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 3l7m_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 WHGTPLKRLA NDMKVVRMPG DATA SEQUENCE TTTPKYKRNF NRETSRWDYL ISPNRYSTEI FRSAFWMDEE RILEIGYPRN DATA SEQUENCE DVLVNRANDQ EYLDEIRTHL NLPSDKKVIM YAPTWRDDEF VSKGKYLFEL DATA SEQUENCE KIDLDNLYKE LGDDYVILLR MAYLISNALD 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 0.000 177.585 177.584 0.002 0.000 1.274 313 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 313 A CB 0.000 19.040 19.000 0.066 0.000 0.831 314 F N 1.891 121.814 119.950 -0.044 0.000 2.410 314 F HA 0.830 5.357 4.527 -0.001 0.000 0.349 314 F C -0.055 175.724 175.800 -0.035 0.000 1.117 314 F CA -1.116 56.864 58.000 -0.035 0.000 1.104 314 F CB 0.459 39.432 39.000 -0.045 0.000 1.122 314 F HN -0.103 nan 8.300 nan 0.000 0.483 315 K N 2.822 123.281 120.400 0.098 0.000 2.326 315 K HA 0.174 4.494 4.320 -0.001 0.000 0.275 315 K C 0.781 177.479 176.600 0.163 0.000 1.018 315 K CA -0.205 56.113 56.287 0.051 0.000 0.962 315 K CB 1.553 34.079 32.500 0.044 0.000 0.953 315 K HN 0.710 nan 8.250 nan 0.000 0.475 316 V N 2.608 122.586 119.914 0.106 0.000 2.407 316 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 316 V C 1.170 177.395 176.094 0.219 0.000 1.055 316 V CA 2.000 64.412 62.300 0.187 0.000 1.049 316 V CB -0.317 31.568 31.823 0.103 0.000 0.662 316 V HN 0.720 nan 8.190 nan 0.000 0.455 317 N N 0.067 118.846 118.700 0.131 0.000 2.142 317 N HA -0.186 4.554 4.740 -0.001 0.000 0.186 317 N C 1.787 177.359 175.510 0.103 0.000 1.023 317 N CA 1.781 54.889 53.050 0.098 0.000 0.852 317 N CB -0.486 38.032 38.487 0.051 0.000 0.998 317 N HN 0.657 nan 8.380 nan 0.000 0.424 318 Q N -0.296 119.576 119.800 0.119 0.000 2.135 318 Q HA -0.107 4.233 4.340 -0.001 0.000 0.204 318 Q C 1.780 177.867 176.000 0.146 0.000 0.981 318 Q CA 1.234 57.100 55.803 0.105 0.000 0.856 318 Q CB -0.441 28.365 28.738 0.113 0.000 0.902 318 Q HN 0.375 nan 8.270 nan 0.000 0.425 319 F N 0.586 120.574 119.950 0.064 0.000 2.102 319 F HA -0.094 4.432 4.527 -0.001 0.000 0.298 319 F C 1.959 177.768 175.800 0.015 0.000 1.105 319 F CA 1.642 59.663 58.000 0.035 0.000 1.239 319 F CB -0.190 38.871 39.000 0.102 0.000 0.991 319 F HN 0.019 nan 8.300 nan 0.000 0.474 320 R N 0.408 120.885 120.500 -0.039 0.000 2.081 320 R HA -0.152 4.188 4.340 -0.001 0.000 0.235 320 R C 2.202 178.417 176.300 -0.142 0.000 1.131 320 R CA 1.791 57.806 56.100 -0.141 0.000 0.960 320 R CB -0.359 29.937 30.300 -0.007 0.000 0.856 320 R HN 0.336 nan 8.270 nan 0.000 0.436 321 K N -0.325 120.033 120.400 -0.070 0.000 2.057 321 K HA -0.049 4.270 4.320 -0.001 0.000 0.206 321 K C 2.127 178.687 176.600 -0.067 0.000 1.050 321 K CA 1.642 57.897 56.287 -0.055 0.000 0.935 321 K CB -0.194 32.283 32.500 -0.037 0.000 0.715 321 K HN 0.107 nan 8.250 nan 0.000 0.439 322 T N 2.129 116.628 114.554 -0.092 0.000 2.684 322 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 322 T C 1.759 176.389 174.700 -0.117 0.000 1.036 322 T CA 1.070 63.123 62.100 -0.077 0.000 1.148 322 T CB -0.167 68.668 68.868 -0.054 0.000 0.863 322 T HN -0.020 nan 8.240 nan 0.000 0.436 323 L N 0.901 121.958 121.223 -0.278 0.000 2.017 323 L HA 0.052 4.392 4.340 -0.001 0.000 0.208 323 L C 2.554 179.340 176.870 -0.140 0.000 1.073 323 L CA 1.535 56.220 54.840 -0.257 0.000 0.745 323 L CB -0.998 40.817 42.059 -0.408 0.000 0.894 323 L HN 0.162 nan 8.230 nan 0.000 0.432 324 R N -1.508 118.925 120.500 -0.111 0.000 2.091 324 R HA -0.247 4.092 4.340 -0.001 0.000 0.238 324 R C 2.383 178.667 176.300 -0.028 0.000 1.136 324 R CA 1.765 57.829 56.100 -0.061 0.000 0.959 324 R CB -0.213 30.063 30.300 -0.039 0.000 0.856 324 R HN 0.465 nan 8.270 nan 0.000 0.437 325 H N -0.661 118.353 119.070 -0.094 0.000 2.436 325 H HA 0.027 4.582 4.556 -0.001 0.000 0.294 325 H C 1.768 177.054 175.328 -0.070 0.000 1.048 325 H CA 1.338 57.340 56.048 -0.077 0.000 1.353 325 H CB 0.114 29.833 29.762 -0.071 0.000 1.414 325 H HN -0.020 nan 8.280 nan 0.000 0.536 326 V N 1.004 120.856 119.914 -0.104 0.000 2.332 326 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 326 V C 2.509 178.510 176.094 -0.154 0.000 1.055 326 V CA 2.289 64.508 62.300 -0.135 0.000 1.038 326 V CB -0.507 31.267 31.823 -0.082 0.000 0.651 326 V HN 0.464 nan 8.190 nan 0.000 0.450 327 K N 0.077 120.400 120.400 -0.128 0.000 2.057 327 K HA -0.191 4.129 4.320 -0.001 0.000 0.206 327 K C 1.990 178.516 176.600 -0.123 0.000 1.050 327 K CA 1.701 57.924 56.287 -0.108 0.000 0.935 327 K CB -0.166 32.283 32.500 -0.085 0.000 0.715 327 K HN 0.428 nan 8.250 nan 0.000 0.439 328 N N 1.020 119.627 118.700 -0.155 0.000 2.188 328 N HA -0.146 4.593 4.740 -0.001 0.000 0.184 328 N C 1.799 177.194 175.510 -0.191 0.000 1.018 328 N CA 1.013 53.970 53.050 -0.155 0.000 0.858 328 N CB -0.185 38.218 38.487 -0.140 0.000 0.989 328 N HN 0.175 nan 8.380 nan 0.000 0.426 329 I N 0.155 120.546 120.570 -0.299 0.000 2.252 329 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 329 I C 1.983 178.016 176.117 -0.140 0.000 1.102 329 I CA 0.621 61.772 61.300 -0.248 0.000 1.385 329 I CB 0.058 37.862 38.000 -0.327 0.000 1.064 329 I HN -0.119 nan 8.210 nan 0.000 0.414 330 V N 0.052 119.891 119.914 -0.124 0.000 2.591 330 V HA -0.115 4.004 4.120 -0.001 0.000 0.249 330 V C 1.832 177.888 176.094 -0.064 0.000 1.053 330 V CA 1.198 63.450 62.300 -0.081 0.000 1.068 330 V CB -0.194 31.587 31.823 -0.070 0.000 0.689 330 V HN 0.317 nan 8.190 nan 0.000 0.462 331 L N -0.807 120.374 121.223 -0.070 0.000 2.607 331 L HA 0.254 4.594 4.340 -0.001 0.000 0.228 331 L C 1.263 178.103 176.870 -0.050 0.000 1.123 331 L CA 0.103 54.911 54.840 -0.053 0.000 0.890 331 L CB -0.138 41.890 42.059 -0.052 0.000 1.103 331 L HN 0.280 nan 8.230 nan 0.000 0.468 332 R N -0.801 119.664 120.500 -0.058 0.000 3.953 332 R HA -0.169 4.171 4.340 -0.001 0.000 0.340 332 R C 0.044 176.317 176.300 -0.044 0.000 1.195 332 R CA 0.233 56.304 56.100 -0.048 0.000 0.929 332 R CB -1.398 28.882 30.300 -0.034 0.000 1.402 332 R HN 0.162 nan 8.270 nan 0.000 0.540 333 R N 1.446 121.913 120.500 -0.054 0.000 2.619 333 R HA -0.063 4.277 4.340 -0.001 0.000 0.268 333 R C 1.303 177.578 176.300 -0.042 0.000 0.990 333 R CA 0.544 56.615 56.100 -0.048 0.000 1.092 333 R CB 0.251 30.516 30.300 -0.058 0.000 0.935 333 R HN 0.209 nan 8.270 nan 0.000 0.415 334 K N 1.790 122.170 120.400 -0.033 0.000 2.288 334 K HA -0.017 4.303 4.320 -0.001 0.000 0.201 334 K C 0.431 177.016 176.600 -0.025 0.000 1.048 334 K CA 0.613 56.886 56.287 -0.024 0.000 0.956 334 K CB 0.264 32.752 32.500 -0.021 0.000 0.746 334 K HN 0.370 nan 8.250 nan 0.000 0.461 335 N N 1.683 120.356 118.700 -0.045 0.000 2.575 335 N HA -0.107 4.633 4.740 -0.001 0.000 0.192 335 N C 1.079 176.557 175.510 -0.053 0.000 1.200 335 N CA 0.558 53.569 53.050 -0.065 0.000 0.897 335 N CB 0.193 38.627 38.487 -0.089 0.000 0.990 335 N HN 0.384 nan 8.380 nan 0.000 0.449 336 K N 0.529 120.910 120.400 -0.031 0.000 2.147 336 K HA -0.081 4.239 4.320 -0.001 0.000 0.205 336 K C 1.003 177.636 176.600 0.056 0.000 1.049 336 K CA 0.960 57.248 56.287 0.002 0.000 0.936 336 K CB 0.064 32.538 32.500 -0.044 0.000 0.722 336 K HN -0.103 nan 8.250 nan 0.000 0.446 337 E N 1.214 121.421 120.200 0.011 0.000 2.160 337 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 337 E C 2.074 178.510 176.600 -0.275 0.000 0.991 337 E CA 1.150 57.544 56.400 -0.009 0.000 0.810 337 E CB -0.109 29.660 29.700 0.114 0.000 0.742 337 E HN 0.447 nan 8.360 nan 0.000 0.466 338 R N 0.636 120.928 120.500 -0.348 0.000 2.055 338 R HA -0.069 4.271 4.340 -0.001 0.000 0.226 338 R C 2.523 178.677 176.300 -0.242 0.000 1.135 338 R CA 1.587 57.325 56.100 -0.602 0.000 0.959 338 R CB -0.074 29.993 30.300 -0.387 0.000 0.854 338 R HN 0.151 nan 8.270 nan 0.000 0.431 339 S N 0.948 116.606 115.700 -0.070 0.000 2.382 339 S HA -0.176 4.293 4.470 -0.001 0.000 0.228 339 S C 1.918 176.444 174.600 -0.124 0.000 1.027 339 S CA 1.082 59.293 58.200 0.017 0.000 0.991 339 S CB -0.586 62.727 63.200 0.189 0.000 0.823 339 S HN 0.279 nan 8.310 nan 0.000 0.469 340 L N 1.177 122.286 121.223 -0.189 0.000 2.013 340 L HA -0.098 4.242 4.340 -0.001 0.000 0.212 340 L C 2.319 179.069 176.870 -0.200 0.000 1.073 340 L CA 1.909 56.510 54.840 -0.399 0.000 0.753 340 L CB -1.224 40.730 42.059 -0.174 0.000 0.890 340 L HN 0.452 nan 8.230 nan 0.000 0.432 341 Y N -0.267 119.877 120.300 -0.260 0.000 2.207 341 Y HA -0.271 4.278 4.550 -0.001 0.000 0.287 341 Y C 2.248 178.071 175.900 -0.127 0.000 1.156 341 Y CA 2.064 60.046 58.100 -0.198 0.000 1.182 341 Y CB -0.349 37.897 38.460 -0.356 0.000 0.979 341 Y HN 0.369 nan 8.280 nan 0.000 0.521 342 D N 0.085 120.373 120.400 -0.185 0.000 2.117 342 D HA -0.158 4.482 4.640 -0.001 0.000 0.198 342 D C 2.140 178.310 176.300 -0.217 0.000 0.982 342 D CA 1.415 55.292 54.000 -0.204 0.000 0.828 342 D CB -0.288 40.483 40.800 -0.047 0.000 0.967 342 D HN 0.461 nan 8.370 nan 0.000 0.464 343 L N -0.250 120.854 121.223 -0.197 0.000 2.131 343 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 343 L C 2.086 178.857 176.870 -0.165 0.000 1.092 343 L CA 1.658 56.395 54.840 -0.171 0.000 0.759 343 L CB -0.344 41.588 42.059 -0.212 0.000 0.903 343 L HN 0.219 nan 8.230 nan 0.000 0.435 344 T N -5.495 108.940 114.554 -0.198 0.000 3.085 344 T HA 0.046 4.395 4.350 -0.001 0.000 0.264 344 T C 0.297 174.893 174.700 -0.173 0.000 1.019 344 T CA -0.483 61.527 62.100 -0.151 0.000 0.910 344 T CB -0.133 68.667 68.868 -0.113 0.000 1.059 344 T HN -0.024 nan 8.240 nan 0.000 0.542 345 D N 2.452 122.681 120.400 -0.285 0.000 2.344 345 D HA 0.238 4.877 4.640 -0.001 0.000 0.253 345 D C -0.311 175.891 176.300 -0.162 0.000 1.255 345 D CA 0.005 53.822 54.000 -0.304 0.000 0.894 345 D CB 0.498 40.956 40.800 -0.571 0.000 1.067 345 D HN 0.433 nan 8.370 nan 0.000 0.492 346 K N 2.834 123.175 120.400 -0.098 0.000 2.207 346 K HA 0.210 4.530 4.320 -0.001 0.000 0.255 346 K C 0.715 177.284 176.600 -0.051 0.000 0.941 346 K CA -0.814 55.432 56.287 -0.067 0.000 0.825 346 K CB 1.956 34.425 32.500 -0.050 0.000 1.119 346 K HN 0.259 nan 8.250 nan 0.000 0.430 347 E N 1.250 121.419 120.200 -0.051 0.000 2.267 347 E HA -0.231 4.119 4.350 -0.001 0.000 0.197 347 E C 0.414 176.988 176.600 -0.043 0.000 0.998 347 E CA 1.264 57.634 56.400 -0.050 0.000 0.830 347 E CB 0.216 29.884 29.700 -0.054 0.000 0.751 347 E HN 0.477 nan 8.360 nan 0.000 0.491 348 D N -0.492 119.886 120.400 -0.036 0.000 2.349 348 D HA -0.003 4.637 4.640 -0.001 0.000 0.224 348 D C 0.683 176.971 176.300 -0.021 0.000 1.029 348 D CA 0.318 54.300 54.000 -0.029 0.000 0.879 348 D CB -0.088 40.698 40.800 -0.024 0.000 0.906 348 D HN 0.311 nan 8.370 nan 0.000 0.528 349 N N -0.558 118.132 118.700 -0.016 0.000 2.463 349 N HA -0.013 4.727 4.740 -0.001 0.000 0.181 349 N C 0.139 175.649 175.510 0.000 0.000 1.078 349 N CA -0.108 52.941 53.050 -0.001 0.000 0.902 349 N CB 0.905 39.400 38.487 0.012 0.000 0.970 349 N HN -0.093 nan 8.380 nan 0.000 0.451 350 V N 2.328 122.233 119.914 -0.015 0.000 2.521 350 V HA 0.020 4.140 4.120 -0.001 0.000 0.286 350 V C 0.199 176.275 176.094 -0.030 0.000 1.034 350 V CA 0.314 62.599 62.300 -0.026 0.000 1.045 350 V CB 0.761 32.551 31.823 -0.056 0.000 0.974 350 V HN 0.118 nan 8.190 nan 0.000 0.480 351 K N 6.679 127.062 120.400 -0.029 0.000 2.404 351 K HA 0.316 4.635 4.320 -0.001 0.000 0.257 351 K C -1.972 174.594 176.600 -0.057 0.000 1.026 351 K CA -1.622 54.646 56.287 -0.032 0.000 0.951 351 K CB 1.617 34.107 32.500 -0.016 0.000 1.203 351 K HN 0.319 nan 8.250 nan 0.000 0.446 352 P HA -0.255 nan 4.420 nan 0.000 0.218 352 P C 0.065 177.267 177.300 -0.164 0.000 1.147 352 P CA 1.431 64.474 63.100 -0.096 0.000 0.827 352 P CB 0.120 31.773 31.700 -0.078 0.000 0.778 353 K N -2.402 117.902 120.400 -0.161 0.000 2.493 353 K HA 0.247 4.566 4.320 -0.001 0.000 0.207 353 K C -0.239 176.236 176.600 -0.210 0.000 1.033 353 K CA -0.104 56.010 56.287 -0.288 0.000 1.161 353 K CB -0.159 32.282 32.500 -0.098 0.000 0.873 353 K HN -0.175 nan 8.250 nan 0.000 0.491 354 T N 2.152 116.619 114.554 -0.145 0.000 2.758 354 T HA 0.461 4.811 4.350 -0.001 0.000 0.285 354 T C -0.517 174.120 174.700 -0.105 0.000 0.981 354 T CA -0.469 61.564 62.100 -0.110 0.000 0.965 354 T CB 0.757 69.589 68.868 -0.059 0.000 0.927 354 T HN 0.174 nan 8.240 nan 0.000 0.448 355 I N 3.357 123.861 120.570 -0.111 0.000 2.436 355 I HA 0.466 4.636 4.170 -0.001 0.000 0.289 355 I C -0.566 175.520 176.117 -0.052 0.000 1.010 355 I CA -1.083 60.182 61.300 -0.058 0.000 1.098 355 I CB 2.089 40.097 38.000 0.014 0.000 1.266 355 I HN 0.235 nan 8.210 nan 0.000 0.434 356 V N 6.659 126.427 119.914 -0.244 0.000 2.417 356 V HA 0.447 4.567 4.120 -0.001 0.000 0.291 356 V C -0.478 175.249 176.094 -0.611 0.000 1.024 356 V CA -0.439 61.601 62.300 -0.434 0.000 0.861 356 V CB 1.435 32.744 31.823 -0.856 0.000 0.985 356 V HN 0.397 nan 8.190 nan 0.000 0.436 357 F N 2.636 122.136 119.950 -0.750 0.000 2.507 357 F HA 0.705 5.231 4.527 -0.001 0.000 0.327 357 F C 0.301 175.491 175.800 -1.017 0.000 1.068 357 F CA -0.419 56.939 58.000 -1.070 0.000 0.965 357 F CB 1.780 39.554 39.000 -2.043 0.000 1.192 357 F HN 0.434 nan 8.300 nan 0.000 0.476 358 E N 1.088 120.939 120.200 -0.582 0.000 2.388 358 E HA 0.352 4.702 4.350 -0.001 0.000 0.289 358 E C -1.818 174.713 176.600 -0.116 0.000 0.944 358 E CA -0.478 55.755 56.400 -0.278 0.000 0.792 358 E CB 1.914 31.522 29.700 -0.153 0.000 1.239 358 E HN 0.614 nan 8.360 nan 0.000 0.412 359 S N 2.690 118.444 115.700 0.090 0.000 2.536 359 S HA 0.535 5.005 4.470 -0.001 0.000 0.298 359 S C -0.223 174.389 174.600 0.020 0.000 1.083 359 S CA -0.476 57.707 58.200 -0.029 0.000 0.995 359 S CB 0.341 63.575 63.200 0.057 0.000 1.058 359 S HN 0.548 nan 8.310 nan 0.000 0.488 360 F N 1.477 121.425 119.950 -0.004 0.000 2.729 360 F HA -0.113 4.413 4.527 -0.001 0.000 0.208 360 F C 1.694 177.473 175.800 -0.035 0.000 1.040 360 F CA 1.116 59.074 58.000 -0.070 0.000 0.844 360 F CB -1.932 37.005 39.000 -0.104 0.000 0.704 360 F HN 1.375 nan 8.300 nan 0.000 0.849 361 G N -0.633 108.202 108.800 0.058 0.000 2.233 361 G HA2 0.108 4.068 3.960 -0.001 0.000 0.270 361 G HA3 0.108 4.068 3.960 -0.001 0.000 0.270 361 G C 1.339 176.270 174.900 0.051 0.000 1.011 361 G CA 1.096 46.215 45.100 0.032 0.000 0.762 361 G HN 2.298 nan 8.290 nan 0.000 0.511 362 G N -0.707 108.155 108.800 0.104 0.000 2.168 362 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.197 362 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.197 362 G C 0.985 176.029 174.900 0.240 0.000 0.997 362 G CA 1.175 46.365 45.100 0.151 0.000 0.658 362 G HN 1.708 nan 8.290 nan 0.000 0.513 363 K N -0.460 120.062 120.400 0.203 0.000 2.296 363 K HA 0.149 4.468 4.320 -0.001 0.000 0.200 363 K C 0.724 177.444 176.600 0.200 0.000 1.048 363 K CA 1.044 57.416 56.287 0.142 0.000 0.966 363 K CB 0.114 32.640 32.500 0.043 0.000 0.754 363 K HN 0.291 nan 8.250 nan 0.000 0.466 364 N N -0.661 118.240 118.700 0.335 0.000 2.509 364 N HA 0.186 4.925 4.740 -0.001 0.000 0.280 364 N C -2.123 173.713 175.510 0.544 0.000 1.306 364 N CA -0.771 52.474 53.050 0.325 0.000 0.782 364 N CB 1.352 40.022 38.487 0.305 0.000 1.493 364 N HN 0.127 nan 8.380 nan 0.000 0.498 365 Y N 1.157 121.564 120.300 0.178 0.000 2.356 365 Y HA 0.587 5.137 4.550 -0.001 0.000 0.334 365 Y C -0.554 175.339 175.900 -0.012 0.000 0.958 365 Y CA -0.321 57.763 58.100 -0.028 0.000 1.196 365 Y CB 0.184 38.456 38.460 -0.314 0.000 1.137 365 Y HN 0.573 nan 8.280 nan 0.000 0.485 366 S N 3.507 119.044 115.700 -0.271 0.000 2.645 366 S HA 0.508 4.978 4.470 -0.001 0.000 0.268 366 S C -1.042 173.613 174.600 0.092 0.000 1.110 366 S CA -0.430 57.727 58.200 -0.072 0.000 0.823 366 S CB 1.140 64.425 63.200 0.142 0.000 1.091 366 S HN 0.974 nan 8.310 nan 0.000 0.466 367 D N 0.209 120.729 120.400 0.200 0.000 4.658 367 D HA -0.164 4.475 4.640 -0.001 0.000 0.304 367 D C 1.098 177.573 176.300 0.292 0.000 2.363 367 D CA 1.211 55.355 54.000 0.240 0.000 1.179 367 D CB -1.099 39.786 40.800 0.142 0.000 1.091 367 D HN 0.758 nan 8.370 nan 0.000 1.274 368 S N -0.348 115.478 115.700 0.210 0.000 2.399 368 S HA -0.183 4.287 4.470 -0.001 0.000 0.235 368 S C -1.265 173.537 174.600 0.336 0.000 1.063 368 S CA 2.064 60.420 58.200 0.260 0.000 1.070 368 S CB -0.801 62.527 63.200 0.214 0.000 0.904 368 S HN 0.412 nan 8.310 nan 0.000 0.456 369 P HA -0.126 nan 4.420 nan 0.000 0.216 369 P C 1.461 179.105 177.300 0.573 0.000 1.153 369 P CA 1.135 64.501 63.100 0.443 0.000 0.848 369 P CB -0.039 31.832 31.700 0.285 0.000 0.787 370 K N -0.786 119.877 120.400 0.438 0.000 2.034 370 K HA -0.238 4.081 4.320 -0.001 0.000 0.214 370 K C 1.919 178.621 176.600 0.171 0.000 1.051 370 K CA 1.873 58.198 56.287 0.063 0.000 0.931 370 K CB -0.758 31.450 32.500 -0.487 0.000 0.715 370 K HN 0.081 nan 8.250 nan 0.000 0.446 371 Y N 0.823 121.242 120.300 0.200 0.000 2.220 371 Y HA -0.044 4.506 4.550 -0.001 0.000 0.291 371 Y C 2.192 178.246 175.900 0.256 0.000 1.129 371 Y CA 1.122 59.344 58.100 0.203 0.000 1.161 371 Y CB -0.122 38.437 38.460 0.165 0.000 0.997 371 Y HN 0.023 nan 8.280 nan 0.000 0.522 372 I N -1.012 119.830 120.570 0.454 0.000 2.264 372 I HA -0.370 3.800 4.170 -0.001 0.000 0.248 372 I C 2.231 178.637 176.117 0.481 0.000 1.111 372 I CA 1.737 63.298 61.300 0.434 0.000 1.382 372 I CB -0.411 37.877 38.000 0.480 0.000 1.060 372 I HN 0.268 nan 8.210 nan 0.000 0.418 373 Y N 1.800 122.234 120.300 0.223 0.000 2.184 373 Y HA -0.186 4.364 4.550 -0.001 0.000 0.290 373 Y C 2.415 178.322 175.900 0.010 0.000 1.129 373 Y CA 1.493 59.531 58.100 -0.104 0.000 1.144 373 Y CB -0.314 37.959 38.460 -0.313 0.000 0.995 373 Y HN 0.113 nan 8.280 nan 0.000 0.513 374 E N -0.972 119.179 120.200 -0.083 0.000 2.153 374 E HA -0.278 4.071 4.350 -0.001 0.000 0.194 374 E C 1.891 178.451 176.600 -0.066 0.000 0.988 374 E CA 1.469 57.750 56.400 -0.198 0.000 0.811 374 E CB -0.472 29.183 29.700 -0.074 0.000 0.746 374 E HN 0.696 nan 8.360 nan 0.000 0.466 375 Y N 0.850 121.158 120.300 0.014 0.000 2.163 375 Y HA -0.162 4.388 4.550 -0.001 0.000 0.288 375 Y C 2.104 178.100 175.900 0.160 0.000 1.136 375 Y CA 1.512 59.690 58.100 0.131 0.000 1.147 375 Y CB -0.034 38.517 38.460 0.152 0.000 0.987 375 Y HN -0.086 nan 8.280 nan 0.000 0.509 376 M N 0.173 119.967 119.600 0.323 0.000 2.549 376 M HA -0.186 4.294 4.480 -0.001 0.000 0.260 376 M C 1.729 178.009 176.300 -0.033 0.000 1.076 376 M CA 1.009 56.515 55.300 0.343 0.000 1.090 376 M CB -0.136 32.797 32.600 0.555 0.000 1.418 376 M HN 0.403 nan 8.290 nan 0.000 0.486 377 Q N 0.242 119.831 119.800 -0.352 0.000 2.212 377 Q HA -0.079 4.260 4.340 -0.001 0.000 0.199 377 Q C 1.856 177.672 176.000 -0.306 0.000 0.950 377 Q CA 1.092 56.617 55.803 -0.463 0.000 0.863 377 Q CB -0.023 28.315 28.738 -0.667 0.000 0.944 377 Q HN 0.518 nan 8.270 nan 0.000 0.465 378 K N -0.788 119.423 120.400 -0.316 0.000 2.361 378 K HA -0.049 4.271 4.320 -0.001 0.000 0.196 378 K C 0.739 176.898 176.600 -0.735 0.000 1.039 378 K CA 0.623 56.625 56.287 -0.474 0.000 1.001 378 K CB 0.303 32.511 32.500 -0.488 0.000 0.795 378 K HN 0.092 nan 8.250 nan 0.000 0.495 379 Y N -1.504 118.458 120.300 -0.563 0.000 2.430 379 Y HA 0.174 4.724 4.550 -0.001 0.000 0.254 379 Y C -0.482 174.787 175.900 -1.052 0.000 1.088 379 Y CA -0.551 57.035 58.100 -0.857 0.000 1.267 379 Y CB 0.935 38.681 38.460 -1.189 0.000 1.204 379 Y HN -0.077 nan 8.280 nan 0.000 0.515 380 Y N -1.296 118.952 120.300 -0.087 0.000 2.516 380 Y HA 0.356 4.906 4.550 -0.001 0.000 0.329 380 Y C -2.541 173.339 175.900 -0.033 0.000 1.095 380 Y CA -2.522 55.494 58.100 -0.140 0.000 1.213 380 Y CB 0.507 38.838 38.460 -0.215 0.000 1.109 380 Y HN -0.099 nan 8.280 nan 0.000 0.630 381 P HA -0.045 nan 4.420 nan 0.000 0.234 381 P C 0.698 178.100 177.300 0.169 0.000 1.167 381 P CA 1.132 64.294 63.100 0.103 0.000 0.763 381 P CB 0.366 32.062 31.700 -0.007 0.000 0.835 382 N N -1.584 117.150 118.700 0.056 0.000 2.459 382 N HA -0.078 4.662 4.740 -0.001 0.000 0.181 382 N C 0.560 176.141 175.510 0.118 0.000 1.046 382 N CA 0.568 53.635 53.050 0.027 0.000 0.904 382 N CB -0.449 38.002 38.487 -0.060 0.000 0.964 382 N HN 0.357 nan 8.380 nan 0.000 0.444 383 Y N 0.526 120.927 120.300 0.169 0.000 2.326 383 Y HA 0.252 4.802 4.550 -0.001 0.000 0.324 383 Y C 1.096 176.888 175.900 -0.180 0.000 1.291 383 Y CA -1.286 56.766 58.100 -0.080 0.000 1.348 383 Y CB 0.936 39.221 38.460 -0.292 0.000 1.294 383 Y HN -0.280 nan 8.280 nan 0.000 0.525 384 R N 1.777 122.245 120.500 -0.054 0.000 2.205 384 R HA 0.229 4.568 4.340 -0.001 0.000 0.342 384 R C -2.064 174.160 176.300 -0.127 0.000 1.058 384 R CA -0.258 55.830 56.100 -0.020 0.000 0.904 384 R CB -0.145 30.166 30.300 0.018 0.000 1.089 384 R HN 0.517 nan 8.270 nan 0.000 0.471 385 Y N 5.158 125.619 120.300 0.268 0.000 2.341 385 Y HA 0.357 4.907 4.550 -0.001 0.000 0.340 385 Y C 0.253 176.288 175.900 0.225 0.000 0.997 385 Y CA -0.591 57.700 58.100 0.319 0.000 1.149 385 Y CB 1.122 39.882 38.460 0.500 0.000 1.171 385 Y HN 0.373 nan 8.280 nan 0.000 0.494 386 I N 2.973 123.693 120.570 0.251 0.000 2.433 386 I HA 0.270 4.440 4.170 -0.001 0.000 0.292 386 I C -1.012 175.133 176.117 0.047 0.000 1.001 386 I CA -0.694 60.685 61.300 0.131 0.000 1.119 386 I CB 1.361 39.350 38.000 -0.019 0.000 1.289 386 I HN 0.552 nan 8.210 nan 0.000 0.438 387 W N 4.469 125.738 121.300 -0.052 0.000 2.551 387 W HA 0.506 5.165 4.660 -0.001 0.000 0.330 387 W C 0.340 176.643 176.519 -0.360 0.000 1.063 387 W CA -0.308 56.901 57.345 -0.228 0.000 1.222 387 W CB 1.914 31.221 29.460 -0.255 0.000 1.349 387 W HN 0.327 nan 8.180 nan 0.000 0.536 388 S N 3.094 118.602 115.700 -0.320 0.000 2.472 388 S HA 0.822 5.291 4.470 -0.001 0.000 0.303 388 S C -1.286 173.022 174.600 -0.487 0.000 1.099 388 S CA -0.378 57.698 58.200 -0.206 0.000 1.077 388 S CB 0.371 63.618 63.200 0.079 0.000 1.031 388 S HN 0.241 nan 8.310 nan 0.000 0.487 389 F N 1.929 121.978 119.950 0.165 0.000 2.613 389 F HA 0.526 5.053 4.527 -0.001 0.000 0.310 389 F C 1.121 176.928 175.800 0.012 0.000 1.085 389 F CA -1.023 57.039 58.000 0.103 0.000 0.945 389 F CB 1.830 40.883 39.000 0.089 0.000 1.298 389 F HN 0.546 nan 8.300 nan 0.000 0.455 390 K N 0.296 120.812 120.400 0.194 0.000 2.026 390 K HA -0.026 4.293 4.320 -0.001 0.000 0.208 390 K C -0.153 176.480 176.600 0.055 0.000 1.048 390 K CA 1.272 57.594 56.287 0.058 0.000 0.929 390 K CB -0.030 32.490 32.500 0.033 0.000 0.713 390 K HN 0.380 nan 8.250 nan 0.000 0.439 391 N N 0.444 119.191 118.700 0.078 0.000 2.841 391 N HA 0.158 4.898 4.740 -0.001 0.000 0.257 391 N C -2.405 173.100 175.510 -0.008 0.000 1.396 391 N CA -1.362 51.701 53.050 0.022 0.000 0.823 391 N CB 1.435 39.913 38.487 -0.016 0.000 1.162 391 N HN -0.134 nan 8.380 nan 0.000 0.503 392 P HA -0.158 nan 4.420 nan 0.000 0.218 392 P C 0.811 178.029 177.300 -0.137 0.000 1.150 392 P CA 1.299 64.403 63.100 0.007 0.000 0.841 392 P CB 0.527 32.304 31.700 0.129 0.000 0.784 393 D N -0.934 119.416 120.400 -0.084 0.000 2.183 393 D HA -0.075 4.564 4.640 -0.001 0.000 0.203 393 D C 1.429 177.650 176.300 -0.132 0.000 0.969 393 D CA 1.009 54.953 54.000 -0.093 0.000 0.842 393 D CB -0.265 40.504 40.800 -0.052 0.000 0.957 393 D HN 0.235 nan 8.370 nan 0.000 0.484 394 K N 0.333 120.648 120.400 -0.140 0.000 2.505 394 K HA 0.074 4.393 4.320 -0.001 0.000 0.192 394 K C 0.146 176.617 176.600 -0.215 0.000 1.025 394 K CA 0.028 56.231 56.287 -0.140 0.000 1.086 394 K CB 0.390 32.833 32.500 -0.095 0.000 0.840 394 K HN 0.057 nan 8.250 nan 0.000 0.514 395 N N 0.259 118.746 118.700 -0.354 0.000 2.335 395 N HA 0.269 5.008 4.740 -0.001 0.000 0.304 395 N C -1.217 174.016 175.510 -0.463 0.000 1.135 395 N CA -0.479 52.267 53.050 -0.507 0.000 0.817 395 N CB 2.489 40.339 38.487 -1.062 0.000 1.294 395 N HN -0.294 nan 8.380 nan 0.000 0.497 396 V N 1.714 121.372 119.914 -0.426 0.000 2.444 396 V HA 0.370 4.490 4.120 -0.001 0.000 0.294 396 V C -0.356 175.380 176.094 -0.597 0.000 1.022 396 V CA -0.681 61.387 62.300 -0.387 0.000 0.850 396 V CB 1.756 33.429 31.823 -0.250 0.000 0.992 396 V HN 0.319 nan 8.190 nan 0.000 0.426 397 V N 7.252 126.825 119.914 -0.569 0.000 2.378 397 V HA 0.453 4.573 4.120 -0.001 0.000 0.288 397 V C -2.135 173.703 176.094 -0.427 0.000 1.016 397 V CA -1.598 60.232 62.300 -0.783 0.000 0.840 397 V CB 1.735 33.156 31.823 -0.670 0.000 0.994 397 V HN 0.770 nan 8.190 nan 0.000 0.431 398 P HA 0.572 nan 4.420 nan 0.000 0.274 398 P C 0.478 177.767 177.300 -0.017 0.000 1.231 398 P CA 0.863 63.877 63.100 -0.144 0.000 0.790 398 P CB 0.770 32.409 31.700 -0.101 0.000 0.951 399 G N 1.027 109.812 108.800 -0.026 0.000 2.632 399 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.224 399 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.224 399 G C 0.550 175.495 174.900 0.074 0.000 1.341 399 G CA 0.042 45.144 45.100 0.004 0.000 0.880 399 G HN 0.823 nan 8.290 nan 0.000 0.566 400 S N -0.150 115.625 115.700 0.125 0.000 2.597 400 S HA 0.636 5.106 4.470 -0.001 0.000 0.224 400 S C 1.054 175.806 174.600 0.254 0.000 0.955 400 S CA 1.216 59.514 58.200 0.163 0.000 0.933 400 S CB 0.018 63.320 63.200 0.170 0.000 0.788 400 S HN 2.241 nan 8.310 nan 0.000 0.488 401 A N 2.119 125.127 122.820 0.313 0.000 2.401 401 A HA 0.491 4.810 4.320 -0.001 0.000 0.259 401 A C 0.342 178.059 177.584 0.223 0.000 1.103 401 A CA -0.684 51.564 52.037 0.351 0.000 0.789 401 A CB 0.150 19.364 19.000 0.358 0.000 1.035 401 A HN 0.746 nan 8.150 nan 0.000 0.491 402 E N 2.081 122.412 120.200 0.219 0.000 2.248 402 E HA 0.545 4.895 4.350 -0.001 0.000 0.272 402 E C -0.878 175.842 176.600 0.200 0.000 1.008 402 E CA -0.994 55.506 56.400 0.166 0.000 0.856 402 E CB 1.141 30.921 29.700 0.134 0.000 1.120 402 E HN 0.603 nan 8.360 nan 0.000 0.397 403 K N 0.649 121.166 120.400 0.196 0.000 2.203 403 K HA 0.591 4.911 4.320 -0.001 0.000 0.251 403 K C -0.493 176.234 176.600 0.213 0.000 0.944 403 K CA -1.078 55.376 56.287 0.278 0.000 0.829 403 K CB 2.048 34.802 32.500 0.424 0.000 1.125 403 K HN 0.471 nan 8.250 nan 0.000 0.430 404 V N -1.759 118.286 119.914 0.219 0.000 2.735 404 V HA 0.491 4.611 4.120 -0.001 0.000 0.310 404 V C -0.636 175.572 176.094 0.191 0.000 1.061 404 V CA -1.122 61.284 62.300 0.175 0.000 0.913 404 V CB 1.656 33.569 31.823 0.149 0.000 1.005 404 V HN 0.884 nan 8.190 nan 0.000 0.428 405 K N 3.118 123.594 120.400 0.126 0.000 2.276 405 K HA 0.435 4.754 4.320 -0.001 0.000 0.283 405 K C 0.288 176.826 176.600 -0.103 0.000 1.044 405 K CA -0.534 55.784 56.287 0.052 0.000 0.944 405 K CB 0.785 33.300 32.500 0.026 0.000 1.012 405 K HN 0.828 nan 8.250 nan 0.000 0.472 406 R N 3.370 123.704 120.500 -0.276 0.000 2.494 406 R HA -0.147 4.192 4.340 -0.001 0.000 0.291 406 R C -0.102 175.758 176.300 -0.733 0.000 0.953 406 R CA 0.983 56.558 56.100 -0.875 0.000 1.098 406 R CB -0.096 29.842 30.300 -0.604 0.000 0.911 406 R HN 0.876 nan 8.270 nan 0.000 0.407 407 N N 0.364 118.405 118.700 -1.100 0.000 2.882 407 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 407 N C -0.906 174.607 175.510 0.006 0.000 1.079 407 N CA 1.362 54.193 53.050 -0.366 0.000 0.800 407 N CB -0.822 37.542 38.487 -0.205 0.000 1.124 407 N HN 0.675 nan 8.380 nan 0.000 0.557 408 S N -1.401 114.308 115.700 0.015 0.000 2.722 408 S HA 0.784 5.254 4.470 -0.001 0.000 0.292 408 S C 1.504 176.264 174.600 0.267 0.000 1.135 408 S CA -0.097 58.183 58.200 0.133 0.000 1.003 408 S CB 2.098 65.347 63.200 0.083 0.000 1.067 408 S HN 0.229 nan 8.310 nan 0.000 0.546 409 A N 0.645 123.601 122.820 0.228 0.000 1.940 409 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 409 A C 1.868 179.592 177.584 0.233 0.000 1.176 409 A CA 1.940 54.128 52.037 0.252 0.000 0.631 409 A CB -1.143 17.954 19.000 0.161 0.000 0.814 409 A HN 0.868 nan 8.150 nan 0.000 0.446 410 E N -1.418 118.885 120.200 0.172 0.000 2.106 410 E HA -0.149 4.201 4.350 -0.001 0.000 0.192 410 E C 1.726 178.400 176.600 0.123 0.000 0.984 410 E CA 1.290 57.770 56.400 0.133 0.000 0.806 410 E CB -0.585 29.182 29.700 0.110 0.000 0.750 410 E HN 0.779 nan 8.360 nan 0.000 0.458 411 Y N -0.175 120.104 120.300 -0.035 0.000 2.165 411 Y HA -0.309 4.241 4.550 -0.001 0.000 0.286 411 Y C 1.497 177.283 175.900 -0.189 0.000 1.155 411 Y CA 1.654 59.657 58.100 -0.162 0.000 1.164 411 Y CB -0.242 38.009 38.460 -0.349 0.000 0.978 411 Y HN 0.084 nan 8.280 nan 0.000 0.513 412 Y N -0.150 120.144 120.300 -0.011 0.000 2.365 412 Y HA -0.094 4.455 4.550 -0.001 0.000 0.293 412 Y C 2.538 178.468 175.900 0.051 0.000 1.119 412 Y CA 1.173 59.161 58.100 -0.187 0.000 1.203 412 Y CB -0.591 37.760 38.460 -0.181 0.000 1.026 412 Y HN 0.150 nan 8.280 nan 0.000 0.549 413 Q N 0.051 119.983 119.800 0.221 0.000 2.030 413 Q HA -0.221 4.119 4.340 -0.001 0.000 0.204 413 Q C 2.604 178.655 176.000 0.085 0.000 0.986 413 Q CA 1.631 57.534 55.803 0.166 0.000 0.843 413 Q CB -0.406 28.403 28.738 0.119 0.000 0.904 413 Q HN 0.515 nan 8.270 nan 0.000 0.420 414 A N 0.140 122.951 122.820 -0.015 0.000 1.883 414 A HA -0.222 4.098 4.320 -0.001 0.000 0.217 414 A C 1.793 179.243 177.584 -0.224 0.000 1.186 414 A CA 1.561 53.512 52.037 -0.143 0.000 0.624 414 A CB -1.010 17.849 19.000 -0.234 0.000 0.822 414 A HN 0.437 nan 8.150 nan 0.000 0.444 415 Y N -0.275 119.861 120.300 -0.274 0.000 2.352 415 Y HA -0.094 4.456 4.550 -0.001 