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 1ye9_1_F DATA FIRST_RESID 309 DATA SEQUENCE KLTGRDPDFH RRELWEAIEA GDFPEYELGF QLIPEEDEFK FDFDLLDPTK DATA SEQUENCE LIPEELVPVQ RVGKMVLNRN PDNFFAENEQ AAFHPGHIVP GLDFTNDPLL DATA SEQUENCE QGRLFSYTDT QISRLGGPNF HEIPINRPTC PYHNFQRDGM HRMGIDTNPA DATA SEQUENCE NYEPNSINDN WPRETPPGPK RGGFESYQER VEGNKVRERS PSFGEYYSHP DATA SEQUENCE RLFWLSQTPF EQRHIVDGFS FELSKVVRPY IRERVVDQLA HIDLTLAQAV DATA SEQUENCE AKNLGI 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 309 K HA 0.000 nan 4.320 nan 0.000 0.191 309 K C 0.000 176.538 176.600 -0.104 0.000 0.988 309 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 309 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 310 L N 2.344 123.485 121.223 -0.137 0.000 2.622 310 L HA 0.019 4.353 4.340 -0.010 0.000 0.233 310 L C 2.583 179.377 176.870 -0.127 0.000 1.156 310 L CA 2.661 57.395 54.840 -0.177 0.000 0.866 310 L CB -0.700 41.175 42.059 -0.306 0.000 0.980 310 L HN 1.054 nan 8.230 nan 0.000 0.448 311 T N -3.529 110.970 114.554 -0.092 0.000 2.962 311 T HA -0.061 4.282 4.350 -0.010 0.000 0.270 311 T C 1.770 176.442 174.700 -0.046 0.000 1.088 311 T CA 1.216 63.279 62.100 -0.061 0.000 1.127 311 T CB -0.143 68.700 68.868 -0.041 0.000 0.883 311 T HN 0.379 nan 8.240 nan 0.000 0.493 312 G N 0.534 109.305 108.800 -0.050 0.000 2.447 312 G HA2 0.183 4.136 3.960 -0.010 0.000 0.211 312 G HA3 0.183 4.136 3.960 -0.010 0.000 0.211 312 G C 1.982 176.857 174.900 -0.042 0.000 1.184 312 G CA 0.844 45.920 45.100 -0.039 0.000 0.813 312 G HN 0.706 nan 8.290 nan 0.000 0.540 313 R N 0.250 120.715 120.500 -0.058 0.000 2.088 313 R HA -0.029 4.305 4.340 -0.010 0.000 0.232 313 R C 1.007 177.284 176.300 -0.037 0.000 1.136 313 R CA 1.954 58.021 56.100 -0.055 0.000 0.926 313 R CB -1.111 29.140 30.300 -0.081 0.000 0.837 313 R HN 0.390 nan 8.270 nan 0.000 0.429 314 D N -1.247 119.127 120.400 -0.043 0.000 2.346 314 D HA 0.323 4.957 4.640 -0.010 0.000 0.255 314 D C -2.271 174.035 176.300 0.009 0.000 1.276 314 D CA -2.354 51.651 54.000 0.009 0.000 0.941 314 D CB 1.735 42.589 40.800 0.090 0.000 1.199 314 D HN 0.023 nan 8.370 nan 0.000 0.537 315 P HA -0.007 nan 4.420 nan 0.000 0.223 315 P C 0.169 177.464 177.300 -0.009 0.000 1.144 315 P CA 0.795 63.883 63.100 -0.021 0.000 0.783 315 P CB 0.431 32.117 31.700 -0.023 0.000 0.771 316 D N -2.352 118.059 120.400 0.019 0.000 2.402 316 D HA 0.095 4.729 4.640 -0.010 0.000 0.216 316 D C 1.299 177.645 176.300 0.077 0.000 1.128 316 D CA -0.422 53.590 54.000 0.021 0.000 0.833 316 D CB -0.483 40.306 40.800 -0.017 0.000 0.971 316 D HN 0.116 nan 8.370 nan 0.000 0.503 317 F N 1.904 121.806 119.950 -0.079 0.000 2.024 317 F HA -0.354 4.167 4.527 -0.010 0.000 0.296 317 F C 2.238 178.091 175.800 0.089 0.000 1.137 317 F CA 2.048 60.030 58.000 -0.030 0.000 1.200 317 F CB -0.098 38.846 39.000 -0.092 0.000 0.954 317 F HN 0.126 nan 8.300 nan 0.000 0.497 318 H N -1.092 118.010 119.070 0.053 0.000 2.387 318 H HA -0.204 4.346 4.556 -0.010 0.000 0.299 318 H C 2.359 177.664 175.328 -0.038 0.000 1.099 318 H CA 1.126 57.145 56.048 -0.047 0.000 1.315 318 H CB -0.254 29.554 29.762 0.077 0.000 1.380 318 H HN 0.277 nan 8.280 nan 0.000 0.513 319 R N 1.273 121.861 120.500 0.147 0.000 2.081 319 R HA -0.131 4.203 4.340 -0.010 0.000 0.235 319 R C 2.463 178.828 176.300 0.108 0.000 1.131 319 R CA 1.394 57.573 56.100 0.131 0.000 0.960 319 R CB -0.036 30.319 30.300 0.091 0.000 0.856 319 R HN 0.225 nan 8.270 nan 0.000 0.436 320 R N 0.256 120.767 120.500 0.019 0.000 2.075 320 R HA -0.069 4.265 4.340 -0.010 0.000 0.226 320 R C 1.916 178.214 176.300 -0.004 0.000 1.114 320 R CA 1.299 57.401 56.100 0.003 0.000 0.972 320 R CB -0.087 30.190 30.300 -0.038 0.000 0.869 320 R HN 0.288 nan 8.270 nan 0.000 0.437 321 E N 0.642 120.734 120.200 -0.179 0.000 2.077 321 E HA -0.211 4.132 4.350 -0.010 0.000 0.193 321 E C 2.016 178.601 176.600 -0.025 0.000 0.989 321 E CA 1.241 57.517 56.400 -0.207 0.000 0.800 321 E CB -0.058 29.362 29.700 -0.467 0.000 0.746 321 E HN 0.224 nan 8.360 nan 0.000 0.452 322 L N 0.679 121.925 121.223 0.039 0.000 2.005 322 L HA -0.148 4.185 4.340 -0.010 0.000 0.207 322 L C 2.191 179.160 176.870 0.164 0.000 1.072 322 L CA 1.739 56.639 54.840 0.099 0.000 0.744 322 L CB -0.766 41.368 42.059 0.124 0.000 0.895 322 L HN 0.293 nan 8.230 nan 0.000 0.433 323 W N 0.872 122.189 121.300 0.027 0.000 2.338 323 W HA -0.236 4.418 4.660 -0.011 0.000 0.304 323 W C 2.120 178.664 176.519 0.041 0.000 1.212 323 W CA 2.223 59.595 57.345 0.045 0.000 1.264 323 W CB -0.090 29.399 29.460 0.049 0.000 1.142 323 W HN 0.380 nan 8.180 nan 0.000 0.512 324 E N -0.166 120.214 120.200 0.299 0.000 2.158 324 E HA -0.087 4.257 4.350 -0.010 0.000 0.191 324 E C 2.428 179.083 176.600 0.091 0.000 0.982 324 E CA 0.899 57.423 56.400 0.208 0.000 0.823 324 E CB -0.217 29.577 29.700 0.158 0.000 0.766 324 E HN 0.186 nan 8.360 nan 0.000 0.468 325 A N 1.151 124.010 122.820 0.065 0.000 1.865 325 A HA -0.214 4.100 4.320 -0.010 0.000 0.217 325 A C 2.121 179.741 177.584 0.059 0.000 1.191 325 A CA 1.311 53.374 52.037 0.042 0.000 0.623 325 A CB -0.687 18.336 19.000 0.038 0.000 0.826 325 A HN 0.187 nan 8.150 nan 0.000 0.444 326 I N -0.613 119.989 120.570 0.053 0.000 2.361 326 I HA -0.226 3.938 4.170 -0.010 0.000 0.251 326 I C 2.561 178.721 176.117 0.072 0.000 1.133 326 I CA 1.204 62.564 61.300 0.101 0.000 1.413 326 I CB -0.262 37.690 38.000 -0.081 0.000 1.073 326 I HN 0.267 nan 8.210 nan 0.000 0.424 327 E N 1.080 121.250 120.200 -0.050 0.000 2.012 327 E HA -0.235 4.109 4.350 -0.010 0.000 0.197 327 E C 