REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l7j_1_C DATA FIRST_RESID 313 DATA SEQUENCE AFKVNQFRKT LRHVKNIVLR RKNKERSLYD LTDKEDNVKP KTIVFESFGG DATA SEQUENCE KNYSDSPKYI YEYMQKYYPN YRYIWSFKNP DKNVVPGSAE KVKRNSAEYY DATA SEQUENCE QAYSEASHWV SNARTPLYLN KKENQTYIQT WNGTPLKRLA NDMKVVRMPG DATA SEQUENCE TTTPKYKRNF NRETSRWDYL ISPNRYSTEI FRSAFWMDEE RILEIGYPRN DATA SEQUENCE DVLVNRANDQ EYLDEIRTHL NLPSDKKVIM YAPTWRDDEF VSKGKYLFEL DATA SEQUENCE KIDLDNLYKE LGDDYVILLR MHYLISNALD LSGYENFAID VSNYNDVSEL DATA SEQUENCE FLISDCLITD YSSVMFDYGI LKRPQFFFAY DIDKYDKGLR GFYMNYMEDL DATA SEQUENCE PGPIYTEPYG LAKELKNLDK VQQQYQEKID AFYDRFCSVD NGKASQYIGD DATA SEQUENCE LIHKDIKEQL E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 313 A HA 0.000 nan 4.320 nan 0.000 0.244 313 A C 0.000 177.607 177.584 0.038 0.000 1.274 313 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 313 A CB 0.000 19.031 19.000 0.052 0.000 0.831 314 F N 1.718 121.649 119.950 -0.032 0.000 2.404 314 F HA 0.862 5.389 4.527 -0.001 0.000 0.354 314 F C -0.168 175.617 175.800 -0.024 0.000 1.122 314 F CA -1.198 56.790 58.000 -0.019 0.000 1.080 314 F CB 0.584 39.577 39.000 -0.012 0.000 1.131 314 F HN -0.102 nan 8.300 nan 0.000 0.471 315 K N 3.003 123.476 120.400 0.122 0.000 2.202 315 K HA 0.234 4.553 4.320 -0.001 0.000 0.264 315 K C 0.775 177.483 176.600 0.180 0.000 1.010 315 K CA -0.273 56.049 56.287 0.058 0.000 0.940 315 K CB 1.667 34.197 32.500 0.049 0.000 0.983 315 K HN 0.701 nan 8.250 nan 0.000 0.475 316 V N 2.388 122.365 119.914 0.105 0.000 2.295 316 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 316 V C 1.210 177.438 176.094 0.223 0.000 1.049 316 V CA 1.945 64.355 62.300 0.182 0.000 1.024 316 V CB -0.304 31.572 31.823 0.088 0.000 0.648 316 V HN 0.719 nan 8.190 nan 0.000 0.447 317 N N -0.091 118.687 118.700 0.130 0.000 2.166 317 N HA -0.194 4.546 4.740 -0.001 0.000 0.186 317 N C 1.786 177.356 175.510 0.099 0.000 1.019 317 N CA 1.714 54.822 53.050 0.097 0.000 0.856 317 N CB -0.416 38.100 38.487 0.049 0.000 0.993 317 N HN 0.640 nan 8.380 nan 0.000 0.426 318 Q N -0.293 119.579 119.800 0.121 0.000 2.167 318 Q HA -0.011 4.329 4.340 -0.001 0.000 0.202 318 Q C 1.745 177.827 176.000 0.137 0.000 0.970 318 Q CA 0.828 56.690 55.803 0.099 0.000 0.855 318 Q CB -0.335 28.461 28.738 0.096 0.000 0.911 318 Q HN 0.327 nan 8.270 nan 0.000 0.438 319 F N 0.759 120.754 119.950 0.075 0.000 2.134 319 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 319 F C 1.802 177.610 175.800 0.013 0.000 1.097 319 F CA 1.659 59.683 58.000 0.039 0.000 1.264 319 F CB -0.076 39.007 39.000 0.138 0.000 1.001 319 F HN 0.021 nan 8.300 nan 0.000 0.479 320 R N 0.422 120.905 120.500 -0.029 0.000 2.092 320 R HA -0.121 4.219 4.340 -0.001 0.000 0.231 320 R C 2.151 178.370 176.300 -0.135 0.000 1.119 320 R CA 1.648 57.669 56.100 -0.132 0.000 0.970 320 R CB -0.429 29.875 30.300 0.007 0.000 0.864 320 R HN 0.331 nan 8.270 nan 0.000 0.440 321 K N -0.012 120.344 120.400 -0.073 0.000 2.025 321 K HA -0.054 4.266 4.320 -0.001 0.000 0.207 321 K C 2.180 178.732 176.600 -0.080 0.000 1.049 321 K CA 1.630 57.880 56.287 -0.063 0.000 0.933 321 K CB -0.271 32.199 32.500 -0.050 0.000 0.714 321 K HN 0.035 nan 8.250 nan 0.000 0.438 322 T N 1.812 116.302 114.554 -0.108 0.000 2.720 322 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 322 T C 1.722 176.338 174.700 -0.140 0.000 1.037 322 T CA 1.092 63.131 62.100 -0.102 0.000 1.144 322 T CB -0.157 68.653 68.868 -0.096 0.000 0.864 322 T HN -0.011 nan 8.240 nan 0.000 0.444 323 L N 0.783 121.828 121.223 -0.297 0.000 2.093 323 L HA 0.086 4.425 4.340 -0.001 0.000 0.208 323 L C 2.482 179.260 176.870 -0.154 0.000 1.085 323 L CA 1.567 56.235 54.840 -0.286 0.000 0.755 323 L CB -0.683 41.098 42.059 -0.464 0.000 0.904 323 L HN 0.128 nan 8.230 nan 0.000 0.435 324 R N -1.870 118.561 120.500 -0.114 0.000 2.115 324 R HA -0.205 4.134 4.340 -0.001 0.000 0.230 324 R C 2.326 178.609 176.300 -0.028 0.000 1.111 324 R CA 1.209 57.270 56.100 -0.065 0.000 0.976 324 R CB -0.145 30.128 30.300 -0.045 0.000 0.870 324 R HN 0.428 nan 8.270 nan 0.000 0.445 325 H N -0.545 118.463 119.070 -0.103 0.000 2.428 325 H HA 0.002 4.558 4.556 -0.001 0.000 0.296 325 H C 1.737 177.018 175.328 -0.079 0.000 1.062 325 H CA 1.520 57.517 56.048 -0.086 0.000 1.350 325 H CB 0.115 29.829 29.762 -0.081 0.000 1.403 325 H HN -0.029 nan 8.280 nan 0.000 0.533 326 V N 0.902 120.773 119.914 -0.072 0.000 2.295 326 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 326 V C 2.552 178.562 176.094 -0.139 0.000 1.049 326 V CA 2.173 64.405 62.300 -0.113 0.000 1.024 326 V CB -0.508 31.268 31.823 -0.080 0.000 0.648 326 V HN 0.423 nan 8.190 nan 0.000 0.447 327 K N 0.219 120.548 120.400 -0.117 0.000 2.009 327 K HA -0.245 4.074 4.320 -0.001 0.000 0.210 327 K C 2.075 178.603 176.600 -0.120 0.000 1.049 327 K CA 2.030 58.256 56.287 -0.102 0.000 0.929 327 K CB -0.243 32.207 32.500 -0.083 0.000 0.714 327 K HN 0.447 nan 8.250 nan 0.000 0.440 328 N N 0.969 119.577 118.700 -0.153 0.000 2.120 328 N HA -0.156 4.584 4.740 -0.001 0.000 0.188 328 N C 1.846 177.236 175.510 -0.200 0.000 1.024 328 N CA 1.005 53.957 53.050 -0.165 0.000 0.852 328 N CB -0.314 38.069 38.487 -0.172 0.000 1.003 328 N HN 0.132 nan 8.380 nan 0.000 0.424 329 I N 0.615 121.004 120.570 -0.302 0.000 2.142 329 I HA -0.172 3.998 4.170 -0.001 0.000 0.240 329 I C 2.211 178.243 176.117 -0.141 0.000 1.078 329 I CA 0.732 61.880 61.300 -0.254 0.000 1.343 329 I CB -0.605 37.218 38.000 -0.295 0.000 1.046 329 I HN -0.112 nan 8.210 nan 0.000 0.405 330 V N 0.017 119.857 119.914 -0.122 0.000 2.427 330 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 330 V C 2.058 178.112 176.094 -0.067 0.000 1.051 330 V CA 1.338 63.590 62.300 -0.080 0.000 1.048 330 V CB -0.389 31.393 31.823 -0.069 0.000 0.666 330 V HN 0.330 nan 8.190 nan 0.000 0.456 331 L N -0.609 120.570 121.223 -0.073 0.000 2.611 331 L HA 0.226 4.565 4.340 -0.001 0.000 0.229 331 L C 0.929 177.766 176.870 -0.054 0.000 1.137 331 L CA 0.085 54.891 54.840 -0.057 0.000 0.901 331 L CB -0.214 41.812 42.059 -0.055 0.000 1.098 331 L HN 0.338 nan 8.230 nan 0.000 0.456 332 R N 0.098 120.561 120.500 -0.062 0.000 3.422 332 R HA -0.173 4.166 4.340 -0.001 0.000 0.267 332 R C -0.236 176.034 176.300 -0.049 0.000 1.074 332 R CA 0.164 56.233 56.100 -0.053 0.000 0.718 332 R CB -1.406 28.872 30.300 -0.037 0.000 1.157 332 R HN 0.136 nan 8.270 nan 0.000 0.440 333 R N 1.133 121.596 120.500 -0.062 0.000 2.438 333 R HA 0.100 4.439 4.340 -0.001 0.000 0.287 333 R C 1.267 177.537 176.300 -0.050 0.000 1.077 333 R CA -0.216 55.851 56.100 -0.055 0.000 1.034 333 R CB 0.584 30.845 30.300 -0.065 0.000 0.993 333 R HN 0.153 nan 8.270 nan 0.000 0.459 334 K N 1.932 122.309 120.400 -0.038 0.000 2.152 334 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 334 K C 0.608 177.191 176.600 -0.028 0.000 1.048 334 K CA 1.367 57.639 56.287 -0.027 0.000 0.933 334 K CB 0.127 32.614 32.500 -0.023 0.000 0.721 334 K HN 0.372 nan 8.250 nan 0.000 0.447 335 N N 1.277 119.947 118.700 -0.050 0.000 2.609 335 N HA -0.126 4.614 4.740 -0.001 0.000 0.190 335 N C 0.992 176.461 175.510 -0.069 0.000 1.157 335 N CA 0.658 53.665 53.050 -0.072 0.000 0.918 335 N CB 0.039 38.472 38.487 -0.090 0.000 0.978 335 N HN 0.370 nan 8.380 nan 0.000 0.448 336 K N 0.166 120.534 120.400 -0.053 0.000 2.147 336 K HA -0.078 4.242 4.320 -0.001 0.000 0.205 336 K C 0.836 177.454 176.600 0.031 0.000 1.049 336 K CA 0.991 57.253 56.287 -0.042 0.000 0.936 336 K CB 0.040 32.485 32.500 -0.092 0.000 0.722 336 K HN -0.013 nan 8.250 nan 0.000 0.446 337 E N 1.160 121.360 120.200 0.001 0.000 2.265 337 E HA -0.151 4.198 4.350 -0.001 0.000 0.196 337 E C 2.002 178.410 176.600 -0.320 0.000 0.996 337 E CA 0.924 57.319 56.400 -0.008 0.000 0.832 337 E CB -0.072 29.714 29.700 0.144 0.000 0.756 337 E HN 0.420 nan 8.360 nan 0.000 0.491 338 R N 0.708 120.981 120.500 -0.379 0.000 2.066 338 R HA -0.047 4.293 4.340 -0.001 0.000 0.224 338 R C 2.458 178.620 176.300 -0.231 0.000 1.122 338 R CA 1.471 57.206 56.100 -0.608 0.000 0.974 338 R CB -0.012 30.054 30.300 -0.391 0.000 0.871 338 R HN 0.127 nan 8.270 nan 0.000 0.435 339 S N 0.787 116.454 115.700 -0.055 0.000 2.383 339 S HA -0.156 4.314 4.470 -0.001 0.000 0.227 339 S C 1.885 176.440 174.600 -0.076 0.000 1.026 339 S CA 1.001 59.231 58.200 0.050 0.000 0.981 339 S CB -0.479 62.862 63.200 0.235 0.000 0.818 339 S HN 0.287 nan 8.310 nan 0.000 0.472 340 L N 1.124 122.283 121.223 -0.107 0.000 2.017 340 L HA -0.041 4.299 4.340 -0.001 0.000 0.208 340 L C 2.323 179.083 176.870 -0.182 0.000 1.073 340 L CA 1.785 56.423 54.840 -0.337 0.000 0.745 340 L CB -1.061 40.932 42.059 -0.109 0.000 0.894 340 L HN 0.401 nan 8.230 nan 0.000 0.432 341 Y N -0.265 119.881 120.300 -0.257 0.000 2.256 341 Y HA -0.275 4.275 4.550 -0.001 0.000 0.288 341 Y C 2.135 177.955 175.900 -0.134 0.000 1.155 341 Y CA 2.064 60.042 58.100 -0.204 0.000 1.203 341 Y CB -0.339 37.896 38.460 -0.375 0.000 0.980 341 Y HN 0.392 nan 8.280 nan 0.000 0.530 342 D N -0.115 120.138 120.400 -0.245 0.000 2.162 342 D HA -0.109 4.531 4.640 -0.001 0.000 0.203 342 D C 2.080 178.234 176.300 -0.243 0.000 0.967 342 D CA 1.062 54.903 54.000 -0.264 0.000 0.840 342 D CB -0.184 40.574 40.800 -0.071 0.000 0.972 342 D HN 0.467 nan 8.370 nan 0.000 0.482 343 L N -0.075 121.014 121.223 -0.222 0.000 2.109 343 L HA -0.078 4.262 4.340 -0.001 0.000 0.207 343 L C 2.310 179.072 176.870 -0.181 0.000 1.086 343 L CA 1.637 56.360 54.840 -0.194 0.000 0.760 343 L CB -0.300 41.611 42.059 -0.247 0.000 0.910 343 L HN 0.197 nan 8.230 nan 0.000 0.437 344 T N -5.316 109.116 114.554 -0.204 0.000 3.022 344 T HA -0.007 4.343 4.350 -0.001 0.000 0.250 344 T C 0.655 175.260 174.700 -0.158 0.000 1.060 344 T CA -0.371 61.640 62.100 -0.149 0.000 1.013 344 T CB -0.148 68.656 68.868 -0.107 0.000 0.982 344 T HN -0.034 nan 8.240 nan 0.000 0.508 345 D N 2.696 122.932 120.400 -0.273 0.000 2.368 345 D HA 0.166 4.806 4.640 -0.001 0.000 0.268 345 D C -0.231 175.980 176.300 -0.148 0.000 1.298 345 D CA 0.398 54.233 54.000 -0.275 0.000 0.938 345 D CB 0.382 40.853 40.800 -0.547 0.000 1.101 345 D HN 0.496 nan 8.370 nan 0.000 0.509 346 K N 2.640 122.991 120.400 -0.081 0.000 2.221 346 K HA 0.237 4.557 4.320 -0.001 0.000 0.243 346 K C 0.837 177.417 176.600 -0.033 0.000 0.968 346 K CA -0.839 55.416 56.287 -0.053 0.000 0.846 346 K CB 1.674 34.151 32.500 -0.038 0.000 1.141 346 K HN 0.212 nan 8.250 nan 0.000 0.434 347 E N 0.780 120.961 120.200 -0.032 0.000 2.333 347 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 347 E C 0.359 176.948 176.600 -0.018 0.000 1.007 347 E CA 1.018 57.402 56.400 -0.026 0.000 0.845 347 E CB 0.233 29.912 29.700 -0.034 0.000 0.766 347 E HN 0.454 nan 8.360 nan 0.000 0.507 348 D N -0.289 120.102 120.400 -0.016 0.000 2.347 348 D HA -0.039 4.601 4.640 -0.001 0.000 0.215 348 D C 1.010 177.310 176.300 -0.001 0.000 0.976 348 D CA 0.387 54.381 54.000 -0.010 0.000 0.884 348 D CB -0.167 40.627 40.800 -0.010 0.000 0.915 348 D HN 0.236 nan 8.370 nan 0.000 0.526 349 N N -0.363 118.340 118.700 0.004 0.000 2.443 349 N HA -0.065 4.674 4.740 -0.001 0.000 0.184 349 N C 0.070 175.596 175.510 0.027 0.000 1.037 349 N CA 0.053 53.115 53.050 0.020 0.000 0.896 349 N CB 0.530 39.036 38.487 0.032 0.000 0.959 349 N HN -0.040 nan 8.380 nan 0.000 0.442 350 V N 1.961 121.886 119.914 0.018 0.000 2.555 350 V HA 0.076 4.196 4.120 -0.001 0.000 0.286 350 V C 0.082 176.180 176.094 0.007 0.000 1.044 350 V CA 0.156 62.466 62.300 0.018 0.000 1.026 350 V CB 1.159 32.983 31.823 0.002 0.000 0.981 350 V HN 0.101 nan 8.190 nan 0.000 0.480 351 K N 6.152 126.556 120.400 0.007 0.000 2.367 351 K HA 0.348 4.667 4.320 -0.001 0.000 0.263 351 K C -2.010 174.578 176.600 -0.019 0.000 1.000 351 K CA -1.621 54.665 56.287 -0.002 0.000 0.891 351 K CB 1.806 34.308 32.500 0.004 0.000 1.117 351 K HN 0.302 nan 8.250 nan 0.000 0.443 352 P HA -0.253 nan 4.420 nan 0.000 0.218 352 P C 0.108 177.335 177.300 -0.123 0.000 1.146 352 P CA 1.386 64.456 63.100 -0.050 0.000 0.820 352 P CB 0.155 31.831 31.700 -0.041 0.000 0.778 353 K N -2.407 117.923 120.400 -0.117 0.000 2.410 353 K HA 0.208 4.528 4.320 -0.001 0.000 0.200 353 K C -0.103 176.371 176.600 -0.209 0.000 1.023 353 K CA 0.008 56.153 56.287 -0.238 0.000 1.149 353 K CB -0.253 32.248 32.500 0.002 0.000 0.859 353 K HN -0.120 nan 8.250 nan 0.000 0.514 354 T N 2.208 116.684 114.554 -0.130 0.000 2.799 354 T HA 0.467 4.817 4.350 -0.001 0.000 0.286 354 T C -0.329 174.306 174.700 -0.107 0.000 0.973 354 T CA -0.382 61.656 62.100 -0.103 0.000 1.035 354 T CB 0.906 69.745 68.868 -0.047 0.000 0.932 354 T HN 0.147 nan 8.240 nan 0.000 0.469 355 I N 3.346 123.852 120.570 -0.105 0.000 2.534 355 I HA 0.394 4.564 4.170 -0.001 0.000 0.288 355 I C -0.481 175.593 176.117 -0.072 0.000 1.077 355 I CA -1.282 59.973 61.300 -0.075 0.000 1.051 355 I CB 2.085 40.078 38.000 -0.012 0.000 1.234 355 I HN 0.331 nan 8.210 nan 0.000 0.425 356 V N 2.943 122.685 119.914 -0.287 0.000 2.435 356 V HA 0.571 4.690 4.120 -0.001 0.000 0.290 356 V C -0.663 175.041 176.094 -0.649 0.000 1.030 356 V CA -0.660 61.367 62.300 -0.455 0.000 0.881 356 V CB 1.150 32.446 31.823 -0.878 0.000 0.983 356 V HN 0.414 nan 8.190 nan 0.000 0.445 357 F N 2.022 121.523 119.950 -0.749 0.000 2.469 357 F HA 0.740 5.267 4.527 -0.001 0.000 0.332 357 F C 0.322 175.486 175.800 -1.060 0.000 1.103 357 F CA -0.345 57.003 58.000 -1.086 0.000 0.979 357 F CB 1.901 39.665 39.000 -2.059 0.000 1.137 357 F HN 0.668 nan 8.300 nan 0.000 0.463 358 E N 1.435 121.319 120.200 -0.526 0.000 2.331 358 E HA 0.523 4.872 4.350 -0.001 0.000 0.275 358 E C -1.588 174.927 176.600 -0.141 0.000 0.895 358 E CA -0.624 55.607 56.400 -0.282 0.000 0.753 358 E CB 2.019 31.647 29.700 -0.120 0.000 1.216 358 E HN 0.622 nan 8.360 nan 0.000 0.434 359 S N 2.550 118.277 115.700 0.046 0.000 2.568 359 S HA 0.474 4.943 4.470 -0.001 0.000 0.293 359 S C -0.333 174.294 174.600 0.044 0.000 1.089 359 S CA -0.548 57.632 58.200 -0.033 0.000 0.945 359 S CB 0.371 63.591 63.200 0.035 0.000 1.077 359 S HN 0.582 nan 8.310 nan 0.000 0.485 360 F N 1.362 121.336 119.950 0.040 0.000 2.805 360 F HA -0.102 4.425 4.527 -0.001 0.000 0.217 360 F C 1.699 177.512 175.800 0.022 0.000 1.035 360 F CA 1.274 59.281 58.000 0.012 0.000 0.835 360 F CB -1.876 37.130 39.000 0.009 0.000 0.687 360 F HN 1.421 nan 8.300 nan 0.000 0.844 361 G N -0.898 107.962 108.800 0.101 0.000 2.179 361 G HA2 0.128 4.087 3.960 -0.001 0.000 0.257 361 G HA3 0.128 4.087 3.960 -0.001 0.000 0.257 361 G C 1.286 176.224 174.900 0.063 0.000 1.010 361 G CA 0.938 46.075 45.100 0.061 0.000 0.736 361 G HN 2.243 nan 