0.000 0.292 415 Y C 3.104 179.111 175.900 0.178 0.000 1.136 415 Y CA 1.325 59.272 58.100 -0.255 0.000 1.227 415 Y CB -0.119 37.947 38.460 -0.656 0.000 0.991 415 Y HN 0.396 nan 8.280 nan 0.000 0.545 416 S N -0.286 115.628 115.700 0.356 0.000 2.371 416 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 416 S C 1.893 176.604 174.600 0.185 0.000 1.029 416 S CA 1.326 59.738 58.200 0.353 0.000 0.978 416 S CB -0.124 63.284 63.200 0.347 0.000 0.833 416 S HN 0.514 nan 8.310 nan 0.000 0.466 417 E N 1.122 121.390 120.200 0.115 0.000 2.047 417 E HA 0.091 4.441 4.350 -0.001 0.000 0.191 417 E C 0.994 177.612 176.600 0.030 0.000 0.987 417 E CA 0.543 56.974 56.400 0.051 0.000 0.799 417 E CB -0.289 29.426 29.700 0.025 0.000 0.752 417 E HN 0.609 nan 8.360 nan 0.000 0.449 418 A N 1.332 124.172 122.820 0.033 0.000 2.587 418 A HA -0.065 4.255 4.320 -0.001 0.000 0.235 418 A C 1.349 178.929 177.584 -0.007 0.000 1.044 418 A CA 0.831 52.880 52.037 0.020 0.000 0.754 418 A CB 0.175 19.196 19.000 0.035 0.000 0.968 418 A HN 0.299 nan 8.150 nan 0.000 0.509 419 S N 1.620 117.283 115.700 -0.063 0.000 2.478 419 S HA 0.116 4.585 4.470 -0.001 0.000 0.222 419 S C 0.462 174.823 174.600 -0.397 0.000 1.008 419 S CA 0.808 58.895 58.200 -0.189 0.000 0.928 419 S CB -0.210 62.919 63.200 -0.119 0.000 0.781 419 S HN 0.826 nan 8.310 nan 0.000 0.518 420 H N -1.072 117.932 119.070 -0.111 0.000 2.806 420 H HA 0.535 5.090 4.556 -0.001 0.000 0.367 420 H C -1.733 173.627 175.328 0.053 0.000 1.136 420 H CA -0.606 55.383 56.048 -0.099 0.000 1.178 420 H CB 0.852 30.548 29.762 -0.109 0.000 1.718 420 H HN 0.213 nan 8.280 nan 0.000 0.540 421 W N 3.027 124.236 121.300 -0.151 0.000 2.362 421 W HA 0.468 5.127 4.660 -0.001 0.000 0.316 421 W C -0.913 175.440 176.519 -0.277 0.000 1.024 421 W CA -0.814 56.344 57.345 -0.312 0.000 1.270 421 W CB 0.898 30.102 29.460 -0.427 0.000 1.273 421 W HN 0.228 nan 8.180 nan 0.000 0.424 422 V N 3.544 123.260 119.914 -0.330 0.000 2.407 422 V HA 0.657 4.776 4.120 -0.001 0.000 0.278 422 V C 0.173 176.123 176.094 -0.240 0.000 1.037 422 V CA -0.266 61.815 62.300 -0.366 0.000 0.900 422 V CB 1.156 32.428 31.823 -0.919 0.000 0.983 422 V HN 0.501 nan 8.190 nan 0.000 0.459 423 S N 2.760 118.438 115.700 -0.036 0.000 2.565 423 S HA 0.430 4.899 4.470 -0.001 0.000 0.269 423 S C -0.143 174.441 174.600 -0.027 0.000 1.153 423 S CA -0.427 57.752 58.200 -0.034 0.000 0.835 423 S CB 1.745 64.957 63.200 0.019 0.000 1.122 423 S HN 0.899 nan 8.310 nan 0.000 0.462 424 N N 1.207 119.843 118.700 -0.106 0.000 2.170 424 N HA 0.441 5.181 4.740 -0.001 0.000 0.222 424 N C -0.287 175.132 175.510 -0.151 0.000 1.218 424 N CA 0.269 53.231 53.050 -0.147 0.000 0.889 424 N CB 0.911 39.219 38.487 -0.299 0.000 1.083 424 N HN 0.661 nan 8.380 nan 0.000 0.520 425 A N 0.203 122.981 122.820 -0.070 0.000 2.583 425 A HA 0.664 4.983 4.320 -0.001 0.000 0.289 425 A C -0.744 176.966 177.584 0.211 0.000 1.151 425 A CA -0.845 51.217 52.037 0.043 0.000 0.695 425 A CB 1.160 20.117 19.000 -0.072 0.000 1.290 425 A HN 0.113 nan 8.150 nan 0.000 0.419 426 R N 0.445 121.124 120.500 0.299 0.000 2.640 426 R HA 0.349 4.688 4.340 -0.001 0.000 0.270 426 R C 0.226 176.623 176.300 0.160 0.000 1.024 426 R CA 1.026 57.301 56.100 0.291 0.000 1.085 426 R CB 0.232 30.592 30.300 0.101 0.000 0.963 426 R HN 0.823 nan 8.270 nan 0.000 0.426 427 T N 0.641 115.320 114.554 0.208 0.000 2.925 427 T HA 0.494 4.843 4.350 -0.001 0.000 0.285 427 T C -2.482 172.138 174.700 -0.134 0.000 1.021 427 T CA -2.433 59.646 62.100 -0.036 0.000 1.042 427 T CB 1.893 70.647 68.868 -0.190 0.000 1.037 427 T HN 0.236 nan 8.240 nan 0.000 0.481 428 P HA 0.242 nan 4.420 nan 0.000 0.271 428 P C 0.890 177.921 177.300 -0.449 0.000 1.216 428 P CA -0.486 62.282 63.100 -0.554 0.000 0.776 428 P CB 0.474 31.464 31.700 -1.183 0.000 0.881 429 L N 1.897 122.935 121.223 -0.308 0.000 2.201 429 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 429 L C 1.878 178.734 176.870 -0.024 0.000 1.105 429 L CA 1.278 56.051 54.840 -0.113 0.000 0.775 429 L CB -0.836 41.185 42.059 -0.062 0.000 0.913 429 L HN 0.519 nan 8.230 nan 0.000 0.440 430 Y N -1.036 119.302 120.300 0.064 0.000 2.680 430 Y HA 0.137 4.687 4.550 -0.001 0.000 0.303 430 Y C 0.626 176.629 175.900 0.172 0.000 1.166 430 Y CA -0.430 57.733 58.100 0.104 0.000 1.344 430 Y CB -1.263 37.256 38.460 0.098 0.000 1.002 430 Y HN -0.003 nan 8.280 nan 0.000 0.537 431 L N 2.448 123.775 121.223 0.174 0.000 2.289 431 L HA 0.282 4.622 4.340 -0.001 0.000 0.285 431 L C -0.347 176.752 176.870 0.382 0.000 1.049 431 L CA -0.548 54.453 54.840 0.268 0.000 0.804 431 L CB 0.782 42.762 42.059 -0.131 0.000 1.195 431 L HN 0.144 nan 8.230 nan 0.000 0.428 432 N N 3.939 122.926 118.700 0.477 0.000 2.401 432 N HA 0.037 4.776 4.740 -0.001 0.000 0.255 432 N C -0.220 175.468 175.510 0.297 0.000 1.110 432 N CA -0.042 53.186 53.050 0.297 0.000 0.949 432 N CB 1.249 39.830 38.487 0.156 0.000 1.110 432 N HN 0.407 nan 8.380 nan 0.000 0.490 433 K N 3.623 124.089 120.400 0.111 0.000 2.150 433 K HA 0.071 4.391 4.320 -0.001 0.000 0.261 433 K C -0.092 176.380 176.600 -0.213 0.000 1.127 433 K CA -0.282 55.816 56.287 -0.315 0.000 0.989 433 K CB 0.167 32.445 32.500 -0.370 0.000 1.475 433 K HN 0.365 nan 8.250 nan 0.000 0.391 434 K N 1.420 121.717 120.400 -0.171 0.000 2.344 434 K HA -0.117 4.202 4.320 -0.001 0.000 0.260 434 K C 0.832 177.328 176.600 -0.173 0.000 0.988 434 K CA 0.063 56.271 56.287 -0.132 0.000 0.909 434 K CB 0.413 32.853 32.500 -0.100 0.000 0.968 434 K HN 0.362 nan 8.250 nan 0.000 0.505 435 E N 0.796 120.917 120.200 -0.131 0.000 2.478 435 E HA -0.145 4.205 4.350 -0.001 0.000 0.198 435 E C 1.028 177.539 176.600 -0.149 0.000 1.046 435 E CA 0.620 56.941 56.400 -0.133 0.000 0.870 435 E CB -0.039 29.601 29.700 -0.099 0.000 0.818 435 E HN 0.426 nan 8.360 nan 0.000 0.527 436 N N -0.133 118.474 118.700 -0.156 0.000 2.422 436 N HA 0.002 4.741 4.740 -0.001 0.000 0.181 436 N C -0.551 174.825 175.510 -0.223 0.000 1.080 436 N CA 0.345 53.300 53.050 -0.157 0.000 0.893 436 N CB 0.392 38.806 38.487 -0.123 0.000 0.973 436 N HN 0.148 nan 8.380 nan 0.000 0.456 437 Q N -1.161 118.461 119.800 -0.296 0.000 2.413 437 Q HA 0.454 4.793 4.340 -0.001 0.000 0.276 437 Q C -1.153 174.571 176.000 -0.460 0.000 1.099 437 Q CA -0.731 54.815 55.803 -0.429 0.000 0.814 437 Q CB 2.106 30.516 28.738 -0.547 0.000 1.379 437 Q HN -0.040 nan 8.270 nan 0.000 0.436 438 T N 1.538 115.769 114.554 -0.537 0.000 2.772 438 T HA 0.210 4.559 4.350 -0.001 0.000 0.288 438 T C -1.421 173.178 174.700 -0.168 0.000 0.994 438 T CA -0.429 61.463 62.100 -0.347 0.000 0.951 438 T CB 0.221 68.913 68.868 -0.293 0.000 0.933 438 T HN 0.321 nan 8.240 nan 0.000 0.447 439 Y N 5.002 125.150 120.300 -0.254 0.000 2.518 439 Y HA 0.484 5.033 4.550 -0.001 0.000 0.344 439 Y C -0.483 175.436 175.900 0.032 0.000 0.982 439 Y CA -2.247 55.801 58.100 -0.086 0.000 1.234 439 Y CB -0.271 38.149 38.460 -0.066 0.000 1.114 439 Y HN 0.561 nan 8.280 nan 0.000 0.515 440 I N 5.922 126.744 120.570 0.420 0.000 2.342 440 I HA 0.148 4.318 4.170 -0.001 0.000 0.291 440 I C -0.347 175.835 176.117 0.109 0.000 1.010 440 I CA -0.555 60.898 61.300 0.256 0.000 1.308 440 I CB 1.201 39.332 38.000 0.219 0.000 1.400 440 I HN 0.451 nan 8.210 nan 0.000 0.488 441 Q N 4.479 124.165 119.800 -0.190 0.000 2.357 441 Q HA 0.225 4.564 4.340 -0.001 0.000 0.266 441 Q C 0.553 176.393 176.000 -0.267 0.000 1.021 441 Q CA -0.547 54.972 55.803 -0.474 0.000 0.784 441 Q CB 1.513 29.342 28.738 -1.515 0.000 1.243 441 Q HN 0.766 nan 8.270 nan 0.000 0.465 442 T N 1.407 115.918 114.554 -0.070 0.000 3.054 442 T HA 0.024 4.374 4.350 -0.001 0.000 0.259 442 T C 0.662 175.534 174.700 0.286 0.000 1.092 442 T CA 0.114 62.280 62.100 0.110 0.000 1.121 442 T CB -0.377 68.594 68.868 0.172 0.000 0.912 442 T HN 0.684 nan 8.240 nan 0.000 0.489 443 W N 2.560 123.791 121.300 -0.116 0.000 3.025 443 W HA -0.298 4.361 4.660 -0.001 0.000 0.178 443 W C -0.072 176.511 176.519 0.108 0.000 0.635 443 W CA 1.286 58.600 57.345 -0.052 0.000 0.468 443 W CB -0.831 28.544 29.460 -0.140 0.000 2.731 443 W HN 0.637 nan 8.180 nan 0.000 0.408 444 H N 0.934 119.767 119.070 -0.394 0.000 2.865 444 H HA 0.521 5.076 4.556 -0.001 0.000 0.247 444 H C 0.398 175.590 175.328 -0.225 0.000 1.181 444 H CA 0.363 56.199 56.048 -0.353 0.000 0.975 444 H CB 0.065 29.662 29.762 -0.276 0.000 1.899 444 H HN 0.982 nan 8.280 nan 0.000 0.651 445 G N 0.566 109.325 108.800 -0.069 0.000 2.329 445 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.308 445 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.308 445 G C -0.966 174.238 174.900 0.506 0.000 1.587 445 G CA -0.831 44.368 45.100 0.165 0.000 0.978 445 G HN 0.121 nan 8.290 nan 0.000 0.685 446 T N 3.456 118.265 114.554 0.426 0.000 2.871 446 T HA 0.405 4.754 4.350 -0.001 0.000 0.296 446 T C -2.051 172.751 174.700 0.170 0.000 0.998 446 T CA 0.296 62.495 62.100 0.165 0.000 1.162 446 T CB 0.844 69.522 68.868 -0.317 0.000 0.947 446 T HN 0.372 nan 8.240 nan 0.000 0.536 447 P HA 0.282 nan 4.420 nan 0.000 0.279 447 P C 0.206 177.749 177.300 0.405 0.000 1.239 447 P CA -0.532 62.784 63.100 0.360 0.000 0.789 447 P CB 0.921 32.842 31.700 0.367 0.000 0.933 448 L N 2.327 123.769 121.223 0.365 0.000 2.663 448 L HA 0.360 4.700 4.340 -0.001 0.000 0.218 448 L C 0.188 177.014 176.870 -0.074 0.000 1.043 448 L CA 1.268 56.225 54.840 0.195 0.000 0.876 448 L CB -0.012 42.109 42.059 0.104 0.000 1.263 448 L HN 0.098 nan 8.230 nan 0.000 0.486 449 K N 1.012 121.435 120.400 0.039 0.000 2.087 449 K HA 0.428 4.748 4.320 -0.001 0.000 0.255 449 K C -0.609 175.980 176.600 -0.018 0.000 0.988 449 K CA -0.630 55.709 56.287 0.087 0.000 0.915 449 K CB 0.862 33.492 32.500 0.217 0.000 1.043 449 K HN 0.094 nan 8.250 nan 0.000 0.457 450 R N 1.808 122.184 120.500 -0.206 0.000 2.390 450 R HA 0.336 4.675 4.340 -0.001 0.000 0.291 450 R C -0.486 175.826 176.300 0.021 0.000 1.070 450 R CA -0.740 55.150 56.100 -0.349 0.000 1.014 450 R CB -0.247 29.769 30.300 -0.473 0.000 1.007 450 R HN 0.258 nan 8.270 nan 0.000 0.466 451 L N 0.158 121.447 121.223 0.109 0.000 2.257 451 L HA 0.889 5.229 4.340 -0.001 0.000 0.257 451 L C 0.748 177.553 176.870 -0.110 0.000 1.033 451 L CA -1.030 53.872 54.840 0.103 0.000 0.835 451 L CB 0.202 42.398 42.059 0.228 0.000 1.398 451 L HN 0.901 nan 8.230 nan 0.000 0.429 452 A N 0.516 123.246 122.820 -0.151 0.000 5.481 452 A HA -0.398 3.922 4.320 -0.001 0.000 0.318 452 A C 1.650 179.078 177.584 -0.261 0.000 1.837 452 A CA 1.745 53.477 52.037 -0.509 0.000 0.717 452 A CB -2.160 16.255 19.000 -0.976 0.000 1.349 452 A HN 1.165 nan 8.150 nan 0.000 0.388 453 N N 0.303 118.650 118.700 -0.588 0.000 2.094 453 N HA -0.154 4.586 4.740 -0.001 0.000 0.191 453 N C 1.059 176.433 175.510 -0.226 0.000 1.023 453 N CA 2.404 55.166 53.050 -0.482 0.000 0.857 453 N CB -0.633 37.160 38.487 -1.156 0.000 1.013 453 N HN 0.572 nan 8.380 nan 0.000 0.426 454 D N -0.101 120.154 120.400 -0.243 0.000 2.350 454 D HA -0.065 4.574 4.640 -0.001 0.000 0.216 454 D C 0.541 176.812 176.300 -0.047 0.000 0.968 454 D CA 0.252 54.189 54.000 -0.104 0.000 0.894 454 D CB -0.135 40.667 40.800 0.004 0.000 0.909 454 D HN 0.423 nan 8.370 nan 0.000 0.520 455 M N 0.257 119.845 119.600 -0.020 0.000 2.252 455 M HA -0.022 4.457 4.480 -0.001 0.000 0.333 455 M C 1.496 177.806 176.300 0.016 0.000 1.111 455 M CA 0.309 55.617 55.300 0.014 0.000 1.140 455 M CB 1.121 33.767 32.600 0.076 0.000 1.538 455 M HN -0.286 nan 8.290 nan 0.000 0.448 456 K N 1.939 122.340 120.400 0.001 0.000 2.102 456 K HA 0.227 4.547 4.320 -0.001 0.000 0.206 456 K C -0.280 176.328 176.600 0.014 0.000 1.031 456 K CA 0.624 56.912 56.287 0.001 0.000 0.962 456 K CB 0.478 32.965 32.500 -0.020 0.000 0.811 456 K HN 0.503 nan 8.250 nan 0.000 0.453 457 V N 0.468 120.382 119.914 0.000 0.000 2.876 457 V HA 0.553 4.673 4.120 -0.001 0.000 0.312 457 V C -1.721 174.364 176.094 -0.014 0.000 1.085 457 V CA -0.840 61.461 62.300 0.001 0.000 0.945 457 V CB 2.297 34.115 31.823 -0.009 0.000 1.017 457 V HN -0.061 nan 8.190 nan 0.000 0.428 458 V N 6.615 126.517 119.914 -0.020 0.000 2.516 458 V HA 0.357 4.476 4.120 -0.001 0.000 0.271 458 V C 0.476 176.539 176.094 -0.051 0.000 0.992 458 V CA -0.532 61.729 62.300 -0.066 0.000 0.857 458 V CB 1.251 32.981 31.823 -0.154 0.000 1.047 458 V HN 0.939 nan 8.190 nan 0.000 0.455 459 R N 2.492 122.969 120.500 -0.038 0.000 2.823 459 R HA 0.254 4.594 4.340 -0.001 0.000 0.250 459 R C 0.163 176.451 176.300 -0.021 0.000 1.332 459 R CA -0.477 55.611 56.100 -0.021 0.000 1.259 459 R CB -0.035 30.255 30.300 -0.015 0.000 1.225 459 R HN 0.423 nan 8.270 nan 0.000 0.545 460 M N 3.446 123.021 119.600 -0.041 0.000 2.303 460 M HA 0.116 4.596 4.480 -0.001 0.000 0.350 460 M C -1.965 174.336 176.300 0.001 0.000 1.518 460 M CA -2.985 52.297 55.300 -0.031 0.000 1.070 460 M CB 0.454 33.007 32.600 -0.079 0.000 1.910 460 M HN 0.154 nan 8.290 nan 0.000 0.458 461 P HA 0.139 nan 4.420 nan 0.000 0.265 461 P C 0.821 178.140 177.300 0.032 0.000 1.193 461 P CA 0.700 63.812 63.100 0.020 0.000 0.765 461 P CB 0.536 32.247 31.700 0.019 0.000 0.823 462 G N 1.112 109.933 108.800 0.035 0.000 2.234 462 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.260 462 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.260 462 G C 0.269 175.205 174.900 0.060 0.000 0.987 462 G CA 0.535 45.661 45.100 0.045 0.000 0.625 462 G HN 0.891 nan 8.290 nan 0.000 0.532 463 T N 0.171 114.765 114.554 0.066 0.000 2.933 463 T HA 0.637 4.987 4.350 -0.001 0.000 0.305 463 T C -0.064 174.688 174.700 0.086 0.000 1.092 463 T CA 0.840 62.998 62.100 0.096 0.000 1.008 463 T CB 1.621 70.580 68.868 0.152 0.000 1.102 463 T HN 1.098 nan 8.240 nan 0.000 0.469 464 T N 1.300 115.918 114.554 0.105 0.000 2.925 464 T HA 0.422 4.771 4.350 -0.001 0.000 0.285 464 T C 1.547 176.334 174.700 0.145 0.000 1.021 464 T CA -0.303 61.853 62.100 0.094 0.000 1.042 464 T CB 1.170 70.082 68.868 0.073 0.000 1.037 464 T HN 0.492 nan 8.240 nan 0.000 0.481 465 T N 3.372 117.999 114.554 0.122 0.000 2.565 465 T HA -0.095 4.255 4.350 -0.001 0.000 0.265 465 T C -0.884 173.946 174.700 0.217 0.000 1.082 465 T CA 2.261 64.467 62.100 0.176 0.000 1.173 465 T CB -1.494 67.444 68.868 0.117 0.000 0.864 465 T HN 0.605 nan 8.240 nan 0.000 0.425 466 P HA -0.086 nan 4.420 nan 0.000 0.215 466 P C 1.489 178.863 177.300 0.123 0.000 1.157 466 P CA 1.349 64.524 63.100 0.125 0.000 0.874 466 P CB -0.028 31.721 31.700 0.081 0.000 0.790 467 K N -1.441 119.032 120.400 0.122 0.000 2.026 467 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 467 K C 2.285 178.973 