2.346 178.966 176.600 0.033 0.000 1.007 327 E CA 1.771 58.161 56.400 -0.016 0.000 0.816 327 E CB -0.564 29.162 29.700 0.044 0.000 0.762 327 E HN 0.447 nan 8.360 nan 0.000 0.451 328 A N -0.774 122.061 122.820 0.025 0.000 2.032 328 A HA -0.089 4.225 4.320 -0.010 0.000 0.221 328 A C 1.900 179.442 177.584 -0.071 0.000 1.165 328 A CA 2.594 54.626 52.037 -0.008 0.000 0.645 328 A CB -0.483 18.511 19.000 -0.009 0.000 0.807 328 A HN 0.458 nan 8.150 nan 0.000 0.453 329 G N -0.889 107.848 108.800 -0.105 0.000 2.307 329 G HA2 -0.208 3.745 3.960 -0.010 0.000 0.210 329 G HA3 -0.208 3.745 3.960 -0.010 0.000 0.210 329 G C -0.076 174.376 174.900 -0.746 0.000 1.005 329 G CA 0.177 45.010 45.100 -0.445 0.000 0.634 329 G HN 0.647 nan 8.290 nan 0.000 0.496 330 D N 2.118 122.324 120.400 -0.324 0.000 2.541 330 D HA 0.217 4.851 4.640 -0.010 0.000 0.231 330 D C 0.385 176.648 176.300 -0.062 0.000 1.163 330 D CA -0.047 53.813 54.000 -0.233 0.000 1.077 330 D CB -0.967 39.766 40.800 -0.112 0.000 1.110 330 D HN 0.431 nan 8.370 nan 0.000 0.499 331 F N 1.341 121.262 119.950 -0.049 0.000 2.602 331 F HA 0.072 4.594 4.527 -0.010 0.000 0.385 331 F C -1.330 174.432 175.800 -0.063 0.000 1.063 331 F CA -1.936 56.035 58.000 -0.048 0.000 1.233 331 F CB -0.168 38.808 39.000 -0.041 0.000 1.067 331 F HN -0.044 nan 8.300 nan 0.000 0.564 332 P HA 0.062 nan 4.420 nan 0.000 0.268 332 P C -0.938 176.304 177.300 -0.097 0.000 1.204 332 P CA 0.189 63.268 63.100 -0.034 0.000 0.768 332 P CB 0.625 32.364 31.700 0.065 0.000 0.842 333 E N 1.640 121.633 120.200 -0.345 0.000 2.312 333 E HA 0.518 4.862 4.350 -0.010 0.000 0.267 333 E C -1.134 175.118 176.600 -0.581 0.000 0.894 333 E CA -0.591 55.667 56.400 -0.236 0.000 0.773 333 E CB 1.693 31.331 29.700 -0.104 0.000 1.241 333 E HN 0.370 nan 8.360 nan 0.000 0.432 334 Y N -0.019 120.292 120.300 0.018 0.000 2.534 334 Y HA 0.246 4.790 4.550 -0.010 0.000 0.345 334 Y C -0.447 175.459 175.900 0.009 0.000 1.031 334 Y CA -0.857 57.251 58.100 0.013 0.000 1.022 334 Y CB 2.128 40.596 38.460 0.014 0.000 1.292 334 Y HN 0.418 nan 8.280 nan 0.000 0.459 335 E N 2.406 122.696 120.200 0.151 0.000 2.133 335 E HA 0.402 4.746 4.350 -0.010 0.000 0.274 335 E C -1.601 175.049 176.600 0.083 0.000 0.930 335 E CA -1.027 55.422 56.400 0.081 0.000 0.770 335 E CB 1.226 30.948 29.700 0.038 0.000 1.104 335 E HN 0.566 nan 8.360 nan 0.000 0.403 336 L N 4.667 125.921 121.223 0.052 0.000 2.278 336 L HA 0.491 4.825 4.340 -0.010 0.000 0.287 336 L C -0.213 176.650 176.870 -0.012 0.000 1.072 336 L CA 0.303 55.174 54.840 0.052 0.000 0.819 336 L CB 0.802 42.895 42.059 0.057 0.000 1.176 336 L HN 0.519 nan 8.230 nan 0.000 0.435 337 G N 4.687 113.524 108.800 0.061 0.000 2.481 337 G HA2 0.543 4.497 3.960 -0.010 0.000 0.315 337 G HA3 0.543 4.497 3.960 -0.010 0.000 0.315 337 G C -1.359 173.727 174.900 0.310 0.000 1.231 337 G CA -0.581 44.544 45.100 0.042 0.000 0.968 337 G HN 0.479 nan 8.290 nan 0.000 0.482 338 F N 0.225 120.180 119.950 0.008 0.000 2.458 338 F HA 0.337 4.858 4.527 -0.010 0.000 0.336 338 F C 0.467 176.271 175.800 0.007 0.000 1.114 338 F CA -0.978 57.023 58.000 0.003 0.000 0.987 338 F CB 2.296 41.294 39.000 -0.003 0.000 1.130 338 F HN 0.154 nan 8.300 nan 0.000 0.458 339 Q N 4.361 124.269 119.800 0.181 0.000 2.294 339 Q HA 0.415 4.749 4.340 -0.010 0.000 0.257 339 Q C -0.941 175.109 176.000 0.082 0.000 0.955 339 Q CA -0.409 55.462 55.803 0.112 0.000 0.936 339 Q CB 1.880 30.659 28.738 0.069 0.000 1.188 339 Q HN 0.540 nan 8.270 nan 0.000 0.420 340 L N 4.096 125.375 121.223 0.095 0.000 2.309 340 L HA 0.560 4.894 4.340 -0.010 0.000 0.282 340 L C -0.504 176.396 176.870 0.050 0.000 1.036 340 L CA -0.563 54.314 54.840 0.062 0.000 0.806 340 L CB 1.059 43.169 42.059 0.086 0.000 1.220 340 L HN 0.516 nan 8.230 nan 0.000 0.429 341 I N 3.405 123.986 120.570 0.018 0.000 2.478 341 I HA 0.368 4.531 4.170 -0.010 0.000 0.287 341 I C -2.122 173.999 176.117 0.007 0.000 1.042 341 I CA -1.651 59.672 61.300 0.038 0.000 1.067 341 I CB 1.828 39.850 38.000 0.036 0.000 1.233 341 I HN 0.384 nan 8.210 nan 0.000 0.431 342 P HA 0.038 nan 4.420 nan 0.000 0.267 342 P C 0.741 178.033 177.300 -0.013 0.000 1.200 342 P CA -0.227 62.873 63.100 0.001 0.000 0.772 342 P CB 0.741 32.450 31.700 0.014 0.000 0.855 343 E N 2.027 122.212 120.200 -0.026 0.000 2.219 343 E HA -0.270 4.074 4.350 -0.010 0.000 0.198 343 E C 1.354 177.942 176.600 -0.020 0.000 0.998 343 E CA 1.306 57.688 56.400 -0.031 0.000 0.818 343 E CB 0.066 29.765 29.700 -0.001 0.000 0.741 343 E HN 0.560 nan 8.360 nan 0.000 0.477 344 E N -0.022 120.183 120.200 0.008 0.000 2.442 344 E HA -0.121 4.223 4.350 -0.010 0.000 0.195 344 E C 0.506 177.122 176.600 0.027 0.000 1.030 344 E CA 0.575 56.993 56.400 0.031 0.000 0.869 344 E CB 0.110 29.837 29.700 0.045 0.000 0.857 344 E HN 0.249 nan 8.360 nan 0.000 0.505 345 D N 1.808 122.218 120.400 0.015 0.000 2.349 345 D HA -0.065 4.569 4.640 -0.010 0.000 0.224 345 D C 1.438 177.764 176.300 0.043 0.000 1.029 345 D CA 0.235 54.259 54.000 0.039 0.000 0.879 345 D CB -0.005 40.843 40.800 0.080 0.000 0.906 345 D HN 0.453 nan 8.370 nan 0.000 0.528 346 E N -0.124 119.998 120.200 -0.131 0.000 2.169 346 E HA -0.222 4.121 4.350 -0.010 0.000 0.202 346 E C 0.432 176.737 176.600 -0.491 0.000 1.016 346 E CA 1.128 57.275 56.400 -0.422 0.000 0.817 346 E CB -0.033 29.190 29.700 -0.794 0.000 0.736 346 E HN 0.308 nan 8.360 nan 0.000 0.462 347 F N -0.755 119.252 119.950 0.094 0.000 2.708 347 F HA 0.297 4.818 4.527 -0.011 0.000 0.300 347 F C 1.229 177.056 175.800 0.044 0.000 1.118 347 F CA -0.333 57.708 58.000 