0.287 355 I C -0.214 175.962 176.117 0.100 0.000 1.042 355 I CA -1.273 60.058 61.300 0.052 0.000 1.067 355 I CB 1.936 40.044 38.000 0.180 0.000 1.233 355 I HN 0.319 nan 8.210 nan 0.000 0.431 356 V N 3.007 122.823 119.914 -0.162 0.000 2.567 356 V HA 0.570 4.690 4.120 0.000 0.000 0.289 356 V C -0.551 175.255 176.094 -0.481 0.000 1.049 356 V CA -0.517 61.580 62.300 -0.337 0.000 0.969 356 V CB 1.015 32.317 31.823 -0.869 0.000 0.995 356 V HN 0.446 nan 8.190 nan 0.000 0.471 357 F N 1.337 120.829 119.950 -0.762 0.000 2.546 357 F HA 0.776 5.303 4.527 0.000 0.000 0.320 357 F C 0.162 175.326 175.800 -1.059 0.000 1.076 357 F CA -0.534 56.828 58.000 -1.064 0.000 0.928 357 F CB 2.207 40.069 39.000 -1.897 0.000 1.189 357 F HN 0.661 nan 8.300 nan 0.000 0.465 358 E N 1.069 120.916 120.200 -0.589 0.000 2.354 358 E HA 0.435 4.785 4.350 0.000 0.000 0.283 358 E C -1.803 174.679 176.600 -0.196 0.000 0.938 358 E CA -0.602 55.599 56.400 -0.332 0.000 0.777 358 E CB 2.035 31.635 29.700 -0.168 0.000 1.222 358 E HN 0.616 nan 8.360 nan 0.000 0.423 359 S N 2.526 118.211 115.700 -0.024 0.000 2.526 359 S HA 0.537 5.007 4.470 0.000 0.000 0.293 359 S C -0.342 174.243 174.600 -0.025 0.000 1.092 359 S CA -0.532 57.598 58.200 -0.116 0.000 0.980 359 S CB 0.424 63.598 63.200 -0.044 0.000 1.048 359 S HN 0.565 nan 8.310 nan 0.000 0.483 360 F N 1.348 121.298 119.950 0.000 0.000 2.829 360 F HA -0.089 4.438 4.527 0.000 0.000 0.237 360 F C 1.573 177.372 175.800 -0.002 0.000 1.017 360 F CA 1.191 59.182 58.000 -0.016 0.000 0.882 360 F CB -1.887 37.103 39.000 -0.016 0.000 0.795 360 F HN 1.476 nan 8.300 nan 0.000 0.848 361 G N -0.372 108.492 108.800 0.108 0.000 2.341 361 G HA2 0.157 4.117 3.960 0.000 0.000 0.292 361 G HA3 0.157 4.117 3.960 0.000 0.000 0.292 361 G C 1.259 176.189 174.900 0.049 0.000 1.021 361 G CA 1.038 46.170 45.100 0.054 0.000 0.905 361 G HN 2.398 nan 8.290 nan 0.000 0.508 362 G N -0.551 108.290 108.800 0.069 0.000 2.198 362 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 362 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 362 G C 1.036 176.068 174.900 0.220 0.000 1.025 362 G CA 1.468 46.627 45.100 0.098 0.000 0.769 362 G HN 1.857 nan 8.290 nan 0.000 0.507 363 K N -1.281 119.245 120.400 0.211 0.000 2.211 363 K HA 0.191 4.511 4.320 0.000 0.000 0.201 363 K C 0.807 177.543 176.600 0.226 0.000 1.052 363 K CA 0.744 57.130 56.287 0.164 0.000 0.973 363 K CB 0.238 32.782 32.500 0.074 0.000 0.766 363 K HN 0.276 nan 8.250 nan 0.000 0.466 364 N N -0.449 118.452 118.700 0.334 0.000 2.469 364 N HA 0.165 4.905 4.740 0.000 0.000 0.286 364 N C -2.015 173.819 175.510 0.540 0.000 1.275 364 N CA -0.741 52.505 53.050 0.327 0.000 0.790 364 N CB 1.326 39.976 38.487 0.272 0.000 1.446 364 N HN 0.150 nan 8.380 nan 0.000 0.501 365 Y N 1.224 121.653 120.300 0.215 0.000 2.593 365 Y HA 0.508 5.058 4.550 0.000 0.000 0.331 365 Y C -0.424 175.479 175.900 0.004 0.000 0.986 365 Y CA -0.210 57.906 58.100 0.026 0.000 1.262 365 Y CB -0.193 38.110 38.460 -0.262 0.000 1.098 365 Y HN 0.579 nan 8.280 nan 0.000 0.506 366 S N 2.462 118.060 115.700 -0.171 0.000 2.724 366 S HA 0.572 5.042 4.470 0.000 0.000 0.278 366 S C -0.763 173.864 174.600 0.046 0.000 1.190 366 S CA -0.450 57.722 58.200 -0.046 0.000 0.860 366 S CB 1.514 64.788 63.200 0.123 0.000 1.206 366 S HN 0.754 nan 8.310 nan 0.000 0.507 367 D N -0.071 120.406 120.400 0.129 0.000 3.831 367 D HA -0.190 4.451 4.640 0.000 0.000 0.276 367 D C 1.107 177.489 176.300 0.135 0.000 2.100 367 D CA 1.572 55.616 54.000 0.074 0.000 1.140 367 D CB -1.041 39.682 40.800 -0.128 0.000 0.949 367 D HN 0.637 nan 8.370 nan 0.000 1.144 368 S N -0.616 115.103 115.700 0.031 0.000 2.383 368 S HA -0.075 4.395 4.470 0.000 0.000 0.229 368 S C -1.298 173.442 174.600 0.233 0.000 1.030 368 S CA 1.663 59.938 58.200 0.123 0.000 1.002 368 S CB -0.711 62.530 63.200 0.069 0.000 0.829 368 S HN 0.412 nan 8.310 nan 0.000 0.467 369 P HA -0.143 nan 4.420 nan 0.000 0.215 369 P C 1.430 179.062 177.300 0.552 0.000 1.153 369 P CA 1.132 64.426 63.100 0.324 0.000 0.853 369 P CB -0.014 31.765 31.700 0.132 0.000 0.788 370 K N -0.735 119.925 120.400 0.433 0.000 2.001 370 K HA -0.222 4.098 4.320 0.000 0.000 0.214 370 K C 1.946 178.708 176.600 0.270 0.000 1.050 370 K CA 1.810 58.179 56.287 0.138 0.000 0.934 370 K CB -0.724 31.572 32.500 -0.339 0.000 0.718 370 K HN 0.057 nan 8.250 nan 0.000 0.443 371 Y N 0.787 121.197 120.300 0.183 0.000 2.421 371 Y HA -0.074 4.476 4.550 0.000 0.000 0.292 371 Y C 2.002 178.054 175.900 0.252 0.000 1.136 371 Y CA 0.833 59.053 58.100 0.200 0.000 1.255 371 Y CB -0.068 38.489 38.460 0.162 0.000 0.991 371 Y HN 0.109 nan 8.280 nan 0.000 0.552 372 I N -1.673 119.167 120.570 0.449 0.000 2.286 372 I HA -0.313 3.857 4.170 0.000 0.000 0.245 372 I C 2.236 178.649 176.117 0.492 0.000 1.104 372 I CA 1.296 62.856 61.300 0.434 0.000 1.397 372 I CB -0.421 37.852 38.000 0.455 0.000 1.072 372 I HN 0.182 nan 8.210 nan 0.000 0.417 373 Y N 2.173 122.664 120.300 0.319 0.000 2.089 373 Y HA -0.265 4.285 4.550 0.000 0.000 0.282 373 Y C 2.448 178.357 175.900 0.015 0.000 1.139 373 Y CA 1.722 59.816 58.100 -0.010 0.000 1.123 373 Y CB -0.364 38.021 38.460 -0.125 0.000 0.980 373 Y HN 0.129 nan 8.280 nan 0.000 0.493 374 E N -1.114 119.095 120.200 0.014 0.000 2.160 374 E HA -0.295 4.055 4.350 0.000 0.000 0.195 374 E C 1.907 178.468 176.600 -0.065 0.000 0.991 374 E CA 1.528 57.848 56.400 -0.133 0.000 0.810 374 E CB -0.511 29.169 29.700 -0.034 0.000 0.742 374 E HN 0.705 nan 8.360 nan 0.000 0.466 375 Y N 0.894 121.190 120.300 -0.007 0.000 2.153 375 Y HA -0.129 4.421 4.550 0.000 0.000 0.289 375 Y C 2.185 178.137 175.900 0.086 0.000 1.127 375 Y CA 1.472 59.615 58.100 0.072 0.000 1.131 375 Y CB -0.059 38.464 38.460 0.104 0.000 0.995 375 Y HN -0.111 nan 8.280 nan 0.000 0.505 376 M N 0.266 120.050 119.600 0.306 0.000 2.539 376 M HA -0.201 4.279 4.480 0.000 0.000 0.261 376 M C 1.755 178.039 176.300 -0.027 0.000 1.069 376 M CA 1.054 56.551 55.300 0.328 0.000 1.081 376 M CB -0.165 32.769 32.600 0.558 0.000 1.412 376 M HN 0.428 nan 8.290 nan 0.000 0.482 377 Q N 0.223 119.812 119.800 -0.351 0.000 2.163 377 Q HA -0.092 4.248 4.340 0.000 0.000 0.198 377 Q C 1.911 177.742 176.000 -0.282 0.000 0.954 377 Q CA 1.150 56.690 55.803 -0.438 0.000 0.851 377 Q CB -0.068 28.278 28.738 -0.654 0.000 0.928 377 Q HN 0.509 nan 8.270 nan 0.000 0.459 378 K N -0.535 119.700 120.400 -0.275 0.000 2.155 378 K HA -0.104 4.216 4.320 0.000 0.000 0.203 378 K C 1.038 177.308 176.600 -0.550 0.000 1.052 378 K CA 1.042 57.107 56.287 -0.371 0.000 0.948 378 K CB 0.160 32.446 32.500 -0.358 0.000 0.728 378 K HN 0.137 nan 8.250 nan 0.000 0.448 379 Y N -2.139 117.812 120.300 -0.581 0.000 2.430 379 Y HA 0.140 4.690 4.550 0.000 0.000 0.248 379 Y C -0.178 175.154 175.900 -0.946 0.000 1.108 379 Y CA -0.521 57.090 58.100 -0.815 0.000 1.264 379 Y CB 0.910 38.681 38.460 -1.149 0.000 1.172 379 Y HN -0.062 nan 8.280 nan 0.000 0.520 380 Y N -1.111 119.144 120.300 -0.075 0.000 2.555 380 Y HA 0.351 4.901 4.550 0.000 0.000 0.317 380 Y C -2.331 173.504 175.900 -0.108 0.000 0.928 380 Y CA -3.176 54.834 58.100 -0.150 0.000 1.116 380 Y CB 0.227 38.645 38.460 -0.069 0.000 1.169 380 Y HN -0.028 nan 8.280 nan 0.000 0.627 381 P HA -0.091 nan 4.420 nan 0.000 0.228 381 P C 0.893 178.247 177.300 0.089 0.000 1.151 381 P CA 1.210 64.354 63.100 0.074 0.000 0.770 381 P CB 0.321 32.009 31.700 -0.021 0.000 0.786 382 N N -0.611 118.050 118.700 -0.066 0.000 2.094 382 N HA -0.206 4.535 4.740 0.000 0.000 0.191 382 N C 0.848 176.368 175.510 0.017 0.000 1.023 382 N CA 1.268 54.265 53.050 -0.088 0.000 0.857 382 N CB -1.326 37.035 38.487 -0.210 0.000 1.013 382 N HN 0.336 nan 8.380 nan 0.000 0.426 383 Y N 0.623 120.964 120.300 0.068 0.000 2.281 383 Y HA 0.183 4.733 4.550 0.000 0.000 0.337 383 Y C 1.272 176.976 175.900 -0.325 0.000 1.304 383 Y CA -1.174 56.817 58.100 -0.181 0.000 1.465 383 Y CB 0.646 38.887 38.460 -0.364 0.000 1.350 383 Y HN -0.185 nan 8.280 nan 0.000 0.575 384 R N 1.371 121.793 120.500 -0.130 0.000 2.221 384 R HA 0.264 4.604 4.340 0.000 0.000 0.327 384 R C -2.030 174.160 176.300 -0.182 0.000 1.033 384 R CA -0.286 55.765 56.100 -0.082 0.000 0.887 384 R CB 0.197 30.502 30.300 0.007 0.000 1.057 384 R HN 0.544 nan 8.270 nan 0.000 0.455 385 Y N 4.810 125.271 120.300 0.269 0.000 2.377 385 Y HA 0.464 5.014 4.550 0.000 0.000 0.339 385 Y C 0.124 176.170 175.900 0.243 0.000 1.011 385 Y CA -0.737 57.559 58.100 0.326 0.000 1.093 385 Y CB 1.593 40.337 38.460 0.473 0.000 1.201 385 Y HN 0.356 nan 8.280 nan 0.000 0.455 386 I N 2.260 123.018 120.570 0.314 0.000 2.533 386 I HA 0.276 4.446 4.170 0.000 0.000 0.290 386 I C -1.386 174.782 176.117 0.086 0.000 1.056 386 I CA -0.751 60.657 61.300 0.180 0.000 1.057 386 I CB 1.756 39.776 38.000 0.033 0.000 1.240 386 I HN 0.526 nan 8.210 nan 0.000 0.423 387 W N 4.263 125.552 121.300 -0.018 0.000 2.478 387 W HA 0.474 5.134 4.660 0.000 0.000 0.318 387 W C 0.437 176.756 176.519 -0.333 0.000 1.062 387 W CA -0.426 56.797 57.345 -0.204 0.000 1.210 387 W CB 1.958 31.286 29.460 -0.220 0.000 1.325 387 W HN 0.302 nan 8.180 nan 0.000 0.496 388 S N 3.713 119.233 115.700 -0.301 0.000 2.480 388 S HA 0.733 5.203 4.470 0.000 0.000 0.286 388 S C -0.984 173.328 174.600 -0.480 0.000 1.180 388 S CA -0.276 57.811 58.200 -0.188 0.000 1.075 388 S CB 0.027 63.270 63.200 0.072 0.000 0.996 388 S HN 0.248 nan 8.310 nan 0.000 0.487 389 F N 2.477 122.490 119.950 0.105 0.000 2.640 389 F HA 0.540 5.067 4.527 0.000 0.000 0.324 389 F C 1.155 176.934 175.800 -0.035 0.000 1.077 389 F CA -0.996 57.041 58.000 0.062 0.000 0.965 389 F CB 1.577 40.618 39.000 0.069 0.000 1.351 389 F HN 0.491 nan 8.300 nan 0.000 0.487 390 K N -0.064 120.446 120.400 0.184 0.000 2.044 390 K HA 0.083 4.403 4.320 0.000 0.000 0.204 390 K C -0.189 176.435 176.600 0.040 0.000 1.049 390 K CA 1.053 57.365 56.287 0.042 0.000 0.945 390 K CB 0.040 32.549 32.500 0.016 0.000 0.724 390 K HN 0.313 nan 8.250 nan 0.000 0.440 391 N N 0.506 119.240 118.700 0.056 0.000 2.804 391 N HA 0.169 4.909 4.740 0.000 0.000 0.251 391 N C -2.427 173.056 175.510 -0.045 0.000 1.250 391 N CA -1.488 51.562 53.050 0.000 0.000 0.820 391 N CB 1.569 40.035 38.487 -0.035 0.000 1.156 391 N HN -0.136 nan 8.380 nan 0.000 0.512 392 P HA -0.097 nan 4.420 nan 0.000 0.218 392 P C 0.759 177.943 177.300 -0.193 0.000 1.148 392 P CA 1.043 64.079 63.100 -0.108 0.000 0.822 392 P CB 0.521 32.271 31.700 0.083 0.000 0.784 393 D N -0.535 119.799 120.400 -0.110 0.000 2.309 393 D HA -0.111 4.529 4.640 0.000 0.000 0.212 393 D C 1.125 177.339 176.300 -0.142 0.000 0.968 393 D CA 1.009 54.944 54.000 -0.108 0.000 0.882 393 D CB -0.031 40.730 40.800 -0.065 0.000 0.918 393 D HN 0.334 nan 8.370 nan 0.000 0.503 394 K N 0.342 120.640 120.400 -0.170 0.000 2.397 394 K HA 0.137 4.457 4.320 0.000 0.000 0.202 394 K C 0.121 176.577 176.600 -0.241 0.000 1.022 394 K CA -0.181 56.006 56.287 -0.167 0.000 1.141 394 K CB 0.764 33.191 32.500 -0.121 0.000 0.857 394 K HN -0.005 nan 8.250 nan 0.000 0.514 395 N N 0.563 119.038 118.700 -0.376 0.000 2.265 395 N HA 0.311 5.051 4.740 0.000 0.000 0.300 395 N C -1.417 173.795 175.510 -0.497 0.000 1.148 395 N CA -0.498 52.242 53.050 -0.517 0.000 0.772 395 N CB 2.817 40.687 38.487 -1.028 0.000 1.434 395 N HN -0.260 nan 8.380 nan 0.000 0.481 396 V N 1.653 121.286 119.914 -0.470 0.000 2.531 396 V HA 0.418 4.538 4.120 0.000 0.000 0.301 396 V C -0.701 174.979 176.094 -0.690 0.000 1.034 396 V CA -0.618 61.413 62.300 -0.449 0.000 0.865 396 V CB 2.006 33.642 31.823 -0.312 0.000 0.995 396 V HN 0.354 nan 8.190 nan 0.000 0.424 397 V N 7.226 126.757 119.914 -0.638 0.000 2.407 397 V HA 0.434 4.554 4.120 0.000 0.000 0.291 397 V C -2.224 173.591 176.094 -0.465 0.000 1.018 397 V CA -1.779 59.998 62.300 -0.872 0.000 0.842 397 V CB 1.571 32.949 31.823 -0.742 0.000 0.996 397 V HN 0.767 nan 8.190 nan 0.000 0.426 398 P HA 0.476 nan 4.420 nan 0.000 0.267 398 P C 0.512 177.810 177.300 -0.004 0.000 1.200 398 P CA 1.167 64.176 63.100 -0.152 0.000 0.772 398 P CB 0.540 32.178 31.700 -0.105 0.000 0.855 399 G N 1.237 110.030 108.800 -0.012 0.000 2.610 399 G HA2 -0.147 3.813 3.960 0.000 0.000 0.304 399 G HA3 -0.147 3.813 3.960 0.000 0.000 0.304 399 G C 0.926 175.880 174.900 0.089 0.000 1.309 399 G CA 0.020 45.137 45.100 0.029 0.000 0.906 399 G HN 0.602 nan 8.290 nan 0.000 0.521 400 S N -0.029 115.750 115.700 0.132 0.000 2.453 400 S HA 0.442 4.912 4.470 0.000 0.000 0.231 400 S C 1.721 176.469 174.600 0.246 0.000 1.005 400 S CA 1.761 60.068 58.200 0.177 0.000 0.949 400 S CB -0.390 62.941 63.200 0.217 0.000 0.774 400 S HN 2.406 nan 8.310 nan 0.000 0.510 401 A N 2.291 125.322 122.820 0.352 0.000 2.613 401 A HA 0.209 4.529 4.320 0.000 0.000 0.230 401 A C 0.401 178.130 177.584 0.241 0.000 1.051 401 A CA 0.040 52.307 