8.290 nan 0.000 0.513 362 G N -0.594 108.264 108.800 0.098 0.000 2.141 362 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.231 362 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.231 362 G C 0.999 176.037 174.900 0.230 0.000 0.984 362 G CA 1.246 46.419 45.100 0.121 0.000 0.660 362 G HN 1.867 nan 8.290 nan 0.000 0.525 363 K N -0.877 119.655 120.400 0.220 0.000 2.365 363 K HA 0.246 4.565 4.320 -0.001 0.000 0.197 363 K C 0.720 177.459 176.600 0.233 0.000 1.042 363 K CA 0.831 57.223 56.287 0.175 0.000 0.987 363 K CB 0.272 32.824 32.500 0.087 0.000 0.779 363 K HN 0.273 nan 8.250 nan 0.000 0.484 364 N N -0.508 118.409 118.700 0.362 0.000 2.525 364 N HA 0.198 4.937 4.740 -0.001 0.000 0.270 364 N C -2.214 173.618 175.510 0.537 0.000 1.321 364 N CA -0.880 52.383 53.050 0.355 0.000 0.797 364 N CB 1.375 40.053 38.487 0.318 0.000 1.529 364 N HN 0.135 nan 8.380 nan 0.000 0.491 365 Y N 1.390 121.810 120.300 0.201 0.000 2.478 365 Y HA 0.602 5.151 4.550 -0.001 0.000 0.329 365 Y C -0.522 175.369 175.900 -0.015 0.000 0.967 365 Y CA -0.226 57.854 58.100 -0.034 0.000 1.255 365 Y CB -0.006 38.271 38.460 -0.305 0.000 1.103 365 Y HN 0.579 nan 8.280 nan 0.000 0.497 366 S N 3.034 118.593 115.700 -0.235 0.000 2.643 366 S HA 0.539 5.008 4.470 -0.001 0.000 0.266 366 S C -0.898 173.759 174.600 0.096 0.000 1.130 366 S CA -0.462 57.712 58.200 -0.045 0.000 0.817 366 S CB 1.370 64.675 63.200 0.176 0.000 1.107 366 S HN 0.822 nan 8.310 nan 0.000 0.471 367 D N 0.083 120.611 120.400 0.213 0.000 4.136 367 D HA -0.181 4.458 4.640 -0.001 0.000 0.291 367 D C 1.155 177.612 176.300 0.262 0.000 2.238 367 D CA 1.532 55.661 54.000 0.216 0.000 1.141 367 D CB -1.134 39.707 40.800 0.068 0.000 1.027 367 D HN 0.724 nan 8.370 nan 0.000 1.223 368 S N -0.547 115.246 115.700 0.154 0.000 2.374 368 S HA -0.128 4.341 4.470 -0.001 0.000 0.227 368 S C -1.272 173.508 174.600 0.300 0.000 1.037 368 S CA 1.887 60.217 58.200 0.217 0.000 1.024 368 S CB -0.767 62.522 63.200 0.148 0.000 0.861 368 S HN 0.405 nan 8.310 nan 0.000 0.456 369 P HA -0.143 nan 4.420 nan 0.000 0.215 369 P C 1.525 179.146 177.300 0.534 0.000 1.157 369 P CA 1.133 64.482 63.100 0.414 0.000 0.868 369 P CB -0.067 31.799 31.700 0.276 0.000 0.788 370 K N -0.817 119.804 120.400 0.369 0.000 2.044 370 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 370 K C 1.900 178.559 176.600 0.098 0.000 1.049 370 K CA 1.821 58.088 56.287 -0.034 0.000 0.927 370 K CB -0.777 31.315 32.500 -0.681 0.000 0.713 370 K HN 0.105 nan 8.250 nan 0.000 0.443 371 Y N 0.818 121.220 120.300 0.169 0.000 2.263 371 Y HA -0.046 4.503 4.550 -0.001 0.000 0.292 371 Y C 2.184 178.236 175.900 0.252 0.000 1.130 371 Y CA 1.082 59.295 58.100 0.189 0.000 1.179 371 Y CB -0.048 38.508 38.460 0.159 0.000 0.998 371 Y HN 0.013 nan 8.280 nan 0.000 0.532 372 I N -1.182 119.657 120.570 0.448 0.000 2.286 372 I HA -0.347 3.822 4.170 -0.001 0.000 0.248 372 I C 2.199 178.599 176.117 0.472 0.000 1.115 372 I CA 1.593 63.159 61.300 0.445 0.000 1.392 372 I CB -0.347 37.946 38.000 0.489 0.000 1.065 372 I HN 0.255 nan 8.210 nan 0.000 0.418 373 Y N 1.568 122.004 120.300 0.227 0.000 2.286 373 Y HA -0.142 4.407 4.550 -0.001 0.000 0.293 373 Y C 2.319 178.208 175.900 -0.019 0.000 1.124 373 Y CA 1.348 59.388 58.100 -0.099 0.000 1.178 373 Y CB -0.131 38.043 38.460 -0.477 0.000 1.010 373 Y HN 0.130 nan 8.280 nan 0.000 0.536 374 E N -0.838 119.331 120.200 -0.050 0.000 2.106 374 E HA -0.239 4.110 4.350 -0.001 0.000 0.192 374 E C 1.739 178.311 176.600 -0.046 0.000 0.984 374 E CA 1.299 57.611 56.400 -0.146 0.000 0.806 374 E CB -0.409 29.266 29.700 -0.042 0.000 0.750 374 E HN 0.659 nan 8.360 nan 0.000 0.458 375 Y N 1.165 121.486 120.300 0.034 0.000 2.070 375 Y HA -0.191 4.358 4.550 -0.001 0.000 0.279 375 Y C 2.141 178.135 175.900 0.156 0.000 1.134 375 Y CA 1.652 59.839 58.100 0.145 0.000 1.113 375 Y CB -0.115 38.450 38.460 0.175 0.000 0.981 375 Y HN -0.096 nan 8.280 nan 0.000 0.487 376 M N 0.375 120.194 119.600 0.366 0.000 2.623 376 M HA -0.218 4.261 4.480 -0.001 0.000 0.258 376 M C 1.752 178.044 176.300 -0.013 0.000 1.067 376 M CA 1.048 56.580 55.300 0.386 0.000 1.068 376 M CB -0.228 32.708 32.600 0.561 0.000 1.409 376 M HN 0.474 nan 8.290 nan 0.000 0.504 377 Q N 0.391 119.986 119.800 -0.341 0.000 2.061 377 Q HA -0.073 4.267 4.340 -0.001 0.000 0.195 377 Q C 1.960 177.783 176.000 -0.294 0.000 0.967 377 Q CA 1.157 56.682 55.803 -0.463 0.000 0.829 377 Q CB -0.223 28.106 28.738 -0.682 0.000 0.900 377 Q HN 0.490 nan 8.270 nan 0.000 0.450 378 K N -0.271 119.936 120.400 -0.322 0.000 2.103 378 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 378 K C 1.372 177.595 176.600 -0.629 0.000 1.048 378 K CA 1.428 57.441 56.287 -0.457 0.000 0.930 378 K CB 0.008 32.197 32.500 -0.519 0.000 0.716 378 K HN 0.155 nan 8.250 nan 0.000 0.444 379 Y N -2.024 117.947 120.300 -0.548 0.000 2.481 379 Y HA 0.101 4.650 4.550 -0.001 0.000 0.258 379 Y C -0.077 175.304 175.900 -0.865 0.000 1.103 379 Y CA -0.221 57.407 58.100 -0.786 0.000 1.287 379 Y CB 0.789 38.554 38.460 -1.158 0.000 1.108 379 Y HN -0.045 nan 8.280 nan 0.000 0.529 380 Y N -0.885 119.397 120.300 -0.030 0.000 2.477 380 Y HA 0.354 4.904 4.550 -0.001 0.000 0.340 380 Y C -2.327 173.575 175.900 0.003 0.000 0.987 380 Y CA -3.114 54.958 58.100 -0.047 0.000 1.127 380 Y CB 0.404 38.928 38.460 0.108 0.000 1.139 380 Y HN -0.043 nan 8.280 nan 0.000 0.637 381 P HA -0.041 nan 4.420 nan 0.000 0.234 381 P C 0.646 178.033 177.300 0.145 0.000 1.167 381 P CA 1.206 64.361 63.100 0.091 0.000 0.763 381 P CB 0.397 32.088 31.700 -0.015 0.000 0.835 382 N N -1.837 116.871 118.700 0.014 0.000 2.353 382 N HA -0.017 4.723 4.740 -0.001 0.000 0.185 382 N C 0.450 175.974 175.510 0.023 0.000 1.098 382 N CA 0.250 53.282 53.050 -0.030 0.000 0.872 382 N CB -0.141 38.275 38.487 -0.119 0.000 0.970 382 N HN 0.331 nan 8.380 nan 0.000 0.467 383 Y N 1.083 121.440 120.300 0.096 0.000 2.300 383 Y HA 0.219 4.769 4.550 -0.001 0.000 0.328 383 Y C 1.114 176.840 175.900 -0.289 0.000 1.270 383 Y CA -1.123 56.868 58.100 -0.181 0.000 1.352 383 Y CB 1.064 39.273 38.460 -0.418 0.000 1.286 383 Y HN -0.296 nan 8.280 nan 0.000 0.536 384 R N 2.235 122.686 120.500 -0.082 0.000 2.248 384 R HA 0.190 4.530 4.340 -0.001 0.000 0.337 384 R C -1.977 174.242 176.300 -0.135 0.000 1.085 384 R CA -0.176 55.900 56.100 -0.039 0.000 0.934 384 R CB -0.117 30.187 30.300 0.008 0.000 1.034 384 R HN 0.509 nan 8.270 nan 0.000 0.465 385 Y N 5.414 125.882 120.300 0.281 0.000 2.335 385 Y HA 0.370 4.920 4.550 -0.001 0.000 0.339 385 Y C 0.186 176.244 175.900 0.263 0.000 0.987 385 Y CA -0.700 57.615 58.100 0.359 0.000 1.140 385 Y CB 1.192 39.983 38.460 0.551 0.000 1.173 385 Y HN 0.338 nan 8.280 nan 0.000 0.486 386 I N 2.781 123.533 120.570 0.303 0.000 2.436 386 I HA 0.267 4.436 4.170 -0.001 0.000 0.289 386 I C -1.075 175.085 176.117 0.071 0.000 1.010 386 I CA -0.852 60.544 61.300 0.161 0.000 1.098 386 I CB 1.416 39.417 38.000 0.002 0.000 1.266 386 I HN 0.520 nan 8.210 nan 0.000 0.434 387 W N 4.228 125.537 121.300 0.015 0.000 2.496 387 W HA 0.477 5.137 4.660 -0.001 0.000 0.327 387 W C 0.506 176.854 176.519 -0.285 0.000 1.086 387 W CA -0.252 57.007 57.345 -0.143 0.000 1.222 387 W CB 1.865 31.265 29.460 -0.099 0.000 1.304 387 W HN 0.388 nan 8.180 nan 0.000 0.547 388 S N 3.812 119.318 115.700 -0.325 0.000 2.454 388 S HA 0.790 5.259 4.470 -0.001 0.000 0.306 388 S C -1.246 173.076 174.600 -0.463 0.000 1.100 388 S CA -0.422 57.661 58.200 -0.194 0.000 1.087 388 S CB 0.194 63.437 63.200 0.072 0.000 1.019 388 S HN 0.247 nan 8.310 nan 0.000 0.480 389 F N 2.375 122.418 119.950 0.154 0.000 2.613 389 F HA 0.536 5.062 4.527 -0.001 0.000 0.314 389 F C 1.128 176.928 175.800 0.000 0.000 1.075 389 F CA -1.022 57.036 58.000 0.097 0.000 0.945 389 F CB 1.811 40.864 39.000 0.089 0.000 1.310 389 F HN 0.514 nan 8.300 nan 0.000 0.467 390 K N 0.238 120.748 120.400 0.183 0.000 2.025 390 K HA 0.028 4.348 4.320 -0.001 0.000 0.207 390 K C -0.164 176.466 176.600 0.050 0.000 1.049 390 K CA 1.152 57.469 56.287 0.050 0.000 0.933 390 K CB 0.020 32.537 32.500 0.029 0.000 0.714 390 K HN 0.412 nan 8.250 nan 0.000 0.438 391 N N 0.570 119.317 118.700 0.079 0.000 2.762 391 N HA 0.144 4.883 4.740 -0.001 0.000 0.252 391 N C -2.527 172.971 175.510 -0.020 0.000 1.269 391 N CA -1.034 52.026 53.050 0.017 0.000 0.799 391 N CB 1.686 40.158 38.487 -0.025 0.000 1.173 391 N HN -0.110 nan 8.380 nan 0.000 0.516 392 P HA -0.085 nan 4.420 nan 0.000 0.221 392 P C 0.662 177.849 177.300 -0.188 0.000 1.145 392 P CA 1.121 64.182 63.100 -0.065 0.000 0.795 392 P CB 0.486 32.248 31.700 0.104 0.000 0.775 393 D N -0.962 119.367 120.400 -0.117 0.000 2.347 393 D HA -0.028 4.612 4.640 -0.001 0.000 0.215 393 D C 1.210 177.419 176.300 -0.152 0.000 0.976 393 D CA 0.807 54.735 54.000 -0.120 0.000 0.884 393 D CB -0.101 40.655 40.800 -0.072 0.000 0.915 393 D HN 0.241 nan 8.370 nan 0.000 0.526 394 K N 0.349 120.645 120.400 -0.175 0.000 2.410 394 K HA 0.140 4.459 4.320 -0.001 0.000 0.200 394 K C -0.059 176.395 176.600 -0.244 0.000 1.023 394 K CA -0.089 56.096 56.287 -0.170 0.000 1.149 394 K CB 0.572 32.999 32.500 -0.121 0.000 0.859 394 K HN -0.002 nan 8.250 nan 0.000 0.514 395 N N 0.519 118.990 118.700 -0.382 0.000 2.225 395 N HA 0.239 4.978 4.740 -0.001 0.000 0.298 395 N C -1.270 173.936 175.510 -0.506 0.000 1.076 395 N CA -0.483 52.254 53.050 -0.522 0.000 0.792 395 N CB 2.774 40.648 38.487 -1.022 0.000 1.498 395 N HN -0.269 nan 8.380 nan 0.000 0.474 396 V N 1.825 121.468 119.914 -0.451 0.000 2.384 396 V HA 0.387 4.507 4.120 -0.001 0.000 0.287 396 V C -0.072 175.632 176.094 -0.649 0.000 1.020 396 V CA -0.734 61.312 62.300 -0.424 0.000 0.850 396 V CB 1.564 33.214 31.823 -0.289 0.000 0.987 396 V HN 0.340 nan 8.190 nan 0.000 0.436 397 V N 6.523 126.063 119.914 -0.624 0.000 2.357 397 V HA 0.409 4.529 4.120 -0.001 0.000 0.284 397 V C -2.249 173.571 176.094 -0.457 0.000 1.018 397 V CA -1.751 60.039 62.300 -0.850 0.000 0.841 397 V CB 1.400 32.774 31.823 -0.749 0.000 0.991 397 V HN 0.765 nan 8.190 nan 0.000 0.437 398 P HA 0.573 nan 4.420 nan 0.000 0.276 398 P C 0.479 177.773 177.300 -0.010 0.000 1.235 398 P CA 0.874 63.884 63.100 -0.150 0.000 0.772 398 P CB 0.907 32.543 31.700 -0.107 0.000 0.871 399 G N 1.869 110.662 108.800 -0.012 0.000 2.447 399 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.220 399 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.220 399 G C 0.749 175.703 174.900 0.091 0.000 1.261 399 G CA 0.012 45.131 45.100 0.031 0.000 1.000 399 G HN 0.577 nan 8.290 nan 0.000 0.515 400 S N -0.052 115.736 115.700 0.146 0.000 2.528 400 S HA 0.563 5.033 4.470 -0.001 0.000 0.219 400 S C 1.440 176.191 174.600 0.251 0.000 0.985 400 S CA 1.542 59.849 58.200 0.179 0.000 0.914 400 S CB -0.086 63.236 63.200 0.203 0.000 0.776 400 S HN 2.295 nan 8.310 nan 0.000 0.526 401 A N 2.322 125.346 122.820 0.339 0.000 2.520 401 A HA 0.363 4.682 4.320 -0.001 0.000 0.235 401 A C 0.375 178.095 177.584 0.227 0.000 1.065 401 A CA -0.357 51.899 52.037 0.364 0.000 0.764 401 A CB -0.042 19.190 19.000 0.386 0.000 1.002 401 A HN 0.721 nan 8.150 nan 0.000 0.502 402 E N 1.822 122.157 120.200 0.225 0.000 2.179 402 E HA 0.519 4.869 4.350 -0.001 0.000 0.275 402 E C -0.956 175.768 176.600 0.206 0.000 0.945 402 E CA -1.010 55.492 56.400 0.169 0.000 0.792 402 E CB 1.268 31.049 29.700 0.134 0.000 1.125 402 E HN 0.587 nan 8.360 nan 0.000 0.397 403 K N 1.413 121.935 120.400 0.204 0.000 2.098 403 K HA 0.538 4.857 4.320 -0.001 0.000 0.258 403 K C -0.197 176.537 176.600 0.223 0.000 0.973 403 K CA -1.033 55.433 56.287 0.298 0.000 0.898 403 K CB 1.698 34.421 32.500 0.373 0.000 1.057 403 K HN 0.478 nan 8.250 nan 0.000 0.447 404 V N -1.769 118.289 119.914 0.240 0.000 2.789 404 V HA 0.472 4.591 4.120 -0.001 0.000 0.311 404 V C -0.773 175.435 176.094 0.190 0.000 1.073 404 V CA -1.129 61.279 62.300 0.180 0.000 0.921 404 V CB 1.715 33.628 31.823 0.151 0.000 1.009 404 V HN 0.856 nan 8.190 nan 0.000 0.426 405 K N 3.301 123.771 120.400 0.117 0.000 2.201 405 K HA 0.479 4.799 4.320 -0.001 0.000 0.278 405 K C 0.269 176.792 176.600 -0.128 0.000 1.027 405 K CA -0.628 55.683 56.287 0.040 0.000 0.909 405 K CB 0.922 33.435 32.500 0.022 0.000 1.062 405 K HN 0.850 nan 8.250 nan 0.000 0.465 406 R N 3.131 123.444 120.500 -0.311 0.000 2.538 406 R HA -0.166 4.173 4.340 -0.001 0.000 0.273 406 R C 0.208 176.114 176.300 -0.657 0.000 0.967 406 R CA 1.043 56.623 56.100 -0.867 0.000 1.101 406 R CB -0.022 29.908 30.300 -0.618 0.000 0.908 406 R HN 0.922 nan 8.270 nan 0.000 0.411 407 N N -0.358 117.776 118.700 -0.944 0.000 2.863 407 N HA -0.208 4.532 4.740 -0.001 0.000 0.245 407 N C -0.361 175.141 175.510 -0.014 0.000 1.001 407 N CA 1.396 54.241 53.050 -0.342 0.000 0.901 407 N CB -0.711 37.678 38.487 -0.162 0.000 1.124 407 N HN 0.701 nan 8.380 nan 0.000 0.582 408 S N -0.773 114.903 115.700 -0.039 0.000 2.681 408 S HA 0.701 5.170 4.470 -0.001 0.000 0.270 408 S C 1.565 176.308 174.600 0.239 0.000 1.209 408 S CA -0.001 58.260 58.200 0.102 0.000 0.988 408 S CB 1.893 65.130 63.200 0.062 0.000 1.006 408 S HN 0.247 nan 8.310 nan 0.000 0.558 409 A N 0.666 123.617 122.820 0.218 0.000 1.940 409 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 409 A C 1.966 179.685 177.584 0.225 0.000 1.176 409 A CA 1.898 54.086 52.037 0.252 0.000 0.631 409 A CB -1.266 17.830 19.000 0.160 0.000 0.814 409 A HN 0.899 nan 8.150 nan 0.000 0.446 410 E N -1.475 118.818 120.200 0.156 0.000 2.106 410 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 410 E C 1.731 178.391 176.600 0.099 0.000 0.984 410 E CA 1.290 57.760 56.400 0.117 0.000 0.806 410 E CB -0.487 29.273 29.700 0.099 0.000 0.750 410 E HN 0.757 nan 8.360 nan 0.000 0.458 411 Y N -0.098 120.162 120.300 -0.067 0.000 2.128 411 Y HA -0.323 4.226 4.550 -0.001 0.000 0.284 411 Y C 1.605 177.393 175.900 -0.187 0.000 1.154 411 Y CA 1.724 59.710 58.100 -0.191 0.000 1.149 411 Y CB -0.380 37.830 38.460 -0.417 0.000 0.976 411 Y HN 0.099 nan 8.280 nan 0.000 0.505 412 Y N 0.000 120.285 120.300 -0.026 0.000 2.337 412 Y HA -0.143 4.407 4.550 -0.001 0.000 0.293 412 Y C 2.587 178.494 175.900 0.012 0.000 1.123 412 Y CA 1.408 59.388 58.100 -0.199 0.000 1.201 412 Y CB -0.673 37.683 38.460 -0.172 0.000 1.011 412 Y HN 0.191 nan 8.280 nan 0.000 0.545 413 Q N -0.153 119.762 119.800 0.192 0.000 2.050 413 Q HA -0.194 4.145 4.340 -0.001 0.000 0.202 413 Q C 2.595 178.629 176.000 0.057 0.000 0.980 413 Q CA 1.451 57.342 55.803 0.146 0.000 0.840 413 Q CB -0.363 28.439 28.738 0.107 0.000 0.898 413 Q HN 0.521 nan 8.270 nan 0.000 0.424 414 A N 0.055 122.847 122.820 -0.048 0.000 1.883 