176.600 0.147 0.000 1.048 467 K CA 1.293 57.644 56.287 0.106 0.000 0.929 467 K CB -0.847 31.710 32.500 0.096 0.000 0.713 467 K HN 0.005 nan 8.250 nan 0.000 0.439 468 Y N 1.399 121.762 120.300 0.104 0.000 2.207 468 Y HA -0.236 4.313 4.550 -0.001 0.000 0.287 468 Y C 1.575 177.612 175.900 0.227 0.000 1.156 468 Y CA 1.788 59.983 58.100 0.157 0.000 1.182 468 Y CB 0.135 38.700 38.460 0.175 0.000 0.979 468 Y HN -0.010 nan 8.280 nan 0.000 0.521 469 K N -0.174 120.343 120.400 0.195 0.000 2.116 469 K HA -0.136 4.184 4.320 -0.001 0.000 0.203 469 K C 2.284 178.866 176.600 -0.030 0.000 1.052 469 K CA 1.116 57.514 56.287 0.185 0.000 0.952 469 K CB -0.196 32.502 32.500 0.330 0.000 0.729 469 K HN 0.283 nan 8.250 nan 0.000 0.446 470 R N 1.422 121.892 120.500 -0.051 0.000 2.091 470 R HA -0.145 4.195 4.340 -0.001 0.000 0.238 470 R C 1.721 177.904 176.300 -0.194 0.000 1.136 470 R CA 1.817 57.822 56.100 -0.159 0.000 0.959 470 R CB -0.106 30.144 30.300 -0.084 0.000 0.856 470 R HN 0.093 nan 8.270 nan 0.000 0.437 471 N N -0.198 118.430 118.700 -0.121 0.000 2.171 471 N HA -0.127 4.612 4.740 -0.001 0.000 0.184 471 N C 1.405 176.812 175.510 -0.172 0.000 1.021 471 N CA 1.005 53.975 53.050 -0.133 0.000 0.854 471 N CB -0.411 38.026 38.487 -0.083 0.000 0.994 471 N HN 0.151 nan 8.380 nan 0.000 0.426 472 F N 2.140 121.904 119.950 -0.310 0.000 2.161 472 F HA -0.124 4.402 4.527 -0.001 0.000 0.300 472 F C 2.176 177.793 175.800 -0.305 0.000 1.089 472 F CA 1.020 58.872 58.000 -0.247 0.000 1.282 472 F CB -0.335 38.575 39.000 -0.150 0.000 1.010 472 F HN 0.059 nan 8.300 nan 0.000 0.485 473 N N 0.600 119.109 118.700 -0.318 0.000 2.135 473 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 473 N C 1.955 177.186 175.510 -0.465 0.000 1.027 473 N CA 1.297 53.895 53.050 -0.752 0.000 0.849 473 N CB -0.234 37.375 38.487 -1.464 0.000 1.002 473 N HN 0.214 nan 8.380 nan 0.000 0.425 474 R N 0.075 120.362 120.500 -0.355 0.000 2.139 474 R HA -0.178 4.162 4.340 -0.001 0.000 0.243 474 R C 1.817 177.965 176.300 -0.253 0.000 1.145 474 R CA 1.595 57.541 56.100 -0.257 0.000 0.976 474 R CB -0.155 30.037 30.300 -0.179 0.000 0.866 474 R HN 0.368 nan 8.270 nan 0.000 0.449 475 E N 0.294 120.313 120.200 -0.300 0.000 2.086 475 E HA -0.104 4.246 4.350 -0.001 0.000 0.190 475 E C 1.822 177.961 176.600 -0.768 0.000 0.975 475 E CA 1.825 58.014 56.400 -0.353 0.000 0.813 475 E CB -0.111 29.402 29.700 -0.312 0.000 0.768 475 E HN 0.303 nan 8.360 nan 0.000 0.457 476 T N -1.503 112.499 114.554 -0.919 0.000 2.951 476 T HA -0.135 4.214 4.350 -0.001 0.000 0.268 476 T C 2.012 176.300 174.700 -0.687 0.000 1.073 476 T CA 1.322 62.587 62.100 -1.393 0.000 1.134 476 T CB -0.801 67.539 68.868 -0.881 0.000 0.884 476 T HN 0.190 nan 8.240 nan 0.000 0.479 477 S N 1.769 117.222 115.700 -0.412 0.000 2.469 477 S HA -0.056 4.414 4.470 -0.001 0.000 0.238 477 S C 1.996 176.482 174.600 -0.190 0.000 0.998 477 S CA 0.193 58.250 58.200 -0.239 0.000 0.957 477 S CB -0.571 62.506 63.200 -0.204 0.000 0.764 477 S HN 0.654 nan 8.310 nan 0.000 0.514 478 R N -0.697 119.669 120.500 -0.224 0.000 2.300 478 R HA 0.129 4.469 4.340 -0.001 0.000 0.199 478 R C -0.478 175.824 176.300 0.004 0.000 0.920 478 R CA -0.099 55.968 56.100 -0.054 0.000 1.046 478 R CB 0.008 30.373 30.300 0.107 0.000 0.984 478 R HN 0.431 nan 8.270 nan 0.000 0.493 479 W N 2.549 123.646 121.300 -0.339 0.000 2.546 479 W HA 0.115 4.775 4.660 -0.001 0.000 0.323 479 W C 0.646 176.987 176.519 -0.297 0.000 1.272 479 W CA -1.337 55.730 57.345 -0.462 0.000 1.404 479 W CB 0.016 29.208 29.460 -0.445 0.000 1.411 479 W HN 0.034 nan 8.180 nan 0.000 0.480 480 D N 1.548 121.886 120.400 -0.104 0.000 2.149 480 D HA -0.141 4.498 4.640 -0.001 0.000 0.201 480 D C -0.273 175.750 176.300 -0.462 0.000 0.972 480 D CA 1.615 55.410 54.000 -0.341 0.000 0.835 480 D CB 0.331 40.847 40.800 -0.473 0.000 0.966 480 D HN 0.180 nan 8.370 nan 0.000 0.476 481 Y N -0.296 120.009 120.300 0.008 0.000 2.386 481 Y HA 0.402 4.952 4.550 -0.001 0.000 0.334 481 Y C -0.641 175.209 175.900 -0.084 0.000 1.002 481 Y CA -1.160 56.939 58.100 -0.002 0.000 1.068 481 Y CB 1.743 40.219 38.460 0.026 0.000 1.203 481 Y HN -0.265 nan 8.280 nan 0.000 0.443 482 L N 4.771 126.064 121.223 0.117 0.000 2.349 482 L HA 0.662 5.002 4.340 -0.001 0.000 0.278 482 L C -0.937 175.960 176.870 0.045 0.000 0.996 482 L CA -0.650 54.169 54.840 -0.035 0.000 0.825 482 L CB 0.779 42.847 42.059 0.015 0.000 1.243 482 L HN 0.601 nan 8.230 nan 0.000 0.412 483 I N 2.836 123.417 120.570 0.018 0.000 2.764 483 I HA 0.406 4.576 4.170 -0.001 0.000 0.294 483 I C 0.335 176.519 176.117 0.111 0.000 1.045 483 I CA -0.086 61.229 61.300 0.026 0.000 1.340 483 I CB 1.591 39.588 38.000 -0.004 0.000 1.436 483 I HN 0.737 nan 8.210 nan 0.000 0.567 484 S N 4.093 119.766 115.700 -0.044 0.000 2.546 484 S HA 0.545 5.015 4.470 -0.001 0.000 0.274 484 S C -2.361 172.047 174.600 -0.320 0.000 1.121 484 S CA -1.222 56.932 58.200 -0.077 0.000 0.887 484 S CB 2.037 65.199 63.200 -0.063 0.000 1.094 484 S HN 0.321 nan 8.310 nan 0.000 0.474 485 P HA 0.261 nan 4.420 nan 0.000 0.259 485 P C -0.789 176.402 177.300 -0.182 0.000 1.233 485 P CA 0.283 63.204 63.100 -0.299 0.000 0.827 485 P CB -0.262 31.351 31.700 -0.144 0.000 1.154 486 N N -3.193 115.392 118.700 -0.191 0.000 3.322 486 N HA 0.215 4.955 4.740 -0.001 0.000 0.233 486 N C 0.245 175.633 175.510 -0.204 0.000 1.399 486 N CA -0.880 52.062 53.050 -0.179 0.000 0.894 486 N CB 0.329 38.732 38.487 -0.140 0.000 1.440 486 N HN -0.446 nan 8.380 nan 0.000 0.503 487 R N -0.367 120.019 120.500 -0.190 0.000 2.152 487 R HA -0.062 4.277 4.340 -0.001 0.000 0.232 487 R C 1.404 177.577 176.300 -0.212 0.000 1.117 487 R CA 1.433 57.418 56.100 -0.193 0.000 0.981 487 R CB -0.856 29.346 30.300 -0.164 0.000 0.870 487 R HN 0.698 nan 8.270 nan 0.000 0.451 488 Y N -0.042 120.071 120.300 -0.312 0.000 2.165 488 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 488 Y C 1.928 177.593 175.900 -0.392 0.000 1.155 488 Y CA 2.208 60.131 58.100 -0.295 0.000 1.164 488 Y CB -0.250 38.080 38.460 -0.217 0.000 0.978 488 Y HN 0.087 nan 8.280 nan 0.000 0.513 489 S N -0.953 114.458 115.700 -0.482 0.000 2.406 489 S HA -0.115 4.355 4.470 -0.001 0.000 0.224 489 S C 1.873 175.785 174.600 -1.146 0.000 1.030 489 S CA 1.290 58.929 58.200 -0.935 0.000 0.958 489 S CB -0.456 62.246 63.200 -0.829 0.000 0.811 489 S HN 0.538 nan 8.310 nan 0.000 0.489 490 T N 2.065 116.218 114.554 -0.668 0.000 2.684 490 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 490 T C 1.791 176.287 174.700 -0.341 0.000 1.036 490 T CA 1.582 63.441 62.100 -0.403 0.000 1.148 490 T CB -0.353 68.380 68.868 -0.225 0.000 0.863 490 T HN 0.397 nan 8.240 nan 0.000 0.436 491 E N 0.472 120.455 120.200 -0.361 0.000 2.097 491 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 491 E C 1.995 178.346 176.600 -0.416 0.000 1.000 491 E CA 1.130 57.334 56.400 -0.327 0.000 0.804 491 E CB -0.274 29.235 29.700 -0.319 0.000 0.740 491 E HN 0.512 nan 8.360 nan 0.000 0.454 492 I N -0.458 119.735 120.570 -0.629 0.000 2.235 492 I HA -0.197 3.972 4.170 -0.001 0.000 0.241 492 I C 1.733 177.548 176.117 -0.502 0.000 1.085 492 I CA 0.462 61.311 61.300 -0.751 0.000 1.378 492 I CB -0.324 36.996 38.000 -1.133 0.000 1.076 492 I HN 0.112 nan 8.210 nan 0.000 0.415 493 F N 1.395 121.061 119.950 -0.473 0.000 2.063 493 F HA -0.290 4.237 4.527 -0.001 0.000 0.298 493 F C 2.718 178.346 175.800 -0.286 0.000 1.109 493 F CA 1.665 59.441 58.000 -0.374 0.000 1.212 493 F CB -1.458 37.518 39.000 -0.040 0.000 0.973 493 F HN 0.050 nan 8.300 nan 0.000 0.480 494 R N 0.181 120.674 120.500 -0.010 0.000 2.140 494 R HA -0.249 4.091 4.340 -0.001 0.000 0.250 494 R C 2.508 178.723 176.300 -0.143 0.000 1.150 494 R CA 2.175 58.247 56.100 -0.047 0.000 0.966 494 R CB -0.571 29.686 30.300 -0.071 0.000 0.869 494 R HN 0.312 nan 8.270 nan 0.000 0.445 495 S N -1.042 114.510 115.700 -0.246 0.000 2.356 495 S HA 0.059 4.528 4.470 -0.001 0.000 0.219 495 S C 2.001 176.274 174.600 -0.544 0.000 1.036 495 S CA 0.683 58.687 58.200 -0.326 0.000 0.965 495 S CB -0.214 62.816 63.200 -0.283 0.000 0.864 495 S HN 0.524 nan 8.310 nan 0.000 0.471 496 A N 0.209 122.678 122.820 -0.585 0.000 1.930 496 A HA 0.203 4.522 4.320 -0.001 0.000 0.217 496 A C 1.682 178.654 177.584 -1.020 0.000 1.175 496 A CA 1.036 52.585 52.037 -0.813 0.000 0.627 496 A CB -0.769 17.738 19.000 -0.822 0.000 0.815 496 A HN 0.681 nan 8.150 nan 0.000 0.443 497 F N -2.561 117.070 119.950 -0.532 0.000 2.664 497 F HA 0.138 4.665 4.527 -0.001 0.000 0.303 497 F C -0.187 175.619 175.800 0.011 0.000 1.092 497 F CA -0.611 57.189 58.000 -0.334 0.000 1.305 497 F CB 0.244 39.109 39.000 -0.224 0.000 1.054 497 F HN 0.302 nan 8.300 nan 0.000 0.565 498 W N 0.909 122.200 121.300 -0.015 0.000 6.199 498 W HA -0.229 4.431 4.660 -0.001 0.000 0.416 498 W C -0.365 176.139 176.519 -0.024 0.000 1.636 498 W CA -0.081 57.240 57.345 -0.040 0.000 1.040 498 W CB -1.879 27.538 29.460 -0.071 0.000 2.854 498 W HN -0.049 nan 8.180 nan 0.000 1.467 499 M N 0.156 119.850 119.600 0.155 0.000 2.654 499 M HA 0.362 4.841 4.480 -0.001 0.000 0.310 499 M C 0.437 176.787 176.300 0.083 0.000 1.211 499 M CA -0.257 55.123 55.300 0.132 0.000 0.947 499 M CB 0.992 33.698 32.600 0.176 0.000 1.647 499 M HN -0.124 nan 8.290 nan 0.000 0.481 500 D N 0.685 121.126 120.400 0.069 0.000 2.391 500 D HA 0.166 4.805 4.640 -0.001 0.000 0.245 500 D C 0.570 176.899 176.300 0.049 0.000 1.069 500 D CA -0.282 53.744 54.000 0.044 0.000 0.831 500 D CB 1.408 42.226 40.800 0.030 0.000 1.204 500 D HN 0.670 nan 8.370 nan 0.000 0.503 501 E N 1.938 122.157 120.200 0.032 0.000 2.233 501 E HA -0.276 4.073 4.350 -0.001 0.000 0.199 501 E C 0.962 177.587 176.600 0.042 0.000 1.004 501 E CA 1.389 57.807 56.400 0.030 0.000 0.819 501 E CB 0.215 29.916 29.700 0.002 0.000 0.738 501 E HN 0.464 nan 8.360 nan 0.000 0.478 502 E N -0.281 119.944 120.200 0.041 0.000 2.187 502 E HA -0.223 4.126 4.350 -0.001 0.000 0.199 502 E C 1.723 178.378 176.600 0.091 0.000 1.004 502 E CA 1.209 57.641 56.400 0.053 0.000 0.813 502 E CB -0.002 29.721 29.700 0.038 0.000 0.736 502 E HN 0.289 nan 8.360 nan 0.000 0.468 503 R N -0.238 120.322 120.500 0.099 0.000 2.362 503 R HA 0.248 4.588 4.340 -0.001 0.000 0.227 503 R C 0.163 176.578 176.300 0.191 0.000 0.905 503 R CA -0.153 56.039 56.100 0.153 0.000 1.067 503 R CB 0.587 30.940 30.300 0.087 0.000 1.078 503 R HN 0.049 nan 8.270 nan 0.000 0.516 504 I N 2.335 122.985 120.570 0.135 0.000 2.304 504 I HA 0.138 4.308 4.170 -0.001 0.000 0.291 504 I C -0.195 175.959 176.117 0.062 0.000 1.018 504 I CA -0.420 60.952 61.300 0.119 0.000 1.260 504 I CB 1.168 39.233 38.000 0.109 0.000 1.390 504 I HN -0.086 nan 8.210 nan 0.000 0.475 505 L N 7.256 128.502 121.223 0.039 0.000 2.282 505 L HA 0.269 4.609 4.340 -0.001 0.000 0.287 505 L C 0.613 177.401 176.870 -0.136 0.000 1.075 505 L CA -0.252 54.547 54.840 -0.069 0.000 0.839 505 L CB -0.077 41.933 42.059 -0.083 0.000 1.219 505 L HN 0.566 nan 8.230 nan 0.000 0.434 506 E N 4.593 124.698 120.200 -0.158 0.000 1.999 506 E HA 0.035 4.385 4.350 -0.001 0.000 0.296 506 E C 0.889 177.341 176.600 -0.247 0.000 1.187 506 E CA 0.039 56.329 56.400 -0.183 0.000 1.229 506 E CB 0.186 29.792 29.700 -0.156 0.000 1.131 506 E HN 0.692 nan 8.360 nan 0.000 0.478 507 I N -2.666 117.737 120.570 -0.280 0.000 4.227 507 I HA 0.360 4.530 4.170 -0.001 0.000 0.334 507 I C 0.805 176.792 176.117 -0.217 0.000 1.341 507 I CA -0.377 60.733 61.300 -0.317 0.000 1.123 507 I CB 0.586 38.305 38.000 -0.469 0.000 1.097 507 I HN 0.236 nan 8.210 nan 0.000 0.399 508 G N 1.299 109.960 108.800 -0.230 0.000 2.730 508 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.686 508 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.686 508 G C -1.104 173.693 174.900 -0.173 0.000 1.343 508 G CA -0.756 44.222 45.100 -0.204 0.000 0.826 508 G HN 0.209 nan 8.290 nan 0.000 0.582 509 Y N 1.188 121.508 120.300 0.034 0.000 2.335 509 Y HA 0.407 4.956 4.550 -0.001 0.000 0.331 509 Y C -0.779 175.132 175.900 0.018 0.000 1.094 509 Y CA -1.359 56.773 58.100 0.053 0.000 1.253 509 Y CB 1.335 39.849 38.460 0.090 0.000 1.203 509 Y HN 0.284 nan 8.280 nan 0.000 0.508 510 P HA -0.187 nan 4.420 nan 0.000 0.218 510 P C 1.177 178.433 177.300 -0.073 0.000 1.148 510 P CA 1.700 64.859 63.100 0.098 0.000 0.822 510 P CB 0.184 31.989 31.700 0.176 0.000 0.784 511 R N -0.780 119.696 120.500 -0.040 0.000 2.148 511 R HA 0.005 4.344 4.340 -0.001 0.000 0.227 511 R C 1.322 177.467 176.300 -0.259 0.000 1.103 511 R CA 1.326 57.247 56.100 -0.299 0.000 0.983 511 R CB -1.103 29.182 30.300 -0.025 0.000 0.874 511 R HN 0.087 nan 8.270 nan 0.000 0.451 512 N N 0.968 119.660 118.700 -0.013 0.000 2.467 512 N HA -0.062 4.677 4.740 -0.001 0.000 0.184 512 N C 0.382 175.905 175.510 0.021 0.000 1.106 512 N CA 0.647 53.734 53.050 0.063 0.000 0.892 512 N CB -0.114 38.476 38.487 0.171 0.000 0.969 512 N HN 0.245 nan 8.380 nan 0.000 0.454 513 D N 0.464 120.834 120.400 -0.051 0.000 2.160 513 D HA -0.165 4.475 4.640 -0.001 0.000 0.189 513 D C 1.910 178.230 176.300 0.034 0.000 1.003 513 D CA 1.409 55.405 54.000 -0.006 0.000 0.846 513 D CB -0.369 40.430 40.800 -0.002 0.000 0.949 513 D HN 0.230 nan 8.370 nan 0.000 0.446 514 V N -0.843 119.081 119.914 0.017 0.000 3.383 514 V HA -0.074 4.045 4.120 -0.001 0.000 0.272 514 V C 2.006 178.194 176.094 0.157 0.000 1.181 514 V CA 0.899 63.272 62.300 0.122 0.000 1.171 514 V CB -0.873 31.081 31.823 0.218 0.000 0.800 514 V HN 0.185 nan 8.190 nan 0.000 0.515 515 L N -0.756 120.546 121.223 0.133 0.000 2.313 515 L HA 0.042 4.382 4.340 -0.001 0.000 0.214 515 L C 2.383 179.323 176.870 0.117 0.000 1.119 515 L CA 0.642 55.570 54.840 0.147 0.000 0.809 515 L CB -0.170 41.976 42.059 0.145 0.000 0.933 515 L HN 0.299 nan 8.230 nan 0.000 0.449 516 V N -0.656 119.320 119.914 0.103 0.000 2.581 516 V HA -0.024 4.095 4.120 -0.001 0.000 0.240 516 V C 1.697 177.842 176.094 0.085 0.000 1.054 516 V CA 0.955 63.310 62.300 0.092 0.000 1.076 516 V CB -0.221 31.652 31.823 0.082 0.000 0.748 516 V HN 0.416 nan 8.190 nan 0.000 0.474 517 N N 0.620 119.372 118.700 0.086 0.000 2.461 517 N HA 0.038 4.777 4.740 -0.001 0.000 0.188 517 N C 1.231 176.789 175.510 0.079 0.000 1.134 517 N CA 0.523 53.619 53.050 0.076 0.000 0.878 517 N CB 0.162 38.692 38.487 0.072 0.000 0.972 517 N HN 0.425 nan 8.380 nan 0.000 0.456 518 R N -0.871 119.696 120.500 0.111 0.000 2.526 518 R HA 0.302 4.642 4.340 -0.001 0.000 0.346 518 R C 0.907 177.315 176.300 0.180 0.000 0.926 518 R CA 0.016 56.206 56.100 0.149 0.000 1.147 518 R CB 0.171 30.582 30.300 