52.037 0.382 0.000 0.754 401 A CB -0.113 19.105 19.000 0.364 0.000 0.979 401 A HN 0.707 nan 8.150 nan 0.000 0.510 402 E N 1.419 121.764 120.200 0.243 0.000 2.202 402 E HA 0.540 4.890 4.350 0.000 0.000 0.272 402 E C -1.013 175.720 176.600 0.221 0.000 0.951 402 E CA -0.922 55.587 56.400 0.182 0.000 0.813 402 E CB 1.388 31.175 29.700 0.144 0.000 1.151 402 E HN 0.547 nan 8.360 nan 0.000 0.398 403 K N 1.186 121.710 120.400 0.206 0.000 2.159 403 K HA 0.432 4.752 4.320 0.000 0.000 0.266 403 K C -0.524 176.210 176.600 0.223 0.000 0.975 403 K CA -0.821 55.642 56.287 0.293 0.000 0.865 403 K CB 1.851 34.531 32.500 0.300 0.000 1.087 403 K HN 0.464 nan 8.250 nan 0.000 0.446 404 V N -0.848 119.205 119.914 0.233 0.000 2.864 404 V HA 0.523 4.643 4.120 0.000 0.000 0.314 404 V C -0.521 175.676 176.094 0.171 0.000 1.073 404 V CA -1.114 61.291 62.300 0.176 0.000 0.956 404 V CB 1.722 33.644 31.823 0.166 0.000 1.023 404 V HN 0.726 nan 8.190 nan 0.000 0.435 405 K N 2.056 122.518 120.400 0.102 0.000 2.098 405 K HA 0.516 4.836 4.320 0.000 0.000 0.261 405 K C 0.002 176.516 176.600 -0.145 0.000 0.987 405 K CA -0.806 55.496 56.287 0.025 0.000 0.916 405 K CB 1.242 33.753 32.500 0.019 0.000 1.039 405 K HN 0.829 nan 8.250 nan 0.000 0.455 406 R N 2.283 122.589 120.500 -0.323 0.000 2.491 406 R HA 0.031 4.371 4.340 0.000 0.000 0.283 406 R C 0.010 175.962 176.300 -0.580 0.000 1.072 406 R CA 0.535 56.136 56.100 -0.832 0.000 1.048 406 R CB 0.197 30.099 30.300 -0.664 0.000 0.983 406 R HN 0.881 nan 8.270 nan 0.000 0.450 407 N N 0.041 118.287 118.700 -0.756 0.000 2.800 407 N HA -0.193 4.547 4.740 0.000 0.000 0.250 407 N C -0.860 174.739 175.510 0.149 0.000 1.078 407 N CA 1.335 54.312 53.050 -0.122 0.000 0.804 407 N CB -0.756 37.706 38.487 -0.041 0.000 1.135 407 N HN 0.657 nan 8.380 nan 0.000 0.565 408 S N -0.913 114.829 115.700 0.071 0.000 2.525 408 S HA 0.710 5.180 4.470 0.000 0.000 0.290 408 S C 1.447 176.209 174.600 0.270 0.000 1.152 408 S CA -0.030 58.263 58.200 0.154 0.000 1.072 408 S CB 2.267 65.516 63.200 0.083 0.000 1.027 408 S HN 0.281 nan 8.310 nan 0.000 0.500 409 A N 2.300 125.267 122.820 0.244 0.000 2.009 409 A HA -0.202 4.118 4.320 0.000 0.000 0.222 409 A C 1.844 179.560 177.584 0.220 0.000 1.175 409 A CA 2.289 54.473 52.037 0.246 0.000 0.651 409 A CB -1.033 18.059 19.000 0.153 0.000 0.815 409 A HN 0.912 nan 8.150 nan 0.000 0.459 410 E N -1.757 118.547 120.200 0.173 0.000 2.072 410 E HA -0.101 4.249 4.350 0.000 0.000 0.190 410 E C 1.739 178.423 176.600 0.139 0.000 0.982 410 E CA 1.191 57.674 56.400 0.139 0.000 0.803 410 E CB -0.527 29.243 29.700 0.115 0.000 0.755 410 E HN 0.765 nan 8.360 nan 0.000 0.453 411 Y N 0.283 120.574 120.300 -0.014 0.000 2.081 411 Y HA -0.350 4.200 4.550 0.000 0.000 0.280 411 Y C 1.716 177.539 175.900 -0.127 0.000 1.163 411 Y CA 1.788 59.816 58.100 -0.120 0.000 1.135 411 Y CB -0.583 37.695 38.460 -0.303 0.000 0.970 411 Y HN 0.094 nan 8.280 nan 0.000 0.498 412 Y N 0.233 120.466 120.300 -0.112 0.000 2.293 412 Y HA -0.202 4.348 4.550 0.000 0.000 0.291 412 Y C 2.730 178.570 175.900 -0.100 0.000 1.137 412 Y CA 1.644 59.522 58.100 -0.370 0.000 1.202 412 Y CB -0.749 37.512 38.460 -0.332 0.000 0.990 412 Y HN 0.225 nan 8.280 nan 0.000 0.537 413 Q N -0.185 119.711 119.800 0.159 0.000 2.061 413 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 413 Q C 2.591 178.629 176.000 0.064 0.000 0.984 413 Q CA 1.613 57.497 55.803 0.134 0.000 0.846 413 Q CB -0.365 28.436 28.738 0.106 0.000 0.902 413 Q HN 0.541 nan 8.270 nan 0.000 0.421 414 A N -0.258 122.547 122.820 -0.025 0.000 1.908 414 A HA -0.202 4.118 4.320 0.000 0.000 0.218 414 A C 1.677 179.127 177.584 -0.224 0.000 1.181 414 A CA 1.419 53.373 52.037 -0.138 0.000 0.627 414 A CB -0.798 18.068 19.000 -0.222 0.000 0.818 414 A HN 0.451 nan 8.150 nan 0.000 0.445 415 Y N -0.756 119.372 120.300 -0.288 0.000 2.395 415 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 415 Y C 3.071 179.076 175.900 0.176 0.000 1.123 415 Y CA 1.092 59.047 58.100 -0.241 0.000 1.227 415 Y CB -0.183 37.855 38.460 -0.703 0.000 1.012 415 Y HN 0.350 nan 8.280 nan 0.000 0.552 416 S N 0.113 116.012 115.700 0.331 0.000 2.356 416 S HA -0.205 4.265 4.470 0.000 0.000 0.223 416 S C 1.854 176.573 174.600 0.197 0.000 1.032 416 S CA 1.842 60.255 58.200 0.356 0.000 1.005 416 S CB -0.145 63.265 63.200 0.350 0.000 0.867 416 S HN 0.540 nan 8.310 nan 0.000 0.449 417 E N 0.993 121.270 120.200 0.128 0.000 2.112 417 E HA 0.163 4.513 4.350 0.000 0.000 0.190 417 E C 0.985 177.616 176.600 0.053 0.000 0.979 417 E CA 0.403 56.844 56.400 0.068 0.000 0.814 417 E CB -0.229 29.496 29.700 0.041 0.000 0.762 417 E HN 0.549 nan 8.360 nan 0.000 0.460 418 A N 1.880 124.739 122.820 0.065 0.000 2.565 418 A HA 0.009 4.329 4.320 0.000 0.000 0.237 418 A C 1.342 178.956 177.584 0.051 0.000 1.053 418 A CA 0.617 52.690 52.037 0.060 0.000 0.755 418 A CB 0.253 19.285 19.000 0.052 0.000 0.980 418 A HN 0.240 nan 8.150 nan 0.000 0.506 419 S N 1.406 117.107 115.700 0.001 0.000 2.524 419 S HA 0.158 4.629 4.470 0.000 0.000 0.216 419 S C 0.337 174.762 174.600 -0.290 0.000 0.987 419 S CA 0.543 58.680 58.200 -0.105 0.000 0.909 419 S CB -0.207 62.975 63.200 -0.031 0.000 0.781 419 S HN 0.810 nan 8.310 nan 0.000 0.521 420 H N -0.985 118.051 119.070 -0.058 0.000 2.865 420 H HA 0.529 5.085 4.556 0.000 0.000 0.362 420 H C -1.792 173.607 175.328 0.118 0.000 1.114 420 H CA -0.552 55.472 56.048 -0.040 0.000 1.208 420 H CB 0.760 30.473 29.762 -0.082 0.000 1.727 420 H HN 0.217 nan 8.280 nan 0.000 0.534 421 W N 3.086 124.337 121.300 -0.081 0.000 2.475 421 W HA 0.554 5.214 4.660 0.000 0.000 0.317 421 W C -0.884 175.560 176.519 -0.124 0.000 1.046 421 W CA -0.755 56.480 57.345 -0.183 0.000 1.215 421 W CB 1.281 30.601 29.460 -0.234 0.000 1.335 421 W HN 0.229 nan 8.180 nan 0.000 0.471 422 V N 3.465 123.257 119.914 -0.202 0.000 2.409 422 V HA 0.675 4.795 4.120 0.000 0.000 0.291 422 V C -0.132 175.847 176.094 -0.192 0.000 1.020 422 V CA -0.590 61.553 62.300 -0.260 0.000 0.848 422 V CB 1.356 32.762 31.823 -0.696 0.000 0.990 422 V HN 0.494 nan 8.190 nan 0.000 0.430 423 S N 3.064 118.749 115.700 -0.026 0.000 2.596 423 S HA 0.485 4.955 4.470 0.000 0.000 0.270 423 S C -0.107 174.425 174.600 -0.113 0.000 1.155 423 S CA -0.456 57.709 58.200 -0.060 0.000 0.827 423 S CB 1.843 65.074 63.200 0.052 0.000 1.130 423 S HN 0.864 nan 8.310 nan 0.000 0.467 424 N N 1.166 119.743 118.700 -0.205 0.000 2.177 424 N HA 0.447 5.187 4.740 0.000 0.000 0.218 424 N C -0.122 175.214 175.510 -0.289 0.000 1.182 424 N CA 0.195 53.069 53.050 -0.292 0.000 0.882 424 N CB 0.703 38.896 38.487 -0.489 0.000 1.052 424 N HN 0.612 nan 8.380 nan 0.000 0.519 425 A N 0.308 123.056 122.820 -0.119 0.000 2.566 425 A HA 0.699 5.019 4.320 0.000 0.000 0.291 425 A C -0.886 176.826 177.584 0.213 0.000 1.278 425 A CA -0.855 51.200 52.037 0.029 0.000 0.711 425 A CB 0.986 20.001 19.000 0.025 0.000 1.332 425 A HN 0.087 nan 8.150 nan 0.000 0.478 426 R N 0.788 121.438 120.500 0.250 0.000 2.340 426 R HA 0.457 4.797 4.340 0.000 0.000 0.300 426 R C -0.447 175.919 176.300 0.110 0.000 1.069 426 R CA 0.270 56.505 56.100 0.225 0.000 0.984 426 R CB 0.707 31.048 30.300 0.067 0.000 1.003 426 R HN 0.772 nan 8.270 nan 0.000 0.459 427 T N 1.185 115.820 114.554 0.135 0.000 2.845 427 T HA 0.331 4.681 4.350 0.000 0.000 0.288 427 T C -2.286 172.286 174.700 -0.214 0.000 0.980 427 T CA -2.398 59.635 62.100 -0.112 0.000 1.071 427 T CB 1.386 70.095 68.868 -0.265 0.000 0.941 427 T HN 0.246 nan 8.240 nan 0.000 0.487 428 P HA 0.057 nan 4.420 nan 0.000 0.264 428 P C 0.698 177.692 177.300 -0.511 0.000 1.179 428 P CA -0.058 62.654 63.100 -0.647 0.000 0.763 428 P CB 0.356 31.179 31.700 -1.460 0.000 0.806 429 L N 2.068 123.094 121.223 -0.328 0.000 2.376 429 L HA -0.148 4.192 4.340 0.000 0.000 0.219 429 L C 2.031 178.873 176.870 -0.046 0.000 1.133 429 L CA 0.921 55.680 54.840 -0.136 0.000 0.816 429 L CB -0.920 41.101 42.059 -0.062 0.000 0.933 429 L HN 0.500 nan 8.230 nan 0.000 0.449 430 Y N -0.652 119.681 120.300 0.055 0.000 2.224 430 Y HA -0.059 4.491 4.550 0.000 0.000 0.289 430 Y C 1.171 177.182 175.900 0.186 0.000 1.146 430 Y CA -0.249 57.917 58.100 0.110 0.000 1.182 430 Y CB -1.207 37.330 38.460 0.129 0.000 0.983 430 Y HN -0.062 nan 8.280 nan 0.000 0.524 431 L N 2.982 124.235 121.223 0.050 0.000 2.499 431 L HA 0.009 4.349 4.340 0.000 0.000 0.273 431 L C -0.254 176.808 176.870 0.321 0.000 1.195 431 L CA 0.179 55.096 54.840 0.128 0.000 0.882 431 L CB 0.061 41.889 42.059 -0.384 0.000 1.133 431 L HN 0.312 nan 8.230 nan 0.000 0.483 432 N N 3.976 122.975 118.700 0.498 0.000 2.420 432 N HA 0.091 4.831 4.740 0.000 0.000 0.249 432 N C -0.265 175.392 175.510 0.245 0.000 1.033 432 N CA -0.147 53.072 53.050 0.283 0.000 0.944 432 N CB 1.332 39.892 38.487 0.123 0.000 1.113 432 N HN 0.400 nan 8.380 nan 0.000 0.502 433 K N 3.221 123.642 120.400 0.036 0.000 2.183 433 K HA 0.099 4.419 4.320 0.000 0.000 0.272 433 K C -0.226 176.220 176.600 -0.255 0.000 1.113 433 K CA -0.307 55.759 56.287 -0.369 0.000 0.949 433 K CB 0.234 32.426 32.500 -0.514 0.000 1.365 433 K HN 0.354 nan 8.250 nan 0.000 0.420 434 K N 1.741 122.013 120.400 -0.212 0.000 2.380 434 K HA -0.073 4.247 4.320 0.000 0.000 0.267 434 K C 0.664 177.148 176.600 -0.193 0.000 0.990 434 K CA -0.009 56.184 56.287 -0.157 0.000 0.946 434 K CB 0.459 32.889 32.500 -0.116 0.000 0.937 434 K HN 0.328 nan 8.250 nan 0.000 0.491 435 E N 1.035 121.146 120.200 -0.147 0.000 2.461 435 E HA -0.106 4.244 4.350 0.000 0.000 0.196 435 E C 0.530 177.038 176.600 -0.153 0.000 1.129 435 E CA 0.456 56.768 56.400 -0.146 0.000 0.902 435 E CB -0.228 29.405 29.700 -0.111 0.000 0.963 435 E HN 0.476 nan 8.360 nan 0.000 0.503 436 N N -0.554 118.043 118.700 -0.171 0.000 2.273 436 N HA 0.033 4.773 4.740 0.000 0.000 0.192 436 N C -0.486 174.893 175.510 -0.219 0.000 1.132 436 N CA 0.224 53.179 53.050 -0.159 0.000 0.887 436 N CB 0.538 38.951 38.487 -0.123 0.000 1.048 436 N HN 0.043 nan 8.380 nan 0.000 0.490 437 Q N -0.418 119.203 119.800 -0.299 0.000 2.306 437 Q HA 0.439 4.779 4.340 0.000 0.000 0.265 437 Q C -1.069 174.648 176.000 -0.471 0.000 1.022 437 Q CA -0.603 54.943 55.803 -0.427 0.000 0.853 437 Q CB 2.047 30.450 28.738 -0.558 0.000 1.327 437 Q HN -0.039 nan 8.270 nan 0.000 0.449 438 T N 2.097 116.319 114.554 -0.554 0.000 2.758 438 T HA 0.236 4.586 4.350 0.000 0.000 0.285 438 T C -1.532 173.050 174.700 -0.196 0.000 0.981 438 T CA -0.309 61.556 62.100 -0.392 0.000 0.965 438 T CB 0.193 68.807 68.868 -0.423 0.000 0.927 438 T HN 0.303 nan 8.240 nan 0.000 0.448 439 Y N 5.112 125.269 120.300 -0.240 0.000 2.356 439 Y HA 0.538 5.088 4.550 0.000 0.000 0.334 439 Y C -0.868 175.048 175.900 0.027 0.000 0.958 439 Y CA -2.180 55.871 58.100 -0.082 0.000 1.196 439 Y CB 0.091 38.494 38.460 -0.094 0.000 1.137 439 Y HN 0.552 nan 8.280 nan 0.000 0.485 440 I N 6.347 127.067 120.570 0.250 0.000 2.304 440 I HA 0.162 4.333 4.170 0.000 0.000 0.291 440 I C -0.486 175.523 176.117 -0.180 0.000 1.018 440 I CA -0.626 60.704 61.300 0.050 0.000 1.260 440 I CB 1.136 39.212 38.000 0.126 0.000 1.390 440 I HN 0.478 nan 8.210 nan 0.000 0.475 441 Q N 4.656 124.177 119.800 -0.464 0.000 2.368 441 Q HA 0.197 4.537 4.340 0.000 0.000 0.256 441 Q C 0.736 176.512 176.000 -0.373 0.000 0.980 441 Q CA -0.390 54.989 55.803 -0.707 0.000 0.887 441 Q CB 1.403 29.122 28.738 -1.698 0.000 1.221 441 Q HN 0.743 nan 8.270 nan 0.000 0.458 442 T N 1.618 116.064 114.554 -0.179 0.000 3.067 442 T HA 0.023 4.373 4.350 0.000 0.000 0.257 442 T C 0.690 175.483 174.700 0.155 0.000 1.105 442 T CA 0.093 62.202 62.100 0.016 0.000 1.104 442 T CB -0.395 68.501 68.868 0.046 0.000 0.925 442 T HN 0.688 nan 8.240 nan 0.000 0.498 443 W N 2.704 123.838 121.300 -0.277 0.000 2.697 443 W HA -0.359 4.301 4.660 0.000 0.000 0.190 443 W C -0.228 176.227 176.519 -0.108 0.000 0.643 443 W CA 1.282 58.516 57.345 -0.186 0.000 0.589 443 W CB -0.998 28.369 29.460 -0.155 0.000 1.644 443 W HN 0.591 nan 8.180 nan 0.000 0.369 444 N N 0.958 119.269 118.700 -0.647 0.000 2.167 444 N HA 0.495 5.235 4.740 0.000 0.000 0.234 444 N C -0.258 175.037 175.510 -0.358 0.000 1.312 444 N CA 0.511 53.220 53.050 -0.569 0.000 0.861 444 N CB 1.107 39.316 38.487 -0.464 0.000 1.217 444 N HN 0.895 nan 8.380 nan 0.000 0.504 445 G N -0.808 108.016 108.800 0.041 0.000 2.368 445 G HA2 0.181 4.141 3.960 0.000 0.000 0.301 445 G HA3 0.181 4.141 3.960 0.000 0.000 0.301 445 G C -1.120 174.204 174.900 0.706 0.000 1.640 445 G CA -0.902 44.436 45.100 0.396 0.000 0.941 445 G HN -0.002 nan 8.290 nan 0.000 0.695 446 T N 3.398 118.297 114.554 0.574 0.000 2.709 446 T HA 0.280 4.630 4.350 0.000 0.000 0.269 446 T C -2.160 172.615 174.700 0.125 0.000 1.008 446 T CA 0.559 62.733 62.100 0.123 0.000 1.194 446 T CB 0.357 68.962 68.868 -0.438 0.000 0.986 446 T HN 