414 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 414 A C 1.716 179.119 177.584 -0.303 0.000 1.186 414 A CA 1.437 53.362 52.037 -0.187 0.000 0.624 414 A CB -0.850 17.983 19.000 -0.278 0.000 0.822 414 A HN 0.417 nan 8.150 nan 0.000 0.444 415 Y N -0.555 119.532 120.300 -0.356 0.000 2.337 415 Y HA -0.072 4.477 4.550 -0.001 0.000 0.293 415 Y C 3.113 179.069 175.900 0.093 0.000 1.123 415 Y CA 1.250 59.121 58.100 -0.381 0.000 1.201 415 Y CB -0.195 37.782 38.460 -0.805 0.000 1.011 415 Y HN 0.367 nan 8.280 nan 0.000 0.545 416 S N -0.005 115.886 115.700 0.319 0.000 2.368 416 S HA -0.196 4.274 4.470 -0.001 0.000 0.225 416 S C 1.822 176.539 174.600 0.196 0.000 1.030 416 S CA 1.720 60.123 58.200 0.337 0.000 0.999 416 S CB -0.140 63.255 63.200 0.324 0.000 0.844 416 S HN 0.543 nan 8.310 nan 0.000 0.459 417 E N 0.766 121.037 120.200 0.119 0.000 2.170 417 E HA 0.211 4.560 4.350 -0.001 0.000 0.191 417 E C 0.826 177.459 176.600 0.056 0.000 0.981 417 E CA 0.359 56.799 56.400 0.067 0.000 0.830 417 E CB -0.094 29.628 29.700 0.037 0.000 0.775 417 E HN 0.559 nan 8.360 nan 0.000 0.470 418 A N 1.517 124.373 122.820 0.061 0.000 2.546 418 A HA 0.017 4.337 4.320 -0.001 0.000 0.243 418 A C 1.377 179.021 177.584 0.101 0.000 1.063 418 A CA 0.500 52.577 52.037 0.066 0.000 0.757 418 A CB 0.290 19.313 19.000 0.039 0.000 0.991 418 A HN 0.236 nan 8.150 nan 0.000 0.503 419 S N 1.881 117.612 115.700 0.051 0.000 2.470 419 S HA 0.046 4.516 4.470 -0.001 0.000 0.225 419 S C 0.460 175.021 174.600 -0.065 0.000 1.006 419 S CA 0.959 59.170 58.200 0.019 0.000 0.934 419 S CB -0.248 63.007 63.200 0.091 0.000 0.778 419 S HN 0.807 nan 8.310 nan 0.000 0.517 420 H N -0.706 118.322 119.070 -0.070 0.000 2.759 420 H HA 0.556 5.111 4.556 -0.001 0.000 0.354 420 H C -1.464 173.918 175.328 0.091 0.000 1.074 420 H CA -0.710 55.300 56.048 -0.064 0.000 1.226 420 H CB 0.706 30.412 29.762 -0.094 0.000 1.648 420 H HN 0.238 nan 8.280 nan 0.000 0.529 421 W N 2.631 123.871 121.300 -0.099 0.000 2.551 421 W HA 0.616 5.275 4.660 -0.001 0.000 0.330 421 W C -0.793 175.634 176.519 -0.153 0.000 1.063 421 W CA -0.829 56.388 57.345 -0.214 0.000 1.222 421 W CB 1.081 30.391 29.460 -0.251 0.000 1.349 421 W HN 0.218 nan 8.180 nan 0.000 0.536 422 V N 2.563 122.397 119.914 -0.132 0.000 2.443 422 V HA 0.567 4.687 4.120 -0.001 0.000 0.293 422 V C -0.290 175.749 176.094 -0.092 0.000 1.021 422 V CA -0.675 61.530 62.300 -0.158 0.000 0.848 422 V CB 1.274 32.768 31.823 -0.548 0.000 0.998 422 V HN 0.535 nan 8.190 nan 0.000 0.424 423 S N 2.899 118.650 115.700 0.084 0.000 2.618 423 S HA 0.524 4.993 4.470 -0.001 0.000 0.277 423 S C 0.187 174.759 174.600 -0.047 0.000 1.138 423 S CA -0.451 57.765 58.200 0.026 0.000 0.844 423 S CB 1.824 65.093 63.200 0.116 0.000 1.127 423 S HN 0.886 nan 8.310 nan 0.000 0.474 424 N N 1.152 119.758 118.700 -0.157 0.000 2.177 424 N HA 0.403 5.143 4.740 -0.001 0.000 0.218 424 N C -0.210 175.106 175.510 -0.323 0.000 1.182 424 N CA 0.113 53.001 53.050 -0.271 0.000 0.882 424 N CB 0.697 38.907 38.487 -0.462 0.000 1.052 424 N HN 0.575 nan 8.380 nan 0.000 0.519 425 A N 0.231 122.963 122.820 -0.145 0.000 2.533 425 A HA 0.663 4.982 4.320 -0.001 0.000 0.293 425 A C -0.921 176.802 177.584 0.231 0.000 1.228 425 A CA -0.871 51.158 52.037 -0.013 0.000 0.689 425 A CB 1.003 19.963 19.000 -0.066 0.000 1.303 425 A HN 0.098 nan 8.150 nan 0.000 0.444 426 R N 0.756 121.443 120.500 0.311 0.000 2.489 426 R HA 0.395 4.734 4.340 -0.001 0.000 0.287 426 R C 0.023 176.424 176.300 0.167 0.000 1.053 426 R CA 0.701 56.989 56.100 0.313 0.000 1.036 426 R CB 0.347 30.716 30.300 0.114 0.000 0.966 426 R HN 0.793 nan 8.270 nan 0.000 0.432 427 T N 1.001 115.680 114.554 0.209 0.000 2.907 427 T HA 0.403 4.752 4.350 -0.001 0.000 0.284 427 T C -2.333 172.278 174.700 -0.148 0.000 1.004 427 T CA -2.420 59.650 62.100 -0.050 0.000 1.063 427 T CB 1.583 70.326 68.868 -0.209 0.000 0.992 427 T HN 0.235 nan 8.240 nan 0.000 0.483 428 P HA 0.133 nan 4.420 nan 0.000 0.266 428 P C 0.861 177.871 177.300 -0.482 0.000 1.195 428 P CA -0.234 62.524 63.100 -0.570 0.000 0.768 428 P CB 0.387 31.372 31.700 -1.192 0.000 0.838 429 L N 2.057 123.076 121.223 -0.341 0.000 2.362 429 L HA -0.182 4.158 4.340 -0.001 0.000 0.219 429 L C 1.957 178.790 176.870 -0.062 0.000 1.134 429 L CA 1.215 55.964 54.840 -0.151 0.000 0.807 429 L CB -0.722 41.283 42.059 -0.089 0.000 0.927 429 L HN 0.527 nan 8.230 nan 0.000 0.447 430 Y N -1.236 119.090 120.300 0.043 0.000 2.439 430 Y HA 0.081 4.630 4.550 -0.001 0.000 0.292 430 Y C 1.006 177.003 175.900 0.160 0.000 1.130 430 Y CA -0.487 57.666 58.100 0.089 0.000 1.254 430 Y CB -1.091 37.420 38.460 0.086 0.000 1.000 430 Y HN -0.073 nan 8.280 nan 0.000 0.554 431 L N 2.979 124.274 121.223 0.120 0.000 2.410 431 L HA 0.111 4.450 4.340 -0.001 0.000 0.273 431 L C -0.363 176.715 176.870 0.346 0.000 1.152 431 L CA -0.017 54.938 54.840 0.191 0.000 0.855 431 L CB 0.242 42.139 42.059 -0.271 0.000 1.129 431 L HN 0.247 nan 8.230 nan 0.000 0.463 432 N N 3.843 122.841 118.700 0.498 0.000 2.422 432 N HA 0.106 4.846 4.740 -0.001 0.000 0.264 432 N C -0.252 175.475 175.510 0.362 0.000 1.063 432 N CA -0.151 53.094 53.050 0.325 0.000 0.959 432 N CB 1.422 40.015 38.487 0.176 0.000 1.087 432 N HN 0.390 nan 8.380 nan 0.000 0.483 433 K N 3.079 123.571 120.400 0.152 0.000 2.219 433 K HA 0.112 4.431 4.320 -0.001 0.000 0.280 433 K C -0.066 176.448 176.600 -0.145 0.000 1.104 433 K CA -0.275 55.890 56.287 -0.203 0.000 0.925 433 K CB 0.397 32.698 32.500 -0.332 0.000 1.261 433 K HN 0.378 nan 8.250 nan 0.000 0.445 434 K N 1.735 122.065 120.400 -0.117 0.000 2.230 434 K HA -0.065 4.254 4.320 -0.001 0.000 0.253 434 K C 0.792 177.305 176.600 -0.145 0.000 1.008 434 K CA -0.086 56.143 56.287 -0.097 0.000 0.910 434 K CB 0.456 32.920 32.500 -0.061 0.000 0.994 434 K HN 0.367 nan 8.250 nan 0.000 0.495 435 E N 0.779 120.912 120.200 -0.112 0.000 2.516 435 E HA -0.126 4.224 4.350 -0.001 0.000 0.199 435 E C 0.885 177.407 176.600 -0.131 0.000 1.069 435 E CA 0.612 56.940 56.400 -0.119 0.000 0.876 435 E CB -0.113 29.533 29.700 -0.089 0.000 0.843 435 E HN 0.386 nan 8.360 nan 0.000 0.530 436 N N -0.334 118.287 118.700 -0.132 0.000 2.373 436 N HA 0.029 4.768 4.740 -0.001 0.000 0.181 436 N C -0.374 175.031 175.510 -0.175 0.000 1.082 436 N CA 0.304 53.280 53.050 -0.123 0.000 0.885 436 N CB 0.435 38.871 38.487 -0.084 0.000 0.977 436 N HN 0.138 nan 8.380 nan 0.000 0.462 437 Q N -1.145 118.502 119.800 -0.256 0.000 2.359 437 Q HA 0.487 4.826 4.340 -0.001 0.000 0.275 437 Q C -1.104 174.624 176.000 -0.453 0.000 1.082 437 Q CA -0.676 54.897 55.803 -0.383 0.000 0.849 437 Q CB 2.102 30.527 28.738 -0.522 0.000 1.377 437 Q HN -0.047 nan 8.270 nan 0.000 0.452 438 T N 1.561 115.780 114.554 -0.558 0.000 2.833 438 T HA 0.211 4.560 4.350 -0.001 0.000 0.297 438 T C -1.596 172.915 174.700 -0.314 0.000 1.015 438 T CA -0.458 61.356 62.100 -0.476 0.000 0.963 438 T CB 0.260 68.745 68.868 -0.638 0.000 0.955 438 T HN 0.336 nan 8.240 nan 0.000 0.449 439 Y N 5.182 125.260 120.300 -0.370 0.000 2.454 439 Y HA 0.539 5.089 4.550 -0.001 0.000 0.345 439 Y C -0.749 175.123 175.900 -0.047 0.000 0.970 439 Y CA -2.294 55.693 58.100 -0.188 0.000 1.204 439 Y CB -0.152 38.205 38.460 -0.171 0.000 1.122 439 Y HN 0.559 nan 8.280 nan 0.000 0.514 440 I N 6.211 126.931 120.570 0.249 0.000 2.315 440 I HA 0.175 4.344 4.170 -0.001 0.000 0.291 440 I C -0.419 175.652 176.117 -0.078 0.000 1.006 440 I CA -0.661 60.691 61.300 0.085 0.000 1.265 440 I CB 1.282 39.386 38.000 0.173 0.000 1.387 440 I HN 0.447 nan 8.210 nan 0.000 0.475 441 Q N 4.464 124.038 119.800 -0.376 0.000 2.368 441 Q HA 0.222 4.561 4.340 -0.001 0.000 0.263 441 Q C 0.647 176.445 176.000 -0.336 0.000 1.009 441 Q CA -0.507 54.918 55.803 -0.631 0.000 0.818 441 Q CB 1.469 29.208 28.738 -1.666 0.000 1.239 441 Q HN 0.776 nan 8.270 nan 0.000 0.464 442 T N 1.369 115.848 114.554 -0.124 0.000 3.014 442 T HA 0.004 4.354 4.350 -0.001 0.000 0.263 442 T C 0.721 175.559 174.700 0.230 0.000 1.078 442 T CA 0.157 62.304 62.100 0.078 0.000 1.135 442 T CB -0.380 68.557 68.868 0.114 0.000 0.895 442 T HN 0.680 nan 8.240 nan 0.000 0.480 443 W N 2.814 123.991 121.300 -0.205 0.000 2.821 443 W HA -0.331 4.329 4.660 -0.001 0.000 0.186 443 W C -0.540 175.931 176.519 -0.080 0.000 0.640 443 W CA 1.151 58.422 57.345 -0.125 0.000 0.530 443 W CB -0.894 28.513 29.460 -0.088 0.000 2.132 443 W HN 0.578 nan 8.180 nan 0.000 0.382 444 N N 1.364 119.710 118.700 -0.590 0.000 2.194 444 N HA 0.521 5.260 4.740 -0.001 0.000 0.231 444 N C -0.025 175.336 175.510 -0.248 0.000 1.247 444 N CA 0.523 53.283 53.050 -0.483 0.000 0.884 444 N CB 1.137 39.371 38.487 -0.422 0.000 1.146 444 N HN 0.950 nan 8.380 nan 0.000 0.516 445 G N -0.829 108.006 108.800 0.058 0.000 2.317 445 G HA2 0.058 4.017 3.960 -0.001 0.000 0.445 445 G HA3 0.058 4.017 3.960 -0.001 0.000 0.445 445 G C -1.012 174.261 174.900 0.622 0.000 1.486 445 G CA -0.996 44.306 45.100 0.336 0.000 0.991 445 G HN 0.023 nan 8.290 nan 0.000 0.660 446 T N 3.420 118.266 114.554 0.486 0.000 2.866 446 T HA 0.382 4.732 4.350 -0.001 0.000 0.293 446 T C -1.946 172.830 174.700 0.127 0.000 1.005 446 T CA 0.510 62.677 62.100 0.112 0.000 1.162 446 T CB 0.698 69.315 68.868 -0.420 0.000 0.968 446 T HN 0.452 nan 8.240 nan 0.000 0.530 447 P HA 0.410 nan 4.420 nan 0.000 0.282 447 P C 0.266 177.789 177.300 0.371 0.000 1.259 447 P CA -0.693 62.602 63.100 0.326 0.000 0.826 447 P CB 1.000 32.905 31.700 0.341 0.000 1.064 448 L N 0.119 121.561 121.223 0.364 0.000 2.746 448 L HA 0.390 4.730 4.340 -0.001 0.000 0.230 448 L C 0.052 176.891 176.870 -0.052 0.000 1.034 448 L CA 0.995 55.953 54.840 0.198 0.000 0.922 448 L CB -0.006 42.093 42.059 0.066 0.000 1.496 448 L HN 0.075 nan 8.230 nan 0.000 0.498 449 K N 1.661 122.079 120.400 0.031 0.000 2.174 449 K HA 0.357 4.676 4.320 -0.001 0.000 0.275 449 K C -0.491 176.127 176.600 0.031 0.000 1.015 449 K CA -0.480 55.837 56.287 0.051 0.000 0.933 449 K CB 0.757 33.346 32.500 0.148 0.000 1.025 449 K HN 0.081 nan 8.250 nan 0.000 0.463 450 R N 2.714 123.091 120.500 -0.206 0.000 2.522 450 R HA 0.082 4.422 4.340 -0.001 0.000 0.284 450 R C -0.319 176.005 176.300 0.041 0.000 1.032 450 R CA -0.273 55.626 56.100 -0.335 0.000 1.049 450 R CB -0.344 29.737 30.300 -0.365 0.000 0.956 450 R HN 0.292 nan 8.270 nan 0.000 0.422 451 L N 0.277 121.584 121.223 0.140 0.000 2.309 451 L HA 0.827 5.166 4.340 -0.001 0.000 0.261 451 L C 0.722 177.556 176.870 -0.061 0.000 1.021 451 L CA -0.952 53.970 54.840 0.136 0.000 0.823 451 L CB 0.664 42.891 42.059 0.278 0.000 1.366 451 L HN 0.794 nan 8.230 nan 0.000 0.423 452 A N 1.046 123.862 122.820 -0.008 0.000 5.295 452 A HA -0.401 3.918 4.320 -0.001 0.000 0.313 452 A C 1.626 179.126 177.584 -0.141 0.000 1.912 452 A CA 1.719 53.583 52.037 -0.288 0.000 0.714 452 A CB -2.152 16.306 19.000 -0.903 0.000 1.319 452 A HN 1.140 nan 8.150 nan 0.000 0.375 453 N N 0.299 118.683 118.700 -0.526 0.000 2.205 453 N HA -0.108 4.631 4.740 -0.001 0.000 0.186 453 N C 0.951 176.324 175.510 -0.229 0.000 1.015 453 N CA 2.174 54.927 53.050 -0.495 0.000 0.862 453 N CB -0.409 37.315 38.487 -1.273 0.000 0.986 453 N HN 0.546 nan 8.380 nan 0.000 0.429 454 D N -0.491 119.780 120.400 -0.215 0.000 2.349 454 D HA 0.029 4.668 4.640 -0.001 0.000 0.224 454 D C 0.224 176.491 176.300 -0.055 0.000 1.029 454 D CA 0.147 54.086 54.000 -0.102 0.000 0.879 454 D CB -0.010 40.786 40.800 -0.007 0.000 0.906 454 D HN 0.388 nan 8.370 nan 0.000 0.528 455 M N 0.330 119.915 119.600 -0.025 0.000 2.238 455 M HA 0.046 4.526 4.480 -0.001 0.000 0.347 455 M C 1.468 177.765 176.300 -0.006 0.000 1.173 455 M CA 0.043 55.337 55.300 -0.009 0.000 1.147 455 M CB 1.524 34.138 32.600 0.023 0.000 1.547 455 M HN -0.337 nan 8.290 nan 0.000 0.455 456 K N 2.119 122.506 120.400 -0.023 0.000 2.044 456 K HA 0.165 4.485 4.320 -0.001 0.000 0.204 456 K C -0.170 176.425 176.600 -0.009 0.000 1.045 456 K CA 0.760 57.036 56.287 -0.017 0.000 0.951 456 K CB 0.495 32.976 32.500 -0.033 0.000 0.738 456 K HN 0.516 nan 8.250 nan 0.000 0.443 457 V N 0.007 119.906 119.914 -0.025 0.000 2.925 457 V HA 0.505 4.625 4.120 -0.001 0.000 0.311 457 V C -1.766 174.297 176.094 -0.052 0.000 1.104 457 V CA -0.835 61.448 62.300 -0.027 0.000 0.954 457 V CB 2.395 34.200 31.823 -0.031 0.000 1.022 457 V HN -0.169 nan 8.190 nan 0.000 0.427 458 V N 6.617 126.493 119.914 -0.063 0.000 2.629 458 V HA 0.323 4.442 4.120 -0.001 0.000 0.263 458 V C 0.436 176.486 176.094 -0.072 0.000 0.959 458 V CA -0.544 61.689 62.300 -0.112 0.000 0.869 458 V CB 1.244 32.908 31.823 -0.265 0.000 1.060 458 V HN 0.927 nan 8.190 nan 0.000 0.474 459 R N 1.974 122.446 120.500 -0.047 0.000 4.054 459 R HA 0.266 4.606 4.340 -0.001 0.000 0.227 459 R C -0.013 176.278 176.300 -0.015 0.000 1.902 459 R CA -0.368 55.718 56.100 -0.023 0.000 1.590 459 R CB -0.087 30.201 30.300 -0.020 0.000 1.245 459 R HN 0.377 nan 8.270 nan 0.000 0.647 460 M N 2.944 122.530 119.600 -0.023 0.000 2.200 460 M HA 0.231 4.711 4.480 -0.001 0.000 0.355 460 M C -1.946 174.371 176.300 0.028 0.000 1.283 460 M CA -3.318 51.982 55.300 0.000 0.000 1.124 460 M CB 0.673 33.265 32.600 -0.013 0.000 1.625 460 M HN 0.169 nan 8.290 nan 0.000 0.463 461 P HA 0.113 nan 4.420 nan 0.000 0.265 461 P C 0.770 178.101 177.300 0.052 0.000 1.187 461 P CA 0.669 63.792 63.100 0.037 0.000 0.766 461 P CB 0.404 32.124 31.700 0.033 0.000 0.820 462 G N 0.664 109.492 108.800 0.048 0.000 2.212 462 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.266 462 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.266 462 G C 0.301 175.243 174.900 0.069 0.000 0.978 462 G CA 0.673 45.806 45.100 0.054 0.000 0.632 462 G HN 0.908 nan 8.290 nan 0.000 0.537 463 T N -0.278 114.324 114.554 0.080 0.000 2.923 463 T HA 0.626 4.976 4.350 -0.001 0.000 0.311 463 T C 0.070 174.831 174.700 0.101 0.000 1.183 463 T CA 0.753 62.917 62.100 0.106 0.000 1.020 463 T CB 1.576 70.543 68.868 0.164 0.000 1.165 463 T HN 1.049 nan 8.240 nan 0.000 0.482 464 T N 0.681 115.301 114.554 0.109 0.000 2.934 464 T HA 0.405 4.755 4.350 -0.001 0.000 0.283 464 T C 1.534 176.318 174.700 0.140 0.000 1.005 464 T CA -0.210 61.947 62.100 0.095 0.000 1.041 464 T CB 1.017 69.931 68.868 0.077 0.000 1.042 464 T HN 0.487 nan 8.240 nan 0.000 0.505 465 T N 2.886 117.504 114.554 0.107 0.000 2.597 465 T HA -0.053 4.296 4.350 -0.001 0.000 0.267 465 T C -0.851 173.972 174.700 0.204 0.000 1.053 465 T CA 2.001 64.184 62.100 0.139 0.000 1.165 465 T CB -1.421 67.497 68.868 0.083 0.000 0.863 465 T HN 0.604 nan 8.240 nan 0.000 0.427 466 P HA -0.016 nan 4.420 nan 0.000 0.217 466 P C 1.384 178.767 177.300 0.139 0.000 