0.185 0.000 1.629 518 R HN -0.002 nan 8.270 nan 0.000 0.516 519 A N 1.471 124.373 122.820 0.138 0.000 2.234 519 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 519 A C 1.113 178.760 177.584 0.105 0.000 1.167 519 A CA 1.249 53.358 52.037 0.120 0.000 0.698 519 A CB -0.163 18.887 19.000 0.083 0.000 0.779 519 A HN 0.190 nan 8.150 nan 0.000 0.475 520 N N -0.836 117.927 118.700 0.105 0.000 2.143 520 N HA 0.021 4.760 4.740 -0.001 0.000 0.222 520 N C -0.539 175.032 175.510 0.102 0.000 1.264 520 N CA -0.141 52.962 53.050 0.088 0.000 0.897 520 N CB 0.263 38.789 38.487 0.065 0.000 1.092 520 N HN 0.342 nan 8.380 nan 0.000 0.516 521 D N 2.203 122.686 120.400 0.138 0.000 2.441 521 D HA 0.007 4.646 4.640 -0.001 0.000 0.243 521 D C 1.071 177.475 176.300 0.174 0.000 1.257 521 D CA 0.144 54.237 54.000 0.156 0.000 1.027 521 D CB 0.685 41.596 40.800 0.185 0.000 1.084 521 D HN -0.027 nan 8.370 nan 0.000 0.514 522 Q N 2.153 122.024 119.800 0.119 0.000 2.084 522 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 522 Q C 1.502 177.565 176.000 0.106 0.000 0.978 522 Q CA 0.959 56.822 55.803 0.099 0.000 0.844 522 Q CB 0.026 28.806 28.738 0.070 0.000 0.898 522 Q HN 0.690 nan 8.270 nan 0.000 0.426 523 E N -0.745 119.526 120.200 0.119 0.000 2.265 523 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 523 E C 1.380 178.084 176.600 0.173 0.000 0.996 523 E CA 0.626 57.098 56.400 0.119 0.000 0.832 523 E CB 0.068 29.831 29.700 0.106 0.000 0.756 523 E HN 0.317 nan 8.360 nan 0.000 0.491 524 Y N 0.206 120.544 120.300 0.064 0.000 2.476 524 Y HA 0.111 4.661 4.550 -0.001 0.000 0.283 524 Y C 1.746 177.698 175.900 0.086 0.000 1.109 524 Y CA 0.413 58.560 58.100 0.078 0.000 1.246 524 Y CB 0.107 38.617 38.460 0.085 0.000 1.068 524 Y HN -0.032 nan 8.280 nan 0.000 0.552 525 L N -0.025 121.214 121.223 0.026 0.000 2.275 525 L HA -0.144 4.196 4.340 -0.001 0.000 0.215 525 L C 1.270 178.111 176.870 -0.048 0.000 1.119 525 L CA 1.304 56.115 54.840 -0.049 0.000 0.790 525 L CB -0.367 41.715 42.059 0.039 0.000 0.919 525 L HN 0.225 nan 8.230 nan 0.000 0.443 526 D N -0.325 120.073 120.400 -0.003 0.000 2.240 526 D HA -0.096 4.544 4.640 -0.001 0.000 0.206 526 D C 1.979 178.282 176.300 0.006 0.000 0.963 526 D CA 0.560 54.566 54.000 0.010 0.000 0.863 526 D CB 0.266 41.087 40.800 0.034 0.000 0.973 526 D HN 0.288 nan 8.370 nan 0.000 0.501 527 E N 0.610 120.815 120.200 0.008 0.000 2.038 527 E HA -0.154 4.196 4.350 -0.001 0.000 0.195 527 E C 2.276 178.890 176.600 0.023 0.000 1.000 527 E CA 0.737 57.160 56.400 0.037 0.000 0.803 527 E CB -0.022 29.727 29.700 0.083 0.000 0.750 527 E HN 0.248 nan 8.360 nan 0.000 0.448 528 I N 0.633 121.147 120.570 -0.093 0.000 2.127 528 I HA -0.341 3.829 4.170 -0.001 0.000 0.241 528 I C 2.568 178.647 176.117 -0.063 0.000 1.075 528 I CA 1.372 62.611 61.300 -0.102 0.000 1.334 528 I CB -0.312 37.571 38.000 -0.194 0.000 1.040 528 I HN 0.063 nan 8.210 nan 0.000 0.405 529 R N 0.243 120.711 120.500 -0.052 0.000 2.083 529 R HA -0.165 4.175 4.340 -0.001 0.000 0.237 529 R C 2.273 178.572 176.300 -0.002 0.000 1.137 529 R CA 2.096 58.177 56.100 -0.032 0.000 0.951 529 R CB -0.778 29.513 30.300 -0.015 0.000 0.851 529 R HN 0.522 nan 8.270 nan 0.000 0.434 530 T N -2.889 111.678 114.554 0.021 0.000 3.148 530 T HA -0.074 4.275 4.350 -0.001 0.000 0.253 530 T C 1.507 176.239 174.700 0.053 0.000 1.134 530 T CA 0.733 62.849 62.100 0.027 0.000 1.051 530 T CB -0.160 68.720 68.868 0.020 0.000 0.959 530 T HN 0.439 nan 8.240 nan 0.000 0.525 531 H N 0.169 119.213 119.070 -0.043 0.000 2.436 531 H HA 0.315 4.870 4.556 -0.001 0.000 0.294 531 H C 1.590 176.874 175.328 -0.072 0.000 1.048 531 H CA 0.669 56.694 56.048 -0.038 0.000 1.353 531 H CB -0.000 29.750 29.762 -0.020 0.000 1.414 531 H HN 0.315 nan 8.280 nan 0.000 0.536 532 L N 0.469 121.753 121.223 0.101 0.000 2.628 532 L HA 0.081 4.421 4.340 -0.001 0.000 0.229 532 L C 0.064 176.928 176.870 -0.010 0.000 1.137 532 L CA -0.058 54.780 54.840 -0.003 0.000 0.909 532 L CB 0.217 42.184 42.059 -0.153 0.000 1.137 532 L HN 0.383 nan 8.230 nan 0.000 0.470 533 N N 0.719 119.422 118.700 0.006 0.000 2.735 533 N HA -0.188 4.552 4.740 -0.001 0.000 0.248 533 N C -0.195 175.313 175.510 -0.002 0.000 1.083 533 N CA 0.716 53.766 53.050 0.000 0.000 0.703 533 N CB -1.397 37.090 38.487 -0.001 0.000 1.005 533 N HN 0.318 nan 8.380 nan 0.000 0.550 534 L N 1.063 122.281 121.223 -0.007 0.000 2.367 534 L HA 0.247 4.587 4.340 -0.001 0.000 0.275 534 L C -1.216 175.661 176.870 0.011 0.000 1.129 534 L CA -1.288 53.550 54.840 -0.003 0.000 0.839 534 L CB 0.093 42.144 42.059 -0.014 0.000 1.133 534 L HN -0.137 nan 8.230 nan 0.000 0.453 535 P HA -0.089 nan 4.420 nan 0.000 0.269 535 P C 0.177 177.489 177.300 0.021 0.000 1.185 535 P CA 0.339 63.456 63.100 0.029 0.000 0.769 535 P CB 0.473 32.201 31.700 0.047 0.000 0.809 536 S N 0.071 115.781 115.700 0.017 0.000 2.503 536 S HA -0.049 4.420 4.470 -0.001 0.000 0.217 536 S C 0.852 175.457 174.600 0.009 0.000 0.999 536 S CA 0.724 58.931 58.200 0.013 0.000 0.914 536 S CB -0.163 63.044 63.200 0.011 0.000 0.782 536 S HN 0.682 nan 8.310 nan 0.000 0.520 537 D N 0.553 120.958 120.400 0.007 0.000 2.469 537 D HA 0.159 4.799 4.640 -0.001 0.000 0.213 537 D C -0.079 176.211 176.300 -0.017 0.000 1.135 537 D CA -0.125 53.872 54.000 -0.004 0.000 0.834 537 D CB 0.117 40.912 40.800 -0.007 0.000 1.009 537 D HN 0.133 nan 8.370 nan 0.000 0.507 538 K N 0.875 121.274 120.400 -0.002 0.000 2.221 538 K HA 0.361 4.681 4.320 -0.001 0.000 0.258 538 K C 0.070 176.672 176.600 0.004 0.000 0.944 538 K CA -0.687 55.594 56.287 -0.010 0.000 0.823 538 K CB 2.514 35.040 32.500 0.044 0.000 1.113 538 K HN -0.160 nan 8.250 nan 0.000 0.431 539 K N 1.149 121.520 120.400 -0.048 0.000 2.219 539 K HA 0.254 4.574 4.320 -0.001 0.000 0.258 539 K C -0.273 176.456 176.600 0.216 0.000 1.008 539 K CA -0.513 55.804 56.287 0.050 0.000 0.928 539 K CB 0.956 33.450 32.500 -0.010 0.000 0.983 539 K HN 0.177 nan 8.250 nan 0.000 0.484 540 V N 3.290 123.330 119.914 0.209 0.000 2.513 540 V HA 0.388 4.507 4.120 -0.001 0.000 0.299 540 V C -0.100 176.079 176.094 0.142 0.000 1.035 540 V CA -0.714 61.680 62.300 0.157 0.000 0.889 540 V CB 1.358 33.236 31.823 0.091 0.000 0.988 540 V HN 0.573 nan 8.190 nan 0.000 0.440 541 I N 5.008 125.603 120.570 0.042 0.000 2.418 541 I HA 0.447 4.616 4.170 -0.001 0.000 0.287 541 I C -0.268 175.807 176.117 -0.070 0.000 1.008 541 I CA -0.276 60.991 61.300 -0.055 0.000 1.104 541 I CB 1.764 39.638 38.000 -0.210 0.000 1.264 541 I HN 0.533 nan 8.210 nan 0.000 0.438 542 M N 6.540 126.105 119.600 -0.059 0.000 2.318 542 M HA 0.377 4.857 4.480 -0.001 0.000 0.347 542 M C -1.798 174.498 176.300 -0.007 0.000 1.175 542 M CA -0.500 54.767 55.300 -0.054 0.000 1.075 542 M CB 1.650 34.214 32.600 -0.061 0.000 1.614 542 M HN 0.515 nan 8.290 nan 0.000 0.456 543 Y N 3.070 123.287 120.300 -0.139 0.000 2.361 543 Y HA 0.665 5.215 4.550 -0.001 0.000 0.337 543 Y C -1.514 174.341 175.900 -0.075 0.000 0.965 543 Y CA -1.153 56.877 58.100 -0.117 0.000 1.091 543 Y CB 1.726 40.114 38.460 -0.119 0.000 1.182 543 Y HN 0.668 nan 8.280 nan 0.000 0.450 544 A N 8.137 130.669 122.820 -0.480 0.000 2.984 544 A HA 0.548 4.867 4.320 -0.001 0.000 0.320 544 A C -3.183 174.135 177.584 -0.445 0.000 1.142 544 A CA -1.430 50.366 52.037 -0.402 0.000 0.772 544 A CB 0.096 19.003 19.000 -0.155 0.000 1.195 544 A HN 0.456 nan 8.150 nan 0.000 0.459 545 P HA 0.359 nan 4.420 nan 0.000 0.279 545 P C 0.541 177.766 177.300 -0.125 0.000 1.239 545 P CA 0.188 63.064 63.100 -0.373 0.000 0.789 545 P CB 0.935 32.427 31.700 -0.348 0.000 0.933 546 T N -0.636 113.899 114.554 -0.031 0.000 2.828 546 T HA 0.092 4.441 4.350 -0.001 0.000 0.290 546 T C -0.012 174.801 174.700 0.188 0.000 1.019 546 T CA -0.869 61.297 62.100 0.111 0.000 1.031 546 T CB 0.542 69.514 68.868 0.175 0.000 1.001 546 T HN 0.432 nan 8.240 nan 0.000 0.531 547 W N 1.567 122.915 121.300 0.081 0.000 2.181 547 W HA 0.298 4.958 4.660 -0.001 0.000 0.335 547 W C -0.479 176.120 176.519 0.133 0.000 1.310 547 W CA -0.593 56.809 57.345 0.095 0.000 1.226 547 W CB 0.386 29.901 29.460 0.092 0.000 1.155 547 W HN 0.653 nan 8.180 nan 0.000 0.565 548 R N 4.490 124.463 120.500 -0.878 0.000 2.483 548 R HA 0.076 4.416 4.340 -0.001 0.000 0.303 548 R C 0.661 176.293 176.300 -1.113 0.000 0.987 548 R CA -0.624 55.055 56.100 -0.703 0.000 0.881 548 R CB 1.566 31.687 30.300 -0.298 0.000 1.177 548 R HN 0.466 nan 8.270 nan 0.000 0.451 549 D N 1.411 121.438 120.400 -0.622 0.000 2.156 549 D HA -0.302 4.338 4.640 -0.001 0.000 0.190 549 D C 1.234 177.419 176.300 -0.192 0.000 0.998 549 D CA 1.573 55.422 54.000 -0.252 0.000 0.842 549 D CB 0.017 40.805 40.800 -0.020 0.000 0.974 549 D HN 0.584 nan 8.370 nan 0.000 0.447 550 D N 0.407 120.732 120.400 -0.125 0.000 3.818 550 D HA -0.299 4.341 4.640 -0.001 0.000 0.506 550 D C 1.449 177.720 176.300 -0.049 0.000 1.227 550 D CA 1.941 55.898 54.000 -0.072 0.000 1.422 550 D CB -0.412 40.346 40.800 -0.070 0.000 0.651 550 D HN 0.426 nan 8.370 nan 0.000 0.626 551 E N -1.050 119.078 120.200 -0.120 0.000 2.515 551 E HA -0.055 4.294 4.350 -0.001 0.000 0.201 551 E C 0.469 177.078 176.600 0.015 0.000 1.071 551 E CA -0.448 55.916 56.400 -0.060 0.000 0.880 551 E CB -0.171 29.482 29.700 -0.078 0.000 0.828 551 E HN 0.313 nan 8.360 nan 0.000 0.540 552 F N 1.731 121.648 119.950 -0.054 0.000 2.427 552 F HA 0.177 4.703 4.527 -0.001 0.000 0.352 552 F C -0.080 175.726 175.800 0.010 0.000 1.100 552 F CA -0.596 57.437 58.000 0.055 0.000 1.191 552 F CB 0.627 39.742 39.000 0.192 0.000 1.128 552 F HN -0.300 nan 8.300 nan 0.000 0.533 553 V N 0.961 120.576 119.914 -0.499 0.000 3.023 553 V HA 0.451 4.571 4.120 -0.001 0.000 0.294 553 V C -0.293 175.501 176.094 -0.501 0.000 1.324 553 V CA -1.442 60.665 62.300 -0.321 0.000 0.979 553 V CB 0.947 32.663 31.823 -0.178 0.000 1.093 553 V HN 0.797 nan 8.190 nan 0.000 0.434 554 S N 1.912 117.433 115.700 -0.298 0.000 3.766 554 S HA -0.169 4.301 4.470 -0.001 0.000 0.416 554 S C 0.750 175.173 174.600 -0.294 0.000 0.902 554 S CA 1.090 59.120 58.200 -0.284 0.000 1.283 554 S CB -1.325 61.606 63.200 -0.448 0.000 0.891 554 S HN 1.585 nan 8.310 nan 0.000 0.556 555 K N -1.291 119.020 120.400 -0.149 0.000 3.596 555 K HA -0.231 4.088 4.320 -0.001 0.000 0.295 555 K C 0.891 177.426 176.600 -0.109 0.000 1.230 555 K CA 1.957 58.227 56.287 -0.030 0.000 1.029 555 K CB -1.617 30.884 32.500 0.002 0.000 1.303 555 K HN 1.922 nan 8.250 nan 0.000 0.442 556 G N -0.431 108.057 108.800 -0.521 0.000 2.160 556 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.244 556 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.244 556 G C 0.674 175.450 174.900 -0.206 0.000 1.022 556 G CA 0.678 45.481 45.100 -0.495 0.000 0.741 556 G HN 0.151 nan 8.290 nan 0.000 0.508 557 K N -0.615 119.664 120.400 -0.202 0.000 2.017 557 K HA 0.115 4.435 4.320 -0.001 0.000 0.207 557 K C 1.018 177.639 176.600 0.034 0.000 1.035 557 K CA 1.524 57.796 56.287 -0.026 0.000 0.947 557 K CB -0.156 32.409 32.500 0.108 0.000 0.749 557 K HN 0.757 nan 8.250 nan 0.000 0.443 558 Y N 1.937 122.207 120.300 -0.050 0.000 2.356 558 Y HA 0.439 4.989 4.550 -0.001 0.000 0.334 558 Y C -0.187 175.701 175.900 -0.019 0.000 0.958 558 Y CA -2.509 55.575 58.100 -0.025 0.000 1.196 558 Y CB 0.191 38.646 38.460 -0.008 0.000 1.137 558 Y HN -0.141 nan 8.280 nan 0.000 0.485 559 L N 1.007 122.251 121.223 0.035 0.000 2.468 559 L HA 0.606 4.945 4.340 -0.001 0.000 0.254 559 L C -0.676 176.272 176.870 0.130 0.000 1.171 559 L CA -1.502 53.354 54.840 0.027 0.000 0.809 559 L CB 0.107 42.180 42.059 0.023 0.000 1.155 559 L HN 0.623 nan 8.230 nan 0.000 0.473 560 F N 1.246 121.197 119.950 0.003 0.000 2.384 560 F HA 0.368 4.894 4.527 -0.001 0.000 0.338 560 F C 0.727 176.537 175.800 0.017 0.000 1.103 560 F CA -0.443 57.571 58.000 0.024 0.000 1.157 560 F CB 0.703 39.710 39.000 0.013 0.000 1.167 560 F HN 0.819 nan 8.300 nan 0.000 0.529 561 E N 5.305 125.160 120.200 -0.576 0.000 2.534 561 E HA 0.012 4.361 4.350 -0.001 0.000 0.264 561 E C -0.471 176.057 176.600 -0.120 0.000 0.981 561 E CA -0.333 55.865 56.400 -0.336 0.000 0.948 561 E CB 0.293 29.736 29.700 -0.429 0.000 0.934 561 E HN 0.583 nan 8.360 nan 0.000 0.459 562 L N 2.275 123.459 121.223 -0.064 0.000 2.573 562 L HA -0.117 4.223 4.340 -0.001 0.000 0.290 562 L C 1.407 178.252 176.870 -0.041 0.000 1.247 562 L CA 0.013 54.841 54.840 -0.019 0.000 0.876 562 L CB -0.136 41.917 42.059 -0.010 0.000 1.123 562 L HN 0.580 nan 8.230 nan 0.000 0.505 563 K N 1.947 122.284 120.400 -0.106 0.000 2.280 563 K HA -0.060 4.260 4.320 -0.001 0.000 0.202 563 K C 1.667 178.251 176.600 -0.028 0.000 1.047 563 K CA 0.904 57.100 56.287 -0.152 0.000 0.942 563 K CB -0.146 31.972 32.500 -0.637 0.000 0.739 563 K HN 0.541 nan 8.250 nan 0.000 0.457 564 I N 0.703 121.278 120.570 0.008 0.000 2.850 564 I HA -0.209 3.961 4.170 -0.001 0.000 0.266 564 I C -0.476 175.451 176.117 -0.316 0.000 1.257 564 I CA 0.480 61.631 61.300 -0.248 0.000 1.465 564 I CB 0.039 37.752 38.000 -0.478 0.000 1.091 564 I HN 0.366 nan 8.210 nan 0.000 0.467 565 D N 0.487 120.787 120.400 -0.166 0.000 4.621 565 D HA -0.206 4.434 4.640 -0.001 0.000 0.241 565 D C 0.548 176.791 176.300 -0.094 0.000 1.065 565 D CA 0.367 54.318 54.000 -0.082 0.000 1.247 565 D CB -0.716 40.087 40.800 0.005 0.000 0.793 565 D HN 0.249 nan 8.370 nan 0.000 0.391 566 L N 2.441 123.593 121.223 -0.118 0.000 2.131 566 L HA -0.075 4.265 4.340 -0.001 0.000 0.206 566 L C 2.182 179.071 176.870 0.032 0.000 1.087 566 L CA 0.602 55.336 54.840 -0.176 0.000 0.767 566 L CB -0.190 41.539 42.059 -0.550 0.000 0.917 566 L HN 0.370 nan 8.230 nan 0.000 0.441 567 D N 0.084 120.578 120.400 0.157 0.000 2.149 567 D HA -0.212 4.427 4.640 -0.001 0.000 0.198 567 D C 1.802 178.213 176.300 0.186 0.000 0.990 567 D CA 1.223 55.398 54.000 0.293 0.000 0.839 567 D CB -0.020 40.909 40.800 0.215 0.000 0.948 567 D HN 0.261 nan 8.370 nan 0.000 0.460 568 N N 0.384 119.157 118.700 0.122 0.000 2.062 568 N HA -0.089 4.650 4.740 -0.001 0.000 0.191 568 N C 2.054 177.598 175.510 0.057 0.000 1.042 568 N CA 0.888 53.992 53.050 0.090 0.000 0.845 568 N CB -0.407 38.184 38.487 0.174 0.000 1.024 568 N HN 0.091 nan 8.380 nan 0.000 0.424 569 L N -0.577 120.685 121.223 0.064 0.000 2.081 569 L HA -0.232 4.108 4.340 -0.001 0.000 0.212 569 L C 2.090 178.975 176.870 0.026 0.000 1.080 569 L CA 1.189 56.087 54.840 0.097 0.000 0.754 569 L CB -0.703 41.453 42.059 0.162 0.000 0.893 569 L HN 0.335 nan 8.230 nan 0.000 0.433 570 Y N 1.084 121.215 120.300 -0.281 0.000 2.181 570 Y HA -0.239 4.310 4.550 -0.000 0.000 