0.069 0.000 1.307 347 F CB 0.616 39.640 39.000 0.040 0.000 0.986 347 F HN -0.222 nan 8.300 nan 0.000 0.522 348 K N 0.204 120.686 120.400 0.135 0.000 2.437 348 K HA 0.175 4.489 4.320 -0.010 0.000 0.198 348 K C -0.502 175.910 176.600 -0.314 0.000 1.024 348 K CA 0.181 56.399 56.287 -0.115 0.000 1.148 348 K CB 0.233 32.569 32.500 -0.273 0.000 0.860 348 K HN 0.121 nan 8.250 nan 0.000 0.515 349 F N -0.748 119.102 119.950 -0.167 0.000 2.598 349 F HA 0.158 4.679 4.527 -0.010 0.000 0.327 349 F C 1.132 176.775 175.800 -0.262 0.000 1.057 349 F CA -1.072 56.739 58.000 -0.315 0.000 0.957 349 F CB 1.168 39.729 39.000 -0.732 0.000 1.278 349 F HN -0.205 nan 8.300 nan 0.000 0.484 350 D N 0.601 121.028 120.400 0.046 0.000 2.354 350 D HA -0.068 4.566 4.640 -0.010 0.000 0.216 350 D C -0.362 176.069 176.300 0.218 0.000 0.970 350 D CA 1.448 55.555 54.000 0.178 0.000 0.905 350 D CB -0.185 40.834 40.800 0.365 0.000 0.903 350 D HN 0.277 nan 8.370 nan 0.000 0.508 351 F N -2.127 117.915 119.950 0.154 0.000 2.715 351 F HA 0.405 4.926 4.527 -0.011 0.000 0.318 351 F C -0.767 175.040 175.800 0.010 0.000 1.141 351 F CA -1.588 56.427 58.000 0.025 0.000 0.950 351 F CB 0.805 39.751 39.000 -0.089 0.000 1.374 351 F HN -0.422 nan 8.300 nan 0.000 0.477 352 D N 1.690 122.181 120.400 0.152 0.000 2.280 352 D HA 0.232 4.866 4.640 -0.010 0.000 0.243 352 D C 1.011 177.326 176.300 0.026 0.000 1.129 352 D CA -0.131 53.900 54.000 0.053 0.000 0.848 352 D CB 1.520 42.371 40.800 0.085 0.000 1.107 352 D HN 0.750 nan 8.370 nan 0.000 0.471 353 L N 3.365 124.543 121.223 -0.075 0.000 2.189 353 L HA -0.178 4.156 4.340 -0.010 0.000 0.214 353 L C 1.812 178.650 176.870 -0.053 0.000 1.097 353 L CA 0.941 55.724 54.840 -0.096 0.000 0.764 353 L CB -0.057 41.881 42.059 -0.201 0.000 0.900 353 L HN 0.513 nan 8.230 nan 0.000 0.436 354 L N -1.055 120.152 121.223 -0.026 0.000 2.611 354 L HA 0.075 4.408 4.340 -0.010 0.000 0.229 354 L C 0.351 177.174 176.870 -0.079 0.000 1.137 354 L CA -0.211 54.651 54.840 0.036 0.000 0.901 354 L CB -0.286 41.889 42.059 0.193 0.000 1.098 354 L HN 0.077 nan 8.230 nan 0.000 0.456 355 D N 1.756 121.885 120.400 -0.452 0.000 2.317 355 D HA 0.155 4.789 4.640 -0.010 0.000 0.234 355 D C -1.768 174.316 176.300 -0.361 0.000 1.112 355 D CA -2.335 51.161 54.000 -0.840 0.000 0.840 355 D CB 1.740 41.700 40.800 -1.401 0.000 1.078 355 D HN -0.107 nan 8.370 nan 0.000 0.486 356 P HA 0.046 nan 4.420 nan 0.000 0.257 356 P C 0.573 177.797 177.300 -0.128 0.000 1.281 356 P CA 0.291 63.322 63.100 -0.114 0.000 0.826 356 P CB -0.042 31.637 31.700 -0.036 0.000 1.237 357 T N -3.678 110.773 114.554 -0.172 0.000 3.145 357 T HA 0.231 4.574 4.350 -0.010 0.000 0.255 357 T C 0.528 175.082 174.700 -0.242 0.000 1.039 357 T CA -0.304 61.702 62.100 -0.156 0.000 0.928 357 T CB -0.173 68.629 68.868 -0.111 0.000 1.029 357 T HN -0.065 nan 8.240 nan 0.000 0.554 358 K N 1.943 122.144 120.400 -0.333 0.000 2.378 358 K HA 0.555 4.869 4.320 -0.010 0.000 0.252 358 K C -0.792 175.604 176.600 -0.339 0.000 0.931 358 K CA -0.911 55.058 56.287 -0.530 0.000 0.794 358 K CB 2.754 34.672 32.500 -0.969 0.000 1.181 358 K HN 0.258 nan 8.250 nan 0.000 0.425 359 L N -0.182 120.941 121.223 -0.168 0.000 2.343 359 L HA 0.587 4.921 4.340 -0.010 0.000 0.275 359 L C -0.172 176.618 176.870 -0.133 0.000 1.056 359 L CA -0.468 54.304 54.840 -0.113 0.000 0.804 359 L CB 0.398 42.435 42.059 -0.037 0.000 1.203 359 L HN 0.480 nan 8.230 nan 0.000 0.440 360 I N 3.390 123.965 120.570 0.008 0.000 2.379 360 I HA 0.286 4.450 4.170 -0.010 0.000 0.290 360 I C -1.872 174.320 176.117 0.124 0.000 1.063 360 I CA -1.527 59.867 61.300 0.156 0.000 1.351 360 I CB 0.656 38.701 38.000 0.075 0.000 1.410 360 I HN 0.538 nan 8.210 nan 0.000 0.505 361 P HA 0.048 nan 4.420 nan 0.000 0.268 361 P C 0.170 177.543 177.300 0.122 0.000 1.205 361 P CA -0.118 63.054 63.100 0.119 0.000 0.771 361 P CB 0.559 32.345 31.700 0.143 0.000 0.858 362 E N 2.227 122.479 120.200 0.086 0.000 2.152 362 E HA -0.162 4.181 4.350 -0.010 0.000 0.192 362 E C 1.391 178.039 176.600 0.081 0.000 0.983 362 E CA 0.846 57.294 56.400 0.080 0.000 0.818 362 E CB -0.087 29.649 29.700 0.060 0.000 0.758 362 E HN 0.609 nan 8.360 nan 0.000 0.467 363 E N 1.428 121.673 120.200 0.076 0.000 2.338 363 E HA -0.136 4.207 4.350 -0.010 0.000 0.197 363 E C 2.011 178.661 176.600 0.084 0.000 1.007 363 E CA 0.646 57.086 56.400 0.067 0.000 0.849 363 E CB -0.247 29.483 29.700 0.051 0.000 0.774 363 E HN 0.334 nan 8.360 nan 0.000 0.506 364 L N 0.472 121.771 121.223 0.127 0.000 2.130 364 L HA 0.065 4.399 4.340 -0.010 0.000 0.200 364 L C 0.783 177.749 176.870 0.160 0.000 1.075 364 L CA 0.461 55.392 54.840 0.151 0.000 0.768 364 L CB 0.291 42.501 42.059 0.251 0.000 0.933 364 L HN -0.125 nan 8.230 nan 0.000 0.451 365 V N 1.409 121.435 119.914 0.186 0.000 2.326 365 V HA 0.320 4.434 4.120 -0.010 0.000 0.281 365 V C -2.328 173.831 176.094 0.108 0.000 1.015 365 V CA -1.704 60.687 62.300 0.151 0.000 0.823 365 V CB 0.907 32.831 31.823 0.169 0.000 1.009 365 V HN 0.017 nan 8.190 nan 0.000 0.436 366 P HA 0.181 nan 4.420 nan 0.000 0.275 366 P C -0.354 176.988 177.300 0.070 0.000 1.228 366 P CA -0.079 63.062 63.100 0.068 0.000 0.786 366 P CB 1.429 33.161 31.700 0.053 0.000 0.927 367 V N 3.861 123.813 119.914 0.064 0.000 2.405 367 V HA 0.088 4.202 4.120 -0.010 0.000 0.264 367 V C 0.879 177.003 176.094 0.050 0.000 1.048 367 V CA 0.183 62.524 62.300 0.069 0.000 0.966 367 V CB -0.162 31.700 31.823 0.065 0.000 1.015 367 V HN 0.506 nan 8.190 nan 0.000 0.477 368 Q N 4.438 124.269 119.800 0.051 0.000 2.377 368 Q