1.150 466 P CA 1.133 64.316 63.100 0.138 0.000 0.832 466 P CB 0.009 31.763 31.700 0.090 0.000 0.787 467 K N -1.003 119.478 120.400 0.135 0.000 2.025 467 K HA -0.197 4.123 4.320 -0.001 0.000 0.207 467 K C 2.246 178.939 176.600 0.154 0.000 1.049 467 K CA 1.118 57.473 56.287 0.113 0.000 0.933 467 K CB -1.008 31.550 32.500 0.097 0.000 0.714 467 K HN -0.019 nan 8.250 nan 0.000 0.438 468 Y N 1.620 121.983 120.300 0.105 0.000 2.114 468 Y HA -0.275 4.275 4.550 -0.001 0.000 0.282 468 Y C 1.560 177.596 175.900 0.226 0.000 1.165 468 Y CA 2.060 60.253 58.100 0.155 0.000 1.148 468 Y CB 0.071 38.635 38.460 0.174 0.000 0.972 468 Y HN 0.011 nan 8.280 nan 0.000 0.504 469 K N -0.019 120.601 120.400 0.367 0.000 2.057 469 K HA -0.212 4.107 4.320 -0.001 0.000 0.206 469 K C 2.291 178.923 176.600 0.054 0.000 1.050 469 K CA 1.498 57.988 56.287 0.339 0.000 0.935 469 K CB -0.341 32.424 32.500 0.443 0.000 0.715 469 K HN 0.328 nan 8.250 nan 0.000 0.439 470 R N 1.441 121.939 120.500 -0.003 0.000 2.103 470 R HA -0.160 4.179 4.340 -0.001 0.000 0.242 470 R C 1.846 178.046 176.300 -0.167 0.000 1.142 470 R CA 1.761 57.784 56.100 -0.129 0.000 0.960 470 R CB -0.107 30.152 30.300 -0.068 0.000 0.858 470 R HN 0.143 nan 8.270 nan 0.000 0.439 471 N N -0.147 118.487 118.700 -0.109 0.000 2.142 471 N HA -0.150 4.590 4.740 -0.001 0.000 0.186 471 N C 1.482 176.887 175.510 -0.175 0.000 1.023 471 N CA 1.034 53.998 53.050 -0.142 0.000 0.852 471 N CB -0.407 38.006 38.487 -0.124 0.000 0.998 471 N HN 0.151 nan 8.380 nan 0.000 0.424 472 F N 2.225 121.997 119.950 -0.298 0.000 2.126 472 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 472 F C 2.227 177.840 175.800 -0.312 0.000 1.096 472 F CA 1.047 58.907 58.000 -0.233 0.000 1.255 472 F CB -0.505 38.456 39.000 -0.065 0.000 0.997 472 F HN 0.057 nan 8.300 nan 0.000 0.479 473 N N 0.492 119.002 118.700 -0.316 0.000 2.142 473 N HA -0.152 4.588 4.740 -0.001 0.000 0.186 473 N C 1.982 177.210 175.510 -0.470 0.000 1.023 473 N CA 1.291 53.875 53.050 -0.778 0.000 0.852 473 N CB -0.229 37.365 38.487 -1.488 0.000 0.998 473 N HN 0.204 nan 8.380 nan 0.000 0.424 474 R N -0.005 120.287 120.500 -0.347 0.000 2.117 474 R HA -0.175 4.165 4.340 -0.001 0.000 0.243 474 R C 1.889 178.035 176.300 -0.257 0.000 1.143 474 R CA 1.697 57.644 56.100 -0.255 0.000 0.968 474 R CB -0.200 29.992 30.300 -0.181 0.000 0.863 474 R HN 0.352 nan 8.270 nan 0.000 0.444 475 E N 0.084 120.111 120.200 -0.289 0.000 2.112 475 E HA -0.115 4.234 4.350 -0.001 0.000 0.190 475 E C 1.786 177.953 176.600 -0.722 0.000 0.979 475 E CA 1.910 58.112 56.400 -0.331 0.000 0.814 475 E CB -0.121 29.412 29.700 -0.279 0.000 0.762 475 E HN 0.331 nan 8.360 nan 0.000 0.460 476 T N -1.683 112.331 114.554 -0.900 0.000 2.985 476 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 476 T C 2.002 176.287 174.700 -0.692 0.000 1.076 476 T CA 1.201 62.451 62.100 -1.417 0.000 1.135 476 T CB -0.771 67.514 68.868 -0.971 0.000 0.890 476 T HN 0.200 nan 8.240 nan 0.000 0.480 477 S N 2.271 117.718 115.700 -0.422 0.000 2.440 477 S HA -0.147 4.323 4.470 -0.001 0.000 0.238 477 S C 2.073 176.552 174.600 -0.202 0.000 1.010 477 S CA 0.574 58.623 58.200 -0.251 0.000 0.972 477 S CB -0.639 62.431 63.200 -0.217 0.000 0.774 477 S HN 0.676 nan 8.310 nan 0.000 0.501 478 R N -0.677 119.687 120.500 -0.226 0.000 2.275 478 R HA 0.105 4.444 4.340 -0.001 0.000 0.199 478 R C -0.325 175.997 176.300 0.037 0.000 0.989 478 R CA 0.069 56.135 56.100 -0.056 0.000 1.016 478 R CB -0.072 30.285 30.300 0.095 0.000 0.918 478 R HN 0.430 nan 8.270 nan 0.000 0.473 479 W N 2.210 123.356 121.300 -0.258 0.000 2.356 479 W HA 0.101 4.761 4.660 -0.001 0.000 0.311 479 W C 0.751 177.082 176.519 -0.313 0.000 1.328 479 W CA -1.248 55.843 57.345 -0.424 0.000 1.251 479 W CB 0.164 29.360 29.460 -0.440 0.000 1.280 479 W HN 0.037 nan 8.180 nan 0.000 0.524 480 D N 1.439 121.749 120.400 -0.149 0.000 2.216 480 D HA -0.083 4.556 4.640 -0.001 0.000 0.208 480 D C -0.347 175.645 176.300 -0.513 0.000 0.960 480 D CA 1.443 55.214 54.000 -0.380 0.000 0.861 480 D CB 0.409 40.894 40.800 -0.525 0.000 0.985 480 D HN 0.174 nan 8.370 nan 0.000 0.493 481 Y N -0.103 120.166 120.300 -0.051 0.000 2.442 481 Y HA 0.441 4.991 4.550 -0.001 0.000 0.344 481 Y C -0.600 175.223 175.900 -0.128 0.000 0.976 481 Y CA -1.117 56.954 58.100 -0.049 0.000 1.040 481 Y CB 1.871 40.320 38.460 -0.018 0.000 1.228 481 Y HN -0.261 nan 8.280 nan 0.000 0.451 482 L N 4.426 125.693 121.223 0.073 0.000 2.349 482 L HA 0.636 4.976 4.340 -0.001 0.000 0.278 482 L C -0.907 175.962 176.870 -0.001 0.000 0.996 482 L CA -0.542 54.250 54.840 -0.079 0.000 0.825 482 L CB 0.704 42.727 42.059 -0.060 0.000 1.243 482 L HN 0.608 nan 8.230 nan 0.000 0.412 483 I N 2.983 123.549 120.570 -0.008 0.000 2.779 483 I HA 0.320 4.490 4.170 -0.001 0.000 0.285 483 I C 0.389 176.551 176.117 0.075 0.000 1.134 483 I CA 0.211 61.521 61.300 0.017 0.000 1.398 483 I CB 1.351 39.382 38.000 0.052 0.000 1.404 483 I HN 0.726 nan 8.210 nan 0.000 0.587 484 S N 4.972 120.644 115.700 -0.048 0.000 2.548 484 S HA 0.516 4.985 4.470 -0.001 0.000 0.276 484 S C -2.285 172.148 174.600 -0.277 0.000 1.129 484 S CA -1.234 56.951 58.200 -0.024 0.000 0.931 484 S CB 1.904 65.136 63.200 0.053 0.000 1.068 484 S HN 0.311 nan 8.310 nan 0.000 0.480 485 P HA 0.229 nan 4.420 nan 0.000 0.245 485 P C -0.674 176.509 177.300 -0.194 0.000 1.199 485 P CA 0.461 63.346 63.100 -0.358 0.000 0.807 485 P CB -0.192 31.337 31.700 -0.287 0.000 1.002 486 N N -3.233 115.362 118.700 -0.175 0.000 3.322 486 N HA 0.217 4.956 4.740 -0.001 0.000 0.233 486 N C 0.295 175.704 175.510 -0.168 0.000 1.399 486 N CA -0.887 52.069 53.050 -0.157 0.000 0.894 486 N CB 0.339 38.751 38.487 -0.126 0.000 1.440 486 N HN -0.430 nan 8.380 nan 0.000 0.503 487 R N -0.185 120.218 120.500 -0.161 0.000 2.096 487 R HA -0.068 4.272 4.340 -0.001 0.000 0.235 487 R C 1.593 177.785 176.300 -0.180 0.000 1.127 487 R CA 1.529 57.533 56.100 -0.159 0.000 0.968 487 R CB -1.029 29.186 30.300 -0.141 0.000 0.861 487 R HN 0.707 nan 8.270 nan 0.000 0.440 488 Y N 0.288 120.409 120.300 -0.298 0.000 2.151 488 Y HA -0.236 4.314 4.550 -0.001 0.000 0.284 488 Y C 1.988 177.652 175.900 -0.393 0.000 1.166 488 Y CA 2.337 60.257 58.100 -0.301 0.000 1.163 488 Y CB -0.505 37.791 38.460 -0.274 0.000 0.974 488 Y HN 0.112 nan 8.280 nan 0.000 0.511 489 S N -0.740 114.650 115.700 -0.517 0.000 2.428 489 S HA -0.124 4.346 4.470 -0.001 0.000 0.230 489 S C 1.844 175.820 174.600 -1.040 0.000 1.014 489 S CA 1.332 58.954 58.200 -0.963 0.000 0.957 489 S CB -0.384 62.346 63.200 -0.784 0.000 0.784 489 S HN 0.601 nan 8.310 nan 0.000 0.499 490 T N 1.708 115.946 114.554 -0.528 0.000 2.701 490 T HA -0.069 4.280 4.350 -0.001 0.000 0.263 490 T C 1.786 176.312 174.700 -0.290 0.000 1.040 490 T CA 1.300 63.230 62.100 -0.282 0.000 1.147 490 T CB -0.345 68.431 68.868 -0.154 0.000 0.865 490 T HN 0.293 nan 8.240 nan 0.000 0.426 491 E N 0.638 120.643 120.200 -0.324 0.000 2.147 491 E HA -0.115 4.235 4.350 -0.001 0.000 0.199 491 E C 1.928 178.296 176.600 -0.386 0.000 1.005 491 E CA 1.083 57.305 56.400 -0.296 0.000 0.810 491 E CB -0.340 29.191 29.700 -0.282 0.000 0.736 491 E HN 0.524 nan 8.360 nan 0.000 0.460 492 I N -0.721 119.483 120.570 -0.612 0.000 2.206 492 I HA -0.194 3.976 4.170 -0.001 0.000 0.239 492 I C 1.697 177.509 176.117 -0.508 0.000 1.078 492 I CA 0.498 61.352 61.300 -0.744 0.000 1.367 492 I CB -0.342 36.937 38.000 -1.202 0.000 1.078 492 I HN 0.076 nan 8.210 nan 0.000 0.413 493 F N 1.447 121.118 119.950 -0.466 0.000 2.087 493 F HA -0.303 4.224 4.527 -0.001 0.000 0.299 493 F C 2.709 178.364 175.800 -0.242 0.000 1.100 493 F CA 1.727 59.514 58.000 -0.356 0.000 1.226 493 F CB -1.377 37.583 39.000 -0.068 0.000 0.983 493 F HN 0.051 nan 8.300 nan 0.000 0.479 494 R N 0.079 120.581 120.500 0.003 0.000 2.113 494 R HA -0.230 4.110 4.340 -0.001 0.000 0.244 494 R C 2.549 178.785 176.300 -0.108 0.000 1.142 494 R CA 2.134 58.219 56.100 -0.025 0.000 0.953 494 R CB -0.604 29.662 30.300 -0.056 0.000 0.860 494 R HN 0.288 nan 8.270 nan 0.000 0.438 495 S N -0.987 114.585 115.700 -0.213 0.000 2.341 495 S HA 0.045 4.515 4.470 -0.001 0.000 0.216 495 S C 2.002 176.294 174.600 -0.513 0.000 1.034 495 S CA 0.754 58.774 58.200 -0.300 0.000 0.964 495 S CB -0.316 62.724 63.200 -0.266 0.000 0.882 495 S HN 0.526 nan 8.310 nan 0.000 0.469 496 A N 0.237 122.729 122.820 -0.547 0.000 1.933 496 A HA 0.147 4.467 4.320 -0.001 0.000 0.218 496 A C 1.690 178.704 177.584 -0.950 0.000 1.175 496 A CA 1.141 52.723 52.037 -0.757 0.000 0.628 496 A CB -0.812 17.765 19.000 -0.705 0.000 0.814 496 A HN 0.687 nan 8.150 nan 0.000 0.444 497 F N -2.436 117.225 119.950 -0.481 0.000 2.641 497 F HA 0.136 4.663 4.527 -0.001 0.000 0.302 497 F C -0.193 175.658 175.800 0.085 0.000 1.098 497 F CA -0.616 57.224 58.000 -0.267 0.000 1.318 497 F CB 0.168 39.075 39.000 -0.155 0.000 1.035 497 F HN 0.306 nan 8.300 nan 0.000 0.551 498 W N 0.972 122.273 121.300 0.002 0.000 6.190 498 W HA -0.228 4.432 4.660 -0.001 0.000 0.423 498 W C -0.344 176.170 176.519 -0.008 0.000 1.680 498 W CA -0.123 57.207 57.345 -0.025 0.000 1.036 498 W CB -1.835 27.591 29.460 -0.056 0.000 2.908 498 W HN -0.041 nan 8.180 nan 0.000 1.429 499 M N 0.228 119.929 119.600 0.169 0.000 2.573 499 M HA 0.339 4.819 4.480 -0.001 0.000 0.309 499 M C 0.505 176.857 176.300 0.088 0.000 1.202 499 M CA -0.116 55.269 55.300 0.141 0.000 0.975 499 M CB 0.896 33.600 32.600 0.174 0.000 1.600 499 M HN -0.108 nan 8.290 nan 0.000 0.479 500 D N 0.812 121.254 120.400 0.070 0.000 2.344 500 D HA 0.165 4.804 4.640 -0.001 0.000 0.239 500 D C 0.577 176.905 176.300 0.048 0.000 1.064 500 D CA -0.251 53.776 54.000 0.045 0.000 0.829 500 D CB 1.436 42.253 40.800 0.029 0.000 1.129 500 D HN 0.654 nan 8.370 nan 0.000 0.506 501 E N 1.982 122.202 120.200 0.035 0.000 2.233 501 E HA -0.254 4.096 4.350 -0.001 0.000 0.199 501 E C 0.873 177.498 176.600 0.043 0.000 1.004 501 E CA 1.341 57.761 56.400 0.033 0.000 0.819 501 E CB 0.256 29.962 29.700 0.010 0.000 0.738 501 E HN 0.451 nan 8.360 nan 0.000 0.478 502 E N -0.169 120.055 120.200 0.040 0.000 2.130 502 E HA -0.225 4.124 4.350 -0.001 0.000 0.196 502 E C 2.039 178.691 176.600 0.086 0.000 0.998 502 E CA 1.099 57.530 56.400 0.051 0.000 0.806 502 E CB -0.056 29.665 29.700 0.035 0.000 0.738 502 E HN 0.276 nan 8.360 nan 0.000 0.459 503 R N -0.003 120.548 120.500 0.085 0.000 2.280 503 R HA 0.178 4.518 4.340 -0.001 0.000 0.195 503 R C 0.569 176.969 176.300 0.168 0.000 0.935 503 R CA -0.053 56.121 56.100 0.124 0.000 1.033 503 R CB 0.334 30.667 30.300 0.054 0.000 0.964 503 R HN 0.084 nan 8.270 nan 0.000 0.489 504 I N 2.093 122.734 120.570 0.118 0.000 2.441 504 I HA 0.100 4.269 4.170 -0.001 0.000 0.287 504 I C -0.204 175.943 176.117 0.049 0.000 1.049 504 I CA -0.164 61.196 61.300 0.101 0.000 1.381 504 I CB 1.008 39.068 38.000 0.101 0.000 1.409 504 I HN -0.086 nan 8.210 nan 0.000 0.523 505 L N 7.056 128.283 121.223 0.006 0.000 2.294 505 L HA 0.365 4.704 4.340 -0.001 0.000 0.283 505 L C 0.011 176.788 176.870 -0.155 0.000 1.015 505 L CA -0.452 54.320 54.840 -0.113 0.000 0.831 505 L CB 0.904 42.851 42.059 -0.186 0.000 1.217 505 L HN 0.570 nan 8.230 nan 0.000 0.420 506 E N 5.253 125.349 120.200 -0.172 0.000 1.861 506 E HA 0.150 4.500 4.350 -0.001 0.000 0.263 506 E C 0.676 177.131 176.600 -0.242 0.000 1.137 506 E CA -0.018 56.274 56.400 -0.180 0.000 0.944 506 E CB 0.589 30.204 29.700 -0.142 0.000 1.092 506 E HN 0.635 nan 8.360 nan 0.000 0.420 507 I N -1.416 118.991 120.570 -0.272 0.000 4.338 507 I HA 0.363 4.532 4.170 -0.001 0.000 0.329 507 I C 0.702 176.705 176.117 -0.190 0.000 1.378 507 I CA -0.421 60.710 61.300 -0.282 0.000 1.170 507 I CB 0.478 38.229 38.000 -0.415 0.000 1.206 507 I HN 0.411 nan 8.210 nan 0.000 0.432 508 G N 1.737 110.406 108.800 -0.219 0.000 2.846 508 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.660 508 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.660 508 G C -1.029 173.765 174.900 -0.177 0.000 1.464 508 G CA -0.535 44.438 45.100 -0.211 0.000 0.891 508 G HN 0.278 nan 8.290 nan 0.000 0.552 509 Y N 1.179 121.507 120.300 0.046 0.000 2.319 509 Y HA 0.402 4.952 4.550 -0.001 0.000 0.328 509 Y C -0.642 175.275 175.900 0.029 0.000 1.133 509 Y CA -1.405 56.729 58.100 0.058 0.000 1.265 509 Y CB 0.929 39.445 38.460 0.093 0.000 1.218 509 Y HN 0.270 nan 8.280 nan 0.000 0.508 510 P HA -0.249 nan 4.420 nan 0.000 0.215 510 P C 1.265 178.548 177.300 -0.028 0.000 1.157 510 P CA 2.426 65.605 63.100 0.132 0.000 0.874 510 P CB 0.149 31.974 31.700 0.209 0.000 0.790 511 R N -0.723 119.763 120.500 -0.023 0.000 2.170 511 R HA -0.097 4.243 4.340 -0.001 0.000 0.242 511 R C 0.978 177.134 176.300 -0.241 0.000 1.145 511 R CA 1.634 57.571 56.100 -0.271 0.000 0.984 511 R CB -1.300 28.985 30.300 -0.025 0.000 0.869 511 R HN 0.149 nan 8.270 nan 0.000 0.455 512 N N 0.676 119.374 118.700 -0.002 0.000 2.322 512 N HA -0.001 4.738 4.740 -0.001 0.000 0.216 512 N C -0.270 175.259 175.510 0.032 0.000 1.144 512 N CA 0.235 53.328 53.050 0.072 0.000 0.830 512 N CB 0.564 39.162 38.487 0.186 0.000 1.034 512 N HN 0.276 nan 8.380 nan 0.000 0.484 513 D N -0.251 120.116 120.400 -0.056 0.000 2.137 513 D HA -0.081 4.558 4.640 -0.001 0.000 0.202 513 D C 2.032 178.357 176.300 0.042 0.000 0.970 513 D CA 0.801 54.805 54.000 0.007 0.000 0.837 513 D CB 0.111 40.927 40.800 0.026 0.000 0.981 513 D HN 0.178 nan 8.370 nan 0.000 0.475 514 V N -0.606 119.322 119.914 0.025 0.000 3.078 514 V HA -0.057 4.063 4.120 -0.001 0.000 0.265 514 V C 2.186 178.370 176.094 0.150 0.000 1.122 514 V CA 0.813 63.184 62.300 0.118 0.000 1.141 514 V CB -0.923 31.026 31.823 0.210 0.000 0.735 514 V HN 0.131 nan 8.190 nan 0.000 0.498 515 L N -0.454 120.847 121.223 0.131 0.000 2.291 515 L HA -0.033 4.306 4.340 -0.001 0.000 0.214 515 L C 2.350 179.290 176.870 0.116 0.000 1.120 515 L CA 0.889 55.816 54.840 0.146 0.000 0.799 515 L CB -0.239 41.913 42.059 0.156 0.000 0.925 515 L HN 0.311 nan 8.230 nan 0.000 0.446 516 V N -0.913 119.063 119.914 0.104 0.000 2.599 516 V HA -0.042 4.078 4.120 -0.001 0.000 0.237 516 V C 1.947 178.091 176.094 0.085 0.000 1.081 516 V CA 0.882 63.237 62.300 0.092 0.000 1.107 516 V CB -0.402 31.473 31.823 0.087 0.000 0.808 516 V HN 0.373 nan 8.190 nan 0.000 0.486 517 N N 1.043 119.793 118.700 0.083 0.000 2.289 517 N HA -0.098 4.642 4.740 -0.001 0.000 0.184 517 N C 1.456 177.012 175.510 0.077 0.000 1.016 517 N CA 1.029 54.123 53.050 0.073 0.000 0.872 517 N CB -0.123 38.405 38.487 0.069 0.000 0.973 517 N HN 0.423 nan 8.380 nan 0.000 0.433 518 R N -0.109 120.455 120.500 0.106 0.000 2.565 518 R HA 0.343 4.682 4.340 -0.001 0.000 0.347 518 R C 0.965 177.377 176.300 0.187 0.000 1.010 518 R CA -0.069 56.118 56.100 0.146 0.000 1.126 518 R CB 0.367 30.762 30.300 0.157 0.000 1.331 518 R HN 0.050 nan 8.270 nan 0.000 0.552 519 A N 1.328 124.230 122.820 0.137 0.000 2.234 519 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 519 A C 1.219 178.864 177.584 0.101 0.000 1.167 519 A CA 1.225 53.330 52.037 0.115 0.000 0.698 519 A CB -0.122 18.924 19.000 0.076 0.000 0.779 519 A HN 0.212 nan 8.150 nan 0.000 0.475 520 N N -1.156 117.608 118.700 0.106 0.000 2.129 520 N HA 0.010 4.750 4.740 -0.001 0.000 0.222 520 N C -0.497 175.074 175.510 0.102 0.000 1.303 520 N CA -0.128 52.975 53.050 0.088 0.000 0.897 520 N CB 0.160 38.686 38.487 0.065 0.000 1.093 520 N HN 0.274 nan 8.380 nan 0.000 0.501 521 D N 2.627 123.110 120.400 0.138 0.000 2.422 521 D HA -0.025 4.614 4.640 -0.001 0.000 0.263 521 D C 1.110 177.511 176.300 0.169 0.000 1.334 521 D CA 0.264 54.356 54.000 0.154 0.000 1.105 521 D CB 0.506 41.416 40.800 0.184 0.000 1.107 521 D HN 0.022 nan 8.370 nan 0.000 0.522 522 Q N 1.907 121.775 119.800 0.113 0.000 2.226 522 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 522 Q C 1.537 177.594 176.000 0.095 0.000 0.975 522 Q CA 0.807 56.665 55.803 0.091 0.000 0.866 522 Q CB 0.129 28.906 28.738 0.065 0.000 0.915 522 Q HN 0.692 nan 8.270 nan 0.000 0.440 523 E N -0.640 119.628 120.200 0.114 0.000 2.208 523 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 523 E C 1.518 178.215 176.600 0.162 0.000 0.988 523 E CA 0.500 56.968 56.400 0.113 0.000 0.828 523 E CB 0.022 29.784 29.700 0.103 0.000 0.763 523 E HN 0.304 nan 8.360 nan 0.000 0.478 524 Y N 0.703 121.036 120.300 0.056 0.000 2.314 524 Y HA 0.055 4.605 4.550 -0.001 0.000 0.294 524 Y C 1.727 177.670 175.900 0.071 0.000 1.119 524 Y CA 0.828 58.967 58.100 0.066 0.000 1.179 524 Y CB -0.028 38.476 38.460 0.073 0.000 1.025 524 Y HN -0.008 nan 8.280 nan 0.000 0.541 525 L N -0.130 121.085 121.223 -0.013 0.000 2.131 525 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 525 L C 1.752 178.581 176.870 -0.068 0.000 1.092 525 L CA 1.412 56.199 54.840 -0.088 0.000 0.759 525 L CB -0.423 41.644 42.059 0.013 0.000 0.903 525 L HN 0.140 nan 8.230 nan 0.000 0.435 526 D N -0.179 120.215 120.400 -0.010 0.000 2.194 526 D HA -0.130 4.510 4.640 -0.001 0.000 0.204 526 D C 2.080 178.385 176.300 0.008 0.000 0.964 526 D CA 0.829 54.834 54.000 0.008 0.000 0.846 526 D CB 0.078 40.897 40.800 0.032 0.000 0.962 526 D HN 0.355 nan 8.370 nan 0.000 0.490 527 E N 0.223 120.428 120.200 0.009 0.000 2.110 527 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 527 E C 2.218 178.838 176.600 0.033 0.000 0.988 527 E CA 0.439 56.863 56.400 0.040 0.000 0.804 527 E CB 0.062 29.808 29.700 0.076 0.000 0.745 527 E HN 0.301 nan 8.360 nan 0.000 0.458 528 I N 0.702 121.229 120.570 -0.072 0.000 2.202 528 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 528 I C 2.395 178.504 176.117 -0.014 0.000 1.091 528 I CA 1.160 62.416 61.300 -0.074 0.000 1.368 528 I CB -0.196 37.688 38.000 -0.193 0.000 1.058 528 I HN -0.013 nan 8.210 nan 0.000 0.410 529 R N 0.179 120.662 120.500 -0.028 0.000 2.152 529 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 529 R C 2.092 178.405 176.300 0.021 0.000 1.117 529 R CA 1.846 57.939 56.100 -0.012 0.000 0.981 529 R CB -0.473 29.821 30.300 -0.009 0.000 0.870 529 R HN 0.513 nan 8.270 nan 0.000 0.451 530 T N -3.755 110.826 114.554 0.043 0.000 3.060 530 T HA -0.008 4.341 4.350 -0.001 0.000 0.249 530 T C 1.407 176.147 174.700 0.067 0.000 1.079 530 T CA 0.237 62.363 62.100 0.043 0.000 1.013 530 T CB 0.006 68.894 68.868 0.033 0.000 0.975 530 T HN 0.332 nan 8.240 nan 0.000 0.518 531 H N 0.278 119.353 119.070 0.009 0.000 2.502 531 H HA 0.372 4.928 4.556 -0.001 0.000 0.283 531 H C 1.529 176.874 175.328 0.027 0.000 1.015 531 H CA 0.771 56.840 56.048 0.036 0.000 1.298 531 H CB -0.014 29.796 29.762 0.079 0.000 1.411 531 H HN 0.301 nan 8.280 nan 0.000 0.556 532 L N -0.174 121.135 121.223 0.143 0.000 2.693 532 L HA 0.117 4.457 4.340 -0.001 0.000 0.235 532 L C 0.150 177.030 176.870 0.018 0.000 1.127 532 L CA -0.027 54.855 54.840 0.070 0.000 0.914 532 L CB 0.311 42.362 42.059 -0.012 0.000 1.193 532 L HN 0.321 nan 8.230 nan 0.000 0.502 533 N N 0.537 119.245 118.700 0.013 0.000 2.714 533 N HA -0.185 4.554 4.740 -0.001 0.000 0.250 533 N C -0.063 175.452 175.510 0.008 0.000 1.117 533 N CA 0.761 53.814 53.050 0.005 0.000 0.719 533 N CB -1.568 36.919 38.487 -0.001 0.000 1.081 533 N HN 0.304 nan 8.380 nan 0.000 0.557 534 L N 1.209 122.436 121.223 0.006 0.000 2.455 534 L HA 0.177 4.516 4.340 -0.001 0.000 0.272 534 L C -1.299 175.582 176.870 0.018 0.000 1.174 534 L CA -1.183 53.661 54.840 0.008 0.000 0.869 534 L CB -0.128 41.930 42.059 -0.002 0.000 1.130 534 L HN -0.193 nan 8.230 nan 0.000 0.474 535 P HA -0.011 nan 4.420 nan 0.000 0.264 535 P C 0.284 177.599 177.300 0.026 0.000 1.179 535 P CA 0.158 63.277 63.100 0.032 0.000 0.763 535 P CB 0.646 32.376 31.700 0.050 0.000 0.806 536 S N 1.147 116.859 115.700 0.021 0.000 2.377 536 S HA -0.118 4.352 4.470 -0.001 0.000 0.223 536 S C 1.127 175.734 174.600 0.013 0.000 1.030 536 S CA 1.359 59.569 58.200 0.016 0.000 0.970 536 S CB -0.443 62.765 63.200 0.013 0.000 0.830 536 S HN 0.675 nan 8.310 nan 0.000 0.473 537 D N 1.015 121.421 120.400 0.010 0.000 2.328 537 D HA 0.115 4.755 4.640 -0.001 0.000 0.221 537 D C 0.082 176.375 176.300 -0.011 0.000 1.072 537 D CA 0.139 54.138 54.000 -0.002 0.000 0.850 537 D CB -0.017 40.780 40.800 -0.005 0.000 0.922 537 D HN 0.228 nan 8.370 nan 0.000 0.516 538 K N 0.510 120.913 120.400 0.005 0.000 2.207 538 K HA 0.352 4.671 4.320 -0.001 0.000 0.255 538 K C 0.205 176.818 176.600 0.022 0.000 0.941 538 K CA -0.724 55.565 56.287 0.003 0.000 0.825 538 K CB 2.349 34.878 32.500 0.049 0.000 1.119 538 K HN -0.170 nan 8.250 nan 0.000 0.430 539 K N 0.872 121.275 120.400 0.005 0.000 2.102 539 K HA 0.384 4.703 4.320 -0.001 0.000 0.244 539 K C -0.542 176.208 176.600 0.249 0.000 1.021 539 K CA -0.709 55.644 56.287 0.110 0.000 0.913 539 K CB 1.149 33.708 32.500 0.097 0.000 1.062 539 K HN 0.156 nan 8.250 nan 0.000 0.485 540 V N 2.931 122.979 119.914 0.223 0.000 2.444 540 V HA 0.363 4.483 4.120 -0.001 0.000 0.294 540 V C -0.284 175.861 176.094 0.084 0.000 1.022 540 V CA -0.726 61.655 62.300 0.135 0.000 0.850 540 V CB 1.245 33.111 31.823 0.071 0.000 0.992 540 V HN 0.556 nan 8.190 nan 0.000 0.426 541 I N 5.356 125.911 120.570 -0.026 0.000 2.377 541 I HA 0.508 4.677 4.170 -0.001 0.000 0.293 541 I C -0.125 175.925 176.117 -0.111 0.000 0.987 541 I CA -0.300 60.918 61.300 -0.136 0.000 1.185 541 I CB 1.710 39.523 38.000 -0.313 0.000 1.341 541 I HN 0.532 nan 8.210 nan 0.000 0.455 542 M N 6.556 126.103 119.600 -0.089 0.000 2.436 542 M HA 0.420 4.899 4.480 -0.001 0.000 0.331 542 M C -1.917 174.381 176.300 -0.002 0.000 1.135 542 M CA -0.593 54.674 55.300 -0.056 0.000 0.987 542 M CB 2.009 34.588 32.600 -0.034 0.000 1.687 542 M HN 0.544 nan 8.290 nan 0.000 0.445 543 Y N 3.160 123.379 120.300 -0.135 0.000 2.376 543 Y HA 0.706 5.255 4.550 -0.001 0.000 0.340 543 Y C -1.497 174.368 175.900 -0.058 0.000 0.965 543 Y CA -1.462 56.572 58.100 -0.109 0.000 1.078 543 Y CB 1.871 40.263 38.460 -0.113 0.000 1.193 543 Y HN 0.697 nan 8.280 nan 0.000 0.452 544 A N 8.005 130.696 122.820 -0.216 0.000 3.127 544 A HA 0.537 4.856 4.320 -0.001 0.000 0.319 544 A C -3.126 174.292 177.584 -0.278 0.000 1.104 544 A CA -1.412 50.482 52.037 -0.239 0.000 0.802 544 A CB -0.046 18.925 19.000 -0.048 0.000 1.193 544 A HN 0.470 nan 8.150 nan 0.000 0.479 545 P HA 0.319 nan 4.420 nan 0.000 0.275 545 P C 0.627 177.881 177.300 -0.077 0.000 1.227 545 P CA 0.233 63.162 63.100 -0.285 0.000 0.781 545 P CB 0.898 32.386 31.700 -0.354 0.000 0.906 546 T N -0.271 114.283 114.554 -0.000 0.000 2.813 546 T HA 0.084 4.434 4.350 -0.001 0.000 0.297 546 T C -0.060 174.736 174.700 0.159 0.000 1.036 546 T CA -0.859 61.313 62.100 0.120 0.000 1.044 546 T CB 0.569 69.541 68.868 0.173 0.000 0.993 546 T HN 0.431 nan 8.240 nan 0.000 0.535 547 W N 1.793 123.113 121.300 0.033 0.000 2.190 547 W HA 0.390 5.049 4.660 -0.001 0.000 0.330 547 W C -0.654 175.874 176.519 0.015 0.000 1.299 547 W CA -0.834 56.488 57.345 -0.038 0.000 1.215 547 W CB 0.463 29.812 29.460 -0.184 0.000 1.147 547 W HN 0.684 nan 8.180 nan 0.000 0.563 548 R N 4.371 124.235 120.500 -1.059 0.000 2.483 548 R HA 0.071 4.410 4.340 -0.001 0.000 0.303 548 R C 0.679 176.249 176.300 -1.215 0.000 0.987 548 R CA -0.623 54.984 56.100 -0.820 0.000 0.881 548 R CB 1.531 31.620 30.300 -0.350 0.000 1.177 548 R HN 0.437 nan 8.270 nan 0.000 0.451 549 D N 1.107 121.067 120.400 -0.734 0.000 2.133 549 D HA -0.264 4.376 4.640 -0.001 0.000 0.192 549 D C 1.386 177.543 176.300 -0.239 0.000 1.001 549 D CA 1.594 55.385 54.000 -0.348 0.000 0.844 549 D CB 0.111 40.864 40.800 -0.078 0.000 0.944 549 D HN 0.583 nan 8.370 nan 0.000 0.447 550 D N 0.683 120.966 120.400 -0.194 0.000 2.191 550 D HA -0.222 4.418 4.640 -0.001 0.000 0.190 550 D C 1.284 177.536 176.300 -0.080 0.000 1.007 550 D CA 1.239 55.179 54.000 -0.101 0.000 0.865 550 D CB -0.140 40.612 40.800 -0.080 0.000 0.929 550 D HN 0.364 nan 8.370 nan 0.000 0.447 551 E N -1.379 118.726 120.200 -0.159 0.000 2.502 551 E HA -0.009 4.340 4.350 -0.001 0.000 0.194 551 E C 0.058 176.642 176.600 -0.027 0.000 1.062 551 E CA -0.447 55.898 56.400 -0.091 0.000 0.867 551 E CB -0.087 29.553 29.700 -0.100 0.000 0.888 551 E HN 0.302 nan 8.360 nan 0.000 0.510 552 F N 2.054 121.929 119.950 -0.124 0.000 2.424 552 F HA 0.236 4.763 4.527 -0.001 0.000 0.356 552 F C -0.148 175.655 175.800 0.005 0.000 1.110 552 F CA -0.745 57.271 58.000 0.027 0.000 1.161 552 F CB 0.582 39.699 39.000 0.196 0.000 1.115 552 F HN -0.285 nan 8.300 nan 0.000 0.507 553 V N 1.112 120.695 119.914 -0.551 0.000 3.178 553 V HA 0.573 4.692 4.120 -0.001 0.000 0.302 553 V C -0.111 175.645 176.094 -0.563 0.000 1.262 553 V CA -1.063 61.007 62.300 -0.383 0.000 1.030 553 V CB 1.198 32.907 31.823 -0.189 0.000 1.074 553 V HN 0.779 nan 8.190 nan 0.000 0.438 554 S N 1.080 116.569 115.700 -0.350 0.000 3.858 554 S HA -0.178 4.292 4.470 -0.001 0.000 0.356 554 S C 0.746 175.167 174.600 -0.299 0.000 1.013 554 S CA 1.206 59.202 58.200 -0.340 0.000 1.083 554 S CB -1.483 61.339 63.200 -0.631 0.000 0.883 554 S HN 1.548 nan 8.310 nan 0.000 0.475 555 K N -1.654 118.636 120.400 -0.184 0.000 3.548 555 K HA -0.255 4.065 4.320 -0.001 0.000 0.310 555 K C 0.888 177.388 176.600 -0.166 0.000 1.282 555 K CA 1.918 58.180 56.287 -0.042 0.000 1.008 555 K CB -1.674 30.834 32.500 0.014 0.000 1.265 555 K HN 1.785 nan 8.250 nan 0.000 0.430 556 G N -0.531 107.954 108.800 -0.525 0.000 2.149 556 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.235 556 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.235 556 G C 0.705 175.496 174.900 -0.181 0.000 1.018 556 G CA 0.524 45.347 45.100 -0.463 0.000 0.728 556 G HN 0.125 nan 8.290 nan 0.000 0.508 557 K N -0.610 119.681 120.400 -0.181 0.000 1.991 557 K HA 0.044 4.363 4.320 -0.001 0.000 0.207 557 K C 0.969 177.619 176.600 0.082 0.000 1.045 557 K CA 1.749 58.038 56.287 0.002 0.000 0.937 557 K CB -0.154 32.421 32.500 0.126 0.000 0.720 557 K HN 0.846 nan 8.250 nan 0.000 0.438 558 Y N 1.097 121.385 120.300 -0.020 0.000 2.332 558 Y HA 0.432 4.982 4.550 -0.001 0.000 0.326 558 Y C -0.378 175.526 175.900 0.007 0.000 0.978 558 Y CA -2.595 55.506 58.100 0.002 0.000 1.205 558 Y CB 0.311 38.779 38.460 0.014 0.000 1.131 558 Y HN -0.209 nan 8.280 nan 0.000 0.462 559 L N 0.451 121.710 121.223 0.059 0.000 2.439 559 L HA 0.575 4.914 4.340 -0.001 0.000 0.259 559 L C -0.504 176.457 176.870 0.152 0.000 1.129 559 L CA -1.553 53.317 54.840 0.049 0.000 0.803 559 L CB 0.049 42.136 42.059 0.048 0.000 1.161 559 L HN 0.635 nan 8.230 nan 0.000 0.462 560 F N 2.141 122.105 119.950 0.024 0.000 2.472 560 F HA 0.269 4.795 4.527 -0.001 0.000 0.364 560 F C 0.942 176.764 175.800 0.036 0.000 1.090 560 F CA -0.383 57.643 58.000 0.043 0.000 1.188 560 F CB 0.212 39.228 39.000 0.027 0.000 1.105 560 F HN 0.820 nan 8.300 nan 0.000 0.536 561 E N 5.603 125.525 120.200 -0.464 0.000 2.696 561 E HA -0.097 4.253 4.350 -0.001 0.000 0.270 561 E C -0.442 176.045 176.600 -0.187 0.000 0.958 561 E CA -0.283 55.927 56.400 -0.316 0.000 0.964 561 E CB 0.202 29.670 29.700 -0.387 0.000 0.948 561 E HN 0.624 nan 8.360 nan 0.000 0.472 562 L N 2.329 123.512 121.223 -0.066 0.000 2.573 562 L HA -0.133 4.206 4.340 -0.001 0.000 0.290 562 L C 1.453 178.314 176.870 -0.015 0.000 1.247 562 L CA 0.026 54.870 54.840 0.007 0.000 0.876 562 L CB -0.140 41.958 42.059 0.065 0.000 1.123 562 L HN 0.551 nan 8.230 nan 0.000 0.505 563 K N 1.954 122.324 120.400 -0.049 0.000 2.280 563 K HA -0.088 4.231 4.320 -0.001 0.000 0.202 563 K C 1.623 178.223 176.600 -0.000 0.000 1.047 563 K CA 1.061 57.295 56.287 -0.088 0.000 0.942 563 K CB -0.233 31.931 32.500 -0.560 0.000 0.739 563 K HN 0.573 nan 8.250 nan 0.000 0.457 564 I N 0.499 121.083 120.570 0.023 0.000 2.916 564 I HA -0.189 3.980 4.170 -0.001 0.000 0.267 564 I C -0.537 175.399 176.117 -0.302 0.000 1.263 564 I CA 0.410 61.548 61.300 -0.271 0.000 1.471 564 I CB 0.110 37.873 38.000 -0.396 0.000 1.089 564 I HN 0.310 nan 8.210 nan 0.000 0.468 565 D N 0.476 120.788 120.400 -0.146 0.000 4.044 565 D HA -0.204 4.436 4.640 -0.001 0.000 0.242 565 D C 0.742 177.004 176.300 -0.063 0.000 1.076 565 D CA 0.322 54.284 54.000 -0.063 0.000 1.171 565 D CB -0.882 39.930 40.800 0.021 0.000 0.866 565 D HN 0.265 nan 8.370 nan 0.000 0.413 566 L N 1.786 122.950 121.223 -0.098 0.000 2.046 566 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 566 L C 2.173 179.091 176.870 0.079 0.000 1.077 566 L CA 1.179 55.929 54.840 -0.149 0.000 0.747 566 L CB -0.275 41.432 42.059 -0.587 0.000 0.896 566 L HN 0.395 nan 8.230 nan 0.000 0.432 567 D N 0.085 120.604 120.400 0.199 0.000 2.133 567 D HA -0.231 4.409 4.640 -0.001 0.000 0.195 567 D C 1.840 178.259 176.300 0.198 0.000 0.997 567 D CA 1.558 55.746 54.000 0.314 0.000 0.840 567 D CB -0.070 40.860 40.800 0.218 0.000 0.947 567 D HN 0.291 nan 8.370 nan 0.000 0.452 568 N N 0.315 119.099 118.700 0.139 0.000 2.062 568 N HA -0.078 4.662 4.740 -0.001 0.000 0.191 568 N C 2.106 177.657 175.510 0.067 0.000 1.042 568 N CA 0.745 53.859 53.050 0.107 0.000 0.845 568 N CB -0.412 38.198 38.487 0.205 0.000 1.024 568 N HN 0.085 nan 8.380 nan 0.000 0.424 569 L N -0.426 120.839 121.223 0.070 0.000 2.089 569 L HA -0.261 4.078 4.340 -0.001 0.000 0.213 569 L C 2.108 179.006 176.870 0.047 0.000 1.079 569 L CA 1.295 56.197 54.840 0.103 0.000 0.758 569 L CB -0.640 41.524 42.059 0.174 0.000 0.891 