0.288 570 Y C 2.606 178.261 175.900 -0.409 0.000 1.146 570 Y CA 1.336 58.981 58.100 -0.758 0.000 1.164 570 Y CB -0.270 38.008 38.460 -0.302 0.000 0.982 570 Y HN 0.052 nan 8.280 nan 0.000 0.515 571 K N -0.371 119.937 120.400 -0.153 0.000 2.026 571 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 571 K C 1.891 178.403 176.600 -0.147 0.000 1.048 571 K CA 1.626 57.804 56.287 -0.182 0.000 0.929 571 K CB 0.031 32.472 32.500 -0.098 0.000 0.713 571 K HN 0.260 nan 8.250 nan 0.000 0.439 572 E N 0.119 120.266 120.200 -0.089 0.000 2.170 572 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 572 E C 1.797 178.392 176.600 -0.008 0.000 0.981 572 E CA 0.881 57.252 56.400 -0.049 0.000 0.830 572 E CB 0.296 29.976 29.700 -0.035 0.000 0.775 572 E HN 0.306 nan 8.360 nan 0.000 0.470 573 L N -1.033 120.192 121.223 0.002 0.000 2.878 573 L HA 0.303 4.642 4.340 -0.001 0.000 0.253 573 L C 2.127 179.078 176.870 0.135 0.000 1.135 573 L CA 0.311 55.259 54.840 0.180 0.000 0.943 573 L CB 0.086 42.309 42.059 0.274 0.000 1.307 573 L HN 0.034 nan 8.230 nan 0.000 0.545 574 G N 0.556 109.264 108.800 -0.153 0.000 2.517 574 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.222 574 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.222 574 G C 1.011 175.905 174.900 -0.011 0.000 1.109 574 G CA 1.280 46.264 45.100 -0.193 0.000 0.746 574 G HN 0.268 nan 8.290 nan 0.000 0.576 575 D N 0.285 120.661 120.400 -0.039 0.000 2.162 575 D HA 0.005 4.644 4.640 -0.001 0.000 0.205 575 D C 1.717 177.997 176.300 -0.033 0.000 0.964 575 D CA 0.714 54.692 54.000 -0.035 0.000 0.847 575 D CB -0.086 40.678 40.800 -0.060 0.000 0.988 575 D HN 0.146 nan 8.370 nan 0.000 0.480 576 D N -1.327 119.039 120.400 -0.056 0.000 2.367 576 D HA 0.040 4.679 4.640 -0.001 0.000 0.207 576 D C -0.039 176.013 176.300 -0.413 0.000 1.034 576 D CA 0.307 54.157 54.000 -0.249 0.000 0.861 576 D CB 0.694 41.280 40.800 -0.356 0.000 0.943 576 D HN 0.196 nan 8.370 nan 0.000 0.515 577 Y N -0.937 119.437 120.300 0.122 0.000 2.665 577 Y HA 0.544 5.094 4.550 -0.001 0.000 0.336 577 Y C -0.314 175.743 175.900 0.262 0.000 1.085 577 Y CA -1.128 57.075 58.100 0.171 0.000 1.096 577 Y CB 1.917 40.489 38.460 0.186 0.000 1.301 577 Y HN -0.415 nan 8.280 nan 0.000 0.493 578 V N 2.330 122.476 119.914 0.387 0.000 2.969 578 V HA 0.528 4.647 4.120 -0.001 0.000 0.304 578 V C -1.740 174.291 176.094 -0.106 0.000 1.192 578 V CA -0.828 61.551 62.300 0.133 0.000 0.962 578 V CB 2.199 34.076 31.823 0.090 0.000 1.045 578 V HN 0.663 nan 8.190 nan 0.000 0.428 579 I N 6.605 126.893 120.570 -0.469 0.000 2.382 579 I HA 0.485 4.654 4.170 -0.001 0.000 0.285 579 I C -0.908 175.030 176.117 -0.299 0.000 1.007 579 I CA -0.713 60.344 61.300 -0.404 0.000 1.142 579 I CB 1.184 38.844 38.000 -0.566 0.000 1.289 579 I HN 0.589 nan 8.210 nan 0.000 0.453 580 L N 8.136 129.257 121.223 -0.171 0.000 2.385 580 L HA 0.263 4.603 4.340 -0.001 0.000 0.281 580 L C -0.405 176.407 176.870 -0.095 0.000 1.106 580 L CA -0.217 54.543 54.840 -0.132 0.000 0.856 580 L CB 0.311 42.307 42.059 -0.104 0.000 1.186 580 L HN 0.498 nan 8.230 nan 0.000 0.453 581 L N 5.189 126.356 121.223 -0.093 0.000 2.260 581 L HA 0.357 4.697 4.340 -0.001 0.000 0.289 581 L C 0.470 177.313 176.870 -0.044 0.000 1.057 581 L CA -0.165 54.655 54.840 -0.034 0.000 0.811 581 L CB 0.733 42.766 42.059 -0.043 0.000 1.184 581 L HN 0.574 nan 8.230 nan 0.000 0.429 582 R N 4.841 125.305 120.500 -0.061 0.000 2.332 582 R HA 0.440 4.779 4.340 -0.001 0.000 0.306 582 R C -0.559 175.697 176.300 -0.073 0.000 1.117 582 R CA -0.513 55.547 56.100 -0.066 0.000 1.108 582 R CB 0.469 30.721 30.300 -0.081 0.000 1.126 582 R HN 0.443 nan 8.270 nan 0.000 0.548 583 M N 1.800 121.384 119.600 -0.026 0.000 2.513 583 M HA 0.483 4.963 4.480 -0.001 0.000 0.291 583 M C 0.519 176.849 176.300 0.050 0.000 1.190 583 M CA -1.095 54.210 55.300 0.009 0.000 0.960 583 M CB 0.567 33.193 32.600 0.043 0.000 1.517 583 M HN 0.528 nan 8.290 nan 0.000 0.499 584 A N 0.281 123.171 122.820 0.116 0.000 2.425 584 A HA 0.178 4.497 4.320 -0.001 0.000 0.242 584 A C 0.726 178.361 177.584 0.085 0.000 1.077 584 A CA -0.242 51.869 52.037 0.123 0.000 0.781 584 A CB -0.386 18.742 19.000 0.213 0.000 1.020 584 A HN 0.942 nan 8.150 nan 0.000 0.494 585 Y N 0.651 120.908 120.300 -0.072 0.000 2.483 585 Y HA -0.078 4.471 4.550 -0.001 0.000 0.291 585 Y C 1.230 177.112 175.900 -0.029 0.000 1.143 585 Y CA 1.573 59.638 58.100 -0.058 0.000 1.289 585 Y CB -0.299 38.108 38.460 -0.088 0.000 0.983 585 Y HN 0.402 nan 8.280 nan 0.000 0.556 586 L N -0.125 120.731 121.223 -0.612 0.000 2.202 586 L HA -0.005 4.335 4.340 -0.001 0.000 0.205 586 L C 2.300 179.111 176.870 -0.097 0.000 1.083 586 L CA 0.514 55.038 54.840 -0.526 0.000 0.790 586 L CB -0.137 41.635 42.059 -0.479 0.000 0.942 586 L HN 0.272 nan 8.230 nan 0.000 0.452 587 I N -1.398 119.207 120.570 0.059 0.000 2.315 587 I HA -0.266 3.903 4.170 -0.001 0.000 0.248 587 I C 2.722 178.861 176.117 0.038 0.000 1.117 587 I CA 1.010 62.371 61.300 0.103 0.000 1.404 587 I CB -0.319 37.781 38.000 0.168 0.000 1.071 587 I HN 0.214 nan 8.210 nan 0.000 0.419 588 S N 2.592 118.304 115.700 0.019 0.000 2.363 588 S HA -0.200 4.270 4.470 -0.001 0.000 0.218 588 S C 1.409 176.016 174.600 0.010 0.000 1.035 588 S CA 2.070 60.280 58.200 0.018 0.000 1.043 588 S CB -0.605 62.613 63.200 0.030 0.000 0.986 588 S HN 0.601 nan 8.310 nan 0.000 0.423 589 N N 1.388 120.087 118.700 -0.001 0.000 2.542 589 N HA 0.327 5.066 4.740 -0.001 0.000 0.234 589 N C 0.013 175.522 175.510 -0.000 0.000 1.257 589 N CA 0.643 53.696 53.050 0.006 0.000 0.883 589 N CB -0.062 38.436 38.487 0.018 0.000 1.197 589 N HN 0.414 nan 8.380 nan 0.000 0.488 590 A N -0.765 122.057 122.820 0.004 0.000 2.591 590 A HA 0.260 4.579 4.320 -0.001 0.000 0.204 590 A C 0.084 177.682 177.584 0.023 0.000 1.410 590 A CA -0.422 51.621 52.037 0.010 0.000 1.065 590 A CB 0.352 19.349 19.000 -0.006 0.000 1.362 590 A HN 0.299 nan 8.150 nan 0.000 0.566 591 L N 2.022 123.258 121.223 0.021 0.000 2.278 591 L HA 0.273 4.613 4.340 -0.001 0.000 0.287 591 L C -0.903 175.983 176.870 0.027 0.000 1.072 591 L CA -0.444 54.408 54.840 0.021 0.000 0.819 591 L CB 0.993 43.059 42.059 0.012 0.000 1.176 591 L HN 0.188 nan 8.230 nan 0.000 0.435 592 D N 4.945 125.366 120.400 0.036 0.000 2.280 592 D HA 0.191 4.830 4.640 -0.001 0.000 0.243 592 D C 0.123 176.475 176.300 0.086 0.000 1.129 592 D CA -0.037 53.991 54.000 0.046 0.000 0.848 592 D CB 1.177 42.000 40.800 0.038 0.000 1.107 592 D HN 0.383 nan 8.370 nan 0.000 0.471 593 L N 2.762 124.038 121.223 0.088 0.000 3.062 593 L HA 0.184 4.524 4.340 -0.001 0.000 0.255 593 L C 0.516 177.462 176.870 0.126 0.000 1.274 593 L CA -0.304 54.634 54.840 0.165 0.000 1.047 593 L CB 0.276 42.384 42.059 0.082 0.000 1.402 593 L HN 0.212 nan 8.230 nan 0.000 0.550 594 S N 0.404 116.133 115.700 0.049 0.000 2.488 594 S HA 0.345 4.814 4.470 -0.001 0.000 0.278 594 S C 1.138 175.628 174.600 -0.183 0.000 1.259 594 S CA 0.745 58.920 58.200 -0.041 0.000 1.061 594 S CB 0.699 63.873 63.200 -0.043 0.000 0.910 594 S HN 0.750 nan 8.310 nan 0.000 0.491 595 G N 3.301 111.995 108.800 -0.177 0.000 2.136 595 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.242 595 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.242 595 G C 0.046 174.660 174.900 -0.478 0.000 0.989 595 G CA 0.194 45.129 45.100 -0.276 0.000 0.682 595 G HN 0.742 nan 8.290 nan 0.000 0.522 596 Y N 0.869 121.086 120.300 -0.139 0.000 2.588 596 Y HA 0.251 4.800 4.550 -0.001 0.000 0.247 596 Y C 1.108 176.923 175.900 -0.140 0.000 1.157 596 Y CA -0.527 57.414 58.100 -0.264 0.000 1.215 596 Y CB 0.353 38.704 38.460 -0.182 0.000 1.245 596 Y HN 0.434 nan 8.280 nan 0.000 0.534 597 E N 1.345 121.567 120.200 0.036 0.000 2.608 597 E HA -0.138 4.212 4.350 -0.001 0.000 0.259 597 E C 0.080 176.729 176.600 0.082 0.000 0.951 597 E CA 0.562 56.990 56.400 0.046 0.000 0.945 597 E CB 0.220 29.938 29.700 0.030 0.000 0.916 597 E HN 0.370 nan 8.360 nan 0.000 0.477 598 N N 0.532 119.277 118.700 0.074 0.000 2.863 598 N HA -0.245 4.494 4.740 -0.001 0.000 0.245 598 N C -0.038 175.590 175.510 0.196 0.000 1.001 598 N CA 1.564 54.677 53.050 0.105 0.000 0.901 598 N CB -1.189 37.364 38.487 0.109 0.000 1.124 598 N HN 0.591 nan 8.380 nan 0.000 0.582 599 F N 0.088 120.033 119.950 -0.009 0.000 2.532 599 F HA 0.513 5.040 4.527 -0.000 0.000 0.276 599 F C 0.425 176.189 175.800 -0.059 0.000 0.911 599 F CA 1.034 59.024 58.000 -0.017 0.000 1.196 599 F CB -0.115 38.822 39.000 -0.104 0.000 1.087 599 F HN 0.011 nan 8.300 nan 0.000 0.775 600 A N 2.503 125.104 122.820 -0.365 0.000 2.256 600 A HA 0.596 4.916 4.320 -0.001 0.000 0.317 600 A C -0.989 176.474 177.584 -0.201 0.000 1.318 600 A CA -0.451 51.323 52.037 -0.440 0.000 0.894 600 A CB -0.381 18.345 19.000 -0.457 0.000 1.165 600 A HN 0.185 nan 8.150 nan 0.000 0.525 601 I N 2.791 123.250 120.570 -0.185 0.000 2.312 601 I HA 0.168 4.338 4.170 -0.001 0.000 0.290 601 I C 0.032 176.086 176.117 -0.104 0.000 1.008 601 I CA -0.495 60.737 61.300 -0.113 0.000 1.226 601 I CB 1.015 38.951 38.000 -0.105 0.000 1.371 601 I HN 0.586 nan 8.210 nan 0.000 0.468 602 D N 5.794 126.152 120.400 -0.071 0.000 2.417 602 D HA 0.015 4.654 4.640 -0.001 0.000 0.250 602 D C 0.236 176.506 176.300 -0.050 0.000 1.166 602 D CA 0.476 54.445 54.000 -0.052 0.000 0.881 602 D CB 1.584 42.369 40.800 -0.025 0.000 1.164 602 D HN 0.325 nan 8.370 nan 0.000 0.467 603 V N 3.242 123.127 119.914 -0.048 0.000 3.199 603 V HA 0.001 4.121 4.120 -0.001 0.000 0.331 603 V C 1.322 177.419 176.094 0.004 0.000 1.446 603 V CA 0.112 62.383 62.300 -0.047 0.000 1.120 603 V CB 0.096 31.859 31.823 -0.100 0.000 1.051 603 V HN 0.555 nan 8.190 nan 0.000 0.495 604 S N 1.151 116.855 115.700 0.008 0.000 2.474 604 S HA -0.015 4.455 4.470 -0.001 0.000 0.235 604 S C 1.368 175.988 174.600 0.035 0.000 0.997 604 S CA 1.133 59.343 58.200 0.018 0.000 0.949 604 S CB -0.175 63.041 63.200 0.027 0.000 0.766 604 S HN 0.711 nan 8.310 nan 0.000 0.517 605 N N 0.133 118.867 118.700 0.057 0.000 2.203 605 N HA 0.139 4.879 4.740 -0.001 0.000 0.207 605 N C -0.468 175.097 175.510 0.091 0.000 1.130 605 N CA -0.104 52.981 53.050 0.058 0.000 0.861 605 N CB 0.243 38.765 38.487 0.058 0.000 1.005 605 N HN 0.501 nan 8.380 nan 0.000 0.507 606 Y N 3.194 123.462 120.300 -0.053 0.000 2.377 606 Y HA -0.018 4.532 4.550 -0.001 0.000 0.330 606 Y C 1.732 177.595 175.900 -0.061 0.000 1.108 606 Y CA -0.550 57.508 58.100 -0.069 0.000 1.308 606 Y CB 0.656 39.052 38.460 -0.107 0.000 1.216 606 Y HN 0.064 nan 8.280 nan 0.000 0.518 607 N N 2.971 121.397 118.700 -0.456 0.000 2.058 607 N HA -0.184 4.555 4.740 -0.001 0.000 0.191 607 N C -0.171 175.136 175.510 -0.339 0.000 1.037 607 N CA 1.216 54.076 53.050 -0.317 0.000 0.848 607 N CB -0.366 38.000 38.487 -0.203 0.000 1.021 607 N HN 0.628 nan 8.380 nan 0.000 0.422 608 D N 0.723 120.774 120.400 -0.581 0.000 2.412 608 D HA 0.122 4.762 4.640 -0.001 0.000 0.224 608 D C 0.419 176.593 176.300 -0.211 0.000 1.093 608 D CA -0.384 53.453 54.000 -0.272 0.000 0.850 608 D CB 2.048 42.765 40.800 -0.139 0.000 1.046 608 D HN -0.103 nan 8.370 nan 0.000 0.507 609 V N 3.664 123.494 119.914 -0.140 0.000 2.970 609 V HA -0.146 3.974 4.120 -0.001 0.000 0.260 609 V C 1.814 177.672 176.094 -0.395 0.000 1.100 609 V CA 1.543 63.683 62.300 -0.267 0.000 1.122 609 V CB 0.037 31.689 31.823 -0.285 0.000 0.721 609 V HN 0.485 nan 8.190 nan 0.000 0.483 610 S N -0.169 115.490 115.700 -0.067 0.000 2.406 610 S HA -0.156 4.314 4.470 -0.001 0.000 0.228 610 S C 1.721 176.419 174.600 0.164 0.000 1.020 610 S CA 1.459 59.744 58.200 0.141 0.000 0.965 610 S CB -0.178 63.135 63.200 0.188 0.000 0.798 610 S HN 0.733 nan 8.310 nan 0.000 0.488 611 E N 1.200 121.481 120.200 0.134 0.000 2.106 611 E HA -0.049 4.300 4.350 -0.001 0.000 0.192 611 E C 1.931 178.600 176.600 0.114 0.000 0.984 611 E CA 0.722 57.216 56.400 0.158 0.000 0.806 611 E CB -0.268 29.538 29.700 0.178 0.000 0.750 611 E HN 0.404 nan 8.360 nan 0.000 0.458 612 L N 0.127 121.382 121.223 0.053 0.000 2.042 612 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 612 L C 2.295 179.204 176.870 0.065 0.000 1.076 612 L CA 1.042 55.866 54.840 -0.027 0.000 0.749 612 L CB -0.495 41.472 42.059 -0.154 0.000 0.893 612 L HN 0.141 nan 8.230 nan 0.000 0.432 613 F N 0.168 120.227 119.950 0.181 0.000 2.075 613 F HA -0.205 4.321 4.527 -0.001 0.000 0.297 613 F C 2.459 178.426 175.800 0.279 0.000 1.113 613 F CA 0.972 59.152 58.000 0.300 0.000 1.218 613 F CB -1.105 38.116 39.000 0.368 0.000 0.984 613 F HN -0.076 nan 8.300 nan 0.000 0.472 614 L N 0.284 121.735 121.223 0.380 0.000 2.137 614 L HA -0.219 4.120 4.340 -0.001 0.000 0.213 614 L C 2.002 178.985 176.870 0.187 0.000 1.085 614 L CA 1.523 56.511 54.840 0.248 0.000 0.760 614 L CB -0.725 41.456 42.059 0.205 0.000 0.893 614 L HN 0.294 nan 8.230 nan 0.000 0.434 615 I N -5.261 115.408 120.570 0.165 0.000 3.976 615 I HA 0.191 4.361 4.170 -0.001 0.000 0.337 615 I C 0.319 176.521 176.117 0.142 0.000 1.359 615 I CA -0.195 61.170 61.300 0.110 0.000 1.098 615 I CB 0.377 38.399 38.000 0.036 0.000 1.027 615 I HN -0.104 nan 8.210 nan 0.000 0.394 616 S N 1.710 117.550 115.700 0.233 0.000 2.462 616 S HA 0.284 4.753 4.470 -0.001 0.000 0.294 616 S C 0.416 175.198 174.600 0.303 0.000 1.144 616 S CA -0.565 57.783 58.200 0.247 0.000 1.088 616 S CB 1.490 64.842 63.200 0.254 0.000 1.009 616 S HN 0.272 nan 8.310 nan 0.000 0.484 617 D N 0.926 121.471 120.400 0.242 0.000 2.323 617 D HA 0.082 4.722 4.640 -0.001 0.000 0.209 617 D C 0.807 177.280 176.300 0.288 0.000 0.973 617 D CA 0.633 54.779 54.000 0.244 0.000 0.874 617 D CB 0.190 41.130 40.800 0.233 0.000 0.930 617 D HN 0.660 nan 8.370 nan 0.000 0.521 618 C N -1.386 118.084 119.300 0.284 0.000 3.259 618 C HA 0.634 5.094 4.460 -0.001 0.000 0.344 618 C C -1.828 173.179 174.990 0.028 0.000 1.401 618 C CA -1.158 58.033 59.018 0.289 0.000 1.219 618 C CB 1.586 29.508 27.740 0.304 0.000 1.521 618 C HN 0.082 nan 8.230 nan 0.000 0.455 619 L N 2.464 123.627 121.223 -0.099 0.000 2.446 619 L HA 0.598 4.937 4.340 -0.001 0.000 0.268 619 L C -1.052 175.693 176.870 -0.207 0.000 0.975 619 L CA -0.387 54.233 54.840 -0.366 0.000 0.848 619 L CB 1.198 42.634 42.059 -1.039 0.000 1.225 619 L HN 0.882 nan 8.230 nan 0.000 0.410 620 I N 4.416 124.936 120.570 -0.083 0.000 2.337 620 I HA 0.268 4.437 4.170 -0.001 0.000 0.291 620 I C 0.566 176.688 176.117 0.008 0.000 1.046 620 I CA 0.282 61.587 61.300 0.008 0.000 1.324 620 I CB 1.634 39.707 38.000 0.121 0.000 1.409 620 I HN 0.589 nan 8.210 nan 0.000 0.494 621 T N 3.216 117.653 114.554 -0.195 