HA 0.334 4.668 4.340 -0.010 0.000 0.249 368 Q C 0.138 176.107 176.000 -0.051 0.000 1.005 368 Q CA -0.703 55.104 55.803 0.006 0.000 0.912 368 Q CB 0.668 29.412 28.738 0.011 0.000 1.223 368 Q HN 0.772 nan 8.270 nan 0.000 0.459 369 R N 1.013 121.486 120.500 -0.045 0.000 2.481 369 R HA -0.070 4.263 4.340 -0.010 0.000 0.291 369 R C -0.090 176.127 176.300 -0.138 0.000 0.934 369 R CA 0.140 56.198 56.100 -0.070 0.000 1.116 369 R CB 0.058 30.333 30.300 -0.042 0.000 0.895 369 R HN 0.381 nan 8.270 nan 0.000 0.410 370 V N 0.939 120.738 119.914 -0.191 0.000 3.221 370 V HA 0.387 4.501 4.120 -0.010 0.000 0.254 370 V C 0.569 176.539 176.094 -0.207 0.000 1.586 370 V CA 0.844 62.963 62.300 -0.302 0.000 1.074 370 V CB 1.117 32.515 31.823 -0.708 0.000 0.912 370 V HN 1.051 nan 8.190 nan 0.000 0.426 371 G N -0.148 108.575 108.800 -0.130 0.000 2.559 371 G HA2 0.538 4.492 3.960 -0.010 0.000 0.291 371 G HA3 0.538 4.492 3.960 -0.010 0.000 0.291 371 G C -1.903 172.988 174.900 -0.016 0.000 1.424 371 G CA -0.540 44.521 45.100 -0.064 0.000 0.786 371 G HN 0.007 nan 8.290 nan 0.000 0.485 372 K N -0.071 120.331 120.400 0.004 0.000 2.345 372 K HA 0.704 5.018 4.320 -0.010 0.000 0.255 372 K C -0.635 175.995 176.600 0.050 0.000 0.934 372 K CA -0.743 55.561 56.287 0.029 0.000 0.801 372 K CB 1.872 34.383 32.500 0.017 0.000 1.137 372 K HN 0.594 nan 8.250 nan 0.000 0.424 373 M N 4.645 124.300 119.600 0.091 0.000 2.383 373 M HA 0.467 4.941 4.480 -0.010 0.000 0.325 373 M C -1.713 174.662 176.300 0.125 0.000 1.092 373 M CA -0.731 54.633 55.300 0.106 0.000 0.961 373 M CB 1.700 34.377 32.600 0.127 0.000 1.672 373 M HN 0.345 nan 8.290 nan 0.000 0.438 374 V N 4.980 124.943 119.914 0.081 0.000 2.588 374 V HA 0.497 4.610 4.120 -0.010 0.000 0.304 374 V C -1.052 175.045 176.094 0.006 0.000 1.042 374 V CA -0.870 61.470 62.300 0.066 0.000 0.877 374 V CB 1.686 33.541 31.823 0.055 0.000 0.996 374 V HN 0.688 nan 8.190 nan 0.000 0.425 375 L N 5.184 126.413 121.223 0.010 0.000 2.264 375 L HA 0.476 4.810 4.340 -0.010 0.000 0.287 375 L C 0.699 177.388 176.870 -0.302 0.000 1.039 375 L CA 0.045 54.842 54.840 -0.073 0.000 0.829 375 L CB 0.820 42.901 42.059 0.036 0.000 1.211 375 L HN 0.908 nan 8.230 nan 0.000 0.427 376 N N 1.739 120.136 118.700 -0.505 0.000 2.171 376 N HA 0.129 4.863 4.740 -0.010 0.000 0.212 376 N C 0.203 175.315 175.510 -0.664 0.000 1.184 376 N CA -0.214 52.185 53.050 -1.085 0.000 0.888 376 N CB 0.621 38.398 38.487 -1.183 0.000 1.038 376 N HN 0.416 nan 8.380 nan 0.000 0.517 377 R N 0.490 120.758 120.500 -0.386 0.000 2.549 377 R HA 0.265 4.599 4.340 -0.010 0.000 0.291 377 R C -1.327 174.803 176.300 -0.283 0.000 1.164 377 R CA -0.558 55.363 56.100 -0.298 0.000 0.973 377 R CB 0.630 30.799 30.300 -0.218 0.000 1.210 377 R HN 0.031 nan 8.270 nan 0.000 0.422 378 N N 4.410 122.844 118.700 -0.442 0.000 2.441 378 N HA 0.105 4.839 4.740 -0.010 0.000 0.251 378 N C -2.107 173.239 175.510 -0.273 0.000 1.242 378 N CA -0.656 52.040 53.050 -0.589 0.000 0.898 378 N CB 0.451 37.907 38.487 -1.719 0.000 1.100 378 N HN 0.417 nan 8.380 nan 0.000 0.443 379 P HA 0.058 nan 4.420 nan 0.000 0.271 379 P C 0.041 177.455 177.300 0.191 0.000 1.244 379 P CA -0.152 63.004 63.100 0.092 0.000 0.793 379 P CB 1.080 32.872 31.700 0.152 0.000 0.984 380 D N -0.762 119.725 120.400 0.146 0.000 2.149 380 D HA -0.030 4.604 4.640 -0.010 0.000 0.206 380 D C 0.665 177.095 176.300 0.217 0.000 0.967 380 D CA 1.311 55.415 54.000 0.174 0.000 0.848 380 D CB 0.073 40.935 40.800 0.103 0.000 0.998 380 D HN 0.428 nan 8.370 nan 0.000 0.474 381 N N -0.321 118.490 118.700 0.184 0.000 2.399 381 N HA 0.022 4.756 4.740 -0.010 0.000 0.280 381 N C 0.122 175.767 175.510 0.225 0.000 1.008 381 N CA -0.343 52.829 53.050 0.203 0.000 0.894 381 N CB 1.534 40.124 38.487 0.172 0.000 1.273 381 N HN -0.185 nan 8.380 nan 0.000 0.486 382 F N 4.312 124.348 119.950 0.143 0.000 2.069 382 F HA -0.180 4.342 4.527 -0.010 0.000 0.298 382 F C 1.683 177.565 175.800 0.136 0.000 1.113 382 F CA 1.593 59.673 58.000 0.132 0.000 1.214 382 F CB -0.176 38.877 39.000 0.089 0.000 0.978 382 F HN 0.630 nan 8.300 nan 0.000 0.474 383 F N 0.733 120.835 119.950 0.253 0.000 2.075 383 F HA -0.103 4.418 4.527 -0.010 0.000 0.297 383 F C 2.308 178.114 175.800 0.010 0.000 1.113 383 F CA 1.752 59.839 58.000 0.144 0.000 1.218 383 F CB -0.872 38.215 39.000 0.145 0.000 0.984 383 F HN -0.029 nan 8.300 nan 0.000 0.472 384 A N -0.743 122.148 122.820 0.119 0.000 2.015 384 A HA -0.121 4.193 4.320 -0.010 0.000 0.219 384 A C 2.002 179.507 177.584 -0.132 0.000 1.163 384 A CA 1.976 54.015 52.037 0.003 0.000 0.646 384 A CB -0.535 18.544 19.000 0.131 0.000 0.806 384 A HN 0.615 nan 8.150 nan 0.000 0.448 385 E N -1.918 118.201 120.200 -0.135 0.000 2.354 385 E HA -0.018 4.326 4.350 -0.010 0.000 0.203 385 E C 1.790 178.268 176.600 -0.205 0.000 0.841 385 E CA 0.091 56.411 56.400 -0.133 0.000 1.046 385 E CB 0.006 29.670 29.700 -0.060 0.000 1.040 385 E HN 0.494 nan 8.360 nan 0.000 0.504 386 N N 1.396 119.891 118.700 -0.343 0.000 2.131 386 N HA -0.165 4.569 4.740 -0.010 0.000 0.190 386 N C 1.790 177.064 175.510 -0.394 0.000 1.055 386 N CA 1.478 54.246 53.050 -0.470 0.000 0.853 386 N CB -0.078 37.736 38.487 -1.121 0.000 1.035 386 N HN -0.083 nan 8.380 nan 0.000 0.440 387 E N 0.944 120.845 120.200 -0.498 0.000 2.065 387 E HA -0.186 4.158 4.350 -0.010 0.000 0.201 387 E C 1.705 178.116 176.600 -0.316 0.000 1.016 387 E CA 1.793 58.007 56.400 -0.311 0.000 0.818 387 E CB -0.359 29.156 29.700 -0.308 0.000 0.749 387 E HN 0.519 nan 8.360 nan 0.000 0.453 388 Q N -0.221 119.307 119.800 -0.453 0.000 2.482 388 Q HA 0.201 4.535 4.340 -0.010 0.000 0.209 388 Q C -0.029 175.853 176.000 -0.197 0.000 0.961 388 Q CA 0.212 55.814 55.803 -0.336 0.000 0.945 388 Q CB 0.226 28.739 28.738 -0.374 0.000 1.012 388 Q HN 0.239 nan 8.270 nan 0.000 0.515 389 A N 1.215 123.934 122.820 -0.169 0.000 2.477 389 A HA 0.439 4.753 4.320 -0.010 0.000 0.246 389 A C -0.044 177.460 177.584 -0.134 0.000 1.078 389 A CA 0.132 52.063 52.037 -0.175 0.000 0.770 389 A CB 0.267 19.182 19.000 -0.141 0.000 1.011 389 A HN 0.290 nan 8.150 nan 0.000 0.494 390 A N 2.705 125.400 122.820 -0.208 0.000 2.360 390 A HA 0.663 4.977 4.320 -0.010 0.000 0.309 390 A C -0.788 176.739 177.584 -0.095 0.000 1.311 390 A CA -0.391 51.601 52.037 -0.075 0.000 0.805 390 A CB 0.022 19.018 19.000 -0.006 0.000 1.144 390 A HN 0.624 nan 8.150 nan 0.000 0.486 391 F N 1.185 121.195 119.950 0.100 0.000 2.421 391 F HA 0.591 5.111 4.527 -0.010 0.000 0.337 391 F C 0.404 176.257 175.800 0.088 0.000 1.105 391 F CA 0.035 58.093 58.000 0.097 0.000 1.049 391 F CB 1.738 40.772 39.000 0.056 0.000 1.139 391 F HN 0.732 nan 8.300 nan 0.000 0.479 392 H N 3.993 123.003 119.070 -0.100 0.000 3.042 392 H HA 0.300 4.851 4.556 -0.010 0.000 0.345 392 H C -2.384 172.637 175.328 -0.513 0.000 1.052 392 H CA -1.820 53.936 56.048 -0.486 0.000 1.311 392 H CB 2.511 31.910 29.762 -0.606 0.000 1.810 392 H HN 0.189 nan 8.280 nan 0.000 0.505 393 P HA -0.018 nan 4.420 nan 0.000 0.225 393 P C 1.179 178.252 177.300 -0.378 0.000 1.148 393 P CA 1.344 64.081 63.100 -0.604 0.000 0.779 393 P CB 0.109 31.437 31.700 -0.621 0.000 0.780 394 G N -1.465 106.932 108.800 -0.672 0.000 2.848 394 G HA2 -0.114 3.840 3.960 -0.010 0.000 0.208 394 G HA3 -0.114 3.840 3.960 -0.010 0.000 0.208 394 G C 0.314 175.380 174.900 0.277 0.000 1.152 394 G CA -0.067 45.005 45.100 -0.047 0.000 0.789 394 G HN 0.415 nan 8.290 nan 0.000 0.531 395 H N 0.684 119.824 119.070 0.117 0.000 3.014 395 H HA 0.372 4.921 4.556 -0.011 0.000 0.266 395 H C 0.441 175.799 175.328 0.049 0.000 1.455 395 H CA -0.727 55.378 56.048 0.095 0.000 1.402 395 H CB 0.145 29.960 29.762 0.088 0.000 1.626 395 H HN 0.357 nan 8.280 nan 0.000 0.520 396 I N -0.234 120.423 120.570 0.146 0.000 3.237 396 I HA 0.718 4.882 4.170 -0.010 0.000 0.308 396 I C -0.346 175.801 176.117 0.049 0.000 1.093 396 I CA -1.423 59.914 61.300 0.060 0.000 1.001 396 I CB 1.975 39.958 38.000 -0.030 0.000 1.245 396 I HN 0.110 nan 8.210 nan 0.000 0.485 397 V N -2.595 117.381 119.914 0.102 0.000 3.102 397 V HA 0.666 4.780 4.120 -0.010 0.000 0.312 397 V C -2.836 173.408 176.094 0.249 0.000 1.135 397 V CA -2.442 59.951 62.300 0.156 0.000 1.022 397 V CB 0.954 32.831 31.823 0.089 0.000 1.056 397 V HN 0.633 nan 8.190 nan 0.000 0.436 398 P HA 0.370 nan 4.420 nan 0.000 0.264 398 P C 0.944 178.241 177.300 -0.006 0.000 1.183 398 P CA 1.872 65.009 63.100 0.062 0.000 0.763 398 P CB 0.700 32.422 31.700 0.038 0.000 0.807 399 G N 1.442 110.188 108.800 -0.090 0.000 2.278 399 G HA2 -0.158 3.796 3.960 -0.010 0.000 0.210 399 G HA3 -0.158 3.796 3.960 -0.010 0.000 0.210 399 G C -0.249 174.599 174.900 -0.085 0.000 1.000 399 G CA -0.365 44.696 45.100 -0.066 0.000 0.635 399 G HN 0.457 nan 8.290 nan 0.000 0.495 400 L N 0.158 121.334 121.223 -0.078 0.000 2.303 400 L HA 0.939 5.273 4.340 -0.010 0.000 0.266 400 L C -0.447 176.321 176.870 -0.170 0.000 1.011 400 L CA -1.042 53.724 54.840 -0.124 0.000 0.818 400 L CB 2.037 44.039 42.059 -0.096 0.000 1.326 400 L HN 0.126 nan 8.230 nan 0.000 0.435 401 D N -0.780 119.459 120.400 -0.267 0.000 2.710 401 D HA 0.402 5.036 4.640 -0.010 0.000 0.276 401 D C -1.265 174.805 176.300 -0.383 0.000 1.267 401 D CA -0.390 53.375 54.000 -0.392 0.000 0.772 401 D CB 1.635 42.321 40.800 -0.190 0.000 1.299 401 D HN 0.119 nan 8.370 nan 0.000 0.421 402 F N -0.070 119.925 119.950 0.075 0.000 2.321 402 F HA 0.602 5.122 4.527 -0.011 0.000 0.318 402 F C 1.543 177.358 175.800 0.026 0.000 1.129 402 F CA -0.329 57.691 58.000 0.032 0.000 1.074 402 F CB 0.791 39.816 39.000 0.043 0.000 1.432 402 F HN 0.220 nan 8.300 nan 0.000 0.502 403 T N -3.229 111.472 114.554 0.244 0.000 2.831 403 T HA 0.322 4.666 4.350 -0.010 0.000 0.287 403 T C -0.081 174.707 174.700 0.146 0.000 1.070 403 T CA -1.000 61.191 62.100 0.152 0.000 1.010 403 T CB 1.174 70.089 68.868 0.078 0.000 1.264 403 T HN 0.352 nan 8.240 nan 0.000 0.532 404 N N 1.458 120.230 118.700 0.120 0.000 2.485 404 N HA 0.070 4.804 4.740 -0.010 0.000 0.199 404 N C -0.033 175.542 175.510 0.108 0.000 1.236 404 N CA 0.059 53.171 53.050 0.103 0.000 0.852 404 N CB -0.534 38.012 38.487 0.099 0.000 1.018 404 N HN 0.662 nan 8.380 nan 0.000 0.457 405 D N 1.814 122.283 120.400 0.115 0.000 2.502 405 D HA -0.055 4.579 4.640 -0.010 0.000 0.249 405 D C -1.396 174.968 176.300 0.107 0.000 1.188 405 D CA -1.086 52.996 54.000 0.136 0.000 0.890 405 D CB 1.364 42.218 40.800 0.090 0.000 1.140 405 D HN 0.139 nan 8.370 nan 0.000 0.505 406 P HA -0.102 nan 4.420 nan 0.000 0.225 406 P C 1.644 178.978 177.300 0.056 0.000 1.156 406 P CA 0.095 63.232 63.100 0.061 0.000 0.787 406 P CB 0.393 32.105 31.700 0.020 0.000 0.802 407 L N -0.093 121.180 121.223 0.082 0.000 2.005 407 L HA -0.079 4.255 4.340 -0.010 0.000 0.207 407 L C 2.406 179.297 176.870 0.036 0.000 1.072 407 L CA 1.482 56.356 54.840 0.056 0.000 0.744 407 L CB -1.683 40.410 42.059 0.056 0.000 0.895 407 L HN -0.151 nan 8.230 nan 0.000 0.433 408 L N -0.561 120.676 121.223 0.024 0.000 2.013 408 L HA -0.253 4.081 4.340 -0.010 0.000 0.212 408 L C 2.472 179.308 176.870 -0.057 0.000 1.073 408 L CA 1.827 56.657 54.840 -0.016 0.000 