0.360 nan 8.240 nan 0.000 0.508 447 P HA 0.274 nan 4.420 nan 0.000 0.286 447 P C 0.426 177.984 177.300 0.429 0.000 1.269 447 P CA -0.622 62.692 63.100 0.357 0.000 0.787 447 P CB 1.049 32.933 31.700 0.307 0.000 0.920 448 L N 4.100 125.622 121.223 0.499 0.000 2.189 448 L HA 0.235 4.575 4.340 0.000 0.000 0.199 448 L C 0.372 177.398 176.870 0.261 0.000 1.074 448 L CA 1.424 56.517 54.840 0.423 0.000 0.783 448 L CB -0.278 41.892 42.059 0.185 0.000 0.955 448 L HN 0.106 nan 8.230 nan 0.000 0.460 449 K N 1.579 122.086 120.400 0.179 0.000 2.185 449 K HA 0.267 4.587 4.320 0.000 0.000 0.271 449 K C -0.495 176.211 176.600 0.176 0.000 1.013 449 K CA -0.584 55.814 56.287 0.185 0.000 0.943 449 K CB 0.582 33.202 32.500 0.200 0.000 0.998 449 K HN 0.209 nan 8.250 nan 0.000 0.468 450 R N 1.878 122.327 120.500 -0.086 0.000 2.537 450 R HA 0.193 4.534 4.340 0.000 0.000 0.280 450 R C -0.420 175.906 176.300 0.044 0.000 1.058 450 R CA -0.561 55.405 56.100 -0.224 0.000 1.057 450 R CB -0.208 29.807 30.300 -0.475 0.000 0.973 450 R HN 0.291 nan 8.270 nan 0.000 0.438 451 L N 0.215 121.494 121.223 0.094 0.000 2.350 451 L HA 0.867 5.207 4.340 0.000 0.000 0.260 451 L C 0.620 177.368 176.870 -0.203 0.000 1.015 451 L CA -1.245 53.617 54.840 0.037 0.000 0.821 451 L CB 0.310 42.462 42.059 0.155 0.000 1.370 451 L HN 1.001 nan 8.230 nan 0.000 0.416 452 A N 1.340 124.034 122.820 -0.210 0.000 5.584 452 A HA -0.401 3.919 4.320 0.000 0.000 0.303 452 A C 1.560 178.957 177.584 -0.312 0.000 1.923 452 A CA 1.698 53.455 52.037 -0.466 0.000 0.717 452 A CB -2.114 16.236 19.000 -1.084 0.000 1.281 452 A HN 1.203 nan 8.150 nan 0.000 0.379 453 N N 0.044 118.354 118.700 -0.651 0.000 2.096 453 N HA -0.181 4.559 4.740 0.000 0.000 0.195 453 N C 1.002 176.323 175.510 -0.315 0.000 1.017 453 N CA 2.554 55.231 53.050 -0.621 0.000 0.870 453 N CB -0.455 37.207 38.487 -1.375 0.000 1.024 453 N HN 0.578 nan 8.380 nan 0.000 0.434 454 D N -0.411 119.810 120.400 -0.298 0.000 2.348 454 D HA -0.037 4.603 4.640 0.000 0.000 0.216 454 D C 0.386 176.618 176.300 -0.114 0.000 0.970 454 D CA 0.228 54.129 54.000 -0.165 0.000 0.889 454 D CB -0.150 40.602 40.800 -0.079 0.000 0.912 454 D HN 0.428 nan 8.370 nan 0.000 0.524 455 M N 0.422 119.972 119.600 -0.083 0.000 2.249 455 M HA -0.031 4.449 4.480 0.000 0.000 0.340 455 M C 1.535 177.812 176.300 -0.038 0.000 1.166 455 M CA 0.140 55.414 55.300 -0.044 0.000 1.115 455 M CB 1.120 33.729 32.600 0.015 0.000 1.606 455 M HN -0.303 nan 8.290 nan 0.000 0.448 456 K N 2.329 122.698 120.400 -0.052 0.000 2.005 456 K HA 0.177 4.497 4.320 0.000 0.000 0.206 456 K C -0.316 176.268 176.600 -0.026 0.000 1.044 456 K CA 1.004 57.264 56.287 -0.044 0.000 0.942 456 K CB 0.417 32.879 32.500 -0.062 0.000 0.727 456 K HN 0.516 nan 8.250 nan 0.000 0.439 457 V N 0.107 119.998 119.914 -0.039 0.000 2.969 457 V HA 0.388 4.508 4.120 0.000 0.000 0.304 457 V C -1.735 174.322 176.094 -0.062 0.000 1.192 457 V CA -0.917 61.363 62.300 -0.033 0.000 0.962 457 V CB 2.379 34.183 31.823 -0.032 0.000 1.045 457 V HN -0.146 nan 8.190 nan 0.000 0.428 458 V N 6.725 126.595 119.914 -0.072 0.000 2.340 458 V HA 0.349 4.469 4.120 0.000 0.000 0.277 458 V C 0.915 176.954 176.094 -0.092 0.000 1.017 458 V CA -0.544 61.672 62.300 -0.139 0.000 0.820 458 V CB 1.392 33.016 31.823 -0.331 0.000 1.028 458 V HN 0.923 nan 8.190 nan 0.000 0.436 459 R N 2.847 123.309 120.500 -0.064 0.000 2.340 459 R HA 0.163 4.503 4.340 0.000 0.000 0.215 459 R C -0.025 176.260 176.300 -0.025 0.000 1.017 459 R CA -0.235 55.844 56.100 -0.033 0.000 1.111 459 R CB -0.210 30.073 30.300 -0.027 0.000 1.049 459 R HN 0.450 nan 8.270 nan 0.000 0.490 460 M N 2.971 122.543 119.600 -0.047 0.000 2.435 460 M HA 0.188 4.668 4.480 0.000 0.000 0.338 460 M C -2.033 174.277 176.300 0.016 0.000 1.628 460 M CA -2.464 52.824 55.300 -0.020 0.000 1.215 460 M CB 0.451 33.023 32.600 -0.048 0.000 1.905 460 M HN -0.042 nan 8.290 nan 0.000 0.457 461 P HA -0.025 nan 4.420 nan 0.000 0.274 461 P C 1.096 178.429 177.300 0.055 0.000 1.224 461 P CA 1.183 64.306 63.100 0.038 0.000 0.803 461 P CB 0.389 32.110 31.700 0.036 0.000 0.876 462 G N -1.379 107.453 108.800 0.052 0.000 2.412 462 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 462 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 462 G C 0.390 175.332 174.900 0.070 0.000 1.038 462 G CA 0.899 46.034 45.100 0.060 0.000 0.628 462 G HN 0.922 nan 8.290 nan 0.000 0.531 463 T N 0.425 115.028 114.554 0.081 0.000 2.933 463 T HA 0.624 4.974 4.350 0.000 0.000 0.305 463 T C 0.302 175.060 174.700 0.097 0.000 1.092 463 T CA 0.894 63.056 62.100 0.104 0.000 1.008 463 T CB 1.399 70.360 68.868 0.155 0.000 1.102 463 T HN 1.020 nan 8.240 nan 0.000 0.469 464 T N 1.902 116.515 114.554 0.098 0.000 2.847 464 T HA 0.335 4.685 4.350 0.000 0.000 0.279 464 T C 1.544 176.320 174.700 0.127 0.000 0.984 464 T CA -0.307 61.844 62.100 0.086 0.000 0.988 464 T CB 0.540 69.450 68.868 0.071 0.000 1.040 464 T HN 0.517 nan 8.240 nan 0.000 0.528 465 T N 2.182 116.798 114.554 0.103 0.000 2.708 465 T HA -0.002 4.348 4.350 0.000 0.000 0.266 465 T C -0.833 173.987 174.700 0.201 0.000 1.037 465 T CA 1.462 63.647 62.100 0.142 0.000 1.146 465 T CB -1.339 67.579 68.868 0.083 0.000 0.865 465 T HN 0.553 nan 8.240 nan 0.000 0.435 466 P HA -0.103 nan 4.420 nan 0.000 0.214 466 P C 1.441 178.827 177.300 0.143 0.000 1.163 466 P CA 1.326 64.507 63.100 0.134 0.000 0.889 466 P CB 0.004 31.757 31.700 0.089 0.000 0.790 467 K N -1.380 119.101 120.400 0.135 0.000 2.211 467 K HA -0.183 4.137 4.320 0.000 0.000 0.203 467 K C 2.213 178.914 176.600 0.168 0.000 1.050 467 K CA 1.066 57.425 56.287 0.119 0.000 0.945 467 K CB -1.057 31.502 32.500 0.099 0.000 0.732 467 K HN 0.068 nan 8.250 nan 0.000 0.451 468 Y N 0.895 121.264 120.300 0.115 0.000 2.200 468 Y HA -0.110 4.440 4.550 0.000 0.000 0.290 468 Y C 1.502 177.543 175.900 0.234 0.000 1.137 468 Y CA 1.740 59.939 58.100 0.164 0.000 1.163 468 Y CB 0.092 38.653 38.460 0.168 0.000 0.988 468 Y HN -0.042 nan 8.280 nan 0.000 0.518 469 K N 0.034 120.602 120.400 0.279 0.000 2.097 469 K HA -0.167 4.153 4.320 0.000 0.000 0.205 469 K C 2.314 178.981 176.600 0.111 0.000 1.050 469 K CA 1.337 57.800 56.287 0.292 0.000 0.938 469 K CB -0.199 32.551 32.500 0.417 0.000 0.718 469 K HN 0.245 nan 8.250 nan 0.000 0.442 470 R N 0.988 121.508 120.500 0.033 0.000 2.120 470 R HA -0.110 4.230 4.340 0.000 0.000 0.234 470 R C 1.619 177.813 176.300 -0.177 0.000 1.123 470 R CA 1.466 57.503 56.100 -0.105 0.000 0.975 470 R CB 0.033 30.307 30.300 -0.044 0.000 0.866 470 R HN 0.156 nan 8.270 nan 0.000 0.446 471 N N -0.306 118.329 118.700 -0.107 0.000 2.250 471 N HA -0.119 4.621 4.740 0.000 0.000 0.181 471 N C 1.364 176.772 175.510 -0.171 0.000 1.017 471 N CA 0.816 53.788 53.050 -0.130 0.000 0.866 471 N CB -0.310 38.128 38.487 -0.080 0.000 0.985 471 N HN 0.124 nan 8.380 nan 0.000 0.429 472 F N 2.418 122.208 119.950 -0.268 0.000 2.161 472 F HA -0.131 4.396 4.527 0.000 0.000 0.300 472 F C 2.219 177.834 175.800 -0.307 0.000 1.089 472 F CA 1.072 58.963 58.000 -0.182 0.000 1.282 472 F CB -0.329 38.660 39.000 -0.018 0.000 1.010 472 F HN 0.038 nan 8.300 nan 0.000 0.485 473 N N 0.662 119.081 118.700 -0.469 0.000 2.084 473 N HA -0.176 4.564 4.740 0.000 0.000 0.190 473 N C 1.992 177.163 175.510 -0.565 0.000 1.030 473 N CA 1.479 53.910 53.050 -1.032 0.000 0.849 473 N CB -0.265 37.164 38.487 -1.764 0.000 1.012 473 N HN 0.234 nan 8.380 nan 0.000 0.423 474 R N 0.140 120.393 120.500 -0.411 0.000 2.103 474 R HA -0.198 4.143 4.340 0.000 0.000 0.242 474 R C 2.029 178.164 176.300 -0.275 0.000 1.142 474 R CA 1.785 57.712 56.100 -0.287 0.000 0.960 474 R CB -0.297 29.884 30.300 -0.198 0.000 0.858 474 R HN 0.389 nan 8.270 nan 0.000 0.439 475 E N 0.378 120.393 120.200 -0.308 0.000 2.015 475 E HA -0.166 4.184 4.350 0.000 0.000 0.191 475 E C 1.900 178.113 176.600 -0.645 0.000 0.991 475 E CA 2.332 58.533 56.400 -0.332 0.000 0.802 475 E CB -0.388 29.113 29.700 -0.331 0.000 0.759 475 E HN 0.323 nan 8.360 nan 0.000 0.447 476 T N -1.313 112.671 114.554 -0.949 0.000 2.897 476 T HA -0.196 4.154 4.350 0.000 0.000 0.271 476 T C 1.973 176.226 174.700 -0.744 0.000 1.084 476 T CA 1.734 62.909 62.100 -1.541 0.000 1.123 476 T CB -0.875 67.341 68.868 -1.087 0.000 0.865 476 T HN 0.234 nan 8.240 nan 0.000 0.496 477 S N 1.862 117.296 115.700 -0.443 0.000 2.447 477 S HA -0.050 4.421 4.470 0.000 0.000 0.233 477 S C 2.008 176.505 174.600 -0.171 0.000 1.006 477 S CA 0.171 58.221 58.200 -0.250 0.000 0.957 477 S CB -0.499 62.568 63.200 -0.221 0.000 0.773 477 S HN 0.755 nan 8.310 nan 0.000 0.507 478 R N -0.603 119.806 120.500 -0.152 0.000 2.310 478 R HA 0.146 4.486 4.340 0.000 0.000 0.202 478 R C -0.545 175.855 176.300 0.167 0.000 0.933 478 R CA -0.180 55.939 56.100 0.032 0.000 1.054 478 R CB -0.068 30.328 30.300 0.161 0.000 0.985 478 R HN 0.402 nan 8.270 nan 0.000 0.489 479 W N 2.510 123.685 121.300 -0.209 0.000 2.546 479 W HA 0.119 4.779 4.660 0.000 0.000 0.323 479 W C 0.590 176.937 176.519 -0.285 0.000 1.272 479 W CA -1.339 55.769 57.345 -0.395 0.000 1.404 479 W CB 0.014 29.232 29.460 -0.403 0.000 1.411 479 W HN 0.038 nan 8.180 nan 0.000 0.480 480 D N 1.509 121.847 120.400 -0.103 0.000 2.137 480 D HA -0.117 4.523 4.640 0.000 0.000 0.202 480 D C -0.165 175.820 176.300 -0.524 0.000 0.970 480 D CA 1.605 55.420 54.000 -0.307 0.000 0.837 480 D CB 0.271 40.862 40.800 -0.349 0.000 0.981 480 D HN 0.205 nan 8.370 nan 0.000 0.475 481 Y N -0.642 119.641 120.300 -0.028 0.000 2.499 481 Y HA 0.495 5.045 4.550 0.000 0.000 0.347 481 Y C -0.460 175.380 175.900 -0.101 0.000 0.987 481 Y CA -1.202 56.884 58.100 -0.022 0.000 1.044 481 Y CB 1.997 40.460 38.460 0.006 0.000 1.245 481 Y HN -0.276 nan 8.280 nan 0.000 0.461 482 L N 3.612 124.896 121.223 0.101 0.000 2.409 482 L HA 0.656 4.996 4.340 0.000 0.000 0.272 482 L C -1.390 175.497 176.870 0.028 0.000 0.980 482 L CA -0.454 54.351 54.840 -0.057 0.000 0.826 482 L CB 1.050 43.097 42.059 -0.020 0.000 1.268 482 L HN 0.581 nan 8.230 nan 0.000 0.407 483 I N 3.320 123.896 120.570 0.011 0.000 2.519 483 I HA 0.380 4.550 4.170 0.000 0.000 0.287 483 I C 0.263 176.471 176.117 0.153 0.000 1.047 483 I CA -0.074 61.267 61.300 0.067 0.000 1.381 483 I CB 1.511 39.566 38.000 0.092 0.000 1.417 483 I HN 0.715 nan 8.210 nan 0.000 0.540 484 S N 6.240 121.978 115.700 0.064 0.000 2.538 484 S HA 0.493 4.963 4.470 0.000 0.000 0.288 484 S C -2.147 172.341 174.600 -0.186 0.000 1.108 484 S CA -1.465 56.786 58.200 0.084 0.000 0.971 484 S CB 1.941 65.216 63.200 0.124 0.000 1.041 484 S HN 0.278 nan 8.310 nan 0.000 0.483 485 P HA 0.132 nan 4.420 nan 0.000 0.222 485 P C -0.586 176.601 177.300 -0.189 0.000 1.153 485 P CA 0.850 63.745 63.100 -0.341 0.000 0.798 485 P CB -0.088 31.447 31.700 -0.276 0.000 0.796 486 N N -4.534 114.072 118.700 -0.156 0.000 3.348 486 N HA 0.169 4.909 4.740 0.000 0.000 0.233 486 N C 0.254 175.682 175.510 -0.136 0.000 1.440 486 N CA -0.864 52.106 53.050 -0.132 0.000 0.887 486 N CB 0.215 38.648 38.487 -0.089 0.000 1.410 486 N HN -0.429 nan 8.380 nan 0.000 0.502 487 R N -0.250 120.172 120.500 -0.131 0.000 2.081 487 R HA -0.076 4.264 4.340 0.000 0.000 0.235 487 R C 1.679 177.898 176.300 -0.135 0.000 1.131 487 R CA 1.708 57.731 56.100 -0.128 0.000 0.960 487 R CB -1.151 29.079 30.300 -0.117 0.000 0.856 487 R HN 0.701 nan 8.270 nan 0.000 0.436 488 Y N 0.293 120.439 120.300 -0.257 0.000 2.114 488 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 488 Y C 2.113 177.797 175.900 -0.361 0.000 1.165 488 Y CA 2.358 60.305 58.100 -0.255 0.000 1.148 488 Y CB -0.600 37.748 38.460 -0.186 0.000 0.972 488 Y HN 0.117 nan 8.280 nan 0.000 0.504 489 S N -0.650 114.793 115.700 -0.428 0.000 2.402 489 S HA -0.152 4.318 4.470 0.000 0.000 0.229 489 S C 1.902 175.892 174.600 -1.016 0.000 1.021 489 S CA 1.482 59.151 58.200 -0.884 0.000 0.974 489 S CB -0.484 62.320 63.200 -0.660 0.000 0.800 489 S HN 0.611 nan 8.310 nan 0.000 0.484 490 T N 1.440 115.683 114.554 -0.518 0.000 2.708 490 T HA -0.090 4.260 4.350 0.000 0.000 0.266 490 T C 1.829 176.373 174.700 -0.260 0.000 1.037 490 T CA 1.424 63.356 62.100 -0.280 0.000 1.146 490 T CB -0.311 68.474 68.868 -0.137 0.000 0.865 490 T HN 0.307 nan 8.240 nan 0.000 0.435 491 E N 0.831 120.852 120.200 -0.298 0.000 2.085 491 E HA -0.084 4.266 4.350 0.000 0.000 0.194 491 E C 1.968 178.365 176.600 -0.339 0.000 0.994 491 E CA 1.092 57.336 56.400 -0.260 0.000 0.801 491 E CB -0.401 29.154 29.700 -0.242 0.000 0.743 491 E HN 0.537 nan 8.360 nan 0.000 0.453 492 I N -0.418 119.806 120.570 -0.576 0.000 2.202 492 I HA -0.221 3.949 4.170 0.000 0.000 0.242 492 I C 1.730 177.590 176.117 -0.427 0.000 1.091 492 I CA 0.682 61.569 61.300 -0.688 0.000 1.368 492 I CB -0.321 36.967 38.000 -1.186 0.000 1.058 492 I HN 0.086 nan 8.210 nan 0.000 0.410 493 F N 1.115 