0.000 2.645 621 T HA 0.437 4.787 4.350 -0.001 0.000 0.273 621 T C -0.411 174.230 174.700 -0.098 0.000 0.960 621 T CA -0.284 61.712 62.100 -0.172 0.000 1.051 621 T CB 1.627 70.361 68.868 -0.224 0.000 1.366 621 T HN 0.727 nan 8.240 nan 0.000 0.536 622 D N -0.904 119.398 120.400 -0.163 0.000 2.973 622 D HA 0.196 4.835 4.640 -0.001 0.000 0.187 622 D C -0.743 175.397 176.300 -0.267 0.000 1.467 622 D CA 0.058 53.844 54.000 -0.357 0.000 1.515 622 D CB 0.051 40.297 40.800 -0.923 0.000 1.182 622 D HN 0.557 nan 8.370 nan 0.000 0.213 623 Y N 0.533 120.894 120.300 0.102 0.000 2.944 623 Y HA 0.691 5.241 4.550 -0.001 0.000 0.335 623 Y C -0.148 175.804 175.900 0.087 0.000 1.075 623 Y CA -1.011 57.153 58.100 0.108 0.000 1.240 623 Y CB 1.192 39.678 38.460 0.044 0.000 1.167 623 Y HN 0.112 nan 8.280 nan 0.000 0.555 624 S N 0.657 116.462 115.700 0.175 0.000 2.536 624 S HA 0.256 4.725 4.470 -0.001 0.000 0.271 624 S C 0.675 175.383 174.600 0.180 0.000 1.134 624 S CA -0.250 58.047 58.200 0.161 0.000 0.897 624 S CB 1.469 64.728 63.200 0.098 0.000 1.094 624 S HN 0.563 nan 8.310 nan 0.000 0.473 625 S N 2.964 118.831 115.700 0.279 0.000 2.603 625 S HA -0.055 4.414 4.470 -0.001 0.000 0.229 625 S C 1.743 176.566 174.600 0.371 0.000 0.972 625 S CA 0.955 59.421 58.200 0.445 0.000 0.935 625 S CB -0.841 62.625 63.200 0.444 0.000 0.769 625 S HN 1.410 nan 8.310 nan 0.000 0.536 626 V N 0.856 120.908 119.914 0.231 0.000 2.809 626 V HA -0.035 4.084 4.120 -0.001 0.000 0.256 626 V C 2.351 178.484 176.094 0.065 0.000 1.080 626 V CA 1.396 63.823 62.300 0.213 0.000 1.102 626 V CB -1.218 30.784 31.823 0.298 0.000 0.705 626 V HN 0.732 nan 8.190 nan 0.000 0.475 627 M N -0.897 118.688 119.600 -0.024 0.000 2.202 627 M HA -0.071 4.408 4.480 -0.001 0.000 0.262 627 M C 1.969 178.294 176.300 0.042 0.000 1.063 627 M CA 2.167 57.404 55.300 -0.104 0.000 1.097 627 M CB -1.015 31.459 32.600 -0.210 0.000 1.382 627 M HN 0.307 nan 8.290 nan 0.000 0.413 628 F N 1.686 121.776 119.950 0.234 0.000 2.407 628 F HA -0.035 4.491 4.527 -0.001 0.000 0.299 628 F C 1.995 177.875 175.800 0.132 0.000 1.097 628 F CA 0.985 59.088 58.000 0.172 0.000 1.422 628 F CB -0.563 38.470 39.000 0.055 0.000 1.067 628 F HN 0.257 nan 8.300 nan 0.000 0.539 629 D N -1.336 119.208 120.400 0.240 0.000 2.197 629 D HA -0.158 4.481 4.640 -0.001 0.000 0.212 629 D C 1.956 178.220 176.300 -0.060 0.000 0.963 629 D CA 0.894 54.968 54.000 0.123 0.000 0.864 629 D CB -0.684 40.210 40.800 0.156 0.000 1.009 629 D HN 0.244 nan 8.370 nan 0.000 0.479 630 Y N 2.215 122.244 120.300 -0.451 0.000 2.333 630 Y HA -0.054 4.495 4.550 -0.001 0.000 0.290 630 Y C 2.275 178.113 175.900 -0.104 0.000 1.144 630 Y CA 1.446 59.225 58.100 -0.534 0.000 1.228 630 Y CB -0.446 37.631 38.460 -0.639 0.000 0.985 630 Y HN -0.053 nan 8.280 nan 0.000 0.542 631 G N 0.337 109.207 108.800 0.117 0.000 2.462 631 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 631 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 631 G C 1.761 176.799 174.900 0.231 0.000 1.121 631 G CA 1.077 46.339 45.100 0.271 0.000 0.758 631 G HN 0.517 nan 8.290 nan 0.000 0.559 632 I N 0.208 120.873 120.570 0.158 0.000 2.300 632 I HA -0.195 3.974 4.170 -0.001 0.000 0.252 632 I C 2.205 178.422 176.117 0.167 0.000 1.119 632 I CA 0.944 62.379 61.300 0.225 0.000 1.384 632 I CB -0.031 38.049 38.000 0.132 0.000 1.062 632 I HN 0.174 nan 8.210 nan 0.000 0.426 633 L N -0.087 121.108 121.223 -0.046 0.000 2.592 633 L HA 0.041 4.381 4.340 -0.001 0.000 0.227 633 L C 0.746 177.530 176.870 -0.143 0.000 1.127 633 L CA 0.132 54.894 54.840 -0.131 0.000 0.884 633 L CB -0.263 41.625 42.059 -0.284 0.000 1.065 633 L HN 0.124 nan 8.230 nan 0.000 0.457 634 K N 0.279 120.631 120.400 -0.080 0.000 3.035 634 K HA -0.225 4.095 4.320 -0.001 0.000 0.262 634 K C 0.179 176.735 176.600 -0.074 0.000 1.024 634 K CA 0.526 56.783 56.287 -0.050 0.000 0.748 634 K CB -1.187 31.235 32.500 -0.130 0.000 1.247 634 K HN 0.252 nan 8.250 nan 0.000 0.482 635 R N 0.269 120.676 120.500 -0.155 0.000 2.549 635 R HA 0.329 4.669 4.340 -0.001 0.000 0.267 635 R C -2.326 173.992 176.300 0.030 0.000 1.045 635 R CA -1.955 54.104 56.100 -0.069 0.000 1.115 635 R CB 0.422 30.656 30.300 -0.110 0.000 1.121 635 R HN -0.120 nan 8.270 nan 0.000 0.543 636 P HA 0.079 nan 4.420 nan 0.000 0.271 636 P C -1.320 175.961 177.300 -0.032 0.000 1.218 636 P CA -0.143 62.946 63.100 -0.018 0.000 0.780 636 P CB 0.723 32.439 31.700 0.026 0.000 0.901 637 Q N 0.999 120.618 119.800 -0.303 0.000 2.389 637 Q HA 0.593 4.933 4.340 -0.001 0.000 0.277 637 Q C -1.194 174.406 176.000 -0.667 0.000 1.082 637 Q CA -0.490 55.099 55.803 -0.357 0.000 0.810 637 Q CB 1.987 30.507 28.738 -0.364 0.000 1.374 637 Q HN 0.348 nan 8.270 nan 0.000 0.422 638 F N 0.771 120.453 119.950 -0.447 0.000 2.546 638 F HA 0.560 5.086 4.527 -0.001 0.000 0.320 638 F C -0.594 174.926 175.800 -0.466 0.000 1.076 638 F CA -0.832 57.030 58.000 -0.231 0.000 0.928 638 F CB 1.395 40.368 39.000 -0.044 0.000 1.189 638 F HN 0.405 nan 8.300 nan 0.000 0.465 639 F N 2.847 122.894 119.950 0.161 0.000 2.443 639 F HA 0.259 4.786 4.527 -0.001 0.000 0.369 639 F C -0.411 175.550 175.800 0.267 0.000 1.090 639 F CA -0.646 57.424 58.000 0.116 0.000 1.129 639 F CB 0.781 39.748 39.000 -0.054 0.000 1.367 639 F HN 0.377 nan 8.300 nan 0.000 0.465 640 F N 3.407 123.479 119.950 0.205 0.000 2.566 640 F HA 0.504 5.031 4.527 -0.001 0.000 0.349 640 F C 0.457 176.366 175.800 0.182 0.000 1.245 640 F CA -0.534 57.596 58.000 0.217 0.000 1.169 640 F CB 0.241 39.338 39.000 0.161 0.000 1.470 640 F HN 0.479 nan 8.300 nan 0.000 0.634 641 A N 6.054 128.941 122.820 0.112 0.000 3.282 641 A HA 0.125 4.444 4.320 -0.001 0.000 0.287 641 A C 0.715 178.199 177.584 -0.167 0.000 1.366 641 A CA -0.631 51.317 52.037 -0.148 0.000 1.069 641 A CB -1.088 17.978 19.000 0.110 0.000 1.109 641 A HN 0.950 nan 8.150 nan 0.000 0.638 642 Y N -0.016 120.072 120.300 -0.353 0.000 2.348 642 Y HA -0.199 4.350 4.550 -0.001 0.000 0.285 642 Y C 0.791 176.655 175.900 -0.060 0.000 1.173 642 Y CA 1.092 59.080 58.100 -0.187 0.000 1.263 642 Y CB -0.612 37.641 38.460 -0.345 0.000 0.974 642 Y HN 0.496 nan 8.280 nan 0.000 0.547 643 D N -0.140 119.963 120.400 -0.494 0.000 2.755 643 D HA 0.066 4.705 4.640 -0.001 0.000 0.257 643 D C 1.223 177.446 176.300 -0.128 0.000 1.291 643 D CA -0.326 53.524 54.000 -0.250 0.000 0.836 643 D CB -0.947 39.651 40.800 -0.337 0.000 1.059 643 D HN 0.557 nan 8.370 nan 0.000 0.486 644 I N 0.296 120.826 120.570 -0.066 0.000 2.614 644 I HA -0.249 3.921 4.170 -0.001 0.000 0.258 644 I C 0.462 176.551 176.117 -0.048 0.000 1.189 644 I CA 1.315 62.585 61.300 -0.049 0.000 1.462 644 I CB 0.305 38.328 38.000 0.037 0.000 1.092 644 I HN -0.114 nan 8.210 nan 0.000 0.442 645 D N 0.377 120.767 120.400 -0.016 0.000 2.183 645 D HA -0.135 4.504 4.640 -0.001 0.000 0.205 645 D C 1.911 178.198 176.300 -0.023 0.000 0.962 645 D CA 0.745 54.736 54.000 -0.016 0.000 0.849 645 D CB -0.010 40.792 40.800 0.003 0.000 0.978 645 D HN 0.210 nan 8.370 nan 0.000 0.488 646 K N -0.182 120.215 120.400 -0.004 0.000 2.360 646 K HA -0.092 4.228 4.320 -0.001 0.000 0.201 646 K C 0.140 176.722 176.600 -0.030 0.000 1.046 646 K CA 0.560 56.841 56.287 -0.010 0.000 0.945 646 K CB -0.002 32.506 32.500 0.012 0.000 0.750 646 K HN 0.227 nan 8.250 nan 0.000 0.464 647 Y N 1.823 121.979 120.300 -0.239 0.000 2.903 647 Y HA -0.001 4.548 4.550 -0.001 0.000 0.387 647 Y C -0.261 175.438 175.900 -0.336 0.000 1.189 647 Y CA -0.325 57.569 58.100 -0.343 0.000 1.856 647 Y CB -0.511 37.618 38.460 -0.553 0.000 1.917 647 Y HN 0.151 nan 8.280 nan 0.000 0.448 648 D N -0.911 119.378 120.400 -0.185 0.000 2.876 648 D HA -0.283 4.356 4.640 -0.001 0.000 0.196 648 D C 1.071 177.292 176.300 -0.132 0.000 1.014 648 D CA 1.222 55.114 54.000 -0.181 0.000 1.012 648 D CB -0.573 40.084 40.800 -0.239 0.000 1.080 648 D HN 0.570 nan 8.370 nan 0.000 0.438 649 K N -2.517 117.819 120.400 -0.108 0.000 10.400 649 K HA -0.222 4.098 4.320 -0.001 0.000 0.519 649 K C 0.929 177.481 176.600 -0.080 0.000 0.379 649 K CA 2.041 58.284 56.287 -0.074 0.000 1.949 649 K CB -1.707 30.759 32.500 -0.056 0.000 0.742 649 K HN 0.286 nan 8.250 nan 0.000 1.161 650 G N 2.120 110.867 108.800 -0.088 0.000 4.138 650 G HA2 0.526 4.486 3.960 -0.001 0.000 0.335 650 G HA3 0.526 4.486 3.960 -0.001 0.000 0.335 650 G C -0.383 174.446 174.900 -0.119 0.000 1.517 650 G CA -0.445 44.607 45.100 -0.080 0.000 0.960 650 G HN 0.297 nan 8.290 nan 0.000 0.493 651 L N -0.511 120.584 121.223 -0.214 0.000 2.319 651 L HA 0.616 4.955 4.340 -0.001 0.000 0.280 651 L C 0.630 177.359 176.870 -0.235 0.000 1.099 651 L CA -0.899 53.772 54.840 -0.282 0.000 0.828 651 L CB 1.039 42.822 42.059 -0.460 0.000 1.150 651 L HN 0.224 nan 8.230 nan 0.000 0.442 652 R N 3.086 123.504 120.500 -0.136 0.000 2.388 652 R HA 0.166 4.506 4.340 -0.001 0.000 0.247 652 R C 1.451 177.721 176.300 -0.050 0.000 0.931 652 R CA 0.376 56.450 56.100 -0.044 0.000 1.082 652 R CB 0.490 30.781 30.300 -0.014 0.000 1.135 652 R HN 1.007 nan 8.270 nan 0.000 0.525 653 G N 0.574 109.294 108.800 -0.134 0.000 3.094 653 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.208 653 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.208 653 G C -0.285 174.699 174.900 0.141 0.000 1.189 653 G CA 0.215 45.263 45.100 -0.087 0.000 0.856 653 G HN 0.047 nan 8.290 nan 0.000 0.510 654 F N -0.569 119.318 119.950 -0.104 0.000 2.507 654 F HA 0.422 4.948 4.527 -0.001 0.000 0.328 654 F C 0.362 176.192 175.800 0.051 0.000 1.136 654 F CA -2.546 55.439 58.000 -0.025 0.000 0.930 654 F CB 1.443 40.498 39.000 0.092 0.000 1.166 654 F HN 0.027 nan 8.300 nan 0.000 0.436 655 Y N 1.638 122.124 120.300 0.310 0.000 2.465 655 Y HA -0.157 4.393 4.550 -0.001 0.000 0.289 655 Y C 1.051 177.173 175.900 0.371 0.000 1.150 655 Y CA 0.759 59.005 58.100 0.242 0.000 1.293 655 Y CB -0.629 37.902 38.460 0.118 0.000 0.977 655 Y HN 0.485 nan 8.280 nan 0.000 0.556 656 M N -2.272 117.655 119.600 0.545 0.000 2.761 656 M HA 0.465 4.945 4.480 -0.001 0.000 0.305 656 M C -0.518 176.006 176.300 0.373 0.000 1.235 656 M CA -1.081 54.490 55.300 0.452 0.000 0.850 656 M CB 1.116 33.951 32.600 0.392 0.000 1.744 656 M HN -0.306 nan 8.290 nan 0.000 0.480 657 N N 0.869 119.740 118.700 0.285 0.000 2.807 657 N HA 0.110 4.849 4.740 -0.001 0.000 0.259 657 N C -0.136 175.508 175.510 0.224 0.000 1.149 657 N CA -0.073 53.119 53.050 0.237 0.000 1.042 657 N CB -0.369 38.214 38.487 0.160 0.000 1.367 657 N HN 0.806 nan 8.380 nan 0.000 0.516 658 Y N 2.552 122.967 120.300 0.193 0.000 2.298 658 Y HA -0.214 4.336 4.550 -0.001 0.000 0.287 658 Y C 1.596 177.511 175.900 0.024 0.000 1.164 658 Y CA 1.445 59.626 58.100 0.136 0.000 1.229 658 Y CB 0.206 38.876 38.460 0.351 0.000 0.977 658 Y HN 0.487 nan 8.280 nan 0.000 0.538 659 M N -0.313 119.412 119.600 0.209 0.000 2.628 659 M HA 0.046 4.526 4.480 -0.001 0.000 0.232 659 M C 1.058 177.365 176.300 0.011 0.000 1.128 659 M CA 0.988 56.360 55.300 0.120 0.000 1.040 659 M CB 0.058 32.733 32.600 0.126 0.000 1.608 659 M HN 0.347 nan 8.290 nan 0.000 0.507 660 E N -1.271 118.909 120.200 -0.033 0.000 3.151 660 E HA -0.010 4.340 4.350 -0.001 0.000 0.246 660 E C -0.371 176.202 176.600 -0.044 0.000 1.150 660 E CA 0.491 56.877 56.400 -0.023 0.000 1.806 660 E CB 0.509 30.226 29.700 0.028 0.000 2.295 660 E HN 0.409 nan 8.360 nan 0.000 1.000 661 D N 2.089 122.475 120.400 -0.023 0.000 2.894 661 D HA 0.155 4.795 4.640 -0.001 0.000 0.273 661 D C 0.365 176.656 176.300 -0.015 0.000 1.328 661 D CA -0.242 53.777 54.000 0.032 0.000 0.845 661 D CB -0.288 40.594 40.800 0.135 0.000 1.072 661 D HN 0.205 nan 8.370 nan 0.000 0.484 662 L N -3.349 117.689 121.223 -0.308 0.000 2.358 662 L HA 0.729 5.069 4.340 -0.001 0.000 0.268 662 L C -2.057 174.453 176.870 -0.599 0.000 1.032 662 L CA -2.207 52.246 54.840 -0.645 0.000 0.805 662 L CB 1.519 42.858 42.059 -1.200 0.000 1.253 662 L HN -0.365 nan 8.230 nan 0.000 0.452 663 P HA 0.261 nan 4.420 nan 0.000 0.258 663 P C 0.111 177.179 177.300 -0.387 0.000 1.416 663 P CA 0.085 62.937 63.100 -0.412 0.000 0.927 663 P CB 0.611 32.007 31.700 -0.507 0.000 1.444 664 G N 0.046 108.584 108.800 -0.437 0.000 2.727 664 G HA2 0.597 4.557 3.960 -0.001 0.000 0.289 664 G HA3 0.597 4.557 3.960 -0.001 0.000 0.289 664 G C -3.427 171.097 174.900 -0.627 0.000 1.418 664 G CA -1.735 42.979 45.100 -0.643 0.000 0.818 664 G HN -0.294 nan 8.290 nan 0.000 0.486 665 P HA 0.421 nan 4.420 nan 0.000 0.277 665 P C -0.433 176.764 177.300 -0.172 0.000 1.240 665 P CA -0.388 62.507 63.100 -0.342 0.000 0.798 665 P CB 1.139 32.643 31.700 -0.327 0.000 0.979 666 I N 2.581 123.038 120.570 -0.188 0.000 2.307 666 I HA 0.249 4.418 4.170 -0.001 0.000 0.289 666 I C -0.347 175.745 176.117 -0.040 0.000 1.021 666 I CA -0.508 60.790 61.300 -0.004 0.000 1.224 666 I CB 0.156 38.185 38.000 0.048 0.000 1.376 666 I HN 0.269 nan 8.210 nan 0.000 0.470 667 Y N 3.745 124.205 120.300 0.266 0.000 2.387 667 Y HA 0.265 4.814 4.550 -0.001 0.000 0.336 667 Y C 1.425 177.535 175.900 0.349 0.000 1.067 667 Y CA -0.656 57.594 58.100 0.252 0.000 1.114 667 Y CB 1.955 40.523 38.460 0.180 0.000 1.208 667 Y HN 0.578 nan 8.280 nan 0.000 0.458 668 T N -2.633 112.201 114.554 0.466 0.000 2.969 668 T HA 0.077 4.426 4.350 -0.001 0.000 0.250 668 T C 0.233 175.200 174.700 0.446 0.000 1.021 668 T CA -0.139 62.202 62.100 0.402 0.000 1.003 668 T CB 0.369 69.390 68.868 0.255 0.000 1.040 668 T HN 0.570 nan 8.240 nan 0.000 0.492 669 E N 2.584 122.979 120.200 0.325 0.000 2.221 669 E HA 0.311 4.660 4.350 -0.001 0.000 0.268 669 E C -2.724 173.758 176.600 -0.197 0.000 0.933 669 E CA -2.254 54.222 56.400 0.128 0.000 0.809 669 E CB 2.498 32.272 29.700 0.123 0.000 1.190 669 E HN -0.025 nan 8.360 nan 0.000 0.406 670 P HA 0.177 nan 4.420 nan 0.000 0.266 670 P C -0.000 176.772 177.300 -0.880 0.000 1.381 670 P CA 0.094 62.561 63.100 -1.055 0.000 0.940 670 P CB -0.190 30.799 31.700 -1.184 0.000 1.435 671 Y N -0.210 119.917 120.300 -0.288 0.000 2.441 671 Y HA 0.285 4.834 4.550 -0.001 0.000 0.288 671 Y C 2.649 178.390 175.900 -0.265 0.000 1.118 671 Y CA 1.073 59.035 58.100 -0.230 0.000 1.215 671 Y CB -1.290 37.096 38.460 -0.123 0.000 1.118 671 Y HN -0.029 nan 8.280 nan 0.000 0.547 672 G N -0.064 108.625 108.800 -0.185 0.000 2.650 672 G HA2 -0.084 3.875 3.960 -0.001 0.000 0.214 672 G HA3 -0.084 3.875 3.960 -0.001 0.000 0.214 672 G C 1.601 176.081 174.900 -0.700 0.000 1.136 672 G CA 0.197 45.136 45.100 -0.267 0.000 0.789 672 G HN 0.312 nan 8.290 nan 0.000 0.536 673 L N 0.341 121.003 121.223 -0.935 0.000 2.007 673 L HA 0.075 4.415 4.340 -0.001 0.000 0.205 673 L C 3.175 179.668 176.870 -0.628 0.000 1.073 673 L CA 1.475 55.715 54.840 -1.000 0.000 0.744 673 L CB -0.478 41.051 42.059 -0.884 0.000 0.898 673 L HN 0.297 nan 8.230 nan 0.000 0.435 674 A N 0.314 122.845 122.820 -0.482 0.000 1.873 674 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 674 A C 2.196 179.648 177.584 -0.219 0.000 1.193 674 A CA 1.861 53.703 52.037 -0.325 0.000 0.629 674 A CB -0.490 18.389 19.000 -0.202 0.000 0.826 674 A HN 0.352 nan 8.150 nan 0.000 0.447 675 K N -0.388 119.916 120.400 -0.160 0.000 2.001 675 K HA -0.214 4.105 4.320 -0.001 0.000 0.214 675 K C 1.903 178.470 176.600 -0.054 0.000 1.050 675 K CA 1.876 58.117 56.287 -0.077 0.000 0.934 675 K CB -0.782 31.694 32.500 -0.041 0.000 0.718 675 K HN 0.662 nan 8.250 nan 0.000 0.443 676 E N 0.757 120.918 120.200 -0.064 0.000 2.114 676 E HA -0.193 4.156 4.350 -0.001 0.000 0.199 676 E C 1.831 178.440 176.600 0.015 0.000 1.008 676 E CA 0.979 57.411 56.400 0.054 0.000 0.810 676 E CB -0.156 29.648 29.700 0.173 0.000 0.739 676 E HN 0.023 nan 8.360 nan 0.000 0.456 677 L N 0.639 121.739 121.223 -0.205 0.000 2.187 677 L HA -0.139 4.201 4.340 -0.001 0.000 0.213 677 L C 1.961 178.806 176.870 -0.042 0.000 1.100 677 L CA 1.582 56.251 54.840 -0.286 0.000 0.765 677 L CB -0.741 41.007 42.059 -0.519 0.000 0.904 677 L HN 0.058 nan 8.230 nan 0.000 0.437 678 K N -0.162 120.256 120.400 0.030 0.000 2.000 678 K HA -0.181 4.138 4.320 -0.001 0.000 0.218 678 K C 1.030 177.740 176.600 0.184 0.000 1.053 678 K CA 1.399 57.772 56.287 0.143 0.000 0.946 678 K CB -0.265 32.281 32.500 0.078 0.000 0.723 678 K HN 0.115 nan 8.250 nan 0.000 0.446 679 N N 1.025 119.807 118.700 0.137 0.000 2.767 679 N HA 0.083 4.823 4.740 -0.001 0.000 0.238 679 N C 0.392 176.007 175.510 0.175 0.000 1.083 679 N CA 0.085 53.218 53.050 0.139 0.000 0.964 679 N CB 0.105 38.653 38.487 0.102 0.000 1.252 679 N HN 0.112 nan 8.380 nan 0.000 0.512 680 L N 1.013 122.362 121.223 0.210 0.000 2.081 680 L HA -0.219 4.121 4.340 -0.001 0.000 0.212 680 L C 0.907 177.886 176.870 0.182 0.000 1.080 680 L CA 1.404 56.383 54.840 0.233 0.000 0.754 680 L CB -0.092 42.115 42.059 0.246 0.000 0.893 680 L HN 0.424 nan 8.230 nan 0.000 0.433 681 D N -0.317 120.165 120.400 0.137 0.000 2.144 681 D HA -0.219 4.420 4.640 -0.001 0.000 0.199 681 D C 2.133 178.492 176.300 0.098 0.000 0.984 681 D CA 1.094 55.155 54.000 0.102 0.000 0.834 681 D CB -0.023 40.823 40.800 0.076 0.000 0.955 681 D HN 0.182 nan 8.370 nan 0.000 0.465 682 K N 0.418 120.882 120.400 0.107 0.000 2.148 682 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 682 K C 1.586 178.258 176.600 0.120 0.000 1.050 682 K CA 0.832 57.177 56.287 0.096 0.000 0.942 682 K CB 0.177 32.735 32.500 0.097 0.000 0.724 682 K HN 0.017 nan 8.250 nan 0.000 0.446 683 V N 0.772 120.795 119.914 0.181 0.000 2.407 683 V HA -0.164 3.955 4.120 -0.001 0.000 0.245 683 V C 2.420 178.628 176.094 0.191 0.000 1.041 683 V CA 1.746 64.188 62.300 0.238 0.000 1.040 683 V CB -0.638 31.367 31.823 0.303 0.000 0.671 683 V HN 0.371 nan 8.190 nan 0.000 0.455 684 Q N 0.508 120.392 119.800 0.141 0.000 2.096 684 Q HA -0.237 4.103 4.340 -0.001 0.000 0.204 684 Q C 2.255 178.303 176.000 0.080 0.000 0.982 684 Q CA 2.032 57.896 55.803 0.103 0.000 0.850 684 Q CB -0.277 28.513 28.738 0.086 0.000 0.901 684 Q HN 0.700 nan 8.270 nan 0.000 0.422 685 Q N -0.448 119.390 119.800 0.062 0.000 2.020 685 Q HA -0.191 4.149 4.340 -0.001 0.000 0.198 685 Q C 2.181 178.176 176.000 -0.009 0.000 0.974 685 Q CA 1.450 57.270 55.803 0.027 0.000 0.829 685 Q CB -0.168 28.583 28.738 0.022 0.000 0.894 685 Q HN 0.526 nan 8.270 nan 0.000 0.433 686 Q N -0.348 119.432 119.800 -0.034 0.000 2.181 686 Q HA -0.176 4.164 4.340 -0.001 0.000 0.205 686 Q C 0.675 176.471 176.000 -0.341 0.000 0.980 686 Q CA 1.356 57.043 55.803 -0.192 0.000 0.862 686 Q CB 0.184 28.782 28.738 -0.233 0.000 0.905 686 Q HN 0.450 nan 8.270 nan 0.000 0.429 687 Y N -1.341 118.947 120.300 -0.021 0.000 2.481 687 Y HA 0.061 4.610 4.550 -0.001 0.000 0.247 687 Y C 1.839 177.724 175.900 -0.024 0.000 1.151 687 Y CA -0.256 57.819 58.100 -0.040 0.000 1.238 687 Y CB 0.572 38.980 38.460 -0.086 0.000 1.179 687 Y HN 0.120 nan 8.280 nan 0.000 0.524 688 Q N 1.230 121.085 119.800 0.091 0.000 2.133 688 Q HA -0.234 4.105 4.340 -0.001 0.000 0.208 688 Q C 1.818 177.857 176.000 0.066 0.000 0.991 688 Q CA 2.076 57.918 55.803 0.064 0.000 0.867 688 Q CB 0.008 28.765 28.738 0.032 0.000 0.911 688 Q HN 0.399 nan 8.270 nan 0.000 0.417 689 E N 0.261 120.490 120.200 0.048 0.000 2.026 689 E HA -0.241 4.108 4.350 -0.001 0.000 0.206 689 E C 1.934 178.588 176.600 0.090 0.000 1.028 689 E CA 1.690 58.119 56.400 0.049 0.000 0.845 689 E CB -0.257 29.453 29.700 0.016 0.000 0.772 689 E HN 0.395 nan 8.360 nan 0.000 0.462 690 K N 0.247 120.721 120.400 0.124 0.000 2.280 690 K HA -0.061 4.259 4.320 -0.001 0.000 0.202 690 K C 2.189 178.878 176.600 0.149 0.000 1.047 690 K CA 0.582 56.952 56.287 0.138 0.000 0.942 690 K CB -0.070 32.526 32.500 0.160 0.000 0.739 690 K HN 0.176 nan 8.250 nan 0.000 0.457 691 I N 0.855 121.509 120.570 0.141 0.000 2.406 691 I HA -0.221 3.949 4.170 -0.001 0.000 0.249 691 I C 1.522 177.780 176.117 0.234 0.000 1.122 691 I CA 1.032 62.424 61.300 0.154 0.000 1.431 691 I CB -0.151 37.906 38.000 0.095 0.000 1.087 691 I HN 0.119 nan 8.210 nan 0.000 0.424 692 D N 1.218 121.719 120.400 0.168 0.000 2.149 692 D HA -0.065 4.575 4.640 -0.001 0.000 0.201 692 D C 2.279 178.707 176.300 0.212 0.000 0.972 692 D CA 1.302 55.405 54.000 0.171 0.000 0.835 692 D CB -0.042 40.810 40.800 0.087 0.000 0.966 692 D HN 0.252 nan 8.370 nan 0.000 0.476 693 A N 0.492 123.420 122.820 0.180 0.000 1.948 693 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 693 A C 2.051 179.770 177.584 0.224 0.000 1.177 693 A CA 1.056 53.189 52.037 0.159 0.000 0.636 693 A CB -0.911 18.172 19.000 0.138 0.000 0.815 693 A HN 0.231 nan 8.150 nan 0.000 0.449 694 F N -1.374 118.666 119.950 0.151 0.000 2.163 694 F HA -0.086 4.441 4.527 -0.001 0.000 0.297 694 F C 2.076 178.035 175.800 0.265 0.000 1.094 694 F CA 1.429 59.576 58.000 0.246 0.000 1.290 694 F CB -0.499 38.612 39.000 0.184 0.000 1.017 694 F HN 0.393 nan 8.300 nan 0.000 0.483 695 Y N 0.824 121.224 120.300 0.166 0.000 2.293 695 Y HA -0.168 4.382 4.550 -0.001 0.000 0.291 695 Y C 1.978 177.857 175.900 -0.036 0.000 1.137 695 Y CA 1.882 60.013 58.100 0.052 0.000 1.202 695 Y CB -0.434 38.072 38.460 0.077 0.000 0.990 695 Y HN 0.029 nan 8.280 nan 0.000 0.537 696 D N -0.308 120.104 120.400 0.021 0.000 2.162 696 D HA -0.098 4.541 4.640 -0.001 0.000 0.203 696 D C 2.127 178.270 176.300 -0.262 0.000 0.967 696 D CA 0.902 54.843 54.000 -0.099 0.000 0.840 696 D CB -0.318 40.483 40.800 0.002 0.000 0.972 696 D HN 0.335 nan 8.370 nan 0.000 0.482 697 R N -0.403 119.892 120.500 -0.341 0.000 2.062 697 R HA -0.059 4.281 4.340 -0.001 0.000 0.231 697 R C 1.346 177.156 176.300 -0.816 0.000 1.136 697 R CA 1.210 56.911 56.100 -0.665 0.000 0.948 697 R CB -0.032 29.690 30.300 -0.963 0.000 0.845 697 R HN 0.145 nan 8.270 nan 0.000 0.430 698 F N -2.490 117.200 119.950 -0.434 0.000 2.706 698 F HA 0.199 4.726 4.527 -0.001 0.000 0.308 698 F C 1.155 176.740 175.800 -0.359 0.000 1.095 698 F CA -0.541 57.204 58.000 -0.425 0.000 1.244 698 F CB 0.868 39.565 39.000 -0.504 0.000 1.063 698 F HN 0.043 nan 8.300 nan 0.000 0.582 699 C N -1.221 117.881 119.300 -0.330 0.000 3.882 699 C HA 0.099 4.558 4.460 -0.001 0.000 0.340 699 C C 2.223 176.842 174.990 -0.618 0.000 1.563 699 C CA 0.194 58.976 59.018 -0.393 0.000 1.870 699 C CB -0.765 26.760 27.740 -0.358 0.000 2.795 699 C HN 0.400 nan 8.230 nan 0.000 0.692 700 S N 0.676 115.979 115.700 -0.661 0.000 2.720 700 S HA 0.053 4.523 4.470 -0.001 0.000 0.222 700 S C 0.920 175.367 174.600 -0.255 0.000 0.958 700 S CA 0.555 58.429 58.200 -0.542 0.000 0.943 700 S CB -0.453 62.536 63.200 -0.351 0.000 0.779 700 S HN 0.407 nan 8.310 nan 0.000 0.526 701 V N 0.262 120.042 119.914 -0.223 0.000 3.556 701 V HA 0.224 4.344 4.120 -0.001 0.000 0.287 701 V C -0.306 175.717 176.094 -0.117 0.000 1.422 701 V CA -0.195 62.012 62.300 -0.155 0.000 1.038 701 V CB -0.120 31.602 31.823 -0.169 0.000 0.850 701 V HN 0.342 nan 8.190 nan 0.000 0.437 702 D N 1.514 121.860 120.400 -0.090 0.000 2.351 702 D HA 0.203 4.842 4.640 -0.001 0.000 0.251 702 D C 0.879 177.172 176.300 -0.012 0.000 1.137 702 D CA 0.062 54.038 54.000 -0.040 0.000 0.879 702 D CB 0.644 41.447 40.800 0.005 0.000 1.181 702 D HN 0.018 nan 8.370 nan 0.000 0.448 703 N N 1.481 120.172 118.700 -0.014 0.000 2.388 703 N HA 0.073 4.813 4.740 -0.001 0.000 0.176 703 N C 1.434 176.961 175.510 0.027 0.000 1.062 703 N CA 0.673 53.726 53.050 0.004 0.000 0.895 703 N CB 0.725 39.206 38.487 -0.009 0.000 1.018 703 N HN 0.650 nan 8.380 nan 0.000 0.456 704 G N 1.047 109.865 108.800 0.030 0.000 2.195 704 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.246 704 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.246 704 G C 0.803 175.726 174.900 0.039 0.000 0.984 704 G CA 0.341 45.468 45.100 0.044 0.000 0.633 704 G HN 0.366 nan 8.290 nan 0.000 0.525 705 K N 0.232 120.644 120.400 0.020 0.000 2.373 705 K HA 0.581 4.900 4.320 -0.001 0.000 0.202 705 K C 2.482 179.071 176.600 -0.018 0.000 1.025 705 K CA 0.513 56.804 56.287 0.007 0.000 1.115 705 K CB 0.429 32.942 32.500 0.020 0.000 0.858 705 K HN 0.386 nan 8.250 nan 0.000 0.525 706 A N 1.323 124.137 122.820 -0.010 0.000 1.883 706 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 706 A C 2.140 179.715 177.584 -0.015 0.000 1.186 706 A CA 1.947 53.980 52.037 -0.006 0.000 0.624 706 A CB -0.487 18.513 19.000 -0.001 0.000 0.822 706 A HN 0.182 nan 8.150 nan 0.000 0.444 707 S N -0.664 115.017 115.700 -0.033 0.000 2.370 707 S HA -0.258 4.212 4.470 -0.001 0.000 0.226 707 S C 2.113 176.406 174.600 -0.512 0.000 1.033 707 S CA 1.569 59.716 58.200 -0.089 0.000 1.011 707 S CB -0.361 62.876 63.200 0.063 0.000 0.852 707 S HN 0.746 nan 8.310 nan 0.000 0.457 708 Q N -0.143 119.253 119.800 -0.673 0.000 2.020 708 Q HA -0.207 4.132 4.340 -0.001 0.000 0.202 708 Q C 2.013 177.743 176.000 -0.451 0.000 0.982 708 Q CA 1.570 56.740 55.803 -1.055 0.000 0.838 708 Q CB -0.341 28.155 28.738 -0.402 0.000 0.899 708 Q HN 0.664 nan 8.270 nan 0.000 0.423 709 Y N 0.533 120.668 120.300 -0.275 0.000 2.128 709 Y HA -0.280 4.269 4.550 -0.001 0.000 0.284 709 Y C 1.999 177.811 175.900 -0.146 0.000 1.154 709 Y CA 1.655 59.659 58.100 -0.160 0.000 1.149 709 Y CB -0.035 38.352 38.460 -0.121 0.000 0.976 709 Y HN 0.202 nan 8.280 nan 0.000 0.505 710 I N -0.142 120.447 120.570 0.032 0.000 2.163 710 I HA -0.213 3.956 4.170 -0.001 0.000 0.240 710 I C 2.698 178.789 176.117 -0.043 0.000 1.081 710 I CA 1.668 62.968 61.300 -0.000 0.000 1.353 710 I CB -1.953 36.085 38.000 0.063 0.000 1.054 710 I HN 0.387 nan 8.210 nan 0.000 0.407 711 G N 0.523 109.303 108.800 -0.033 0.000 2.442 711 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.219 711 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.219 711 G C 1.327 176.338 174.900 0.185 0.000 1.141 711 G CA 0.924 46.128 45.100 0.173 0.000 0.763 711 G HN 0.301 nan 8.290 nan 0.000 0.554 712 D N -0.076 120.373 120.400 0.082 0.000 2.097 712 D HA -0.078 4.561 4.640 -0.001 0.000 0.197 712 D C 2.399 178.689 176.300 -0.017 0.000 0.984 712 D CA 0.549 54.608 54.000 0.098 0.000 0.826 712 D CB -0.434 40.361 40.800 -0.008 0.000 0.973 712 D HN 0.232 nan 8.370 nan 0.000 0.460 713 L N 0.679 121.792 121.223 -0.184 0.000 2.043 713 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 713 L C 2.008 178.795 176.870 -0.138 0.000 1.075 713 L CA 1.397 56.105 54.840 -0.220 0.000 0.752 713 L CB -0.444 41.408 42.059 -0.345 0.000 0.891 713 L HN 0.020 nan 8.230 nan 0.000 0.432 714 I N -1.058 119.414 120.570 -0.163 0.000 2.039 714 I HA -0.410 3.760 4.170 -0.001 0.000 0.233 714 I C 2.501 178.455 176.117 -0.272 0.000 1.040 714 I CA 1.807 62.891 61.300 -0.360 0.000 1.308 714 I CB -0.678 37.118 38.000 -0.339 0.000 1.035 714 I HN 0.441 nan 8.210 nan 0.000 0.392 715 H N 1.290 120.197 119.070 -0.271 0.000 2.286 715 H HA -0.335 4.221 4.556 -0.001 0.000 0.284 715 H C 2.240 177.510 175.328 -0.096 0.000 1.116 715 H CA 2.746 58.663 56.048 -0.217 0.000 1.175 715 H CB -0.239 29.289 29.762 -0.391 0.000 1.347 715 H HN 0.166 nan 8.280 nan 0.000 0.475 716 K N -0.403 119.959 120.400 -0.062 0.000 2.044 716 K HA -0.194 4.125 4.320 -0.001 0.000 0.210 716 K C 1.733 178.287 176.600 -0.076 0.000 1.049 716 K CA 2.054 58.294 56.287 -0.078 0.000 0.927 716 K CB -0.214 32.269 32.500 -0.029 0.000 0.713 716 K HN 0.372 nan 8.250 nan 0.000 0.443 717 D N 0.449 120.831 120.400 -0.030 0.000 2.263 717 D HA -0.145 4.494 4.640 -0.001 0.000 0.208 717 D C 1.536 177.859 176.300 0.038 0.000 0.971 717 D CA 0.944 54.983 54.000 0.065 0.000 0.867 717 D CB 0.045 41.013 40.800 0.279 0.000 0.929 717 D HN 0.477 nan 8.370 nan 0.000 0.492 718 I N -1.760 118.768 120.570 -0.070 0.000 4.018 718 I HA 0.086 4.255 4.170 -0.001 0.000 0.337 718 I C 1.456 177.487 176.117 -0.144 0.000 1.327 718 I CA 0.041 61.269 61.300 -0.120 0.000 1.100 718 I CB 0.302 38.145 38.000 -0.263 0.000 1.025 718 I HN -0.226 nan 8.210 nan 0.000 0.396 719 K N 1.063 121.360 120.400 -0.171 0.000 2.076 719 K HA -0.060 4.260 4.320 -0.001 0.000 0.204 719 K C 1.860 178.422 176.600 -0.064 0.000 1.051 719 K CA 1.249 57.463 56.287 -0.122 0.000 0.949 719 K CB 0.097 32.505 32.500 -0.152 0.000 0.726 719 K HN 0.354 nan 8.250 nan 0.000 0.443 720 E N 1.123 121.290 120.200 -0.054 0.000 2.038 720 E HA -0.249 4.100 4.350 -0.001 0.000 0.195 720 E C 1.909 178.489 176.600 -0.033 0.000 1.000 720 E CA 1.358 57.738 56.400 -0.033 0.000 0.803 720 E CB -0.280 29.407 29.700 -0.022 0.000 0.750 720 E HN 0.421 nan 8.360 nan 0.000 0.448 721 Q N -0.027 119.749 119.800 -0.040 0.000 2.439 721 Q HA -0.092 4.247 4.340 -0.001 0.000 0.211 721 Q C 0.690 176.666 176.000 -0.039 0.000 0.978 721 Q CA 0.332 56.108 55.803 -0.045 0.000 0.897 721 Q CB 0.039 28.742 28.738 -0.057 0.000 0.956 721 Q HN 0.053 nan 8.270 nan 0.000 0.483 722 L N 1.138 122.340 121.223 -0.035 0.000 3.001 722 L HA 0.242 4.581 4.340 -0.001 0.000 0.234 722 L C -0.268 176.595 176.870 -0.012 0.000 1.321 722 L CA 0.640 55.468 54.840 -0.020 0.000 1.138 722 L CB -0.486 41.567 42.059 -0.010 0.000 1.503 722 L HN 0.064 nan 8.230 nan 0.000 0.487 723 E N 0.000 120.191 120.200 -0.015 0.000 2.725 723 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 723 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 723 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 723 E HN 0.000 nan 8.360 nan 0.000 0.440