0.753 408 L CB -0.913 41.145 42.059 -0.002 0.000 0.890 408 L HN 0.390 nan 8.230 nan 0.000 0.432 409 Q N -0.090 119.688 119.800 -0.037 0.000 2.077 409 Q HA -0.174 4.160 4.340 -0.010 0.000 0.206 409 Q C 2.152 178.135 176.000 -0.028 0.000 0.989 409 Q CA 1.875 57.640 55.803 -0.063 0.000 0.853 409 Q CB -0.957 27.764 28.738 -0.027 0.000 0.907 409 Q HN 0.714 nan 8.270 nan 0.000 0.418 410 G N 0.689 109.497 108.800 0.012 0.000 2.402 410 G HA2 -0.239 3.714 3.960 -0.010 0.000 0.216 410 G HA3 -0.239 3.714 3.960 -0.010 0.000 0.216 410 G C 1.534 176.516 174.900 0.136 0.000 1.162 410 G CA 0.455 45.589 45.100 0.055 0.000 0.777 410 G HN 0.245 nan 8.290 nan 0.000 0.539 411 R N -0.176 120.395 120.500 0.118 0.000 2.140 411 R HA -0.087 4.247 4.340 -0.010 0.000 0.250 411 R C 2.571 179.009 176.300 0.229 0.000 1.150 411 R CA 1.307 57.542 56.100 0.225 0.000 0.966 411 R CB -0.571 29.808 30.300 0.132 0.000 0.869 411 R HN 0.337 nan 8.270 nan 0.000 0.445 412 L N -0.456 120.791 121.223 0.041 0.000 2.189 412 L HA -0.228 4.106 4.340 -0.010 0.000 0.214 412 L C 2.264 179.304 176.870 0.283 0.000 1.097 412 L CA 1.227 56.071 54.840 0.008 0.000 0.764 412 L CB -0.380 41.554 42.059 -0.209 0.000 0.900 412 L HN 0.224 nan 8.230 nan 0.000 0.436 413 F N -0.488 119.531 119.950 0.116 0.000 2.270 413 F HA -0.121 4.398 4.527 -0.013 0.000 0.295 413 F C 2.704 178.566 175.800 0.104 0.000 1.087 413 F CA 1.333 59.382 58.000 0.082 0.000 1.365 413 F CB -0.099 38.919 39.000 0.029 0.000 1.056 413 F HN -0.082 nan 8.300 nan 0.000 0.506 414 S N -0.480 115.334 115.700 0.190 0.000 2.345 414 S HA -0.195 4.269 4.470 -0.010 0.000 0.219 414 S C 2.046 176.594 174.600 -0.087 0.000 1.031 414 S CA 1.362 59.556 58.200 -0.011 0.000 0.984 414 S CB -0.886 62.347 63.200 0.055 0.000 0.874 414 S HN 0.537 nan 8.310 nan 0.000 0.451 415 Y N 1.306 121.650 120.300 0.073 0.000 2.384 415 Y HA -0.092 4.451 4.550 -0.011 0.000 0.289 415 Y C 2.962 178.566 175.900 -0.493 0.000 1.152 415 Y CA 1.282 59.403 58.100 0.035 0.000 1.258 415 Y CB -0.721 38.334 38.460 0.993 0.000 0.979 415 Y HN 0.279 nan 8.280 nan 0.000 0.549 416 T N -0.560 113.630 114.554 -0.606 0.000 2.770 416 T HA -0.176 4.168 4.350 -0.010 0.000 0.258 416 T C 1.527 176.004 174.700 -0.372 0.000 1.039 416 T CA 1.630 63.432 62.100 -0.496 0.000 1.143 416 T CB -0.384 68.226 68.868 -0.430 0.000 0.866 416 T HN 0.404 nan 8.240 nan 0.000 0.428 417 D N -0.036 120.093 120.400 -0.451 0.000 2.178 417 D HA -0.087 4.546 4.640 -0.010 0.000 0.201 417 D C 2.122 178.252 176.300 -0.283 0.000 0.980 417 D CA 1.395 55.147 54.000 -0.413 0.000 0.842 417 D CB -0.262 40.124 40.800 -0.689 0.000 0.948 417 D HN 0.293 nan 8.370 nan 0.000 0.472 418 T N -1.311 113.070 114.554 -0.287 0.000 3.043 418 T HA -0.052 4.291 4.350 -0.010 0.000 0.263 418 T C 1.602 176.148 174.700 -0.256 0.000 1.094 418 T CA 0.547 62.509 62.100 -0.230 0.000 1.127 418 T CB -0.124 68.610 68.868 -0.223 0.000 0.905 418 T HN 0.062 nan 8.240 nan 0.000 0.490 419 Q N 1.184 120.758 119.800 -0.377 0.000 2.124 419 Q HA -0.026 4.308 4.340 -0.010 0.000 0.202 419 Q C 2.241 178.059 176.000 -0.303 0.000 0.977 419 Q CA 0.928 56.423 55.803 -0.513 0.000 0.850 419 Q CB -0.609 27.387 28.738 -1.238 0.000 0.901 419 Q HN 0.469 nan 8.270 nan 0.000 0.429 420 I N 1.106 121.559 120.570 -0.194 0.000 2.248 420 I HA -0.250 3.914 4.170 -0.010 0.000 0.248 420 I C 2.328 178.418 176.117 -0.044 0.000 1.107 420 I CA 1.923 63.186 61.300 -0.062 0.000 1.373 420 I CB -1.490 36.489 38.000 -0.035 0.000 1.055 420 I HN 0.237 nan 8.210 nan 0.000 0.418 421 S N 0.222 115.882 115.700 -0.068 0.000 2.427 421 S HA -0.078 4.386 4.470 -0.010 0.000 0.224 421 S C 2.172 176.744 174.600 -0.048 0.000 1.047 421 S CA 0.248 58.423 58.200 -0.042 0.000 0.953 421 S CB -0.373 62.804 63.200 -0.038 0.000 0.824 421 S HN 0.340 nan 8.310 nan 0.000 0.502 422 R N 0.765 121.214 120.500 -0.084 0.000 2.120 422 R HA 0.155 4.489 4.340 -0.010 0.000 0.234 422 R C 1.394 177.652 176.300 -0.070 0.000 1.123 422 R CA 1.452 57.504 56.100 -0.079 0.000 0.975 422 R CB -0.191 30.040 30.300 -0.114 0.000 0.866 422 R HN 0.483 nan 8.270 nan 0.000 0.446 423 L N -1.534 119.636 121.223 -0.088 0.000 3.016 423 L HA 0.348 4.682 4.340 -0.010 0.000 0.267 423 L C 0.730 177.601 176.870 0.001 0.000 1.182 423 L CA 0.306 55.115 54.840 -0.052 0.000 0.997 423 L CB 1.381 43.394 42.059 -0.077 0.000 1.354 423 L HN 0.537 nan 8.230 nan 0.000 0.569 424 G N 0.023 108.827 108.800 0.006 0.000 2.159 424 G HA2 -0.053 3.900 3.960 -0.010 0.000 0.227 424 G HA3 -0.053 3.900 3.960 -0.010 0.000 0.227 424 G C 0.418 175.357 174.900 0.065 0.000 0.986 424 G CA -0.074 45.044 45.100 0.030 0.000 0.651 424 G HN 0.770 nan 8.290 nan 0.000 0.523 425 G N -1.386 107.471 108.800 0.095 0.000 2.362 425 G HA2 0.563 4.517 3.960 -0.010 0.000 0.288 425 G HA3 0.563 4.517 3.960 -0.010 0.000 0.288 425 G C -2.405 172.636 174.900 0.235 0.000 1.305 425 G CA 0.352 45.529 45.100 0.129 0.000 0.910 425 G HN 0.508 nan 8.290 nan 0.000 0.518 426 P HA 0.183 nan 4.420 nan 0.000 0.255 426 P C 0.207 177.586 177.300 0.132 0.000 1.301 426 P CA 0.307 63.534 63.100 0.212 0.000 0.817 426 P CB 0.078 31.843 31.700 0.110 0.000 1.259 427 N N 0.033 118.830 118.700 0.161 0.000 2.328 427 N HA 0.099 4.833 4.740 -0.010 0.000 0.247 427 N C 0.962 176.466 175.510 -0.010 0.000 1.165 427 N CA -0.301 52.797 53.050 0.080 0.000 0.873 427 N CB -0.500 38.013 38.487 0.044 0.000 1.125 427 N HN 0.229 nan 8.380 nan 0.000 0.513 428 F N 0.772 120.772 119.950 0.083 0.000 2.333 428 F HA -0.117 4.404 4.527 -0.012 0.000 0.300 428 F C 2.250 178.037 175.800 -0.021 0.000 1.083 428 