569 L HN 0.364 nan 8.230 nan 0.000 0.433 570 Y N 1.011 121.125 120.300 -0.311 0.000 2.109 570 Y HA -0.248 4.302 4.550 -0.000 0.000 0.285 570 Y C 2.635 178.269 175.900 -0.443 0.000 1.131 570 Y CA 1.412 59.001 58.100 -0.853 0.000 1.121 570 Y CB -0.428 37.808 38.460 -0.373 0.000 0.987 570 Y HN 0.029 nan 8.280 nan 0.000 0.495 571 K N -0.280 120.023 120.400 -0.162 0.000 2.044 571 K HA -0.207 4.112 4.320 -0.001 0.000 0.210 571 K C 1.959 178.478 176.600 -0.135 0.000 1.049 571 K CA 1.829 58.005 56.287 -0.186 0.000 0.927 571 K CB -0.020 32.417 32.500 -0.104 0.000 0.713 571 K HN 0.334 nan 8.250 nan 0.000 0.443 572 E N 0.140 120.293 120.200 -0.078 0.000 2.051 572 E HA -0.065 4.285 4.350 -0.001 0.000 0.189 572 E C 1.916 178.514 176.600 -0.005 0.000 0.979 572 E CA 0.969 57.345 56.400 -0.040 0.000 0.803 572 E CB 0.166 29.852 29.700 -0.024 0.000 0.761 572 E HN 0.292 nan 8.360 nan 0.000 0.451 573 L N -0.425 120.813 121.223 0.025 0.000 2.731 573 L HA 0.253 4.593 4.340 -0.001 0.000 0.240 573 L C 2.119 179.109 176.870 0.201 0.000 1.120 573 L CA 0.203 55.165 54.840 0.202 0.000 0.913 573 L CB 0.192 42.430 42.059 0.299 0.000 1.213 573 L HN 0.090 nan 8.230 nan 0.000 0.515 574 G N 0.215 108.982 108.800 -0.055 0.000 2.440 574 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 574 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 574 G C 0.988 175.914 174.900 0.043 0.000 1.154 574 G CA 0.790 45.843 45.100 -0.077 0.000 0.767 574 G HN 0.242 nan 8.290 nan 0.000 0.552 575 D N 0.087 120.472 120.400 -0.025 0.000 2.371 575 D HA 0.030 4.669 4.640 -0.001 0.000 0.221 575 D C 1.131 177.403 176.300 -0.047 0.000 0.986 575 D CA 0.653 54.633 54.000 -0.034 0.000 0.899 575 D CB 0.231 40.996 40.800 -0.059 0.000 0.902 575 D HN 0.217 nan 8.370 nan 0.000 0.530 576 D N -1.949 118.409 120.400 -0.069 0.000 2.449 576 D HA 0.038 4.678 4.640 -0.001 0.000 0.255 576 D C -0.305 175.753 176.300 -0.404 0.000 1.121 576 D CA 0.047 53.886 54.000 -0.268 0.000 0.830 576 D CB 1.093 41.640 40.800 -0.422 0.000 1.280 576 D HN 0.095 nan 8.370 nan 0.000 0.522 577 Y N -0.365 120.016 120.300 0.135 0.000 2.605 577 Y HA 0.594 5.144 4.550 -0.001 0.000 0.343 577 Y C -0.338 175.702 175.900 0.235 0.000 1.036 577 Y CA -1.109 57.085 58.100 0.157 0.000 1.065 577 Y CB 2.074 40.627 38.460 0.154 0.000 1.288 577 Y HN -0.402 nan 8.280 nan 0.000 0.481 578 V N 3.279 123.375 119.914 0.304 0.000 2.841 578 V HA 0.558 4.677 4.120 -0.001 0.000 0.310 578 V C -1.428 174.575 176.094 -0.152 0.000 1.090 578 V CA -0.908 61.427 62.300 0.059 0.000 0.930 578 V CB 2.094 33.953 31.823 0.059 0.000 1.014 578 V HN 0.681 nan 8.190 nan 0.000 0.425 579 I N 6.659 126.942 120.570 -0.479 0.000 2.382 579 I HA 0.486 4.656 4.170 -0.001 0.000 0.286 579 I C -0.889 175.049 176.117 -0.297 0.000 1.002 579 I CA -0.697 60.359 61.300 -0.406 0.000 1.135 579 I CB 1.179 38.850 38.000 -0.549 0.000 1.288 579 I HN 0.553 nan 8.210 nan 0.000 0.448 580 L N 8.138 129.255 121.223 -0.176 0.000 2.369 580 L HA 0.280 4.620 4.340 -0.001 0.000 0.279 580 L C -0.563 176.253 176.870 -0.090 0.000 1.108 580 L CA -0.306 54.455 54.840 -0.131 0.000 0.852 580 L CB 0.423 42.416 42.059 -0.111 0.000 1.169 580 L HN 0.521 nan 8.230 nan 0.000 0.452 581 L N 5.196 126.367 121.223 -0.085 0.000 2.259 581 L HA 0.413 4.752 4.340 -0.001 0.000 0.288 581 L C 0.385 177.218 176.870 -0.061 0.000 1.051 581 L CA -0.279 54.535 54.840 -0.044 0.000 0.824 581 L CB 0.899 42.934 42.059 -0.041 0.000 1.206 581 L HN 0.564 nan 8.230 nan 0.000 0.429 582 R N 4.759 125.211 120.500 -0.080 0.000 2.369 582 R HA 0.435 4.774 4.340 -0.001 0.000 0.310 582 R C -0.479 175.774 176.300 -0.079 0.000 1.141 582 R CA -0.444 55.614 56.100 -0.070 0.000 1.116 582 R CB 0.406 30.666 30.300 -0.065 0.000 1.135 582 R HN 0.485 nan 8.270 nan 0.000 0.529 583 M N 1.300 120.877 119.600 -0.039 0.000 2.649 583 M HA 0.233 4.713 4.480 -0.001 0.000 0.294 583 M C 0.583 176.924 176.300 0.068 0.000 1.206 583 M CA -0.806 54.497 55.300 0.005 0.000 0.928 583 M CB 0.485 33.102 32.600 0.029 0.000 1.571 583 M HN 0.487 nan 8.290 nan 0.000 0.501 584 H N 0.923 120.016 119.070 0.037 0.000 2.929 584 H HA -0.086 4.469 4.556 -0.001 0.000 0.358 584 H C 0.470 175.769 175.328 -0.048 0.000 1.111 584 H CA 0.775 56.819 56.048 -0.007 0.000 1.409 584 H CB 0.695 30.463 29.762 0.010 0.000 1.373 584 H HN 0.707 nan 8.280 nan 0.000 0.610 585 Y N 2.738 122.672 120.300 -0.611 0.000 2.315 585 Y HA -0.128 4.421 4.550 -0.001 0.000 0.288 585 Y C 1.915 177.739 175.900 -0.127 0.000 1.154 585 Y CA 0.974 58.874 58.100 -0.333 0.000 1.229 585 Y CB -0.429 37.808 38.460 -0.372 0.000 0.980 585 Y HN 0.468 nan 8.280 nan 0.000 0.540 586 L N -0.162 120.683 121.223 -0.631 0.000 2.240 586 L HA -0.045 4.295 4.340 -0.001 0.000 0.211 586 L C 2.267 179.169 176.870 0.053 0.000 1.106 586 L CA 0.794 55.462 54.840 -0.288 0.000 0.793 586 L CB -0.204 41.674 42.059 -0.302 0.000 0.927 586 L HN 0.337 nan 8.230 nan 0.000 0.446 587 I N -1.541 119.114 120.570 0.141 0.000 2.400 587 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 587 I C 2.739 178.913 176.117 0.094 0.000 1.109 587 I CA 0.742 62.135 61.300 0.156 0.000 1.425 587 I CB -0.251 37.868 38.000 0.199 0.000 1.094 587 I HN 0.165 nan 8.210 nan 0.000 0.425 588 S N 2.687 118.432 115.700 0.075 0.000 2.368 588 S HA -0.239 4.230 4.470 -0.001 0.000 0.226 588 S C 1.474 176.112 174.600 0.064 0.000 1.044 588 S CA 2.493 60.728 58.200 0.059 0.000 1.062 588 S CB -0.633 62.599 63.200 0.053 0.000 0.931 588 S HN 0.597 nan 8.310 nan 0.000 0.440 589 N N 1.193 119.940 118.700 0.080 0.000 2.421 589 N HA 0.309 5.049 4.740 -0.001 0.000 0.201 589 N C 0.441 175.996 175.510 0.075 0.000 1.198 589 N CA 0.702 53.799 53.050 0.079 0.000 0.838 589 N CB -0.143 38.403 38.487 0.097 0.000 1.011 589 N HN 0.444 nan 8.380 nan 0.000 0.463 590 A N -0.439 122.424 122.820 0.073 0.000 2.456 590 A HA 0.317 4.636 4.320 -0.001 0.000 0.237 590 A C 0.254 177.878 177.584 0.066 0.000 1.217 590 A CA -0.400 51.679 52.037 0.070 0.000 0.962 590 A CB 0.346 19.385 19.000 0.064 0.000 1.079 590 A HN 0.251 nan 8.150 nan 0.000 0.536 591 L N 1.716 122.974 121.223 0.058 0.000 2.278 591 L HA 0.221 4.561 4.340 -0.001 0.000 0.287 591 L C -0.794 176.107 176.870 0.052 0.000 1.072 591 L CA -0.414 54.454 54.840 0.048 0.000 0.819 591 L CB 0.996 43.075 42.059 0.033 0.000 1.176 591 L HN 0.148 nan 8.230 nan 0.000 0.435 592 D N 4.933 125.370 120.400 0.061 0.000 2.441 592 D HA 0.158 4.798 4.640 -0.001 0.000 0.221 592 D C 0.375 176.742 176.300 0.112 0.000 1.156 592 D CA -0.069 53.974 54.000 0.071 0.000 0.896 592 D CB 0.718 41.556 40.800 0.064 0.000 1.028 592 D HN 0.375 nan 8.370 nan 0.000 0.509 593 L N 2.447 123.735 121.223 0.109 0.000 2.805 593 L HA 0.177 4.516 4.340 -0.001 0.000 0.237 593 L C 0.338 177.323 176.870 0.192 0.000 1.252 593 L CA -0.156 54.793 54.840 0.183 0.000 1.064 593 L CB -0.138 41.972 42.059 0.085 0.000 1.361 593 L HN 0.180 nan 8.230 nan 0.000 0.474 594 S N 0.169 115.941 115.700 0.119 0.000 2.499 594 S HA 0.457 4.926 4.470 -0.001 0.000 0.275 594 S C 1.046 175.583 174.600 -0.106 0.000 1.257 594 S CA 0.392 58.605 58.200 0.022 0.000 1.050 594 S CB 1.279 64.484 63.200 0.007 0.000 0.937 594 S HN 0.672 nan 8.310 nan 0.000 0.490 595 G N 2.264 110.976 108.800 -0.147 0.000 2.157 595 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.239 595 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.239 595 G C -0.006 174.621 174.900 -0.456 0.000 0.982 595 G CA -0.078 44.848 45.100 -0.290 0.000 0.650 595 G HN 0.712 nan 8.290 nan 0.000 0.527 596 Y N 1.089 121.344 120.300 -0.074 0.000 2.717 596 Y HA 0.266 4.815 4.550 -0.001 0.000 0.250 596 Y C 0.981 176.812 175.900 -0.116 0.000 1.149 596 Y CA -0.480 57.488 58.100 -0.220 0.000 1.211 596 Y CB 0.360 38.721 38.460 -0.164 0.000 1.289 596 Y HN 0.393 nan 8.280 nan 0.000 0.552 597 E N 1.103 121.345 120.200 0.070 0.000 2.481 597 E HA -0.107 4.243 4.350 -0.001 0.000 0.263 597 E C 0.150 176.804 176.600 0.089 0.000 0.992 597 E CA 0.470 56.908 56.400 0.064 0.000 0.938 597 E CB 0.330 30.059 29.700 0.047 0.000 0.933 597 E HN 0.364 nan 8.360 nan 0.000 0.453 598 N N 0.138 118.884 118.700 0.075 0.000 2.900 598 N HA -0.242 4.498 4.740 -0.001 0.000 0.240 598 N C 0.008 175.624 175.510 0.178 0.000 0.953 598 N CA 1.553 54.663 53.050 0.101 0.000 0.950 598 N CB -1.131 37.422 38.487 0.109 0.000 1.102 598 N HN 0.579 nan 8.380 nan 0.000 0.593 599 F N 0.321 120.254 119.950 -0.028 0.000 2.539 599 F HA 0.517 5.044 4.527 -0.001 0.000 0.277 599 F C 0.521 176.275 175.800 -0.078 0.000 0.925 599 F CA 1.085 59.052 58.000 -0.054 0.000 1.193 599 F CB -0.259 38.604 39.000 -0.228 0.000 1.128 599 F HN -0.005 nan 8.300 nan 0.000 0.740 600 A N 2.344 124.921 122.820 -0.405 0.000 2.258 600 A HA 0.615 4.935 4.320 -0.001 0.000 0.316 600 A C -1.062 176.398 177.584 -0.205 0.000 1.279 600 A CA -0.465 51.292 52.037 -0.466 0.000 0.876 600 A CB -0.260 18.454 19.000 -0.476 0.000 1.170 600 A HN 0.203 nan 8.150 nan 0.000 0.520 601 I N 2.429 122.889 120.570 -0.183 0.000 2.339 601 I HA 0.235 4.405 4.170 -0.001 0.000 0.290 601 I C -0.098 175.967 176.117 -0.086 0.000 0.994 601 I CA -0.738 60.502 61.300 -0.100 0.000 1.191 601 I CB 1.271 39.218 38.000 -0.088 0.000 1.343 601 I HN 0.573 nan 8.210 nan 0.000 0.458 602 D N 5.299 125.670 120.400 -0.049 0.000 2.383 602 D HA 0.074 4.713 4.640 -0.001 0.000 0.252 602 D C 0.195 176.482 176.300 -0.022 0.000 1.166 602 D CA 0.429 54.411 54.000 -0.030 0.000 0.879 602 D CB 1.629 42.426 40.800 -0.005 0.000 1.164 602 D HN 0.332 nan 8.370 nan 0.000 0.462 603 V N 3.208 123.105 119.914 -0.027 0.000 3.199 603 V HA -0.003 4.116 4.120 -0.001 0.000 0.331 603 V C 1.370 177.473 176.094 0.015 0.000 1.446 603 V CA 0.134 62.419 62.300 -0.025 0.000 1.120 603 V CB 0.156 31.919 31.823 -0.099 0.000 1.051 603 V HN 0.543 nan 8.190 nan 0.000 0.495 604 S N 1.205 116.914 115.700 0.015 0.000 2.423 604 S HA -0.059 4.410 4.470 -0.001 0.000 0.231 604 S C 1.491 176.107 174.600 0.028 0.000 1.014 604 S CA 1.373 59.581 58.200 0.014 0.000 0.965 604 S CB -0.171 63.037 63.200 0.015 0.000 0.785 604 S HN 0.689 nan 8.310 nan 0.000 0.495 605 N N 0.094 118.825 118.700 0.051 0.000 2.280 605 N HA 0.137 4.876 4.740 -0.001 0.000 0.192 605 N C -0.155 175.391 175.510 0.061 0.000 1.109 605 N CA -0.080 52.993 53.050 0.038 0.000 0.855 605 N CB -0.032 38.474 38.487 0.031 0.000 0.974 605 N HN 0.456 nan 8.380 nan 0.000 0.482 606 Y N 3.127 123.407 120.300 -0.034 0.000 2.717 606 Y HA -0.136 4.414 4.550 -0.001 0.000 0.330 606 Y C 1.671 177.544 175.900 -0.045 0.000 1.217 606 Y CA -0.128 57.948 58.100 -0.041 0.000 1.506 606 Y CB 0.580 39.005 38.460 -0.059 0.000 1.268 606 Y HN 0.128 nan 8.280 nan 0.000 0.561 607 N N 1.958 120.383 118.700 -0.458 0.000 2.171 607 N HA -0.148 4.591 4.740 -0.001 0.000 0.184 607 N C -0.247 175.160 175.510 -0.172 0.000 1.021 607 N CA 1.223 54.113 53.050 -0.266 0.000 0.854 607 N CB -0.163 38.175 38.487 -0.248 0.000 0.994 607 N HN 0.581 nan 8.380 nan 0.000 0.426 608 D N 0.491 120.728 120.400 -0.271 0.000 2.473 608 D HA 0.105 4.745 4.640 -0.001 0.000 0.226 608 D C 0.534 176.928 176.300 0.157 0.000 1.089 608 D CA -0.346 53.664 54.000 0.016 0.000 0.883 608 D CB 1.569 42.404 40.800 0.060 0.000 1.029 608 D HN -0.076 nan 8.370 nan 0.000 0.517 609 V N 3.506 123.444 119.914 0.039 0.000 2.594 609 V HA -0.190 3.930 4.120 -0.001 0.000 0.253 609 V C 1.922 177.768 176.094 -0.413 0.000 1.069 609 V CA 1.859 64.051 62.300 -0.179 0.000 1.082 609 V CB 0.023 31.702 31.823 -0.239 0.000 0.680 609 V HN 0.442 nan 8.190 nan 0.000 0.469 610 S N -0.385 115.249 115.700 -0.109 0.000 2.368 610 S HA -0.185 4.285 4.470 -0.001 0.000 0.224 610 S C 1.731 176.399 174.600 0.114 0.000 1.029 610 S CA 1.670 59.893 58.200 0.039 0.000 0.988 610 S CB -0.214 63.075 63.200 0.149 0.000 0.838 610 S HN 0.747 nan 8.310 nan 0.000 0.462 611 E N 1.124 121.415 120.200 0.153 0.000 2.058 611 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 611 E C 2.003 178.620 176.600 0.028 0.000 0.997 611 E CA 1.125 57.608 56.400 0.139 0.000 0.801 611 E CB -0.345 29.480 29.700 0.209 0.000 0.746 611 E HN 0.393 nan 8.360 nan 0.000 0.450 612 L N 0.096 121.274 121.223 -0.075 0.000 2.089 612 L HA -0.242 4.097 4.340 -0.001 0.000 0.213 612 L C 2.358 179.254 176.870 0.044 0.000 1.079 612 L CA 1.052 55.798 54.840 -0.156 0.000 0.758 612 L CB -0.539 41.362 42.059 -0.264 0.000 0.891 612 L HN 0.146 nan 8.230 nan 0.000 0.433 613 F N -0.075 119.963 119.950 0.148 0.000 2.084 613 F HA -0.166 4.360 4.527 -0.001 0.000 0.296 613 F C 2.438 178.377 175.800 0.232 0.000 1.111 613 F CA 0.798 58.969 58.000 0.285 0.000 1.224 613 F CB -1.109 38.106 39.000 0.359 0.000 0.991 613 F HN -0.089 nan 8.300 nan 0.000 0.471 614 L N 0.306 121.739 121.223 0.350 0.000 2.103 614 L HA -0.242 4.098 4.340 -0.001 0.000 0.215 614 L C 2.096 179.060 176.870 0.157 0.000 1.080 614 L CA 1.706 56.675 54.840 0.215 0.000 0.764 614 L CB -0.714 41.447 42.059 0.169 0.000 0.890 614 L HN 0.276 nan 8.230 nan 0.000 0.435 615 I N -5.024 115.624 120.570 0.130 0.000 3.875 615 I HA 0.154 4.323 4.170 -0.001 0.000 0.329 615 I C 0.459 176.647 176.117 0.118 0.000 1.295 615 I CA -0.136 61.212 61.300 0.080 0.000 1.129 615 I CB 0.299 38.302 38.000 0.005 0.000 1.008 615 I HN -0.091 nan 8.210 nan 0.000 0.413 616 S N 1.821 117.647 115.700 0.210 0.000 2.480 616 S HA 0.247 4.716 4.470 -0.001 0.000 0.286 616 S C 0.479 175.238 174.600 0.266 0.000 1.180 616 S CA -0.554 57.786 58.200 0.232 0.000 1.075 616 S CB 1.342 64.705 63.200 0.272 0.000 0.996 616 S HN 0.296 nan 8.310 nan 0.000 0.487 617 D N 0.873 121.394 120.400 0.202 0.000 2.249 617 D HA 0.053 4.692 4.640 -0.001 0.000 0.205 617 D C 0.866 177.301 176.300 0.224 0.000 0.962 617 D CA 0.772 54.890 54.000 0.197 0.000 0.860 617 D CB 0.278 41.199 40.800 0.202 0.000 0.955 617 D HN 0.663 nan 8.370 nan 0.000 0.505 618 C N -1.370 118.049 119.300 0.199 0.000 3.295 618 C HA 0.696 5.155 4.460 -0.001 0.000 0.341 618 C C -1.641 173.310 174.990 -0.065 0.000 1.418 618 C CA -1.150 57.975 59.018 0.178 0.000 1.240 618 C CB 1.137 28.984 27.740 0.179 0.000 1.562 618 C HN 0.105 nan 8.230 nan 0.000 0.457 619 L N 2.132 123.214 121.223 -0.235 0.000 2.406 619 L HA 0.671 5.010 4.340 -0.001 0.000 0.272 619 L C -0.972 175.737 176.870 -0.268 0.000 0.980 619 L CA -0.741 53.834 54.840 -0.443 0.000 0.831 619 L CB 1.421 42.850 42.059 -1.051 0.000 1.253 619 L HN 0.774 nan 8.230 nan 0.000 0.406 620 I N 3.909 124.393 120.570 -0.142 0.000 2.331 620 I HA 0.399 4.568 4.170 -0.001 0.000 0.292 620 I C 0.274 176.425 176.117 0.056 0.000 0.998 620 I CA 0.123 61.386 61.300 -0.062 0.000 1.267 620 I CB 1.859 39.810 38.000 -0.082 0.000 1.386 620 I HN 0.591 