120.862 119.950 -0.338 0.000 2.171 493 F HA -0.158 4.369 4.527 0.000 0.000 0.300 493 F C 2.669 178.401 175.800 -0.113 0.000 1.090 493 F CA 1.133 59.022 58.000 -0.186 0.000 1.293 493 F CB -1.188 37.855 39.000 0.072 0.000 1.013 493 F HN -0.005 nan 8.300 nan 0.000 0.486 494 R N -0.112 120.424 120.500 0.060 0.000 2.117 494 R HA -0.192 4.148 4.340 0.000 0.000 0.243 494 R C 2.511 178.779 176.300 -0.053 0.000 1.143 494 R CA 1.877 57.991 56.100 0.023 0.000 0.968 494 R CB -0.389 29.900 30.300 -0.018 0.000 0.863 494 R HN 0.258 nan 8.270 nan 0.000 0.444 495 S N -0.971 114.638 115.700 -0.153 0.000 2.384 495 S HA 0.095 4.565 4.470 0.000 0.000 0.217 495 S C 1.983 176.310 174.600 -0.455 0.000 1.041 495 S CA 0.522 58.571 58.200 -0.252 0.000 0.948 495 S CB -0.238 62.833 63.200 -0.216 0.000 0.872 495 S HN 0.478 nan 8.310 nan 0.000 0.512 496 A N 0.243 122.779 122.820 -0.472 0.000 1.986 496 A HA 0.056 4.376 4.320 0.000 0.000 0.220 496 A C 1.519 178.571 177.584 -0.887 0.000 1.171 496 A CA 1.343 52.959 52.037 -0.703 0.000 0.640 496 A CB -0.795 17.786 19.000 -0.698 0.000 0.811 496 A HN 0.689 nan 8.150 nan 0.000 0.451 497 F N -2.876 116.847 119.950 -0.379 0.000 2.668 497 F HA 0.177 4.704 4.527 0.000 0.000 0.301 497 F C -0.185 175.677 175.800 0.104 0.000 1.106 497 F CA -0.714 57.179 58.000 -0.179 0.000 1.289 497 F CB 0.309 39.255 39.000 -0.090 0.000 1.006 497 F HN 0.309 nan 8.300 nan 0.000 0.535 498 W N 0.771 122.089 121.300 0.030 0.000 5.963 498 W HA -0.238 4.422 4.660 0.000 0.000 0.400 498 W C -0.385 176.132 176.519 -0.003 0.000 1.530 498 W CA 0.094 57.434 57.345 -0.009 0.000 1.004 498 W CB -1.790 27.643 29.460 -0.044 0.000 2.706 498 W HN -0.033 nan 8.180 nan 0.000 1.495 499 M N 0.038 119.754 119.600 0.192 0.000 2.318 499 M HA 0.212 4.692 4.480 0.000 0.000 0.347 499 M C 0.573 176.935 176.300 0.103 0.000 1.175 499 M CA -0.249 55.146 55.300 0.157 0.000 1.075 499 M CB 0.728 33.451 32.600 0.205 0.000 1.614 499 M HN -0.185 nan 8.290 nan 0.000 0.456 500 D N 2.117 122.564 120.400 0.078 0.000 2.343 500 D HA 0.026 4.666 4.640 0.000 0.000 0.255 500 D C 1.015 177.352 176.300 0.063 0.000 1.187 500 D CA 0.184 54.216 54.000 0.053 0.000 0.875 500 D CB 0.858 41.675 40.800 0.029 0.000 1.136 500 D HN 0.608 nan 8.370 nan 0.000 0.469 501 E N 2.352 122.583 120.200 0.052 0.000 2.265 501 E HA -0.220 4.130 4.350 0.000 0.000 0.196 501 E C 1.155 177.790 176.600 0.058 0.000 0.996 501 E CA 0.765 57.197 56.400 0.054 0.000 0.832 501 E CB 0.252 29.970 29.700 0.029 0.000 0.756 501 E HN 0.509 nan 8.360 nan 0.000 0.491 502 E N 0.011 120.241 120.200 0.050 0.000 2.333 502 E HA -0.163 4.187 4.350 0.000 0.000 0.198 502 E C 1.687 178.339 176.600 0.087 0.000 1.007 502 E CA 0.631 57.064 56.400 0.056 0.000 0.845 502 E CB 0.173 29.895 29.700 0.037 0.000 0.766 502 E HN 0.176 nan 8.360 nan 0.000 0.507 503 R N -0.362 120.190 120.500 0.086 0.000 2.312 503 R HA 0.229 4.569 4.340 0.000 0.000 0.205 503 R C 0.263 176.668 176.300 0.175 0.000 0.904 503 R CA -0.175 55.991 56.100 0.110 0.000 1.052 503 R CB 0.562 30.884 30.300 0.036 0.000 1.014 503 R HN 0.086 nan 8.270 nan 0.000 0.503 504 I N 2.233 122.888 120.570 0.142 0.000 2.416 504 I HA 0.068 4.238 4.170 0.000 0.000 0.288 504 I C -0.097 176.080 176.117 0.101 0.000 1.051 504 I CA -0.072 61.309 61.300 0.136 0.000 1.375 504 I CB 0.947 39.025 38.000 0.129 0.000 1.407 504 I HN -0.074 nan 8.210 nan 0.000 0.516 505 L N 7.313 128.581 121.223 0.076 0.000 2.297 505 L HA 0.297 4.637 4.340 0.000 0.000 0.277 505 L C 0.371 177.184 176.870 -0.094 0.000 1.040 505 L CA -0.258 54.568 54.840 -0.022 0.000 0.867 505 L CB 0.358 42.397 42.059 -0.032 0.000 1.244 505 L HN 0.586 nan 8.230 nan 0.000 0.433 506 E N 4.658 124.792 120.200 -0.111 0.000 1.791 506 E HA 0.071 4.421 4.350 0.000 0.000 0.263 506 E C 0.825 177.297 176.600 -0.213 0.000 1.213 506 E CA 0.024 56.342 56.400 -0.136 0.000 0.991 506 E CB 0.393 30.028 29.700 -0.109 0.000 1.068 506 E HN 0.644 nan 8.360 nan 0.000 0.417 507 I N -1.011 119.413 120.570 -0.243 0.000 4.439 507 I HA 0.383 4.553 4.170 0.000 0.000 0.331 507 I C 0.669 176.670 176.117 -0.192 0.000 1.345 507 I CA -0.263 60.870 61.300 -0.278 0.000 1.193 507 I CB 0.549 38.283 38.000 -0.444 0.000 1.221 507 I HN 0.427 nan 8.210 nan 0.000 0.429 508 G N 1.689 110.362 108.800 -0.212 0.000 2.746 508 G HA2 -0.220 3.740 3.960 0.000 0.000 0.685 508 G HA3 -0.220 3.740 3.960 0.000 0.000 0.685 508 G C -1.173 173.632 174.900 -0.159 0.000 1.350 508 G CA -0.687 44.280 45.100 -0.220 0.000 0.837 508 G HN 0.220 nan 8.290 nan 0.000 0.564 509 Y N 0.983 121.305 120.300 0.037 0.000 2.335 509 Y HA 0.406 4.956 4.550 0.000 0.000 0.331 509 Y C -0.783 175.120 175.900 0.006 0.000 1.094 509 Y CA -1.459 56.664 58.100 0.038 0.000 1.253 509 Y CB 1.131 39.630 38.460 0.065 0.000 1.203 509 Y HN 0.268 nan 8.280 nan 0.000 0.508 510 P HA -0.173 nan 4.420 nan 0.000 0.222 510 P C 1.108 178.363 177.300 -0.074 0.000 1.147 510 P CA 1.543 64.705 63.100 0.102 0.000 0.790 510 P CB 0.160 31.958 31.700 0.164 0.000 0.780 511 R N -0.986 119.454 120.500 -0.100 0.000 2.285 511 R HA 0.044 4.384 4.340 0.000 0.000 0.213 511 R C 0.879 177.012 176.300 -0.279 0.000 1.068 511 R CA 1.125 56.983 56.100 -0.402 0.000 1.004 511 R CB -0.838 29.356 30.300 -0.177 0.000 0.873 511 R HN 0.081 nan 8.270 nan 0.000 0.467 512 N N 0.511 119.196 118.700 -0.024 0.000 2.214 512 N HA 0.008 4.748 4.740 0.000 0.000 0.214 512 N C -0.133 175.424 175.510 0.079 0.000 1.132 512 N CA 0.107 53.210 53.050 0.088 0.000 0.856 512 N CB 0.579 39.184 38.487 0.196 0.000 1.020 512 N HN 0.202 nan 8.380 nan 0.000 0.509 513 D N 0.332 120.749 120.400 0.029 0.000 2.097 513 D HA -0.110 4.530 4.640 0.000 0.000 0.195 513 D C 2.018 178.405 176.300 0.145 0.000 0.989 513 D CA 1.018 55.076 54.000 0.097 0.000 0.827 513 D CB -0.205 40.673 40.800 0.130 0.000 0.966 513 D HN 0.091 nan 8.370 nan 0.000 0.456 514 V N 0.342 120.363 119.914 0.178 0.000 2.794 514 V HA -0.199 3.921 4.120 0.000 0.000 0.260 514 V C 2.254 178.494 176.094 0.244 0.000 1.103 514 V CA 1.083 63.541 62.300 0.264 0.000 1.125 514 V CB -1.050 31.009 31.823 0.393 0.000 0.702 514 V HN 0.197 nan 8.190 nan 0.000 0.494 515 L N -0.704 120.641 121.223 0.204 0.000 2.610 515 L HA 0.066 4.406 4.340 0.000 0.000 0.232 515 L C 1.838 178.808 176.870 0.167 0.000 1.149 515 L CA 0.287 55.248 54.840 0.201 0.000 0.872 515 L CB -0.008 42.175 42.059 0.206 0.000 0.992 515 L HN 0.282 nan 8.230 nan 0.000 0.447 516 V N -1.802 118.206 119.914 0.156 0.000 3.137 516 V HA 0.056 4.176 4.120 0.000 0.000 0.236 516 V C 1.586 177.757 176.094 0.128 0.000 1.260 516 V CA 0.328 62.710 62.300 0.136 0.000 1.244 516 V CB 0.096 31.992 31.823 0.122 0.000 1.016 516 V HN 0.348 nan 8.190 nan 0.000 0.477 517 N N 0.957 119.739 118.700 0.136 0.000 2.446 517 N HA 0.041 4.782 4.740 0.000 0.000 0.179 517 N C 1.208 176.795 175.510 0.127 0.000 1.054 517 N CA 0.605 53.727 53.050 0.121 0.000 0.905 517 N CB 0.218 38.777 38.487 0.120 0.000 0.973 517 N HN 0.371 nan 8.380 nan 0.000 0.448 518 R N -0.376 120.226 120.500 0.170 0.000 2.569 518 R HA 0.345 4.685 4.340 0.000 0.000 0.422 518 R C 0.840 177.290 176.300 0.250 0.000 0.980 518 R CA -0.039 56.191 56.100 0.218 0.000 1.164 518 R CB 0.367 30.835 30.300 0.280 0.000 1.520 518 R HN 0.032 nan 8.270 nan 0.000 0.567 519 A N 1.227 124.158 122.820 0.186 0.000 2.015 519 A HA -0.122 4.198 4.320 0.000 0.000 0.219 519 A C 1.475 179.139 177.584 0.133 0.000 1.163 519 A CA 1.249 53.381 52.037 0.157 0.000 0.646 519 A CB -0.108 18.964 19.000 0.121 0.000 0.806 519 A HN 0.133 nan 8.150 nan 0.000 0.448 520 N N 0.067 118.841 118.700 0.124 0.000 2.299 520 N HA -0.002 4.738 4.740 0.000 0.000 0.187 520 N C -0.145 175.431 175.510 0.110 0.000 1.099 520 N CA 0.118 53.227 53.050 0.099 0.000 0.867 520 N CB 0.005 38.539 38.487 0.078 0.000 0.974 520 N HN 0.404 nan 8.380 nan 0.000 0.477 521 D N 1.881 122.371 120.400 0.150 0.000 2.385 521 D HA -0.038 4.602 4.640 0.000 0.000 0.260 521 D C 0.804 177.205 176.300 0.168 0.000 1.326 521 D CA 0.068 54.165 54.000 0.162 0.000 1.023 521 D CB 0.649 41.569 40.800 0.201 0.000 1.083 521 D HN 0.009 nan 8.370 nan 0.000 0.517 522 Q N 2.335 122.204 119.800 0.115 0.000 2.226 522 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 522 Q C 1.508 177.570 176.000 0.102 0.000 0.975 522 Q CA 0.878 56.737 55.803 0.094 0.000 0.866 522 Q CB 0.152 28.930 28.738 0.066 0.000 0.915 522 Q HN 0.689 nan 8.270 nan 0.000 0.440 523 E N -0.868 119.403 120.200 0.118 0.000 2.152 523 E HA -0.170 4.180 4.350 0.000 0.000 0.192 523 E C 1.574 178.285 176.600 0.185 0.000 0.983 523 E CA 0.363 56.835 56.400 0.120 0.000 0.818 523 E CB 0.029 29.788 29.700 0.098 0.000 0.758 523 E HN 0.244 nan 8.360 nan 0.000 0.467 524 Y N 1.314 121.652 120.300 0.064 0.000 2.184 524 Y HA -0.140 4.410 4.550 0.000 0.000 0.290 524 Y C 1.894 177.847 175.900 0.089 0.000 1.129 524 Y CA 1.204 59.353 58.100 0.081 0.000 1.144 524 Y CB -0.474 38.042 38.460 0.093 0.000 0.995 524 Y HN 0.017 nan 8.280 nan 0.000 0.513 525 L N -0.126 121.131 121.223 0.056 0.000 1.997 525 L HA -0.313 4.027 4.340 0.000 0.000 0.216 525 L C 2.144 178.997 176.870 -0.028 0.000 1.074 525 L CA 2.114 56.928 54.840 -0.044 0.000 0.763 525 L CB -0.827 41.246 42.059 0.024 0.000 0.890 525 L HN 0.179 nan 8.230 nan 0.000 0.434 526 D N -0.186 120.232 120.400 0.029 0.000 2.104 526 D HA -0.184 4.456 4.640 0.000 0.000 0.194 526 D C 2.145 178.469 176.300 0.040 0.000 0.994 526 D CA 1.039 55.059 54.000 0.032 0.000 0.830 526 D CB -0.092 40.735 40.800 0.045 0.000 0.959 526 D HN 0.321 nan 8.370 nan 0.000 0.452 527 E N -0.018 120.222 120.200 0.067 0.000 2.086 527 E HA -0.192 4.158 4.350 0.000 0.000 0.200 527 E C 2.324 178.986 176.600 0.103 0.000 1.012 527 E CA 0.837 57.294 56.400 0.095 0.000 0.812 527 E CB -0.184 29.611 29.700 0.159 0.000 0.743 527 E HN 0.376 nan 8.360 nan 0.000 0.453 528 I N 0.484 121.066 120.570 0.021 0.000 2.286 528 I HA -0.257 3.913 4.170 0.000 0.000 0.248 528 I C 2.421 178.525 176.117 -0.022 0.000 1.115 528 I CA 1.104 62.404 61.300 0.001 0.000 1.392 528 I CB -0.259 37.652 38.000 -0.148 0.000 1.065 528 I HN 0.022 nan 8.210 nan 0.000 0.418 529 R N 0.376 120.863 120.500 -0.022 0.000 2.119 529 R HA -0.058 4.282 4.340 0.000 0.000 0.222 529 R C 2.234 178.540 176.300 0.010 0.000 1.088 529 R CA 1.787 57.871 56.100 -0.027 0.000 0.984 529 R CB -0.486 29.803 30.300 -0.019 0.000 0.884 529 R HN 0.466 nan 8.270 nan 0.000 0.447 530 T N -3.063 111.517 114.554 0.044 0.000 3.081 530 T HA -0.043 4.307 4.350 0.000 0.000 0.255 530 T C 1.545 176.307 174.700 0.102 0.000 1.113 530 T CA 0.549 62.681 62.100 0.053 0.000 1.082 530 T CB -0.151 68.740 68.868 0.039 0.000 0.939 530 T HN 0.386 nan 8.240 nan 0.000 0.506 531 H N 0.528 119.603 119.070 0.009 0.000 2.502 531 H HA 0.285 4.841 4.556 0.000 0.000 0.283 531 H C 1.219 176.557 175.328 0.018 0.000 1.015 531 H CA 0.454 56.525 56.048 0.038 0.000 1.298 531 H CB 0.028 29.846 29.762 0.094 0.000 1.411 531 H HN 0.303 nan 8.280 nan 0.000 0.556 532 L N 0.338 121.613 121.223 0.086 0.000 2.818 532 L HA 0.114 4.454 4.340 0.000 0.000 0.243 532 L C 0.218 177.086 176.870 -0.004 0.000 1.185 532 L CA -0.177 54.644 54.840 -0.032 0.000 0.988 532 L CB 0.077 42.021 42.059 -0.192 0.000 1.292 532 L HN 0.300 nan 8.230 nan 0.000 0.519 533 N N 1.877 120.598 118.700 0.034 0.000 2.699 533 N HA -0.184 4.556 4.740 0.000 0.000 0.256 533 N C -0.336 175.180 175.510 0.011 0.000 0.993 533 N CA 0.483 53.548 53.050 0.025 0.000 0.759 533 N CB -0.494 38.011 38.487 0.029 0.000 0.906 533 N HN 0.380 nan 8.380 nan 0.000 0.541 534 L N 1.039 122.262 121.223 0.001 0.000 2.305 534 L HA 0.351 4.691 4.340 0.000 0.000 0.281 534 L C -1.377 175.500 176.870 0.011 0.000 1.085 534 L CA -1.429 53.410 54.840 -0.003 0.000 0.813 534 L CB 0.556 42.602 42.059 -0.021 0.000 1.157 534 L HN -0.027 nan 8.230 nan 0.000 0.436 535 P HA 0.009 nan 4.420 nan 0.000 0.271 535 P C 0.129 177.436 177.300 0.012 0.000 1.228 535 P CA 0.001 63.116 63.100 0.025 0.000 0.797 535 P CB 0.625 32.350 31.700 0.041 0.000 0.914 536 S N -0.018 115.687 115.700 0.009 0.000 2.339 536 S HA -0.069 4.401 4.470 0.000 0.000 0.213 536 S C 0.876 175.471 174.600 -0.007 0.000 1.033 536 S CA 1.174 59.376 58.200 0.002 0.000 0.950 536 S CB -0.515 62.687 63.200 0.003 0.000 0.893 536 S HN 0.710 nan 8.310 nan 0.000 0.492 537 D N 1.428 121.820 120.400 -0.013 0.000 2.561 537 D HA 0.137 4.777 4.640 0.000 0.000 0.232 537 D C -0.227 176.043 176.300 -0.051 0.000 1.198 537 D CA -0.043 53.940 54.000 -0.028 0.000 0.826 537 D CB -0.321 40.463 40.800 -0.027 0.000 0.992 537 D HN 0.167 nan 8.370 nan 0.000 0.490 538 K N 1.041 121.416 120.400 -0.042 0.000 2.183 538 K HA 0.226 4.546 4.320 0.000 0.000 0.274 538 K C 0.483 177.028 176.600 -0.091 0.000 1.009 538 K CA -0.780 55.468 56.287 -0.065 0.000 0.888 538 K CB 1.799 34.300 32.500 0.002 0.000 1.078 538 K HN -0.082 nan 8.250 nan 0.000 0.459 539 K N 1.370 121.640 120.400 -0.217 0.000 2.276 539 K HA 0.191 4.511 4.320 0.000 0.000 0.259 539 K C -0.192 176.410 176.600 0.002 0.000 1.001 539 K CA -0.302 55.870 56.287 -0.192 0.000 0.927 539 K CB 0.971 33.175 32.500 -0.492 0.000 0.969 539 K HN 0.220 nan 8.250 nan 0.000 0.490 540 V N 3.844 123.817 119.914 0.097 0.000 2.409 540 V HA 0.317 4.437 4.120 0.000 0.000 0.290 540 V C -0.081 176.087 176.094 0.125 0.000 1.017 540 V CA -0.681 61.680 62.300 0.103 0.000 0.841 540 V CB 1.167 33.011 31.823 0.036 0.000 1.003 540 V HN 0.541 nan 8.190 nan 0.000 0.426 541 I N 5.558 126.182 120.570 0.089 0.000 2.353 541 I HA 0.481 4.651 4.170 0.000 0.000 0.293 541 I C 0.035 176.116 176.117 -0.060 0.000 0.992 541 I CA -0.127 61.167 61.300 -0.009 0.000 1.268 541 I CB 1.462 39.386 38.000 -0.126 0.000 1.387 541 I HN 0.556 nan 8.210 nan 0.000 0.478 542 M N 7.271 126.833 119.600 -0.063 0.000 2.227 542 M HA 0.377 4.857 4.480 0.000 0.000 0.335 542 M C -1.904 174.401 176.300 0.008 0.000 1.053 542 M CA -0.622 54.647 55.300 -0.052 0.000 0.973 542 M CB 1.446 34.011 32.600 -0.058 0.000 1.623 542 M HN 0.537 nan 8.290 nan 0.000 0.434 543 Y N 4.173 124.394 120.300 -0.132 0.000 2.331 543 Y HA 0.701 5.251 4.550 0.000 0.000 0.338 543 Y C -1.347 174.518 175.900 -0.057 0.000 0.976 543 Y CA -1.452 56.584 58.100 -0.107 0.000 1.137 543 Y CB 1.520 39.908 38.460 -0.119 0.000 1.172 543 Y HN 0.736 nan 8.280 nan 0.000 0.478 544 A N 8.818 131.584 122.820 -0.089 0.000 3.082 544 A HA 0.532 4.853 4.320 0.000 0.000 0.328 544 A C -3.115 174.365 177.584 -0.173 0.000 1.089 544 A CA -1.412 50.524 52.037 -0.168 0.000 0.802 544 A CB 0.077 19.069 19.000 -0.015 0.000 1.138 544 A HN 0.478 nan 8.150 nan 0.000 0.474 545 P HA 0.361 nan 4.420 nan 0.000 0.285 545 P C 0.746 178.032 177.300 -0.023 0.000 1.259 545 P CA 0.099 63.098 63.100 -0.169 0.000 0.794 545 P CB 1.109 32.661 31.700 -0.246 0.000 0.940 546 T N -0.372 114.212 114.554 0.049 0.000 2.619 546 T HA 0.017 4.367 4.350 0.000 0.000 0.330 546 T C -0.190 174.632 174.700 0.204 0.000 1.037 546 T CA -0.725 61.467 62.100 0.154 0.000 1.005 546 T CB 0.408 69.399 68.868 0.205 0.000 1.084 546 T HN 0.454 nan 8.240 nan 0.000 0.521 547 W N 1.314 122.636 121.300 0.036 0.000 2.331 547 W HA 0.451 5.111 4.660 0.000 0.000 0.306 547 W C -0.598 175.935 176.519 0.024 0.000 1.162 547 W CA -0.978 56.343 57.345 -0.040 0.000 1.232 547 W CB 0.572 29.902 29.460 -0.216 0.000 1.235 547 W HN 0.632 nan 8.180 nan 0.000 0.479 548 R N 3.944 124.045 120.500 -0.664 0.000 2.312 548 R HA 0.114 4.454 4.340 0.000 0.000 0.311 548 R C 0.600 176.157 176.300 -1.238 0.000 1.004 548 R CA -0.155 55.564 56.100 -0.636 0.000 0.902 548 R CB 1.239 31.369 30.300 -0.284 0.000 1.073 548 R HN 0.462 nan 8.270 nan 0.000 0.457 549 D N 0.691 120.659 120.400 -0.720 0.000 2.240 549 D HA -0.108 4.532 4.640 0.000 0.000 0.206 549 D C 0.749 176.928 176.300 -0.202 0.000 0.963 549 D CA 0.502 54.237 54.000 -0.443 0.000 0.863 549 D CB 0.148 40.887 40.800 -0.100 0.000 0.973 549 D HN 0.556 nan 8.370 nan 0.000 0.501 550 D N 1.079 121.385 120.400 -0.155 0.000 2.104 550 D HA -0.156 4.484 4.640 0.000 0.000 0.194 550 D C 1.228 177.519 176.300 -0.016 0.000 0.994 550 D CA 0.914 54.886 54.000 -0.047 0.000 0.830 550 D CB 0.045 40.830 40.800 -0.025 0.000 0.959 550 D HN 0.151 nan 8.370 nan 0.000 0.452 551 E N -0.858 119.295 120.200 -0.077 0.000 2.461 551 E HA -0.043 4.307 4.350 0.000 0.000 0.196 551 E C -0.365 176.263 176.600 0.047 0.000 1.129 551 E CA -0.188 56.208 56.400 -0.006 0.000 0.902 551 E CB -0.170 29.521 29.700 -0.015 0.000 0.963 551 E HN 0.331 nan 8.360 nan 0.000 0.503 552 F N 1.538 121.441 119.950 -0.078 0.000 2.411 552 F HA 0.285 4.812 4.527 0.000 0.000 0.352 552 F C -0.349 175.475 175.800 0.040 0.000 1.123 552 F CA -0.906 57.102 58.000 0.013 0.000 1.044 552 F CB 0.814 39.858 39.000 0.073 0.000 1.135 552 F HN -0.271 nan 8.300 nan 0.000 0.461 553 V N 1.224 120.813 119.914 -0.541 0.000 3.087 553 V HA 0.610 4.730 4.120 0.000 0.000 0.306 553 V C -0.175 175.652 176.094 -0.446 0.000 1.187 553 V CA -1.137 60.950 62.300 -0.354 0.000 0.999 553 V CB 1.205 32.954 31.823 -0.122 0.000 1.049 553 V HN 0.835 nan 8.190 nan 0.000 0.431 554 S N 1.655 117.210 115.700 -0.242 0.000 3.797 554 S HA -0.174 4.296 4.470 0.000 0.000 0.374 554 S C 0.646 175.140 174.600 -0.176 0.000 0.970 554 S CA 1.037 59.145 58.200 -0.153 0.000 1.177 554 S CB -1.542 61.594 63.200 -0.106 0.000 0.891 554 S HN 1.562 nan 8.310 nan 0.000 0.491 555 K N -1.567 118.746 120.400 -0.145 0.000 3.363 555 K HA -0.165 4.155 4.320 0.000 0.000 0.313 555 K C 0.861 177.418 176.600 -0.072 0.000 1.259 555 K CA 1.551 57.844 56.287 0.010 0.000 0.942 555 K CB -1.910 30.623 32.500 0.054 0.000 1.229 555 K HN 1.928 nan 8.250 nan 0.000 0.440 560 F N 2.477 122.418 119.950 -0.015 0.000 2.519 560 F HA 0.410 4.937 4.527 0.000 0.000 0.375 560 F C 1.093 176.896 175.800 0.004 0.000 1.084 560 F CA -0.057 57.941 58.000 -0.004 0.000 1.147 560 F CB 0.095 39.091 39.000 -0.007 0.000 1.088 560 F HN 0.778 nan 8.300 nan 0.000 0.555 561 E N 5.950 125.911 120.200 -0.399 0.000 3.495 561 E HA -0.161 4.189 4.350 0.000 0.000 0.272 561 E C -0.275 175.828 176.600 -0.828 0.000 0.845 561 E CA -0.014 56.109 56.400 -0.462 0.000 0.974 561 E CB -0.163 29.385 29.700 -0.254 0.000 0.919 561 E HN 0.771 nan 8.360 nan 0.000 0.556 562 L N 2.759 123.711 121.223 -0.451 0.000 2.811 562 L HA -0.214 4.126 4.340 0.000 0.000 0.304 562 L C 1.709 178.326 176.870 -0.422 0.000 1.227 562 L CA 0.424 55.061 54.840 -0.339 0.000 0.880 562 L CB -0.163 41.827 42.059 -0.115 0.000 1.169 562 L HN 0.651 nan 8.230 nan 0.000 0.498 563 K N 2.802 123.005 120.400 -0.327 0.000 2.281 563 K HA -0.120 4.200 4.320 0.000 0.000 0.203 563 K C 1.660 178.225 176.600 -0.059 0.000 1.046 563 K CA 0.952 57.126 56.287 -0.188 0.000 0.938 563 K CB -0.101 32.154 32.500 -0.409 0.000 0.737 563 K HN 0.610 nan 8.250 nan 0.000 0.458 564 I N 0.449 120.983 120.570 -0.060 0.000 3.083 564 I HA -0.183 3.987 4.170 0.000 0.000 0.273 564 I C -0.510 175.336 176.117 -0.452 0.000 1.297 564 I CA 0.417 61.470 61.300 -0.412 0.000 1.452 564 I CB 0.053 37.741 38.000 -0.521 0.000 1.078 564 I HN 0.311 nan 8.210 nan 0.000 0.484 565 D N 0.803 121.034 120.400 -0.282 0.000 4.028 565 D HA -0.214 4.426 4.640 0.000 0.000 0.233 565 D C 0.793 176.976 176.300 -0.195 0.000 1.080 565 D CA 0.389 54.276 54.000 -0.188 0.000 1.181 565 D CB -0.574 40.175 40.800 -0.085 0.000 0.815 565 D HN 0.269 nan 8.370 nan 0.000 0.401 566 L N 1.949 123.035 121.223 -0.229 0.000 2.093 566 L HA -0.129 4.211 4.340 0.000 0.000 0.208 566 L C 2.205 178.981 176.870 -0.157 0.000 1.085 566 L CA 0.917 55.575 54.840 -0.303 0.000 0.755 566 L CB -0.191 41.428 42.059 -0.734 0.000 0.904 566 L HN 0.385 nan 8.230 nan 0.000 0.435 567 D N 0.239 120.627 120.400 -0.019 0.000 2.144 567 D HA -0.209 4.431 4.640 0.000 0.000 0.199 567 D C 1.863 178.250 176.300 0.145 0.000 0.984 567 D CA 1.220 55.340 54.000 0.200 0.000 0.834 567 D CB 0.083 41.009 40.800 0.210 0.000 0.955 567 D HN 0.245 nan 8.370 nan 0.000 0.465 568 N N -0.203 118.550 118.700 0.088 0.000 2.216 568 N HA -0.047 4.693 4.740 0.000 0.000 0.183 568 N C 2.102 177.621 175.510 0.015 0.000 1.017 568 N CA 0.565 53.665 53.050 0.083 0.000 0.861 568 N CB -0.182 38.431 38.487 0.209 0.000 0.986 568 N HN 0.117 nan 8.380 nan 0.000 0.428 569 L N -0.652 120.565 121.223 -0.010 0.000 2.083 569 L HA -0.196 4.144 4.340 0.000 0.000 0.209 569 L C 1.941 178.800 176.870 -0.018 0.000 1.083 569 L CA 1.049 55.901 54.840 0.020 0.000 0.752 569 L CB -0.556 41.543 42.059 0.066 0.000 0.899 569 L HN 0.292 nan 8.230 nan 0.000 0.433 570 Y N 1.007 121.104 120.300 -0.338 0.000 2.097 570 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 570 Y C 2.641 178.289 175.900 -0.420 0.000 1.152 570 Y CA 1.546 59.170 58.100 -0.793 0.000 1.136 570 Y CB -0.212 38.052 38.460 -0.327 0.000 0.975 570 Y HN -0.004 nan 8.280 nan 0.000 0.498 571 K N -0.278 120.041 120.400 -0.135 0.000 2.057 571 K HA -0.172 4.148 4.320 0.000 0.000 0.207 571 K C 1.809 178.308 176.600 -0.168 0.000 1.049 571 K CA 1.642 57.828 56.287 -0.168 0.000 0.931 571 K CB -0.062 32.403 32.500 -0.058 0.000 0.714 571 K HN 0.410 nan 8.250 nan 0.000 0.440 572 E N 0.036 120.160 120.200 -0.126 0.000 2.230 572 E HA -0.022 4.328 4.350 0.000 0.000 0.192 572 E C 1.697 178.242 176.600 -0.092 0.000 0.987 572 E CA 0.714 57.054 56.400 -0.101 0.000 0.841 572 E CB 0.357 30.004 29.700 -0.088 0.000 0.783 572 E HN 0.298 nan 8.360 nan 0.000 0.481 573 L N -1.049 120.107 121.223 -0.111 0.000 3.039 573 L HA 0.277 4.617 4.340 0.000 0.000 0.269 573 L C 2.096 178.957 176.870 -0.014 0.000 1.169 573 L CA 0.210 55.064 54.840 0.024 0.000 0.986 573 L CB 0.196 42.314 42.059 0.098 0.000 1.377 573 L HN 0.041 nan 8.230 nan 0.000 0.575 574 G N 1.068 109.651 108.800 -0.362 0.000 2.606 574 G HA2 -0.341 3.619 3.960 0.000 0.000 0.221 574 G HA3 -0.341 3.619 3.960 0.000 0.000 0.221 574 G C 1.024 175.829 174.900 -0.159 0.000 1.152 574 G CA 1.732 46.518 45.100 -0.525 0.000 0.765 574 G HN 0.308 nan 8.290 nan 0.000 0.595 575 D N 0.604 120.934 120.400 -0.117 0.000 2.091 575 D HA -0.028 4.612 4.640 0.000 0.000 0.199 575 D C 1.840 178.140 176.300 -0.000 0.000 0.980 575 D CA 1.180 55.147 54.000 -0.056 0.000 0.831 575 D CB -0.299 40.462 40.800 -0.066 0.000 0.987 575 D HN 0.200 nan 8.370 nan 0.000 0.460 576 D N -1.420 118.996 120.400 0.027 0.000 2.366 576 D HA 0.046 4.687 4.640 0.000 0.000 0.205 576 D C -0.137 176.047 176.300 -0.192 0.000 1.022 576 D CA 0.285 54.235 54.000 -0.084 0.000 0.868 576 D CB 0.389 41.114 40.800 -0.125 0.000 0.953 576 D HN 0.229 nan 8.370 nan 0.000 0.514 577 Y N -0.637 119.722 120.300 0.097 0.000 2.536 577 Y HA 0.502 5.052 4.550 0.000 0.000 0.347 577 Y C -0.191 175.832 175.900 0.206 0.000 1.000 577 Y CA -1.044 57.128 58.100 0.121 0.000 1.051 577 Y CB 2.223 40.748 38.460 0.108 0.000 1.259 577 Y HN -0.408 nan 8.280 nan 0.000 0.468 578 V N 4.599 124.650 119.914 0.227 0.000 2.628 578 V HA 0.523 4.643 4.120 0.000 0.000 0.306 578 V C -0.998 175.024 176.094 -0.121 0.000 1.045 578 V CA -0.954 61.381 62.300 0.057 0.000 0.905 578 V CB 1.856 33.699 31.823 0.033 0.000 0.997 578 V HN 0.694 nan 8.190 nan 0.000 0.436 579 I N 6.668 126.976 120.570 -0.437 0.000 2.389 579 I HA 0.493 4.663 4.170 0.000 0.000 0.288 579 I C -1.124 174.823 176.117 -0.284 0.000 0.999 579 I CA -0.741 60.333 61.300 -0.376 0.000 1.129 579 I CB 1.407 39.091 38.000 -0.526 0.000 1.288 579 I HN 0.536 nan 8.210 nan 0.000 0.444 580 L N 8.045 129.168 121.223 -0.167 0.000 2.260 580 L HA 0.370 4.710 4.340 0.000 0.000 0.289 580 L C -0.540 176.277 176.870 -0.089 0.000 1.057 580 L CA -0.535 54.225 54.840 -0.132 0.000 0.811 580 L CB 0.886 42.873 42.059 -0.121 0.000 1.184 580 L HN 0.495 nan 8.230 nan 0.000 0.429 581 L N 4.738 125.908 121.223 -0.089 0.000 2.268 581 L HA 0.365 4.705 4.340 0.000 0.000 0.289 581 L C 0.482 177.306 176.870 -0.076 0.000 1.064 581 L CA -0.244 54.559 54.840 -0.061 0.000 0.824 581 L CB 0.580 42.603 42.059 -0.060 0.000 1.202 581 L HN 0.574 nan 8.230 nan 0.000 0.433 582 R N 4.408 124.854 120.500 -0.091 0.000 2.755 582 R HA 0.375 4.715 4.340 0.000 0.000 0.268 582 R C -0.392 175.857 176.300 -0.085 0.000 1.295 582 R CA -0.393 55.660 56.100 -0.077 0.000 1.379 582 R CB 0.286 30.547 30.300 -0.064 0.000 1.170 582 R HN 0.439 nan 8.270 nan 0.000 0.584 583 M N 1.142 120.710 119.600 -0.053 0.000 2.369 583 M HA 0.219 4.699 4.480 0.000 0.000 0.291 583 M C 0.453 176.790 176.300 0.061 0.000 1.178 583 M CA -0.735 54.562 55.300 -0.006 0.000 0.996 583 M CB 0.476 33.083 32.600 0.012 0.000 1.472 583 M HN 0.445 nan 8.290 nan 0.000 0.496 584 H N 0.824 119.921 119.070 0.043 0.000 2.629 584 H HA 0.008 4.564 4.556 0.000 0.000 0.357 584 H C 0.472 175.777 175.328 -0.038 0.000 1.121 584 H CA 0.191 56.246 56.048 0.012 0.000 1.406 584 H CB 0.720 30.502 29.762 0.032 0.000 1.456 584 H HN 0.707 nan 8.280 nan 0.000 0.579 585 Y N 3.639 123.516 120.300 -0.704 0.000 2.298 585 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 585 Y C 1.619 177.407 175.900 -0.186 0.000 1.164 585 Y CA 1.341 59.200 58.100 -0.400 0.000 1.229 585 Y CB -0.381 37.815 38.460 -0.441 0.000 0.977 585 Y HN 0.506 nan 8.280 nan 0.000 0.538 586 L N -0.206 120.550 121.223 -0.779 0.000 2.209 586 L HA -0.051 4.290 4.340 0.000 0.000 0.207 586 L C 2.433 179.291 176.870 -0.019 0.000 1.094 586 L CA 0.734 55.277 54.840 -0.495 0.000 0.790 586 L CB -0.243 41.523 42.059 -0.487 0.000 0.932 586 L HN 0.317 nan 8.230 nan 0.000 0.447 587 I N -1.186 119.466 120.570 0.137 0.000 2.353 587 I HA -0.266 3.904 4.170 0.000 0.000 0.248 587 I C 2.762 178.923 176.117 0.074 0.000 1.119 587 I CA 1.002 62.405 61.300 0.171 0.000 1.417 587 I CB -0.183 37.950 38.000 0.222 0.000 1.078 587 I HN 0.190 nan 8.210 nan 0.000 0.421 588 S N 