F CA 0.871 58.872 58.000 0.002 0.000 1.395 428 F CB -0.676 38.319 39.000 -0.007 0.000 1.056 428 F HN 0.145 nan 8.300 nan 0.000 0.529 429 H N 0.437 119.117 119.070 -0.650 0.000 2.524 429 H HA 0.042 4.593 4.556 -0.010 0.000 0.282 429 H C 1.021 176.166 175.328 -0.304 0.000 1.016 429 H CA 1.328 57.071 56.048 -0.509 0.000 1.270 429 H CB -0.884 28.462 29.762 -0.693 0.000 1.394 429 H HN 0.520 nan 8.280 nan 0.000 0.568 430 E N 1.002 120.785 120.200 -0.695 0.000 2.481 430 E HA 0.140 4.484 4.350 -0.010 0.000 0.195 430 E C 0.335 176.812 176.600 -0.205 0.000 1.047 430 E CA -0.156 55.964 56.400 -0.468 0.000 0.867 430 E CB 0.366 29.828 29.700 -0.397 0.000 0.858 430 E HN 0.504 nan 8.360 nan 0.000 0.513 431 I N 2.305 122.786 120.570 -0.148 0.000 2.471 431 I HA 0.002 4.166 4.170 -0.010 0.000 0.286 431 I C -1.526 174.543 176.117 -0.080 0.000 1.079 431 I CA -1.875 59.378 61.300 -0.078 0.000 1.398 431 I CB 0.416 38.388 38.000 -0.047 0.000 1.403 431 I HN -0.241 nan 8.210 nan 0.000 0.530 432 P HA -0.293 nan 4.420 nan 0.000 0.216 432 P C 1.758 179.018 177.300 -0.067 0.000 1.151 432 P CA 1.616 64.686 63.100 -0.050 0.000 0.953 432 P CB 0.148 31.830 31.700 -0.031 0.000 0.789 433 I N -1.130 119.395 120.570 -0.074 0.000 2.502 433 I HA -0.226 3.938 4.170 -0.010 0.000 0.258 433 I C 1.293 177.338 176.117 -0.120 0.000 1.172 433 I CA 1.626 62.868 61.300 -0.096 0.000 1.430 433 I CB -0.339 37.593 38.000 -0.112 0.000 1.086 433 I HN -0.038 nan 8.210 nan 0.000 0.440 434 N N 0.121 118.758 118.700 -0.106 0.000 2.325 434 N HA 0.012 4.746 4.740 -0.010 0.000 0.182 434 N C 0.712 176.139 175.510 -0.138 0.000 1.088 434 N CA 0.033 53.019 53.050 -0.106 0.000 0.879 434 N CB -0.164 38.316 38.487 -0.013 0.000 0.983 434 N HN 0.307 nan 8.380 nan 0.000 0.471 435 R N 2.364 122.780 120.500 -0.141 0.000 2.484 435 R HA 0.114 4.448 4.340 -0.010 0.000 0.293 435 R C -2.203 174.014 176.300 -0.138 0.000 1.023 435 R CA -0.988 55.007 56.100 -0.174 0.000 1.037 435 R CB 0.237 30.480 30.300 -0.094 0.000 0.951 435 R HN -0.070 nan 8.270 nan 0.000 0.418 436 P HA -0.026 nan 4.420 nan 0.000 0.268 436 P C 0.125 177.441 177.300 0.027 0.000 1.208 436 P CA 0.145 63.193 63.100 -0.087 0.000 0.777 436 P CB 0.780 32.424 31.700 -0.093 0.000 0.875 437 T N -2.736 111.832 114.554 0.024 0.000 3.065 437 T HA 0.062 4.405 4.350 -0.010 0.000 0.252 437 T C 0.896 175.630 174.700 0.057 0.000 1.099 437 T CA -0.052 62.071 62.100 0.037 0.000 1.063 437 T CB -0.896 67.980 68.868 0.013 0.000 0.948 437 T HN 0.576 nan 8.240 nan 0.000 0.506 438 C N 1.845 121.189 119.300 0.072 0.000 2.403 438 C HA 0.715 5.169 4.460 -0.010 0.000 0.361 438 C C -2.174 172.897 174.990 0.135 0.000 1.274 438 C CA -2.596 56.473 59.018 0.084 0.000 2.433 438 C CB 0.228 28.011 27.740 0.073 0.000 2.323 438 C HN 0.228 nan 8.230 nan 0.000 0.614 439 P HA 0.249 nan 4.420 nan 0.000 0.268 439 P C -1.289 176.110 177.300 0.166 0.000 1.205 439 P CA 0.668 63.834 63.100 0.109 0.000 0.771 439 P CB 0.033 31.843 31.700 0.182 0.000 0.858 440 Y N -0.413 119.819 120.300 -0.112 0.000 2.470 440 Y HA 0.743 5.286 4.550 -0.012 0.000 0.341 440 Y C -1.067 174.580 175.900 -0.422 0.000 1.021 440 Y CA -1.229 56.792 58.100 -0.133 0.000 1.025 440 Y CB 1.488 39.872 38.460 -0.126 0.000 1.266 440 Y HN 0.403 nan 8.280 nan 0.000 0.448 441 H N 1.892 120.969 119.070 0.011 0.000 3.129 441 H HA 0.473 5.022 4.556 -0.011 0.000 0.342 441 H C -1.302 173.956 175.328 -0.117 0.000 1.092 441 H CA -1.037 54.949 56.048 -0.104 0.000 1.310 441 H CB 1.540 31.215 29.762 -0.145 0.000 1.932 441 H HN 0.889 nan 8.280 nan 0.000 0.507 442 N N 0.300 118.945 118.700 -0.092 0.000 3.506 442 N HA 0.332 5.066 4.740 -0.010 0.000 0.331 442 N C -1.061 174.189 175.510 -0.434 0.000 1.631 442 N CA -0.955 51.971 53.050 -0.207 0.000 0.786 442 N CB 1.029 39.509 38.487 -0.013 0.000 2.023 442 N HN 0.252 nan 8.380 nan 0.000 0.621 443 F N -0.255 119.726 119.950 0.051 0.000 2.750 443 F HA 0.396 4.922 4.527 -0.002 0.000 0.297 443 F C 0.327 176.160 175.800 0.055 0.000 1.138 443 F CA -0.425 57.605 58.000 0.050 0.000 1.346 443 F CB -0.092 38.933 39.000 0.043 0.000 0.965 443 F HN 0.170 nan 8.300 nan 0.000 0.514 444 Q N 0.943 120.828 119.800 0.142 0.000 2.312 444 Q HA 0.561 4.895 4.340 -0.010 0.000 0.236 444 Q C 0.105 176.167 176.000 0.103 0.000 0.965 444 Q CA -0.388 55.481 55.803 0.111 0.000 0.894 444 Q CB 1.151 29.923 28.738 0.057 0.000 1.225 444 Q HN 0.127 nan 8.270 nan 0.000 0.478 445 R N 1.256 121.812 120.500 0.094 0.000 2.739 445 R HA 0.328 4.662 4.340 -0.010 0.000 0.271 445 R C -0.973 175.369 176.300 0.069 0.000 1.010 445 R CA -0.604 55.546 56.100 0.083 0.000 0.897 445 R CB 1.453 31.809 30.300 0.093 0.000 1.236 445 R HN 0.755 nan 8.270 nan 0.000 0.466 446 D N -0.129 120.307 120.400 0.060 0.000 3.496 446 D HA -0.136 4.498 4.640 -0.010 0.000 0.238 446 D C 0.257 176.592 176.300 0.058 0.000 1.707 446 D CA 1.909 55.939 54.000 0.051 0.000 1.150 446 D CB -1.034 39.794 40.800 0.048 0.000 0.759 446 D HN 0.931 nan 8.370 nan 0.000 0.936 447 G N -1.303 107.531 108.800 0.056 0.000 2.692 447 G HA2 0.232 4.186 3.960 -0.010 0.000 0.686 447 G HA3 0.232 4.186 3.960 -0.010 0.000 0.686 447 G C -0.225 174.717 174.900 0.071 0.000 1.243 447 G CA -0.002 45.138 45.100 0.067 0.000 0.782 447 G HN 0.845 nan 8.290 nan 0.000 0.625 448 M N 1.202 120.853 119.600 0.085 0.000 2.245 448 M HA 0.398 4.872 4.480 -0.010 0.000 0.335 448 M C 1.194 177.590 176.300 0.160 0.000 1.155 448 M CA 1.447 56.812 55.300 0.108 0.000 1.055 448 M CB -0.492 32.179 32.600 0.119 0.000 1.670 448 M HN 1.409 nan 8.290 nan 0.000 0.447 449 H N 0.381 119.467 