nan 8.210 nan 0.000 0.476 621 T N 2.755 117.272 114.554 -0.063 0.000 2.584 621 T HA 0.412 4.762 4.350 -0.001 0.000 0.273 621 T C -0.990 173.729 174.700 0.032 0.000 0.978 621 T CA 0.095 62.197 62.100 0.002 0.000 1.159 621 T CB 1.323 70.143 68.868 -0.079 0.000 1.556 621 T HN 0.783 nan 8.240 nan 0.000 0.472 622 D N -1.141 119.236 120.400 -0.039 0.000 2.474 622 D HA 0.153 4.793 4.640 -0.001 0.000 0.108 622 D C -0.644 175.468 176.300 -0.313 0.000 1.491 622 D CA 0.016 53.840 54.000 -0.294 0.000 1.401 622 D CB 0.142 40.449 40.800 -0.821 0.000 2.273 622 D HN 0.562 nan 8.370 nan 0.000 0.229 623 Y N 0.770 121.125 120.300 0.092 0.000 2.638 623 Y HA 0.711 5.261 4.550 -0.001 0.000 0.367 623 Y C -0.121 175.804 175.900 0.041 0.000 1.001 623 Y CA -0.973 57.151 58.100 0.039 0.000 1.133 623 Y CB 1.373 39.790 38.460 -0.072 0.000 1.199 623 Y HN 0.060 nan 8.280 nan 0.000 0.642 624 S N 0.122 115.915 115.700 0.155 0.000 2.542 624 S HA 0.261 4.731 4.470 -0.001 0.000 0.293 624 S C 0.951 175.660 174.600 0.181 0.000 1.089 624 S CA -0.441 57.852 58.200 0.156 0.000 0.961 624 S CB 1.742 65.016 63.200 0.124 0.000 1.062 624 S HN 0.455 nan 8.310 nan 0.000 0.483 625 S N 2.506 118.374 115.700 0.281 0.000 2.555 625 S HA -0.072 4.397 4.470 -0.001 0.000 0.230 625 S C 1.653 176.504 174.600 0.417 0.000 0.978 625 S CA 1.245 59.717 58.200 0.454 0.000 0.934 625 S CB -0.671 62.776 63.200 0.411 0.000 0.766 625 S HN 0.972 nan 8.310 nan 0.000 0.533 626 V N 1.007 121.083 119.914 0.270 0.000 3.129 626 V HA 0.023 4.143 4.120 -0.001 0.000 0.259 626 V C 2.177 178.341 176.094 0.117 0.000 1.116 626 V CA 1.301 63.763 62.300 0.269 0.000 1.127 626 V CB -1.158 30.872 31.823 0.346 0.000 0.742 626 V HN 0.724 nan 8.190 nan 0.000 0.474 627 M N -0.883 118.721 119.600 0.007 0.000 2.202 627 M HA -0.064 4.415 4.480 -0.001 0.000 0.262 627 M C 1.901 178.245 176.300 0.074 0.000 1.063 627 M CA 2.173 57.426 55.300 -0.077 0.000 1.097 627 M CB -1.056 31.443 32.600 -0.170 0.000 1.382 627 M HN 0.302 nan 8.290 nan 0.000 0.413 628 F N 1.526 121.636 119.950 0.267 0.000 2.558 628 F HA -0.008 4.519 4.527 -0.001 0.000 0.298 628 F C 1.892 177.812 175.800 0.200 0.000 1.119 628 F CA 0.818 58.946 58.000 0.213 0.000 1.451 628 F CB -0.494 38.543 39.000 0.062 0.000 1.091 628 F HN 0.246 nan 8.300 nan 0.000 0.563 629 D N -1.309 119.287 120.400 0.326 0.000 2.201 629 D HA -0.149 4.491 4.640 -0.001 0.000 0.209 629 D C 1.936 178.277 176.300 0.068 0.000 0.961 629 D CA 0.836 54.985 54.000 0.247 0.000 0.861 629 D CB -0.709 40.292 40.800 0.334 0.000 0.997 629 D HN 0.232 nan 8.370 nan 0.000 0.486 630 Y N 2.321 122.421 120.300 -0.333 0.000 2.274 630 Y HA -0.090 4.460 4.550 -0.001 0.000 0.290 630 Y C 2.320 178.171 175.900 -0.080 0.000 1.145 630 Y CA 1.544 59.356 58.100 -0.479 0.000 1.203 630 Y CB -0.477 37.573 38.460 -0.683 0.000 0.984 630 Y HN -0.034 nan 8.280 nan 0.000 0.533 631 G N 0.287 109.192 108.800 0.175 0.000 2.485 631 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.221 631 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.221 631 G C 1.705 176.777 174.900 0.286 0.000 1.115 631 G CA 1.244 46.547 45.100 0.340 0.000 0.751 631 G HN 0.523 nan 8.290 nan 0.000 0.567 632 I N 0.184 120.876 120.570 0.203 0.000 2.361 632 I HA -0.122 4.047 4.170 -0.001 0.000 0.251 632 I C 2.285 178.485 176.117 0.138 0.000 1.133 632 I CA 0.720 62.182 61.300 0.269 0.000 1.413 632 I CB -0.092 38.011 38.000 0.173 0.000 1.073 632 I HN 0.149 nan 8.210 nan 0.000 0.424 633 L N 0.283 121.460 121.223 -0.078 0.000 2.552 633 L HA -0.020 4.319 4.340 -0.001 0.000 0.227 633 L C 0.756 177.526 176.870 -0.166 0.000 1.146 633 L CA 0.311 55.047 54.840 -0.172 0.000 0.858 633 L CB -0.414 41.415 42.059 -0.382 0.000 0.969 633 L HN 0.172 nan 8.230 nan 0.000 0.451 634 K N 0.448 120.782 120.400 -0.109 0.000 3.035 634 K HA -0.217 4.102 4.320 -0.001 0.000 0.262 634 K C 0.096 176.642 176.600 -0.090 0.000 1.024 634 K CA 0.530 56.764 56.287 -0.088 0.000 0.748 634 K CB -1.002 31.388 32.500 -0.184 0.000 1.247 634 K HN 0.281 nan 8.250 nan 0.000 0.482 635 R N -0.052 120.364 120.500 -0.139 0.000 2.691 635 R HA 0.409 4.749 4.340 -0.001 0.000 0.259 635 R C -2.449 173.847 176.300 -0.007 0.000 1.048 635 R CA -2.062 53.997 56.100 -0.067 0.000 1.086 635 R CB 0.610 30.857 30.300 -0.089 0.000 1.166 635 R HN -0.131 nan 8.270 nan 0.000 0.526 636 P HA 0.118 nan 4.420 nan 0.000 0.275 636 P C -1.355 175.822 177.300 -0.205 0.000 1.228 636 P CA -0.286 62.730 63.100 -0.139 0.000 0.786 636 P CB 0.797 32.422 31.700 -0.126 0.000 0.927 637 Q N 1.407 120.911 119.800 -0.493 0.000 2.375 637 Q HA 0.559 4.898 4.340 -0.001 0.000 0.271 637 Q C -1.117 174.277 176.000 -1.010 0.000 1.074 637 Q CA -0.493 54.940 55.803 -0.618 0.000 0.808 637 Q CB 1.852 30.247 28.738 -0.572 0.000 1.327 637 Q HN 0.359 nan 8.270 nan 0.000 0.441 638 F N 0.956 120.487 119.950 -0.699 0.000 2.522 638 F HA 0.553 5.079 4.527 -0.001 0.000 0.324 638 F C -0.534 174.805 175.800 -0.769 0.000 1.077 638 F CA -0.813 56.883 58.000 -0.507 0.000 0.944 638 F CB 1.241 40.101 39.000 -0.235 0.000 1.175 638 F HN 0.393 nan 8.300 nan 0.000 0.468 639 F N 2.792 122.847 119.950 0.175 0.000 2.430 639 F HA 0.264 4.791 4.527 -0.001 0.000 0.362 639 F C -0.445 175.510 175.800 0.259 0.000 1.103 639 F CA -0.774 57.295 58.000 0.115 0.000 1.045 639 F CB 0.982 39.967 39.000 -0.025 0.000 1.276 639 F HN 0.363 nan 8.300 nan 0.000 0.444 640 F N 3.561 123.606 119.950 0.160 0.000 2.499 640 F HA 0.570 5.096 4.527 -0.001 0.000 0.353 640 F C 0.418 176.310 175.800 0.154 0.000 1.196 640 F CA -0.603 57.498 58.000 0.169 0.000 1.244 640 F CB 0.224 39.265 39.000 0.067 0.000 1.577 640 F HN 0.515 nan 8.300 nan 0.000 0.614 641 A N 5.429 128.295 122.820 0.077 0.000 3.197 641 A HA 0.092 4.411 4.320 -0.001 0.000 0.263 641 A C 0.970 178.446 177.584 -0.181 0.000 1.524 641 A CA -0.543 51.391 52.037 -0.172 0.000 1.176 641 A CB -1.304 17.739 19.000 0.071 0.000 1.096 641 A HN 0.959 nan 8.150 nan 0.000 0.655 642 Y N 0.175 120.271 120.300 -0.339 0.000 2.219 642 Y HA -0.263 4.287 4.550 -0.001 0.000 0.283 642 Y C 0.902 176.775 175.900 -0.046 0.000 1.191 642 Y CA 1.198 59.199 58.100 -0.165 0.000 1.199 642 Y CB -0.701 37.583 38.460 -0.293 0.000 0.972 642 Y HN 0.514 nan 8.280 nan 0.000 0.527 643 D N 0.070 120.176 120.400 -0.490 0.000 2.894 643 D HA 0.073 4.712 4.640 -0.001 0.000 0.248 643 D C 1.163 177.406 176.300 -0.095 0.000 1.291 643 D CA -0.275 53.595 54.000 -0.216 0.000 0.840 643 D CB -0.795 39.840 40.800 -0.275 0.000 1.044 643 D HN 0.581 nan 8.370 nan 0.000 0.484 644 I N 0.160 120.704 120.570 -0.042 0.000 2.546 644 I HA -0.219 3.951 4.170 -0.001 0.000 0.255 644 I C 0.717 176.820 176.117 -0.023 0.000 1.163 644 I CA 1.134 62.417 61.300 -0.028 0.000 1.457 644 I CB 0.334 38.357 38.000 0.039 0.000 1.092 644 I HN -0.138 nan 8.210 nan 0.000 0.434 645 D N 0.792 121.192 120.400 0.001 0.000 2.097 645 D HA -0.191 4.448 4.640 -0.001 0.000 0.197 645 D C 2.056 178.348 176.300 -0.014 0.000 0.984 645 D CA 1.156 55.154 54.000 -0.003 0.000 0.826 645 D CB -0.117 40.690 40.800 0.012 0.000 0.973 645 D HN 0.232 nan 8.370 nan 0.000 0.460 646 K N -0.075 120.326 120.400 0.002 0.000 2.074 646 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 646 K C 0.513 177.083 176.600 -0.050 0.000 1.048 646 K CA 0.805 57.082 56.287 -0.016 0.000 0.926 646 K CB -0.392 32.113 32.500 0.009 0.000 0.713 646 K HN 0.224 nan 8.250 nan 0.000 0.444 647 Y N 2.533 122.700 120.300 -0.222 0.000 2.790 647 Y HA -0.092 4.457 4.550 -0.001 0.000 0.348 647 Y C -0.219 175.499 175.900 -0.303 0.000 1.183 647 Y CA 0.266 58.177 58.100 -0.314 0.000 2.002 647 Y CB -1.122 37.038 38.460 -0.500 0.000 2.086 647 Y HN 0.209 nan 8.280 nan 0.000 0.412 648 D N -0.409 119.882 120.400 -0.181 0.000 3.079 648 D HA -0.319 4.320 4.640 -0.001 0.000 0.214 648 D C 1.010 177.228 176.300 -0.138 0.000 1.145 648 D CA 1.253 55.147 54.000 -0.178 0.000 0.958 648 D CB -0.747 39.915 40.800 -0.230 0.000 1.117 648 D HN 0.651 nan 8.370 nan 0.000 0.416 649 K N -2.851 117.484 120.400 -0.109 0.000 10.650 649 K HA -0.248 4.071 4.320 -0.001 0.000 0.497 649 K C 1.188 177.734 176.600 -0.091 0.000 0.451 649 K CA 2.100 58.338 56.287 -0.080 0.000 1.788 649 K CB -1.847 30.616 32.500 -0.063 0.000 0.796 649 K HN 0.278 nan 8.250 nan 0.000 1.210 650 G N 2.090 110.836 108.800 -0.090 0.000 3.949 650 G HA2 0.413 4.373 3.960 -0.001 0.000 0.295 650 G HA3 0.413 4.373 3.960 -0.001 0.000 0.295 650 G C 0.087 174.912 174.900 -0.125 0.000 1.286 650 G CA -0.104 44.946 45.100 -0.083 0.000 1.171 650 G HN 0.364 nan 8.290 nan 0.000 0.586 651 L N -0.703 120.394 121.223 -0.210 0.000 2.640 651 L HA 0.206 4.545 4.340 -0.001 0.000 0.280 651 L C 0.830 177.535 176.870 -0.274 0.000 1.229 651 L CA 0.218 54.882 54.840 -0.293 0.000 0.919 651 L CB 0.474 42.253 42.059 -0.467 0.000 1.168 651 L HN 0.204 nan 8.230 nan 0.000 0.496 652 R N 3.630 124.022 120.500 -0.180 0.000 2.509 652 R HA 0.183 4.523 4.340 -0.001 0.000 0.300 652 R C 1.505 177.753 176.300 -0.087 0.000 0.985 652 R CA 0.393 56.439 56.100 -0.090 0.000 1.092 652 R CB 0.555 30.830 30.300 -0.041 0.000 1.237 652 R HN 0.950 nan 8.270 nan 0.000 0.546 653 G N 0.651 109.356 108.800 -0.158 0.000 2.807 653 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.207 653 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.207 653 G C -0.028 174.956 174.900 0.140 0.000 1.151 653 G CA 0.414 45.461 45.100 -0.088 0.000 0.800 653 G HN 0.025 nan 8.290 nan 0.000 0.523 654 F N -1.741 118.134 119.950 -0.124 0.000 2.523 654 F HA 0.547 5.074 4.527 -0.001 0.000 0.329 654 F C 0.686 176.457 175.800 -0.049 0.000 1.061 654 F CA -2.433 55.525 58.000 -0.070 0.000 0.967 654 F CB 1.320 40.367 39.000 0.079 0.000 1.218 654 F HN -0.066 nan 8.300 nan 0.000 0.480 655 Y N 0.301 120.806 120.300 0.341 0.000 2.397 655 Y HA 0.050 4.599 4.550 -0.001 0.000 0.292 655 Y C 0.989 177.098 175.900 0.349 0.000 1.115 655 Y CA 0.462 58.716 58.100 0.255 0.000 1.208 655 Y CB -0.158 38.406 38.460 0.173 0.000 1.046 655 Y HN 0.438 nan 8.280 nan 0.000 0.552 656 M N -1.224 118.719 119.600 0.572 0.000 2.513 656 M HA 0.397 4.877 4.480 -0.001 0.000 0.291 656 M C -0.222 176.302 176.300 0.374 0.000 1.190 656 M CA -0.863 54.708 55.300 0.452 0.000 0.960 656 M CB 0.563 33.397 32.600 0.390 0.000 1.517 656 M HN -0.190 nan 8.290 nan 0.000 0.499 657 N N 0.616 119.484 118.700 0.280 0.000 2.555 657 N HA 0.088 4.827 4.740 -0.001 0.000 0.244 657 N C -0.295 175.346 175.510 0.219 0.000 1.114 657 N CA -0.106 53.078 53.050 0.224 0.000 0.963 657 N CB -0.233 38.344 38.487 0.150 0.000 1.276 657 N HN 0.806 nan 8.380 nan 0.000 0.510 658 Y N 3.180 123.582 120.300 0.171 0.000 2.274 658 Y HA -0.119 4.430 4.550 -0.001 0.000 0.290 658 Y C 1.678 177.596 175.900 0.030 0.000 1.145 658 Y CA 1.387 59.570 58.100 0.139 0.000 1.203 658 Y CB 0.227 38.867 38.460 0.300 0.000 0.984 658 Y HN 0.499 nan 8.280 nan 0.000 0.533 659 M N -0.192 119.524 119.600 0.194 0.000 2.659 659 M HA -0.011 4.469 4.480 -0.001 0.000 0.243 659 M C 1.322 177.621 176.300 -0.001 0.000 1.111 659 M CA 1.185 56.548 55.300 0.105 0.000 1.070 659 M CB 0.019 32.688 32.600 0.115 0.000 1.525 659 M HN 0.338 nan 8.290 nan 0.000 0.517 660 E N -0.983 119.205 120.200 -0.020 0.000 3.203 660 E HA 0.014 4.364 4.350 -0.001 0.000 0.200 660 E C -0.246 176.342 176.600 -0.020 0.000 1.089 660 E CA 0.423 56.819 56.400 -0.007 0.000 1.430 660 E CB 0.536 30.257 29.700 0.034 0.000 1.328 660 E HN 0.386 nan 8.360 nan 0.000 0.580 661 D N 2.084 122.488 120.400 0.006 0.000 3.058 661 D HA 0.139 4.778 4.640 -0.001 0.000 0.272 661 D C 0.175 176.509 176.300 0.057 0.000 1.350 661 D CA -0.226 53.813 54.000 0.066 0.000 0.863 661 D CB -0.362 40.524 40.800 0.143 0.000 1.064 661 D HN 0.181 nan 8.370 nan 0.000 0.488 662 L N -3.436 117.670 121.223 -0.196 0.000 2.334 662 L HA 0.721 5.061 4.340 -0.001 0.000 0.270 662 L C -2.121 174.512 176.870 -0.395 0.000 1.018 662 L CA -2.342 52.224 54.840 -0.457 0.000 0.811 662 L CB 1.884 43.308 42.059 -1.058 0.000 1.271 662 L HN -0.356 nan 8.230 nan 0.000 0.443 663 P HA 0.238 nan 4.420 nan 0.000 0.255 663 P C 0.183 177.320 177.300 -0.273 0.000 1.357 663 P CA 0.163 63.077 63.100 -0.311 0.000 0.839 663 P CB 0.436 31.822 31.700 -0.523 0.000 1.356 664 G N -0.177 108.483 108.800 -0.234 0.000 2.749 664 G HA2 0.590 4.550 3.960 -0.001 0.000 0.300 664 G HA3 0.590 4.550 3.960 -0.001 0.000 0.300 664 G C -3.441 171.234 174.900 -0.375 0.000 1.352 664 G CA -1.535 43.244 45.100 -0.535 0.000 0.789 664 G HN -0.284 nan 8.290 nan 0.000 0.509 665 P HA 0.492 nan 4.420 nan 0.000 0.284 665 P C -0.455 176.865 177.300 0.033 0.000 1.258 665 P CA -0.500 62.525 63.100 -0.126 0.000 0.824 665 P CB 1.341 33.005 31.700 -0.061 0.000 1.038 666 I N 2.378 122.915 120.570 -0.054 0.000 2.365 666 I HA 0.285 4.454 4.170 -0.001 0.000 0.291 666 I C -0.354 175.730 176.117 -0.054 0.000 1.004 666 I CA -0.431 60.911 61.300 0.070 0.000 1.311 666 I CB 0.358 38.409 38.000 0.086 0.000 1.401 666 I HN 0.292 nan 8.210 nan 0.000 0.491 667 Y N 2.816 123.272 120.300 0.259 0.000 2.409 667 Y HA 0.229 4.779 4.550 -0.001 0.000 0.343 667 Y C 1.171 177.274 175.900 0.338 0.000 0.973 667 Y CA -0.655 57.591 58.100 0.244 0.000 1.064 667 Y CB 2.177 40.738 38.460 0.169 0.000 1.207 667 Y HN 0.611 nan 8.280 nan 0.000 0.452 668 T N -2.548 112.259 114.554 0.421 0.000 3.022 668 T HA 0.094 4.444 4.350 -0.001 0.000 0.250 668 T C 0.175 175.138 174.700 0.439 0.000 1.060 668 T CA -0.025 62.300 62.100 0.375 0.000 1.013 668 T CB 0.398 69.406 68.868 0.234 0.000 0.982 668 T HN 0.561 nan 8.240 nan 0.000 0.508 669 E N 2.022 122.443 120.200 0.368 0.000 2.238 669 E HA 0.313 4.663 4.350 -0.001 0.000 0.267 669 E C -2.634 173.888 176.600 -0.130 0.000 0.887 669 E CA -2.263 54.243 56.400 0.177 0.000 0.769 669 E CB 2.662 32.467 29.700 0.175 0.000 1.187 669 E HN -0.063 nan 8.360 nan 0.000 0.416 670 P HA 0.082 nan 4.420 nan 0.000 0.245 670 P C 0.549 177.367 177.300 -0.804 0.000 1.203 670 P CA 0.415 62.908 63.100 -1.011 0.000 0.792 670 P CB -0.014 30.982 31.700 -1.173 0.000 0.997 671 Y N 0.430 120.593 120.300 -0.228 0.000 2.263 671 Y HA 0.100 4.650 4.550 -0.001 0.000 0.292 671 Y C 2.756 178.533 175.900 -0.206 0.000 1.130 671 Y CA 1.375 59.367 58.100 -0.181 0.000 1.179 671 Y CB -1.693 36.715 38.460 -0.087 0.000 0.998 671 Y HN -0.036 nan 8.280 nan 0.000 0.532 672 G N -0.019 108.723 108.800 -0.097 0.000 2.403 672 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.216 672 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.216 672 G C 1.737 176.276 174.900 -0.602 0.000 1.154 672 G CA 0.441 45.443 45.100 -0.163 0.000 0.784 672 G HN 0.346 nan 8.290 nan 0.000 0.538 673 L N 0.634 121.270 121.223 -0.979 