2.187 117.910 115.700 0.039 0.000 2.370 588 S HA -0.188 4.282 4.470 0.000 0.000 0.226 588 S C 1.341 175.957 174.600 0.026 0.000 1.033 588 S CA 2.125 60.339 58.200 0.024 0.000 1.011 588 S CB -0.468 62.741 63.200 0.015 0.000 0.852 588 S HN 0.590 nan 8.310 nan 0.000 0.457 589 N N 0.773 119.489 118.700 0.027 0.000 2.295 589 N HA 0.403 5.143 4.740 0.000 0.000 0.221 589 N C 0.276 175.807 175.510 0.035 0.000 1.129 589 N CA 0.563 53.634 53.050 0.034 0.000 0.836 589 N CB 0.274 38.789 38.487 0.047 0.000 1.040 589 N HN 0.355 nan 8.380 nan 0.000 0.494 590 A N -0.373 122.470 122.820 0.038 0.000 2.508 590 A HA 0.295 4.615 4.320 0.000 0.000 0.250 590 A C 0.126 177.729 177.584 0.031 0.000 1.208 590 A CA -0.365 51.695 52.037 0.039 0.000 0.960 590 A CB 0.359 19.393 19.000 0.056 0.000 1.099 590 A HN 0.309 nan 8.150 nan 0.000 0.542 591 L N 1.878 123.119 121.223 0.029 0.000 2.261 591 L HA 0.266 4.606 4.340 0.000 0.000 0.289 591 L C -1.133 175.754 176.870 0.028 0.000 1.059 591 L CA -0.391 54.463 54.840 0.023 0.000 0.816 591 L CB 0.867 42.936 42.059 0.016 0.000 1.191 591 L HN 0.178 nan 8.230 nan 0.000 0.431 592 D N 4.962 125.382 120.400 0.034 0.000 2.280 592 D HA 0.207 4.847 4.640 0.000 0.000 0.243 592 D C 0.319 176.664 176.300 0.075 0.000 1.129 592 D CA -0.130 53.893 54.000 0.039 0.000 0.848 592 D CB 1.151 41.967 40.800 0.028 0.000 1.107 592 D HN 0.445 nan 8.370 nan 0.000 0.471 593 L N 2.506 123.774 121.223 0.075 0.000 2.872 593 L HA 0.210 4.550 4.340 0.000 0.000 0.245 593 L C 0.638 177.537 176.870 0.048 0.000 1.211 593 L CA -0.356 54.573 54.840 0.148 0.000 1.013 593 L CB 0.163 42.295 42.059 0.121 0.000 1.326 593 L HN 0.235 nan 8.230 nan 0.000 0.525 594 S N 1.433 117.116 115.700 -0.028 0.000 2.714 594 S HA 0.229 4.699 4.470 0.000 0.000 0.318 594 S C 1.167 175.598 174.600 -0.282 0.000 1.219 594 S CA 0.945 59.080 58.200 -0.107 0.000 1.175 594 S CB -0.085 63.065 63.200 -0.084 0.000 0.961 594 S HN 0.744 nan 8.310 nan 0.000 0.518 595 G N 3.400 112.024 108.800 -0.293 0.000 2.141 595 G HA2 -0.223 3.737 3.960 0.000 0.000 0.195 595 G HA3 -0.223 3.737 3.960 0.000 0.000 0.195 595 G C -0.115 174.299 174.900 -0.810 0.000 1.012 595 G CA -0.254 44.563 45.100 -0.471 0.000 0.696 595 G HN 0.724 nan 8.290 nan 0.000 0.508 596 Y N 0.547 120.727 120.300 -0.200 0.000 2.767 596 Y HA 0.247 4.797 4.550 0.000 0.000 0.254 596 Y C 0.996 176.880 175.900 -0.028 0.000 1.133 596 Y CA -0.652 57.310 58.100 -0.231 0.000 1.225 596 Y CB 0.278 38.673 38.460 -0.108 0.000 1.312 596 Y HN 0.451 nan 8.280 nan 0.000 0.560 597 E N 0.732 120.977 120.200 0.076 0.000 2.502 597 E HA -0.092 4.258 4.350 0.000 0.000 0.261 597 E C -0.028 176.665 176.600 0.155 0.000 0.974 597 E CA 0.423 56.877 56.400 0.091 0.000 0.936 597 E CB 0.339 30.067 29.700 0.045 0.000 0.926 597 E HN 0.304 nan 8.360 nan 0.000 0.459 598 N N 0.152 118.934 118.700 0.137 0.000 2.863 598 N HA -0.247 4.493 4.740 0.000 0.000 0.245 598 N C -0.252 175.426 175.510 0.281 0.000 1.001 598 N CA 1.531 54.678 53.050 0.161 0.000 0.901 598 N CB -1.360 37.214 38.487 0.145 0.000 1.124 598 N HN 0.604 nan 8.380 nan 0.000 0.582 599 F N -0.334 119.692 119.950 0.126 0.000 2.423 599 F HA 0.555 5.082 4.527 0.000 0.000 0.269 599 F C 0.267 176.109 175.800 0.069 0.000 0.880 599 F CA 0.891 58.984 58.000 0.155 0.000 1.134 599 F CB -0.232 38.950 39.000 0.304 0.000 1.143 599 F HN -0.012 nan 8.300 nan 0.000 0.802 600 A N 2.773 125.487 122.820 -0.177 0.000 2.341 600 A HA 0.552 4.872 4.320 0.000 0.000 0.326 600 A C -0.805 176.705 177.584 -0.124 0.000 1.402 600 A CA -0.428 51.425 52.037 -0.308 0.000 0.957 600 A CB -0.796 18.057 19.000 -0.245 0.000 1.151 600 A HN 0.220 nan 8.150 nan 0.000 0.533 601 I N 2.758 123.243 120.570 -0.142 0.000 2.297 601 I HA 0.124 4.295 4.170 0.000 0.000 0.291 601 I C 0.065 176.131 176.117 -0.086 0.000 1.033 601 I CA -0.364 60.885 61.300 -0.086 0.000 1.253 601 I CB 0.963 38.908 38.000 -0.092 0.000 1.396 601 I HN 0.570 nan 8.210 nan 0.000 0.476 602 D N 6.091 126.459 120.400 -0.053 0.000 2.434 602 D HA -0.003 4.637 4.640 0.000 0.000 0.252 602 D C 0.172 176.444 176.300 -0.046 0.000 1.185 602 D CA 0.473 54.447 54.000 -0.044 0.000 0.886 602 D CB 1.539 42.328 40.800 -0.018 0.000 1.148 602 D HN 0.298 nan 8.370 nan 0.000 0.483 603 V N 3.569 123.451 119.914 -0.054 0.000 3.078 603 V HA -0.011 4.109 4.120 0.000 0.000 0.344 603 V C 1.600 177.692 176.094 -0.005 0.000 1.409 603 V CA 0.055 62.321 62.300 -0.055 0.000 1.146 603 V CB 0.223 31.967 31.823 -0.132 0.000 1.126 603 V HN 0.541 nan 8.190 nan 0.000 0.513 604 S N 1.628 117.323 115.700 -0.008 0.000 2.382 604 S HA -0.087 4.383 4.470 0.000 0.000 0.228 604 S C 1.341 175.943 174.600 0.003 0.000 1.027 604 S CA 1.574 59.770 58.200 -0.007 0.000 0.991 604 S CB -0.153 63.042 63.200 -0.009 0.000 0.823 604 S HN 0.772 nan 8.310 nan 0.000 0.469 605 N N 0.261 118.972 118.700 0.019 0.000 2.279 605 N HA 0.101 4.841 4.740 0.000 0.000 0.226 605 N C -0.574 174.949 175.510 0.022 0.000 1.126 605 N CA -0.108 52.944 53.050 0.004 0.000 0.846 605 N CB -0.017 38.468 38.487 -0.004 0.000 1.050 605 N HN 0.452 nan 8.380 nan 0.000 0.502 606 Y N 3.459 123.710 120.300 -0.081 0.000 2.496 606 Y HA -0.022 4.528 4.550 0.000 0.000 0.334 606 Y C 1.620 177.478 175.900 -0.070 0.000 1.080 606 Y CA -0.330 57.709 58.100 -0.101 0.000 1.355 606 Y CB 0.463 38.843 38.460 -0.134 0.000 1.193 606 Y HN 0.114 nan 8.280 nan 0.000 0.523 607 N N 2.898 121.259 118.700 -0.566 0.000 2.430 607 N HA -0.175 4.565 4.740 0.000 0.000 0.186 607 N C -0.493 174.871 175.510 -0.243 0.000 1.032 607 N CA 0.919 53.775 53.050 -0.324 0.000 0.893 607 N CB 0.061 38.397 38.487 -0.253 0.000 0.957 607 N HN 0.616 nan 8.380 nan 0.000 0.442 608 D N 0.106 120.287 120.400 -0.365 0.000 2.479 608 D HA 0.133 4.773 4.640 0.000 0.000 0.246 608 D C 0.262 176.586 176.300 0.039 0.000 1.336 608 D CA -0.546 53.408 54.000 -0.076 0.000 0.967 608 D CB 2.032 42.836 40.800 0.007 0.000 1.275 608 D HN -0.271 nan 8.370 nan 0.000 0.577 609 V N 3.171 123.071 119.914 -0.023 0.000 2.453 609 V HA -0.146 3.974 4.120 0.000 0.000 0.247 609 V C 2.144 177.998 176.094 -0.400 0.000 1.048 609 V CA 1.775 63.957 62.300 -0.196 0.000 1.049 609 V CB -0.036 31.612 31.823 -0.291 0.000 0.672 609 V HN 0.550 nan 8.190 nan 0.000 0.457 610 S N -0.686 114.900 115.700 -0.190 0.000 2.419 610 S HA -0.206 4.264 4.470 0.000 0.000 0.233 610 S C 1.786 176.447 174.600 0.101 0.000 1.016 610 S CA 1.461 59.636 58.200 -0.042 0.000 0.974 610 S CB -0.188 63.084 63.200 0.119 0.000 0.786 610 S HN 0.683 nan 8.310 nan 0.000 0.492 611 E N 0.990 121.267 120.200 0.128 0.000 2.031 611 E HA -0.091 4.259 4.350 0.000 0.000 0.193 611 E C 1.998 178.627 176.600 0.049 0.000 0.994 611 E CA 0.971 57.449 56.400 0.129 0.000 0.800 611 E CB -0.264 29.569 29.700 0.221 0.000 0.752 611 E HN 0.392 nan 8.360 nan 0.000 0.447 612 L N 0.315 121.533 121.223 -0.008 0.000 2.103 612 L HA -0.257 4.083 4.340 0.000 0.000 0.215 612 L C 2.415 179.327 176.870 0.070 0.000 1.080 612 L CA 1.075 55.857 54.840 -0.096 0.000 0.764 612 L CB -0.565 41.387 42.059 -0.179 0.000 0.890 612 L HN 0.161 nan 8.230 nan 0.000 0.435 613 F N -0.050 119.969 119.950 0.114 0.000 2.102 613 F HA -0.189 4.338 4.527 0.000 0.000 0.298 613 F C 2.415 178.364 175.800 0.249 0.000 1.105 613 F CA 0.946 59.084 58.000 0.229 0.000 1.239 613 F CB -1.076 38.120 39.000 0.326 0.000 0.991 613 F HN -0.045 nan 8.300 nan 0.000 0.474 614 L N 0.207 121.640 121.223 0.350 0.000 2.127 614 L HA -0.196 4.144 4.340 0.000 0.000 0.211 614 L C 2.008 178.971 176.870 0.155 0.000 1.089 614 L CA 1.358 56.332 54.840 0.224 0.000 0.757 614 L CB -0.637 41.508 42.059 0.145 0.000 0.899 614 L HN 0.225 nan 8.230 nan 0.000 0.434 615 I N -5.034 115.602 120.570 0.110 0.000 3.904 615 I HA 0.183 4.353 4.170 0.000 0.000 0.333 615 I C 0.327 176.499 176.117 0.092 0.000 1.361 615 I CA -0.141 61.195 61.300 0.060 0.000 1.116 615 I CB 0.254 38.244 38.000 -0.017 0.000 1.028 615 I HN -0.099 nan 8.210 nan 0.000 0.398 616 S N 1.693 117.501 115.700 0.179 0.000 2.462 616 S HA 0.267 4.737 4.470 0.000 0.000 0.294 616 S C 0.455 175.211 174.600 0.261 0.000 1.144 616 S CA -0.557 57.755 58.200 0.186 0.000 1.088 616 S CB 1.472 64.764 63.200 0.153 0.000 1.009 616 S HN 0.275 nan 8.310 nan 0.000 0.484 617 D N 1.095 121.615 120.400 0.201 0.000 2.277 617 D HA 0.060 4.700 4.640 0.000 0.000 0.208 617 D C 0.836 177.297 176.300 0.268 0.000 0.962 617 D CA 0.706 54.831 54.000 0.208 0.000 0.865 617 D CB 0.159 41.068 40.800 0.180 0.000 0.939 617 D HN 0.658 nan 8.370 nan 0.000 0.510 618 C N -1.198 118.262 119.300 0.267 0.000 3.312 618 C HA 0.736 5.196 4.460 0.000 0.000 0.332 618 C C -1.410 173.593 174.990 0.022 0.000 1.340 618 C CA -1.373 57.808 59.018 0.272 0.000 1.265 618 C CB 0.797 28.710 27.740 0.288 0.000 1.563 618 C HN 0.146 nan 8.230 nan 0.000 0.471 619 L N 1.801 122.956 121.223 -0.114 0.000 2.385 619 L HA 0.804 5.144 4.340 0.000 0.000 0.273 619 L C -1.124 175.641 176.870 -0.175 0.000 0.990 619 L CA -0.977 53.668 54.840 -0.325 0.000 0.821 619 L CB 1.424 42.989 42.059 -0.823 0.000 1.279 619 L HN 0.823 nan 8.230 nan 0.000 0.412 620 I N 4.994 125.500 120.570 -0.108 0.000 2.307 620 I HA 0.313 4.483 4.170 0.000 0.000 0.289 620 I C 0.233 176.366 176.117 0.027 0.000 1.021 620 I CA 0.019 61.273 61.300 -0.077 0.000 1.224 620 I CB 1.636 39.560 38.000 -0.127 0.000 1.376 620 I HN 0.689 nan 8.210 nan 0.000 0.470 621 T N 3.185 117.647 114.554 -0.153 0.000 2.602 621 T HA 0.477 4.827 4.350 0.000 0.000 0.235 621 T C -0.434 174.297 174.700 0.053 0.000 0.882 621 T CA 0.103 62.195 62.100 -0.013 0.000 1.123 621 T CB 1.374 70.208 68.868 -0.056 0.000 1.662 621 T HN 0.765 nan 8.240 nan 0.000 0.536 622 D N -1.197 119.227 120.400 0.040 0.000 2.326 622 D HA 0.126 4.766 4.640 0.000 0.000 0.095 622 D C -0.575 175.672 176.300 -0.089 0.000 1.442 622 D CA -0.105 53.827 54.000 -0.114 0.000 1.342 622 D CB -0.137 40.261 40.800 -0.669 0.000 2.455 622 D HN 0.579 nan 8.370 nan 0.000 0.200 623 Y N 0.799 121.135 120.300 0.061 0.000 2.783 623 Y HA 0.691 5.241 4.550 0.000 0.000 0.382 623 Y C 0.222 176.106 175.900 -0.027 0.000 1.076 623 Y CA -0.868 57.186 58.100 -0.077 0.000 1.530 623 Y CB 0.775 39.143 38.460 -0.152 0.000 1.546 623 Y HN 0.066 nan 8.280 nan 0.000 0.537 624 S N -0.150 115.625 115.700 0.124 0.000 2.542 624 S HA 0.253 4.723 4.470 0.000 0.000 0.293 624 S C 1.019 175.704 174.600 0.142 0.000 1.089 624 S CA -0.512 57.771 58.200 0.137 0.000 0.961 624 S CB 1.817 65.091 63.200 0.123 0.000 1.062 624 S HN 0.385 nan 8.310 nan 0.000 0.483 625 S N 2.278 118.129 115.700 0.252 0.000 2.474 625 S HA -0.095 4.375 4.470 0.000 0.000 0.235 625 S C 1.803 176.618 174.600 0.359 0.000 0.997 625 S CA 1.568 60.026 58.200 0.429 0.000 0.949 625 S CB -0.822 62.640 63.200 0.437 0.000 0.766 625 S HN 0.831 nan 8.310 nan 0.000 0.517 626 V N 1.655 121.713 119.914 0.241 0.000 2.407 626 V HA -0.234 3.886 4.120 0.000 0.000 0.248 626 V C 2.446 178.607 176.094 0.112 0.000 1.055 626 V CA 1.825 64.281 62.300 0.260 0.000 1.049 626 V CB -1.665 30.351 31.823 0.322 0.000 0.662 626 V HN 0.752 nan 8.190 nan 0.000 0.455 627 M N -0.271 119.328 119.600 -0.001 0.000 2.108 627 M HA -0.183 4.297 4.480 0.000 0.000 0.257 627 M C 2.115 178.444 176.300 0.049 0.000 1.071 627 M CA 2.339 57.598 55.300 -0.068 0.000 1.093 627 M CB -1.270 31.270 32.600 -0.099 0.000 1.345 627 M HN 0.282 nan 8.290 nan 0.000 0.403 628 F N 1.597 121.694 119.950 0.245 0.000 2.333 628 F HA -0.114 4.413 4.527 0.000 0.000 0.300 628 F C 2.012 177.929 175.800 0.194 0.000 1.083 628 F CA 1.226 59.345 58.000 0.198 0.000 1.395 628 F CB -0.710 38.307 39.000 0.029 0.000 1.056 628 F HN 0.297 nan 8.300 nan 0.000 0.529 629 D N -1.838 118.752 120.400 0.317 0.000 2.259 629 D HA -0.128 4.512 4.640 0.000 0.000 0.216 629 D C 1.814 178.142 176.300 0.047 0.000 0.961 629 D CA 0.639 54.787 54.000 0.247 0.000 0.878 629 D CB -0.638 40.382 40.800 0.367 0.000 1.009 629 D HN 0.252 nan 8.370 nan 0.000 0.490 630 Y N 2.213 122.269 120.300 -0.406 0.000 2.639 630 Y HA 0.023 4.573 4.550 0.000 0.000 0.297 630 Y C 2.044 177.869 175.900 -0.125 0.000 1.151 630 Y CA 0.756 58.525 58.100 -0.551 0.000 1.335 630 Y CB -0.275 37.738 38.460 -0.745 0.000 0.994 630 Y HN -0.076 nan 8.280 nan 0.000 0.548 631 G N -0.003 108.840 108.800 0.071 0.000 2.464 631 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 631 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 631 G C 1.611 176.643 174.900 0.220 0.000 1.138 631 G CA 0.791 46.030 45.100 0.231 0.000 0.793 631 G HN 0.493 nan 8.290 nan 0.000 0.539 632 I N 0.347 121.009 120.570 0.153 0.000 2.700 632 I HA -0.078 4.092 4.170 0.000 0.000 0.261 632 I C 2.050 178.290 176.117 0.204 0.000 1.219 632 I CA 0.670 62.103 61.300 0.221 0.000 1.463 632 I CB -0.085 38.004 38.000 0.149 0.000 1.092 632 I HN 0.132 nan 8.210 nan 0.000 0.452 633 L N 0.373 121.592 121.223 -0.007 0.000 2.585 633 L HA 0.107 4.447 4.340 0.000 0.000 0.226 633 L C 0.746 177.547 176.870 -0.115 0.000 1.113 633 L CA 0.110 54.892 54.840 -0.097 0.000 0.876 633 L CB -0.160 41.738 42.059 -0.267 0.000 1.072 633 L HN 0.169 nan 8.230 nan 0.000 0.468 634 K N 0.580 120.942 120.400 -0.063 0.000 3.016 634 K HA -0.217 4.104 4.320 0.000 0.000 0.262 634 K C 0.135 176.675 176.600 -0.100 0.000 1.043 634 K CA 0.569 56.828 56.287 -0.048 0.000 0.761 634 K CB -1.196 31.262 32.500 -0.071 0.000 1.230 634 K HN 0.267 nan 8.250 nan 0.000 0.485 635 R N 0.261 120.636 120.500 -0.207 0.000 2.553 635 R HA 0.336 4.676 4.340 0.000 0.000 0.263 635 R C -2.345 173.915 176.300 -0.067 0.000 1.066 635 R CA -1.848 54.177 56.100 -0.125 0.000 1.135 635 R CB 0.394 30.606 30.300 -0.146 0.000 1.148 635 R HN -0.115 nan 8.270 nan 0.000 0.558 636 P HA 0.106 nan 4.420 nan 0.000 0.274 636 P C -1.318 175.880 177.300 -0.172 0.000 1.231 636 P CA -0.195 62.825 63.100 -0.135 0.000 0.790 636 P CB 0.756 32.404 31.700 -0.087 0.000 0.951 637 Q N 1.105 120.624 119.800 -0.469 0.000 2.372 637 Q HA 0.584 4.924 4.340 0.000 0.000 0.273 637 Q C -1.253 174.215 176.000 -0.887 0.000 1.078 637 Q CA -0.474 55.015 55.803 -0.523 0.000 0.806 637 Q CB 1.955 30.414 28.738 -0.465 0.000 1.332 637 Q HN 0.350 nan 8.270 nan 0.000 0.435 638 F N 1.056 120.660 119.950 -0.576 0.000 2.540 638 F HA 0.511 5.038 4.527 0.000 0.000 0.317 638 F C -0.637 174.808 175.800 -0.592 0.000 1.104 638 F CA -0.772 56.998 58.000 -0.382 0.000 0.913 638 F CB 1.272 40.165 39.000 -0.177 0.000 1.170 638 F HN 0.413 nan 8.300 nan 0.000 0.450 639 F N 3.392 123.438 119.950 0.160 0.000 2.310 639 F HA 0.249 4.776 4.527 0.000 0.000 0.365 639 F C -0.129 175.816 175.800 0.241 0.000 1.080 639 F CA -0.722 57.350 58.000 0.120 0.000 1.187 639 F CB 0.542 39.536 39.000 -0.010 0.000 1.465 639 F HN 0.403 nan 8.300 nan 0.000 0.496 640 F N 3.186 123.232 119.950 0.161 0.000 2.662 640 F HA 0.396 4.923 4.527 0.000 0.000 0.343 640 F C 0.693 176.596 175.800 0.171 0.000 1.302 640 F CA -0.511 57.587 58.000 0.163 0.000 1.142 640 F CB 0.141 39.159 39.000 0.030 0.000 1.524 640 F HN 0.475 nan 8.300 nan 0.000 0.668 641 A N 5.740 128.584 122.820 0.041 0.000 3.163 641 A HA 0.095 4.415 4.320 0.000 0.000 0.283 641 A C 1.031 178.458 177.584 -0.262 0.000 1.412 641 A CA -0.541 51.361 52.037 -0.226 0.000 1.053 641 A CB -1.201 17.831 19.000 0.053 0.000 1.082 641 A HN 0.949 nan 8.150 nan 0.000 0.639 642 Y N 0.328 120.368 120.300 -0.433 0.000 2.132 642 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 642 Y C 1.247 177.100 175.900 -0.079 0.000 1.193 642 Y CA 1.411 59.369 58.100 -0.237 0.000 1.157 642 Y CB -0.779 37.442 38.460 -0.400 0.000 0.966 642 Y HN 0.502 nan 8.280 nan 0.000 0.511 643 D N 0.505 120.464 120.400 -0.735 0.000 2.352 643 D HA -0.036 4.604 4.640 0.000 0.000 0.236 643 D C 1.556 177.754 176.300 -0.171 0.000 1.148 643 D CA 0.014 53.794 54.000 -0.367 0.000 0.844 643 D CB -0.984 39.533 40.800 -0.472 0.000 0.933 643 D HN 0.637 nan 8.370 nan 0.000 0.507 644 I N 0.287 120.800 120.570 -0.095 0.000 2.700 644 I HA -0.252 3.918 4.170 0.000 0.000 0.261 644 I C 1.147 177.264 176.117 0.001 0.000 1.219 644 I CA 0.921 62.205 61.300 -0.027 0.000 1.463 644 I CB 0.160 38.202 38.000 0.070 0.000 1.092 644 I HN -0.118 nan 8.210 nan 0.000 0.452 645 D N 1.378 121.786 120.400 0.012 0.000 2.108 645 D HA -0.240 4.400 4.640 0.000 0.000 0.190 645 D C 1.998 178.306 176.300 0.014 0.000 0.995 645 D CA 1.553 55.564 54.000 0.018 0.000 0.834 645 D CB -0.228 40.588 40.800 0.027 0.000 0.967 645 D HN 0.415 nan 8.370 nan 0.000 0.446 646 K N -0.141 120.277 120.400 0.029 0.000 2.211 646 K HA -0.167 4.153 4.320 0.000 0.000 0.204 646 K C 0.847 177.457 176.600 0.016 0.000 1.047 646 K CA 0.557 56.861 56.287 0.028 0.000 0.935 646 K CB -0.216 32.315 32.500 0.053 0.000 0.728 646 K HN 0.226 nan 8.250 nan 0.000 0.452 647 Y N 2.079 122.259 120.300 -0.200 0.000 2.851 647 Y HA -0.030 4.520 4.550 0.000 0.000 0.369 647 Y C -0.145 175.582 175.900 -0.288 0.000 1.226 647 Y CA -0.145 57.774 58.100 -0.301 0.000 1.949 647 Y CB -0.771 37.402 38.460 -0.480 0.000 2.059 647 Y HN 0.179 nan 8.280 nan 0.000 0.420 648 D N -1.120 119.191 120.400 -0.147 0.000 2.704 648 D HA -0.274 4.366 4.640 0.000 0.000 0.186 648 D C 1.122 177.361 176.300 -0.101 0.000 0.957 648 D CA 1.141 55.048 54.000 -0.155 0.000 1.011 648 D CB -0.561 40.105 40.800 -0.222 0.000 1.064 648 D HN 0.546 nan 8.370 nan 0.000 0.453 649 K N -1.685 118.673 120.400 -0.069 0.000 9.746 649 K HA -0.227 4.093 4.320 0.000 0.000 0.453 649 K C 0.821 177.396 176.600 -0.042 0.000 0.567 649 K CA 2.173 58.436 56.287 -0.041 0.000 1.620 649 K CB -1.722 30.758 32.500 -0.034 0.000 0.787 649 K HN 0.269 nan 8.250 nan 0.000 1.126 650 G N 2.026 110.798 108.800 -0.046 0.000 2.468 650 G HA2 0.555 4.515 3.960 0.000 0.000 0.320 650 G HA3 0.555 4.515 3.960 0.000 0.000 0.320 650 G C -0.396 174.459 174.900 -0.076 0.000 1.137 650 G CA -0.413 44.662 45.100 -0.041 0.000 0.984 650 G HN 0.391 nan 8.290 nan 0.000 0.462 651 L N 0.919 122.075 121.223 -0.111 0.000 2.334 651 L HA 0.862 5.202 4.340 0.000 0.000 0.270 651 L C 0.445 177.218 176.870 -0.161 0.000 1.018 651 L CA -1.320 53.404 54.840 -0.194 0.000 0.811 651 L CB 1.883 43.720 42.059 -0.369 0.000 1.271 651 L HN 0.432 nan 8.230 nan 0.000 0.443 652 R N 1.332 121.722 120.500 -0.184 0.000 2.549 652 R HA 0.218 4.559 4.340 0.000 0.000 0.361 652 R C 1.343 177.550 176.300 -0.156 0.000 0.969 652 R CA 0.346 56.375 56.100 -0.118 0.000 1.158 652 R CB 0.961 31.212 30.300 -0.082 0.000 1.456 652 R HN 0.963 nan 8.270 nan 0.000 0.540 653 G N 0.775 109.409 108.800 -0.276 0.000 2.625 653 G HA2 -0.096 3.864 3.960 0.000 0.000 0.214 653 G HA3 -0.096 3.864 3.960 0.000 0.000 0.214 653 G C 0.098 175.011 174.900 0.022 0.000 1.132 653 G CA 0.678 45.638 45.100 -0.235 0.000 0.782 653 G HN -0.007 nan 8.290 nan 0.000 0.538 654 F N -2.029 117.866 119.950 -0.092 0.000 2.523 654 F HA 0.572 5.099 4.527 0.000 0.000 0.329 654 F C 0.819 176.616 175.800 -0.004 0.000 1.061 654 F CA -2.515 55.476 58.000 -0.015 0.000 0.967 654 F CB 1.067 40.142 39.000 0.124 0.000 1.218 654 F HN -0.107 nan 8.300 nan 0.000 0.480 655 Y N 0.414 120.951 120.300 0.394 0.000 2.184 655 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 655 Y C 1.064 177.191 175.900 0.379 0.000 1.129 655 Y CA 1.032 59.319 58.100 0.310 0.000 1.144 655 Y CB -0.303 38.318 38.460 0.269 0.000 0.995 655 Y HN 0.424 nan 8.280 nan 0.000 0.513 656 M N -1.100 118.866 119.600 0.611 0.000 2.371 656 M HA 0.297 4.777 4.480 0.000 0.000 0.301 656 M C -0.221 176.302 176.300 0.371 0.000 1.173 656 M CA -0.846 54.722 55.300 0.447 0.000 1.020 656 M CB 0.241 33.074 32.600 0.387 0.000 1.490 656 M HN -0.176 nan 8.290 nan 0.000 0.485 657 N N 0.520 119.383 118.700 0.272 0.000 2.421 657 N HA 0.034 4.774 4.740 0.000 0.000 0.260 657 N C -0.269 175.383 175.510 0.237 0.000 1.173 657 N CA 0.030 53.214 53.050 0.222 0.000 0.960 657 N CB -0.274 38.298 38.487 0.142 0.000 1.273 657 N HN 0.769 nan 8.380 nan 0.000 0.497 658 Y N 3.265 123.683 120.300 0.197 0.000 2.483 658 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 658 Y C 1.549 177.484 175.900 0.058 0.000 1.143 658 Y CA 1.299 59.506 58.100 0.178 0.000 1.289 658 Y CB 0.244 38.935 38.460 0.384 0.000 0.983 658 Y HN 0.565 nan 8.280 nan 0.000 0.556 659 M N -0.911 118.757 119.600 0.114 0.000 2.510 659 M HA 0.073 4.553 4.480 0.000 0.000 0.256 659 M C 1.661 177.943 176.300 -0.030 0.000 1.132 659 M CA 0.972 56.294 55.300 0.035 0.000 1.105 659 M CB 0.294 32.946 32.600 0.087 0.000 1.375 659 M HN 0.240 nan 8.290 nan 0.000 0.477 660 E N -0.029 120.164 120.200 -0.011 0.000 2.290 660 E HA 0.011 4.361 4.350 0.000 0.000 0.195 660 E C -0.205 176.392 176.600 -0.005 0.000 0.938 660 E CA 0.825 57.227 56.400 0.003 0.000 1.018 660 E CB 0.328 30.051 29.700 0.038 0.000 1.042 660 E HN 0.369 nan 8.360 nan 0.000 0.483 661 D N 1.807 122.223 120.400 0.026 0.000 3.058 661 D HA 0.170 4.810 4.640 0.000 0.000 0.272 661 D C 0.293 176.664 176.300 0.120 0.000 1.350 661 D CA -0.265 53.785 54.000 0.083 0.000 0.863 661 D CB -0.301 40.573 40.800 0.124 0.000 1.064 661 D HN 0.269 nan 8.370 nan 0.000 0.488 662 L N -3.952 117.220 121.223 -0.086 0.000 2.335 662 L HA 0.739 5.079 4.340 0.000 0.000 0.268 662 L C -2.000 174.707 176.870 -0.272 0.000 1.016 662 L CA -2.426 52.262 54.840 -0.253 0.000 0.805 662 L CB 1.282 42.865 42.059 -0.793 0.000 1.311 662 L HN -0.375 nan 8.230 nan 0.000 0.456 663 P HA 0.231 nan 4.420 nan 0.000 0.255 663 P C 0.067 177.209 177.300 -0.262 0.000 1.301 663 P CA 0.177 63.081 63.100 -0.326 0.000 0.817 663 P CB 0.323 31.659 31.700 -0.606 0.000 1.259 664 G N -0.477 108.168 108.800 -0.258 0.000 2.619 664 G HA2 0.487 4.447 3.960 0.000 0.000 0.305 664 G HA3 0.487 4.447 3.960 0.000 0.000 0.305 664 G C -3.395 171.260 174.900 -0.407 0.000 1.330 664 G CA -1.106 43.654 45.100 -0.567 0.000 0.789 664 G HN -0.340 nan 8.290 nan 0.000 0.487 665 P HA 0.457 nan 4.420 nan 0.000 0.279 665 P C -0.386 176.895 177.300 -0.033 0.000 1.239 665 P CA -0.311 62.686 63.100 -0.172 0.000 0.789 665 P CB 1.053 32.717 31.700 -0.060 0.000 0.933 666 I N 3.322 123.824 120.570 -0.112 0.000 2.304 666 I HA 0.243 4.413 4.170 0.000 0.000 0.291 666 I C -0.270 175.793 176.117 -0.091 0.000 1.018 666 I CA -0.572 60.736 61.300 0.013 0.000 1.260 666 I CB 0.130 38.140 38.000 0.017 0.000 1.390 666 I HN 0.288 nan 8.210 nan 0.000 0.475 667 Y N 3.648 124.094 120.300 0.244 0.000 2.341 667 Y HA 0.198 4.748 4.550 0.000 0.000 0.337 667 Y C 1.523 177.623 175.900 0.334 0.000 1.014 667 Y CA -0.568 57.681 58.100 0.248 0.000 1.111 667 Y CB 1.895 40.470 38.460 0.193 0.000 1.194 667 Y HN 0.602 nan 8.280 nan 0.000 0.462 668 T N -2.298 112.501 114.554 0.409 0.000 3.037 668 T HA 0.056 4.406 4.350 0.000 0.000 0.251 668 T C 0.237 175.212 174.700 0.458 0.000 1.079 668 T CA 0.030 62.345 62.100 0.358 0.000 1.067 668 T CB 0.252 69.255 68.868 0.226 0.000 0.948 668 T HN 0.571 nan 8.240 nan 0.000 0.496 669 E N 2.115 122.578 120.200 0.439 0.000 2.277 669 E HA 0.331 4.681 4.350 0.000 0.000 0.266 669 E C -2.980 173.626 176.600 0.011 0.000 0.901 669 E CA -2.390 54.204 56.400 0.323 0.000 0.782 669 E CB 2.489 32.359 29.700 0.283 0.000 1.228 669 E HN -0.039 nan 8.360 nan 0.000 0.424 670 P HA 0.230 nan 4.420 nan 0.000 0.249 670 P C -0.308 176.375 177.300 -1.028 0.000 1.583 670 P CA 0.086 62.535 63.100 -1.084 0.000 0.988 670 P CB -0.370 30.519 31.700 -1.352 0.000 1.530 671 Y N -1.123 119.021 120.300 -0.261 0.000 2.581 671 Y HA 0.302 4.852 4.550 0.000 0.000 0.271 671 Y C 2.586 178.344 175.900 -0.236 0.000 1.100 671 Y CA 0.666 58.637 58.100 -0.215 0.000 1.281 671 Y CB -1.015 37.381 38.460 -0.106 0.000 1.237 671 Y HN -0.029 nan 8.280 nan 0.000 0.514 672 G N 0.622 109.360 108.800 -0.104 0.000 2.418 672 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 672 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 672 G C 1.709 176.151 174.900 -0.762 0.000 1.158 672 G CA 0.814 45.791 45.100 -0.206 0.000 0.771 672 G HN 0.331 nan 8.290 nan 0.000 0.545 673 L N 0.523 121.051 121.223 -1.159 0.000 2.012 673 L HA -0.120 4.220 4.340 0.000 0.000 0.210 673 L C 3.341 179.745 176.870 -0.776 0.000 1.073 673 L CA 1.599 55.738 54.840 -1.168 0.000 0.748 673 L CB -0.376 41.092 42.059 -0.984 0.000 0.891 673 L HN 0.329 nan 8.230 nan 0.000 0.431 674 A N -0.279 122.192 122.820 -0.582 0.000 1.865 674 A HA -0.232 4.088 4.320 0.000 0.000 0.217 674 A C 2.125 179.514 177.584 -0.325 0.000 1.191 674 A CA 1.761 53.545 52.037 -0.421 0.000 0.623 674 A CB -0.420 18.419 19.000 -0.268 0.000 0.826 674 A HN 0.313 nan 8.150 nan 0.000 0.444 675 K N -0.439 119.819 120.400 -0.236 0.000 2.365 675 K HA -0.076 4.244 4.320 0.000 0.000 0.199 675 K C 1.671 178.198 176.600 -0.121 0.000 1.045 675 K CA 1.388 57.593 56.287 -0.135 0.000 0.962 675 K CB -0.075 32.386 32.500 -0.066 0.000 0.759 675 K HN 0.738 nan 8.250 nan 0.000 0.469 676 E N 0.243 120.327 120.200 -0.194 0.000 2.166 676 E HA -0.021 4.329 4.350 0.000 0.000 0.192 676 E C 1.509 178.027 176.600 -0.137 0.000 0.967 676 E CA 0.164 56.515 56.400 -0.082 0.000 0.840 676 E CB 0.073 29.758 29.700 -0.024 0.000 0.795 676 E HN -0.064 nan 8.360 nan 0.000 0.470 677 L N 0.935 121.920 121.223 -0.396 0.000 2.362 677 L HA -0.025 4.315 4.340 0.000 0.000 0.219 677 L C 1.819 178.500 176.870 -0.316 0.000 1.134 677 L CA 1.303 55.843 54.840 -0.500 0.000 0.807 677 L CB -0.410 41.199 42.059 -0.749 0.000 0.927 677 L HN 0.009 nan 8.230 nan 0.000 0.447 678 K N -0.080 120.218 120.400 -0.170 0.000 1.991 678 K HA -0.139 4.181 4.320 0.000 0.000 0.212 678 K C 0.920 177.589 176.600 0.116 0.000 1.049 678 K CA 1.107 57.389 56.287 -0.008 0.000 0.932 678 K CB -0.148 32.344 32.500 -0.013 0.000 0.717 678 K HN 0.147 nan 8.250 nan 0.000 0.441 679 N N 0.743 119.495 118.700 0.087 0.000 