0.000 1.989 673 L HA -0.136 4.204 4.340 -0.001 0.000 0.211 673 L C 3.210 179.612 176.870 -0.779 0.000 1.071 673 L CA 1.970 56.096 54.840 -1.190 0.000 0.749 673 L CB -0.512 40.941 42.059 -1.011 0.000 0.890 673 L HN 0.327 nan 8.230 nan 0.000 0.431 674 A N -0.052 122.434 122.820 -0.558 0.000 1.865 674 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 674 A C 2.149 179.586 177.584 -0.244 0.000 1.191 674 A CA 1.769 53.586 52.037 -0.367 0.000 0.623 674 A CB -0.476 18.385 19.000 -0.230 0.000 0.826 674 A HN 0.372 nan 8.150 nan 0.000 0.444 675 K N -0.299 119.995 120.400 -0.176 0.000 2.152 675 K HA -0.197 4.123 4.320 -0.001 0.000 0.206 675 K C 1.856 178.409 176.600 -0.078 0.000 1.048 675 K CA 1.759 57.994 56.287 -0.086 0.000 0.933 675 K CB -0.297 32.181 32.500 -0.037 0.000 0.721 675 K HN 0.716 nan 8.250 nan 0.000 0.447 676 E N 0.724 120.837 120.200 -0.145 0.000 2.046 676 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 676 E C 1.759 178.308 176.600 -0.084 0.000 0.982 676 E CA 0.364 56.734 56.400 -0.050 0.000 0.800 676 E CB -0.085 29.617 29.700 0.005 0.000 0.756 676 E HN -0.054 nan 8.360 nan 0.000 0.449 677 L N 1.164 122.192 121.223 -0.325 0.000 2.270 677 L HA -0.198 4.142 4.340 -0.001 0.000 0.217 677 L C 2.014 178.855 176.870 -0.048 0.000 1.107 677 L CA 1.568 56.198 54.840 -0.350 0.000 0.772 677 L CB -0.898 40.828 42.059 -0.555 0.000 0.902 677 L HN 0.095 nan 8.230 nan 0.000 0.439 678 K N -0.102 120.305 120.400 0.013 0.000 2.044 678 K HA -0.147 4.173 4.320 -0.001 0.000 0.210 678 K C 0.981 177.672 176.600 0.152 0.000 1.049 678 K CA 1.174 57.529 56.287 0.113 0.000 0.927 678 K CB -0.102 32.428 32.500 0.050 0.000 0.713 678 K HN 0.157 nan 8.250 nan 0.000 0.443 679 N N 0.686 119.458 118.700 0.121 0.000 2.936 679 N HA 0.088 4.828 4.740 -0.001 0.000 0.243 679 N C 0.436 176.040 175.510 0.157 0.000 1.149 679 N CA -0.035 53.089 53.050 0.124 0.000 0.914 679 N CB 0.201 38.743 38.487 0.092 0.000 1.179 679 N HN 0.082 nan 8.380 nan 0.000 0.502 680 L N 1.039 122.377 121.223 0.193 0.000 2.021 680 L HA -0.247 4.092 4.340 -0.001 0.000 0.215 680 L C 0.829 177.795 176.870 0.160 0.000 1.074 680 L CA 1.873 56.835 54.840 0.204 0.000 0.760 680 L CB -0.113 42.078 42.059 0.220 0.000 0.889 680 L HN 0.452 nan 8.230 nan 0.000 0.433 681 D N -0.741 119.733 120.400 0.123 0.000 2.218 681 D HA -0.227 4.413 4.640 -0.001 0.000 0.204 681 D C 2.095 178.450 176.300 0.092 0.000 0.976 681 D CA 1.032 55.088 54.000 0.093 0.000 0.853 681 D CB -0.013 40.828 40.800 0.069 0.000 0.939 681 D HN 0.251 nan 8.370 nan 0.000 0.481 682 K N 0.488 120.951 120.400 0.105 0.000 2.155 682 K HA -0.075 4.245 4.320 -0.001 0.000 0.203 682 K C 1.521 178.199 176.600 0.131 0.000 1.052 682 K CA 0.779 57.126 56.287 0.100 0.000 0.948 682 K CB 0.230 32.789 32.500 0.098 0.000 0.728 682 K HN 0.021 nan 8.250 nan 0.000 0.448 683 V N 0.835 120.862 119.914 0.187 0.000 2.446 683 V HA -0.141 3.979 4.120 -0.001 0.000 0.244 683 V C 2.401 178.627 176.094 0.220 0.000 1.039 683 V CA 1.621 64.082 62.300 0.269 0.000 1.045 683 V CB -0.676 31.333 31.823 0.311 0.000 0.681 683 V HN 0.352 nan 8.190 nan 0.000 0.459 684 Q N 0.626 120.512 119.800 0.144 0.000 2.152 684 Q HA -0.256 4.084 4.340 -0.001 0.000 0.206 684 Q C 2.178 178.231 176.000 0.088 0.000 0.985 684 Q CA 2.086 57.949 55.803 0.100 0.000 0.863 684 Q CB -0.281 28.503 28.738 0.078 0.000 0.904 684 Q HN 0.719 nan 8.270 nan 0.000 0.422 685 Q N -0.874 118.971 119.800 0.076 0.000 2.165 685 Q HA -0.074 4.266 4.340 -0.001 0.000 0.197 685 Q C 1.953 177.959 176.000 0.010 0.000 0.952 685 Q CA 0.988 56.815 55.803 0.040 0.000 0.848 685 Q CB -0.031 28.726 28.738 0.031 0.000 0.931 685 Q HN 0.510 nan 8.270 nan 0.000 0.470 686 Q N -0.520 119.279 119.800 -0.002 0.000 2.364 686 Q HA -0.145 4.195 4.340 -0.001 0.000 0.207 686 Q C 0.385 176.183 176.000 -0.336 0.000 0.970 686 Q CA 1.130 56.841 55.803 -0.154 0.000 0.888 686 Q CB 0.325 28.963 28.738 -0.166 0.000 0.951 686 Q HN 0.446 nan 8.270 nan 0.000 0.469 687 Y N -2.030 118.264 120.300 -0.010 0.000 2.448 687 Y HA 0.063 4.613 4.550 -0.001 0.000 0.257 687 Y C 1.860 177.749 175.900 -0.019 0.000 1.089 687 Y CA -0.194 57.889 58.100 -0.028 0.000 1.245 687 Y CB 0.592 39.010 38.460 -0.070 0.000 1.282 687 Y HN 0.066 nan 8.280 nan 0.000 0.529 688 Q N 1.338 121.204 119.800 0.110 0.000 2.156 688 Q HA -0.264 4.075 4.340 -0.001 0.000 0.211 688 Q C 1.847 177.889 176.000 0.070 0.000 0.995 688 Q CA 2.320 58.165 55.803 0.070 0.000 0.877 688 Q CB -0.026 28.734 28.738 0.037 0.000 0.920 688 Q HN 0.340 nan 8.270 nan 0.000 0.416 689 E N 0.026 120.256 120.200 0.051 0.000 2.086 689 E HA -0.228 4.121 4.350 -0.001 0.000 0.200 689 E C 1.855 178.506 176.600 0.085 0.000 1.012 689 E CA 1.595 58.024 56.400 0.047 0.000 0.812 689 E CB -0.083 29.625 29.700 0.012 0.000 0.743 689 E HN 0.467 nan 8.360 nan 0.000 0.453 690 K N -0.018 120.456 120.400 0.123 0.000 2.186 690 K HA 0.087 4.406 4.320 -0.001 0.000 0.202 690 K C 2.313 179.013 176.600 0.166 0.000 1.052 690 K CA 0.274 56.650 56.287 0.149 0.000 0.965 690 K CB 0.057 32.664 32.500 0.179 0.000 0.746 690 K HN 0.087 nan 8.250 nan 0.000 0.457 691 I N 1.684 122.338 120.570 0.139 0.000 2.264 691 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 691 I C 1.539 177.789 176.117 0.221 0.000 1.111 691 I CA 1.195 62.581 61.300 0.143 0.000 1.382 691 I CB -0.245 37.799 38.000 0.074 0.000 1.060 691 I HN 0.132 nan 8.210 nan 0.000 0.418 692 D N 0.896 121.393 120.400 0.163 0.000 2.194 692 D HA -0.041 4.598 4.640 -0.001 0.000 0.204 692 D C 2.273 178.704 176.300 0.220 0.000 0.964 692 D CA 1.280 55.380 54.000 0.166 0.000 0.846 692 D CB 0.021 40.873 40.800 0.086 0.000 0.962 692 D HN 0.304 nan 8.370 nan 0.000 0.490 693 A N 0.709 123.644 122.820 0.193 0.000 1.858 693 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 693 A C 2.111 179.828 177.584 0.222 0.000 1.190 693 A CA 0.966 53.103 52.037 0.166 0.000 0.617 693 A CB -1.138 17.948 19.000 0.143 0.000 0.827 693 A HN 0.201 nan 8.150 nan 0.000 0.443 694 F N -0.683 119.367 119.950 0.166 0.000 2.087 694 F HA -0.284 4.242 4.527 -0.001 0.000 0.299 694 F C 2.193 178.167 175.800 0.290 0.000 1.100 694 F CA 2.196 60.361 58.000 0.277 0.000 1.226 694 F CB -0.619 38.505 39.000 0.206 0.000 0.983 694 F HN 0.437 nan 8.300 nan 0.000 0.479 695 Y N 0.390 120.839 120.300 0.247 0.000 2.439 695 Y HA -0.129 4.421 4.550 -0.001 0.000 0.292 695 Y C 1.880 177.789 175.900 0.016 0.000 1.130 695 Y CA 1.522 59.698 58.100 0.128 0.000 1.254 695 Y CB -0.428 38.110 38.460 0.130 0.000 1.000 695 Y HN 0.040 nan 8.280 nan 0.000 0.554 696 D N -0.067 120.351 120.400 0.030 0.000 2.162 696 D HA -0.081 4.559 4.640 -0.001 0.000 0.205 696 D C 2.092 178.226 176.300 -0.277 0.000 0.964 696 D CA 0.940 54.876 54.000 -0.107 0.000 0.847 696 D CB -0.282 40.520 40.800 0.004 0.000 0.988 696 D HN 0.319 nan 8.370 nan 0.000 0.480 697 R N -0.634 119.652 120.500 -0.357 0.000 2.092 697 R HA -0.055 4.284 4.340 -0.001 0.000 0.231 697 R C 1.216 176.979 176.300 -0.894 0.000 1.119 697 R CA 1.126 56.811 56.100 -0.691 0.000 0.970 697 R CB 0.013 29.726 30.300 -0.979 0.000 0.864 697 R HN 0.143 nan 8.270 nan 0.000 0.440 698 F N -2.734 116.966 119.950 -0.416 0.000 2.746 698 F HA 0.195 4.721 4.527 -0.001 0.000 0.313 698 F C 1.220 176.823 175.800 -0.328 0.000 1.095 698 F CA -0.440 57.315 58.000 -0.409 0.000 1.224 698 F CB 0.836 39.520 39.000 -0.526 0.000 1.060 698 F HN 0.001 nan 8.300 nan 0.000 0.584 699 C N -0.831 118.288 119.300 -0.303 0.000 3.642 699 C HA 0.133 4.592 4.460 -0.001 0.000 0.305 699 C C 2.165 176.785 174.990 -0.617 0.000 1.492 699 C CA 0.235 59.035 59.018 -0.364 0.000 1.809 699 C CB -0.973 26.606 27.740 -0.268 0.000 2.639 699 C HN 0.390 nan 8.230 nan 0.000 0.672 700 S N 0.337 115.654 115.700 -0.638 0.000 2.603 700 S HA 0.046 4.515 4.470 -0.001 0.000 0.220 700 S C 0.901 175.365 174.600 -0.227 0.000 0.967 700 S CA 0.458 58.351 58.200 -0.512 0.000 0.920 700 S CB -0.379 62.605 63.200 -0.359 0.000 0.773 700 S HN 0.380 nan 8.310 nan 0.000 0.529 701 V N 1.329 121.122 119.914 -0.201 0.000 3.444 701 V HA 0.240 4.359 4.120 -0.001 0.000 0.308 701 V C 0.014 176.047 176.094 -0.101 0.000 1.371 701 V CA -0.086 62.132 62.300 -0.138 0.000 1.141 701 V CB -0.368 31.363 31.823 -0.153 0.000 1.037 701 V HN 0.411 nan 8.190 nan 0.000 0.433 702 D N 1.153 121.511 120.400 -0.070 0.000 2.317 702 D HA 0.212 4.851 4.640 -0.001 0.000 0.234 702 D C 0.439 176.745 176.300 0.010 0.000 1.112 702 D CA -0.106 53.882 54.000 -0.021 0.000 0.840 702 D CB 1.509 42.320 40.800 0.019 0.000 1.078 702 D HN 0.047 nan 8.370 nan 0.000 0.486 703 N N 1.196 119.897 118.700 0.003 0.000 2.300 703 N HA -0.018 4.722 4.740 -0.001 0.000 0.179 703 N C 1.475 177.008 175.510 0.038 0.000 1.016 703 N CA 0.987 54.048 53.050 0.019 0.000 0.876 703 N CB 0.241 38.735 38.487 0.011 0.000 0.979 703 N HN 0.741 nan 8.380 nan 0.000 0.432 704 G N -0.042 108.782 108.800 0.040 0.000 2.175 704 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 704 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 704 G C 0.728 175.657 174.900 0.049 0.000 0.982 704 G CA 0.429 45.560 45.100 0.052 0.000 0.641 704 G HN 0.402 nan 8.290 nan 0.000 0.527 705 K N -0.097 120.323 120.400 0.033 0.000 2.413 705 K HA 0.594 4.913 4.320 -0.001 0.000 0.204 705 K C 2.403 179.007 176.600 0.008 0.000 1.041 705 K CA 0.496 56.794 56.287 0.018 0.000 1.082 705 K CB 0.547 33.064 32.500 0.028 0.000 0.871 705 K HN 0.352 nan 8.250 nan 0.000 0.535 706 A N 1.251 124.081 122.820 0.018 0.000 1.892 706 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 706 A C 2.123 179.726 177.584 0.032 0.000 1.188 706 A CA 2.052 54.103 52.037 0.024 0.000 0.631 706 A CB -0.518 18.499 19.000 0.029 0.000 0.822 706 A HN 0.176 nan 8.150 nan 0.000 0.447 707 S N -0.861 114.850 115.700 0.017 0.000 2.370 707 S HA -0.234 4.236 4.470 -0.001 0.000 0.226 707 S C 2.160 176.546 174.600 -0.357 0.000 1.033 707 S CA 1.524 59.716 58.200 -0.013 0.000 1.011 707 S CB -0.341 62.932 63.200 0.121 0.000 0.852 707 S HN 0.747 nan 8.310 nan 0.000 0.457 708 Q N -0.245 119.206 119.800 -0.582 0.000 2.050 708 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 708 Q C 1.978 177.714 176.000 -0.439 0.000 0.980 708 Q CA 1.534 56.717 55.803 -1.034 0.000 0.840 708 Q CB -0.350 28.061 28.738 -0.545 0.000 0.898 708 Q HN 0.668 nan 8.270 nan 0.000 0.424 709 Y N 0.839 120.982 120.300 -0.261 0.000 2.053 709 Y HA -0.331 4.219 4.550 -0.001 0.000 0.277 709 Y C 2.136 177.957 175.900 -0.132 0.000 1.159 709 Y CA 1.978 59.987 58.100 -0.152 0.000 1.125 709 Y CB -0.194 38.199 38.460 -0.112 0.000 0.969 709 Y HN 0.177 nan 8.280 nan 0.000 0.492 710 I N 0.297 120.964 120.570 0.162 0.000 2.091 710 I HA -0.307 3.862 4.170 -0.001 0.000 0.239 710 I C 2.767 178.912 176.117 0.046 0.000 1.061 710 I CA 1.826 63.196 61.300 0.117 0.000 1.317 710 I CB -2.077 36.004 38.000 0.134 0.000 1.031 710 I HN 0.463 nan 8.210 nan 0.000 0.401 711 G N 0.708 109.522 108.800 0.022 0.000 2.556 711 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.220 711 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.220 711 G C 1.302 176.297 174.900 0.158 0.000 1.156 711 G CA 1.284 46.489 45.100 0.176 0.000 0.766 711 G HN 0.346 nan 8.290 nan 0.000 0.583 712 D N -0.323 120.097 120.400 0.033 0.000 2.183 712 D HA -0.030 4.609 4.640 -0.001 0.000 0.203 712 D C 2.347 178.622 176.300 -0.042 0.000 0.969 712 D CA 0.264 54.291 54.000 0.045 0.000 0.842 712 D CB -0.217 40.544 40.800 -0.065 0.000 0.957 712 D HN 0.248 nan 8.370 nan 0.000 0.484 713 L N 0.512 121.649 121.223 -0.142 0.000 2.093 713 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 713 L C 1.977 178.825 176.870 -0.037 0.000 1.085 713 L CA 1.173 55.935 54.840 -0.130 0.000 0.755 713 L CB -0.423 41.531 42.059 -0.175 0.000 0.904 713 L HN -0.058 nan 8.230 nan 0.000 0.435 714 I N -1.041 119.498 120.570 -0.051 0.000 2.113 714 I HA -0.361 3.808 4.170 -0.001 0.000 0.238 714 I C 2.529 178.480 176.117 -0.275 0.000 1.070 714 I CA 1.750 62.910 61.300 -0.234 0.000 1.332 714 I CB -0.447 37.388 38.000 -0.275 0.000 1.044 714 I HN 0.422 nan 8.210 nan 0.000 0.402 715 H N 1.253 120.147 119.070 -0.294 0.000 2.289 715 H HA -0.281 4.274 4.556 -0.001 0.000 0.294 715 H C 2.286 177.538 175.328 -0.126 0.000 1.095 715 H CA 2.470 58.347 56.048 -0.286 0.000 1.256 715 H CB -0.131 29.334 29.762 -0.494 0.000 1.359 715 H HN 0.136 nan 8.280 nan 0.000 0.487 716 K N -0.192 120.167 120.400 -0.068 0.000 2.074 716 K HA -0.208 4.112 4.320 -0.001 0.000 0.209 716 K C 1.642 178.195 176.600 -0.079 0.000 1.048 716 K CA 2.106 58.350 56.287 -0.072 0.000 0.926 716 K CB -0.180 32.312 32.500 -0.013 0.000 0.713 716 K HN 0.361 nan 8.250 nan 0.000 0.444 717 D N 0.669 121.052 120.400 -0.029 0.000 2.144 717 D HA -0.161 4.478 4.640 -0.001 0.000 0.199 717 D C 1.622 177.921 176.300 -0.003 0.000 0.984 717 D CA 1.397 55.428 54.000 0.053 0.000 0.834 717 D CB -0.077 40.885 40.800 0.269 0.000 0.955 717 D HN 0.550 nan 8.370 nan 0.000 0.465 718 I N -2.301 118.197 120.570 -0.121 0.000 3.861 718 I HA 0.139 4.308 4.170 -0.001 0.000 0.329 718 I C 1.230 177.248 176.117 -0.164 0.000 1.321 718 I CA 0.120 61.324 61.300 -0.160 0.000 1.126 718 I CB 0.223 38.028 38.000 -0.325 0.000 1.018 718 I HN -0.203 nan 8.210 nan 0.000 0.407 719 K N 1.066 121.360 120.400 -0.177 0.000 2.128 719 K HA 0.020 4.340 4.320 -0.001 0.000 0.202 719 K C 1.772 178.335 176.600 -0.062 0.000 1.050 719 K CA 0.786 56.996 56.287 -0.128 0.000 0.966 719 K CB 0.157 32.561 32.500 -0.160 0.000 0.759 719 K HN 0.406 nan 8.250 nan 0.000 0.454 720 E N 1.420 121.588 120.200 -0.052 0.000 2.023 720 E HA -0.246 4.104 4.350 -0.001 0.000 0.196 720 E C 1.923 178.508 176.600 -0.025 0.000 1.003 720 E CA 1.277 57.661 56.400 -0.028 0.000 0.809 720 E CB -0.326 29.363 29.700 -0.018 0.000 0.755 720 E HN 0.358 nan 8.360 nan 0.000 0.449 721 Q N 0.043 119.827 119.800 -0.028 0.000 2.449 721 Q HA -0.123 4.216 4.340 -0.001 0.000 0.214 721 Q C 0.700 176.687 176.000 -0.023 0.000 0.986 721 Q CA 0.402 56.190 55.803 -0.026 0.000 0.893 721 Q CB -0.020 28.703 28.738 -0.025 0.000 0.940 721 Q HN 0.063 nan 8.270 nan 0.000 0.477 722 L N 1.192 122.401 121.223 -0.023 0.000 2.968 722 L HA 0.212 4.551 4.340 -0.001 0.000 0.235 722 L C -0.288 176.579 176.870 -0.005 0.000 1.323 722 L CA 0.822 55.656 54.840 -0.010 0.000 1.159 722 L CB -0.678 41.379 42.059 -0.003 0.000 1.523 722 L HN 0.077 nan 8.230 nan 0.000 0.468 723 E N 0.000 120.195 120.200 -0.008 0.000 2.725 723 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 723 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 723 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 723 E HN 0.000 nan 8.360 nan 0.000 0.440