2.589 679 N HA 0.082 4.822 4.740 0.000 0.000 0.232 679 N C 0.182 175.786 175.510 0.157 0.000 1.015 679 N CA 0.083 53.205 53.050 0.120 0.000 0.931 679 N CB 0.375 38.916 38.487 0.090 0.000 1.150 679 N HN 0.101 nan 8.380 nan 0.000 0.512 680 L N 1.455 122.798 121.223 0.199 0.000 2.217 680 L HA -0.055 4.285 4.340 0.000 0.000 0.211 680 L C 0.959 177.927 176.870 0.164 0.000 1.107 680 L CA 0.725 55.695 54.840 0.216 0.000 0.783 680 L CB 0.051 42.265 42.059 0.259 0.000 0.919 680 L HN 0.409 nan 8.230 nan 0.000 0.442 681 D N 0.039 120.513 120.400 0.124 0.000 2.117 681 D HA -0.213 4.427 4.640 0.000 0.000 0.197 681 D C 2.103 178.458 176.300 0.092 0.000 0.987 681 D CA 1.093 55.148 54.000 0.091 0.000 0.829 681 D CB 0.063 40.903 40.800 0.067 0.000 0.961 681 D HN 0.137 nan 8.370 nan 0.000 0.460 682 K N 0.480 120.942 120.400 0.103 0.000 2.025 682 K HA -0.103 4.217 4.320 0.000 0.000 0.207 682 K C 1.936 178.612 176.600 0.126 0.000 1.049 682 K CA 0.858 57.202 56.287 0.096 0.000 0.933 682 K CB 0.034 32.592 32.500 0.097 0.000 0.714 682 K HN -0.034 nan 8.250 nan 0.000 0.438 683 V N 1.354 121.385 119.914 0.195 0.000 2.233 683 V HA -0.296 3.824 4.120 0.000 0.000 0.247 683 V C 2.515 178.744 176.094 0.224 0.000 1.050 683 V CA 2.253 64.719 62.300 0.278 0.000 1.010 683 V CB -0.899 31.098 31.823 0.289 0.000 0.637 683 V HN 0.429 nan 8.190 nan 0.000 0.444 684 Q N 0.112 119.998 119.800 0.144 0.000 2.103 684 Q HA -0.310 4.030 4.340 0.000 0.000 0.213 684 Q C 2.290 178.337 176.000 0.079 0.000 1.008 684 Q CA 2.577 58.438 55.803 0.096 0.000 0.879 684 Q CB -0.425 28.357 28.738 0.074 0.000 0.946 684 Q HN 0.703 nan 8.270 nan 0.000 0.413 685 Q N -0.524 119.312 119.800 0.060 0.000 2.002 685 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 685 Q C 2.253 178.248 176.000 -0.008 0.000 0.988 685 Q CA 1.861 57.678 55.803 0.024 0.000 0.843 685 Q CB -0.240 28.508 28.738 0.017 0.000 0.908 685 Q HN 0.576 nan 8.270 nan 0.000 0.420 686 Q N -0.305 119.473 119.800 -0.037 0.000 2.045 686 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 686 Q C 1.162 176.971 176.000 -0.318 0.000 0.991 686 Q CA 1.851 57.522 55.803 -0.220 0.000 0.851 686 Q CB -0.030 28.504 28.738 -0.340 0.000 0.911 686 Q HN 0.447 nan 8.270 nan 0.000 0.418 687 Y N -0.656 119.631 120.300 -0.022 0.000 2.457 687 Y HA 0.050 4.600 4.550 0.000 0.000 0.263 687 Y C 1.911 177.798 175.900 -0.023 0.000 1.164 687 Y CA 0.168 58.248 58.100 -0.034 0.000 1.274 687 Y CB 0.079 38.495 38.460 -0.073 0.000 1.097 687 Y HN 0.203 nan 8.280 nan 0.000 0.523 688 Q N 1.405 121.258 119.800 0.088 0.000 2.224 688 Q HA -0.255 4.085 4.340 0.000 0.000 0.213 688 Q C 1.644 177.678 176.000 0.055 0.000 0.998 688 Q CA 2.181 58.017 55.803 0.055 0.000 0.895 688 Q CB -0.032 28.721 28.738 0.024 0.000 0.926 688 Q HN 0.406 nan 8.270 nan 0.000 0.417 689 E N 0.120 120.348 120.200 0.047 0.000 2.015 689 E HA -0.148 4.202 4.350 0.000 0.000 0.191 689 E C 1.962 178.612 176.600 0.084 0.000 0.991 689 E CA 1.195 57.624 56.400 0.047 0.000 0.802 689 E CB -0.266 29.448 29.700 0.022 0.000 0.759 689 E HN 0.426 nan 8.360 nan 0.000 0.447 690 K N 0.495 120.960 120.400 0.108 0.000 2.152 690 K HA -0.083 4.237 4.320 0.000 0.000 0.206 690 K C 2.260 178.955 176.600 0.160 0.000 1.048 690 K CA 0.755 57.124 56.287 0.137 0.000 0.933 690 K CB -0.168 32.433 32.500 0.169 0.000 0.721 690 K HN 0.110 nan 8.250 nan 0.000 0.447 691 I N 0.996 121.647 120.570 0.135 0.000 2.439 691 I HA -0.244 3.926 4.170 0.000 0.000 0.251 691 I C 1.525 177.768 176.117 0.210 0.000 1.139 691 I CA 1.074 62.452 61.300 0.130 0.000 1.438 691 I CB -0.032 38.007 38.000 0.066 0.000 1.085 691 I HN 0.142 nan 8.210 nan 0.000 0.427 692 D N 0.705 121.199 120.400 0.156 0.000 2.183 692 D HA -0.001 4.639 4.640 0.000 0.000 0.205 692 D C 2.182 178.600 176.300 0.196 0.000 0.962 692 D CA 1.103 55.193 54.000 0.151 0.000 0.849 692 D CB 0.056 40.895 40.800 0.064 0.000 0.978 692 D HN 0.255 nan 8.370 nan 0.000 0.488 693 A N -0.049 122.872 122.820 0.168 0.000 2.121 693 A HA -0.103 4.217 4.320 0.000 0.000 0.218 693 A C 1.864 179.556 177.584 0.181 0.000 1.154 693 A CA 0.536 52.654 52.037 0.134 0.000 0.679 693 A CB -0.655 18.406 19.000 0.101 0.000 0.795 693 A HN 0.210 nan 8.150 nan 0.000 0.458 694 F N -1.451 118.583 119.950 0.139 0.000 2.179 694 F HA -0.028 4.499 4.527 0.000 0.000 0.292 694 F C 2.050 178.007 175.800 0.261 0.000 1.089 694 F CA 1.538 59.678 58.000 0.234 0.000 1.295 694 F CB -0.414 38.715 39.000 0.215 0.000 1.041 694 F HN 0.342 nan 8.300 nan 0.000 0.487 695 Y N 1.232 121.691 120.300 0.265 0.000 2.145 695 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 695 Y C 2.146 178.054 175.900 0.013 0.000 1.145 695 Y CA 2.113 60.298 58.100 0.141 0.000 1.148 695 Y CB -0.579 37.959 38.460 0.130 0.000 0.981 695 Y HN 0.044 nan 8.280 nan 0.000 0.507 696 D N -0.144 120.393 120.400 0.228 0.000 2.149 696 D HA -0.191 4.449 4.640 0.000 0.000 0.198 696 D C 2.162 178.374 176.300 -0.147 0.000 0.990 696 D CA 1.403 55.449 54.000 0.077 0.000 0.839 696 D CB -0.302 40.538 40.800 0.067 0.000 0.948 696 D HN 0.384 nan 8.370 nan 0.000 0.460 697 R N -1.022 119.309 120.500 -0.280 0.000 2.066 697 R HA 0.006 4.346 4.340 0.000 0.000 0.224 697 R C 1.518 177.396 176.300 -0.703 0.000 1.122 697 R CA 0.763 56.517 56.100 -0.578 0.000 0.974 697 R CB 0.024 29.791 30.300 -0.887 0.000 0.871 697 R HN 0.137 nan 8.270 nan 0.000 0.435 698 F N -1.672 118.038 119.950 -0.400 0.000 2.694 698 F HA 0.150 4.677 4.527 0.000 0.000 0.292 698 F C 1.319 176.917 175.800 -0.337 0.000 1.121 698 F CA -0.208 57.550 58.000 -0.403 0.000 1.352 698 F CB 0.707 39.389 39.000 -0.529 0.000 1.107 698 F HN 0.037 nan 8.300 nan 0.000 0.597 699 C N -0.605 118.518 119.300 -0.294 0.000 3.255 699 C HA 0.186 4.646 4.460 0.000 0.000 0.282 699 C C 2.125 176.731 174.990 -0.640 0.000 1.441 699 C CA -0.053 58.714 59.018 -0.418 0.000 1.785 699 C CB -1.454 26.027 27.740 -0.432 0.000 2.583 699 C HN 0.393 nan 8.230 nan 0.000 0.615 700 S N 0.487 115.890 115.700 -0.496 0.000 2.607 700 S HA 0.000 4.470 4.470 0.000 0.000 0.224 700 S C 1.247 175.756 174.600 -0.153 0.000 0.969 700 S CA 0.728 58.749 58.200 -0.298 0.000 0.927 700 S CB -0.392 62.720 63.200 -0.147 0.000 0.772 700 S HN 0.431 nan 8.310 nan 0.000 0.533 701 V N 1.112 120.926 119.914 -0.167 0.000 2.492 701 V HA 0.067 4.187 4.120 0.000 0.000 0.241 701 V C 0.751 176.790 176.094 -0.091 0.000 1.041 701 V CA 0.490 62.718 62.300 -0.120 0.000 1.057 701 V CB -0.579 31.160 31.823 -0.140 0.000 0.711 701 V HN 0.396 nan 8.190 nan 0.000 0.468 702 D N 2.845 123.190 120.400 -0.092 0.000 2.383 702 D HA -0.046 4.594 4.640 0.000 0.000 0.275 702 D C 0.915 177.220 176.300 0.008 0.000 1.344 702 D CA 0.407 54.386 54.000 -0.035 0.000 0.984 702 D CB -0.100 40.697 40.800 -0.004 0.000 1.104 702 D HN 0.696 nan 8.370 nan 0.000 0.524 703 N N 1.547 120.253 118.700 0.011 0.000 2.205 703 N HA 0.055 4.795 4.740 0.000 0.000 0.201 703 N C 1.149 176.691 175.510 0.054 0.000 1.128 703 N CA -0.082 52.991 53.050 0.039 0.000 0.867 703 N CB 0.830 39.332 38.487 0.024 0.000 0.996 703 N HN 0.356 nan 8.380 nan 0.000 0.503 704 G N 1.669 110.502 108.800 0.054 0.000 2.160 704 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 704 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 704 G C 0.364 175.306 174.900 0.071 0.000 1.008 704 G CA 0.215 45.360 45.100 0.076 0.000 0.724 704 G HN 0.438 nan 8.290 nan 0.000 0.514 705 K N -0.533 119.895 120.400 0.046 0.000 2.478 705 K HA 0.538 4.858 4.320 0.000 0.000 0.205 705 K C 2.202 178.808 176.600 0.011 0.000 1.033 705 K CA 0.389 56.697 56.287 0.034 0.000 1.091 705 K CB 0.601 33.125 32.500 0.041 0.000 0.844 705 K HN 0.352 nan 8.250 nan 0.000 0.507 706 A N 1.034 123.864 122.820 0.017 0.000 1.855 706 A HA -0.127 4.193 4.320 0.000 0.000 0.215 706 A C 2.158 179.750 177.584 0.013 0.000 1.191 706 A CA 1.646 53.691 52.037 0.015 0.000 0.613 706 A CB -0.384 18.629 19.000 0.022 0.000 0.829 706 A HN 0.172 nan 8.150 nan 0.000 0.442 707 S N -0.514 115.199 115.700 0.021 0.000 2.380 707 S HA -0.294 4.176 4.470 0.000 0.000 0.229 707 S C 2.174 176.549 174.600 -0.374 0.000 1.043 707 S CA 1.804 60.002 58.200 -0.003 0.000 1.038 707 S CB -0.369 62.922 63.200 0.152 0.000 0.872 707 S HN 0.748 nan 8.310 nan 0.000 0.456 708 Q N -0.330 119.125 119.800 -0.576 0.000 2.020 708 Q HA -0.179 4.161 4.340 0.000 0.000 0.198 708 Q C 2.040 177.725 176.000 -0.525 0.000 0.974 708 Q CA 1.412 56.516 55.803 -1.165 0.000 0.829 708 Q CB -0.418 28.000 28.738 -0.534 0.000 0.894 708 Q HN 0.675 nan 8.270 nan 0.000 0.433 709 Y N 0.877 120.999 120.300 -0.296 0.000 2.151 709 Y HA -0.283 4.267 4.550 0.000 0.000 0.284 709 Y C 2.005 177.815 175.900 -0.150 0.000 1.166 709 Y CA 1.698 59.697 58.100 -0.168 0.000 1.163 709 Y CB -0.023 38.367 38.460 -0.116 0.000 0.974 709 Y HN 0.196 nan 8.280 nan 0.000 0.511 710 I N -0.159 120.442 120.570 0.052 0.000 2.202 710 I HA -0.186 3.984 4.170 0.000 0.000 0.242 710 I C 2.668 178.763 176.117 -0.037 0.000 1.091 710 I CA 1.621 62.933 61.300 0.020 0.000 1.368 710 I CB -1.965 36.080 38.000 0.074 0.000 1.058 710 I HN 0.383 nan 8.210 nan 0.000 0.410 711 G N 0.305 109.094 108.800 -0.019 0.000 2.443 711 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 711 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 711 G C 1.223 176.216 174.900 0.155 0.000 1.131 711 G CA 0.624 45.825 45.100 0.167 0.000 0.775 711 G HN 0.301 nan 8.290 nan 0.000 0.547 712 D N -0.412 120.010 120.400 0.036 0.000 2.234 712 D HA -0.008 4.632 4.640 0.000 0.000 0.205 712 D C 2.259 178.511 176.300 -0.080 0.000 0.962 712 D CA 0.052 54.086 54.000 0.056 0.000 0.855 712 D CB -0.027 40.767 40.800 -0.011 0.000 0.951 712 D HN 0.232 nan 8.370 nan 0.000 0.500 713 L N 0.455 121.545 121.223 -0.222 0.000 2.056 713 L HA -0.002 4.338 4.340 0.000 0.000 0.207 713 L C 1.836 178.603 176.870 -0.172 0.000 1.078 713 L CA 1.374 56.068 54.840 -0.243 0.000 0.749 713 L CB -0.392 41.461 42.059 -0.344 0.000 0.901 713 L HN 0.001 nan 8.230 nan 0.000 0.433 714 I N -0.929 119.529 120.570 -0.187 0.000 2.226 714 I HA -0.319 3.851 4.170 0.000 0.000 0.245 714 I C 2.518 178.433 176.117 -0.337 0.000 1.100 714 I CA 1.508 62.577 61.300 -0.385 0.000 1.374 714 I CB -0.402 37.392 38.000 -0.343 0.000 1.057 714 I HN 0.471 nan 8.210 nan 0.000 0.413 715 H N 1.500 120.387 119.070 -0.305 0.000 2.270 715 H HA -0.220 4.336 4.556 0.000 0.000 0.299 715 H C 2.304 177.534 175.328 -0.164 0.000 1.077 715 H CA 2.266 58.123 56.048 -0.319 0.000 1.294 715 H CB -0.140 29.221 29.762 -0.669 0.000 1.371 715 H HN 0.068 nan 8.280 nan 0.000 0.491 716 K N -0.039 120.223 120.400 -0.230 0.000 2.052 716 K HA -0.267 4.053 4.320 0.000 0.000 0.215 716 K C 1.801 178.293 176.600 -0.180 0.000 1.053 716 K CA 2.376 58.539 56.287 -0.206 0.000 0.934 716 K CB -0.378 32.072 32.500 -0.084 0.000 0.717 716 K HN 0.356 nan 8.250 nan 0.000 0.450 717 D N 0.357 120.684 120.400 -0.121 0.000 2.116 717 D HA -0.190 4.451 4.640 0.000 0.000 0.193 717 D C 1.824 178.107 176.300 -0.029 0.000 0.998 717 D CA 1.818 55.812 54.000 -0.011 0.000 0.836 717 D CB -0.135 40.769 40.800 0.173 0.000 0.951 717 D HN 0.580 nan 8.370 nan 0.000 0.449 718 I N -2.003 118.484 120.570 -0.140 0.000 3.251 718 I HA -0.005 4.165 4.170 0.000 0.000 0.277 718 I C 1.704 177.733 176.117 -0.147 0.000 1.268 718 I CA 0.685 61.894 61.300 -0.152 0.000 1.449 718 I CB 0.120 37.920 38.000 -0.333 0.000 1.083 718 I HN -0.179 nan 8.210 nan 0.000 0.464 719 K N 1.417 121.698 120.400 -0.199 0.000 1.973 719 K HA -0.138 4.182 4.320 0.000 0.000 0.212 719 K C 2.015 178.567 176.600 -0.081 0.000 1.047 719 K CA 1.954 58.153 56.287 -0.147 0.000 0.937 719 K CB -0.227 32.147 32.500 -0.211 0.000 0.721 719 K HN 0.414 nan 8.250 nan 0.000 0.440 720 E N 1.142 121.297 120.200 -0.074 0.000 2.233 720 E HA -0.272 4.078 4.350 0.000 0.000 0.199 720 E C 1.919 178.497 176.600 -0.037 0.000 1.004 720 E CA 1.338 57.712 56.400 -0.043 0.000 0.819 720 E CB -0.310 29.370 29.700 -0.033 0.000 0.738 720 E HN 0.467 nan 8.360 nan 0.000 0.478 721 Q N -0.122 119.652 119.800 -0.043 0.000 2.079 721 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 721 Q C 0.513 176.494 176.000 -0.031 0.000 0.974 721 Q CA 0.521 56.300 55.803 -0.039 0.000 0.840 721 Q CB 0.025 28.736 28.738 -0.045 0.000 0.898 721 Q HN 0.176 nan 8.270 nan 0.000 0.430 722 L N 2.154 123.360 121.223 -0.028 0.000 2.416 722 L HA 0.149 4.489 4.340 0.000 0.000 0.243 722 L C -0.382 176.482 176.870 -0.009 0.000 1.373 722 L CA 1.064 55.896 54.840 -0.013 0.000 1.227 722 L CB -1.085 40.974 42.059 -0.000 0.000 1.428 722 L HN 0.132 nan 8.230 nan 0.000 0.425 723 E N 0.000 120.193 120.200 -0.011 0.000 2.725 723 E HA 0.000 4.350 4.350 0.000 0.000 0.291 723 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 723 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 723 E HN 0.000 nan 8.360 nan 0.000 0.440