119.070 0.026 0.000 2.741 449 H HA -0.183 4.367 4.556 -0.011 0.000 0.305 449 H C -0.613 174.716 175.328 0.001 0.000 1.169 449 H CA 1.004 57.062 56.048 0.016 0.000 1.144 449 H CB -0.896 28.879 29.762 0.022 0.000 1.397 449 H HN 0.597 nan 8.280 nan 0.000 0.409 450 R N 0.934 121.457 120.500 0.038 0.000 2.449 450 R HA 0.074 4.408 4.340 -0.010 0.000 0.296 450 R C 1.018 177.310 176.300 -0.014 0.000 1.047 450 R CA 0.185 56.297 56.100 0.019 0.000 1.018 450 R CB 0.293 30.604 30.300 0.018 0.000 0.962 450 R HN 0.333 nan 8.270 nan 0.000 0.428 451 M N 2.667 122.260 119.600 -0.011 0.000 2.557 451 M HA 0.213 4.687 4.480 -0.010 0.000 0.262 451 M C 0.961 177.248 176.300 -0.023 0.000 1.168 451 M CA 0.865 56.155 55.300 -0.017 0.000 1.194 451 M CB -0.685 31.909 32.600 -0.010 0.000 1.311 451 M HN 0.738 nan 8.290 nan 0.000 0.489 452 G N 3.143 111.929 108.800 -0.024 0.000 2.195 452 G HA2 0.223 4.177 3.960 -0.010 0.000 0.264 452 G HA3 0.223 4.177 3.960 -0.010 0.000 0.264 452 G C -0.104 174.787 174.900 -0.016 0.000 1.148 452 G CA -0.185 44.901 45.100 -0.024 0.000 1.023 452 G HN 0.326 nan 8.290 nan 0.000 0.429 453 I N 2.913 123.471 120.570 -0.021 0.000 2.291 453 I HA 0.081 4.244 4.170 -0.010 0.000 0.292 453 I C -0.398 175.712 176.117 -0.011 0.000 1.064 453 I CA -0.511 60.782 61.300 -0.012 0.000 1.269 453 I CB 0.919 38.910 38.000 -0.014 0.000 1.418 453 I HN 0.362 nan 8.210 nan 0.000 0.485 454 D N 3.786 124.186 120.400 0.001 0.000 2.312 454 D HA 0.107 4.741 4.640 -0.010 0.000 0.252 454 D C 1.339 177.647 176.300 0.014 0.000 1.150 454 D CA 0.050 54.054 54.000 0.006 0.000 0.870 454 D CB 1.356 42.168 40.800 0.021 0.000 1.153 454 D HN 0.583 nan 8.370 nan 0.000 0.457 455 T N -0.643 113.916 114.554 0.008 0.000 3.065 455 T HA -0.034 4.310 4.350 -0.010 0.000 0.252 455 T C 0.915 175.630 174.700 0.026 0.000 1.099 455 T CA -0.485 61.623 62.100 0.013 0.000 1.063 455 T CB -0.057 68.811 68.868 0.001 0.000 0.948 455 T HN 0.185 nan 8.240 nan 0.000 0.506 456 N N 3.632 122.350 118.700 0.030 0.000 2.411 456 N HA 0.059 4.792 4.740 -0.010 0.000 0.265 456 N C -1.573 173.982 175.510 0.075 0.000 1.266 456 N CA -1.699 51.379 53.050 0.047 0.000 0.889 456 N CB 1.234 39.745 38.487 0.040 0.000 1.069 456 N HN 0.062 nan 8.380 nan 0.000 0.476 457 P HA -0.059 nan 4.420 nan 0.000 0.222 457 P C -0.560 176.810 177.300 0.118 0.000 1.142 457 P CA 1.032 64.183 63.100 0.084 0.000 0.788 457 P CB 0.162 31.905 31.700 0.072 0.000 0.767 458 A N 0.442 123.331 122.820 0.114 0.000 2.365 458 A HA 0.470 4.783 4.320 -0.010 0.000 0.318 458 A C 0.362 178.089 177.584 0.238 0.000 1.091 458 A CA -0.739 51.342 52.037 0.074 0.000 0.763 458 A CB 0.450 19.287 19.000 -0.271 0.000 1.248 458 A HN 0.198 nan 8.150 nan 0.000 0.442 459 N N 0.068 118.961 118.700 0.321 0.000 2.275 459 N HA 0.362 5.096 4.740 -0.010 0.000 0.236 459 N C -0.466 175.246 175.510 0.336 0.000 1.154 459 N CA -0.345 52.953 53.050 0.414 0.000 0.866 459 N CB 0.169 38.831 38.487 0.291 0.000 1.093 459 N HN 0.713 nan 8.380 nan 0.000 0.515 460 Y N -0.950 119.238 120.300 -0.187 0.000 2.715 460 Y HA 0.762 5.311 4.550 -0.001 0.000 0.331 460 Y C -1.380 173.802 175.900 -1.197 0.000 1.197 460 Y CA -1.427 56.352 58.100 -0.534 0.000 1.079 460 Y CB 1.101 39.420 38.460 -0.235 0.000 1.298 460 Y HN 0.046 nan 8.280 nan 0.000 0.477 461 E N -0.149 119.603 120.200 -0.748 0.000 2.537 461 E HA 0.488 4.832 4.350 -0.010 0.000 0.301 461 E C -3.436 173.027 176.600 -0.228 0.000 0.990 461 E CA -1.481 54.515 56.400 -0.673 0.000 0.828 461 E CB 1.043 30.144 29.700 -0.998 0.000 1.243 461 E HN 0.538 nan 8.360 nan 0.000 0.414 462 P HA 0.463 nan 4.420 nan 0.000 0.278 462 P C -1.213 176.003 177.300 -0.139 0.000 1.238 462 P CA -0.462 62.553 63.100 -0.141 0.000 0.794 462 P CB 0.575 32.236 31.700 -0.065 0.000 0.955 463 N N -1.813 116.746 118.700 -0.236 0.000 2.277 463 N HA 0.400 5.134 4.740 -0.010 0.000 0.286 463 N C 0.083 175.532 175.510 -0.101 0.000 1.140 463 N CA -0.677 52.221 53.050 -0.253 0.000 0.799 463 N CB 1.445 39.465 38.487 -0.779 0.000 1.596 463 N HN 0.163 nan 8.380 nan 0.000 0.473 464 S N 1.114 116.809 115.700 -0.008 0.000 2.506 464 S HA 0.007 4.471 4.470 -0.010 0.000 0.219 464 S C 1.613 176.234 174.600 0.036 0.000 1.031 464 S CA 0.067 58.277 58.200 0.017 0.000 0.911 464 S CB -0.801 62.419 63.200 0.034 0.000 0.812 464 S HN 0.700 nan 8.310 nan 0.000 0.497 465 I N -0.191 120.405 120.570 0.043 0.000 2.567 465 I HA 0.128 4.292 4.170 -0.010 0.000 0.257 465 I C 1.234 177.385 176.117 0.057 0.000 1.184 465 I CA 1.515 62.850 61.300 0.059 0.000 1.451 465 I CB -0.503 37.551 38.000 0.090 0.000 1.089 465 I HN 0.244 nan 8.210 nan 0.000 0.441 466 N N 0.899 119.632 118.700 0.054 0.000 2.416 466 N HA 0.096 4.830 4.740 -0.010 0.000 0.267 466 N C -0.551 175.081 175.510 0.202 0.000 1.294 466 N CA -0.196 52.923 53.050 0.115 0.000 0.891 466 N CB 0.004 38.567 38.487 0.126 0.000 1.238 466 N HN 0.159 nan 8.380 nan 0.000 0.508 467 D N 0.309 120.797 120.400 0.148 0.000 2.751 467 D HA -0.253 4.381 4.640 -0.010 0.000 0.233 467 D C -0.212 176.125 176.300 0.061 0.000 1.149 467 D CA 0.969 55.075 54.000 0.177 0.000 0.682 467 D CB -1.366 39.667 40.800 0.389 0.000 1.068 467 D HN 0.554 nan 8.370 nan 0.000 0.429 468 N N -1.619 117.072 118.700 -0.016 0.000 2.693 468 N HA -0.243 4.491 4.740 -0.010 0.000 0.249 468 N C -1.012 174.417 175.510 -0.135 0.000 1.119 468 N CA 1.281 54.262 53.050 -0.116 0.000 0.717 468 N CB -0.720 37.646 38.487 -0.202 0.000 1.071 468 N HN 0.541 nan 8.380 nan 0.000 0.555 469 W N -0.057 121.291 121.300 0.080 0.000 2.449 469 W HA 0.465 5.120 4.660 -0.009 0.000 0.331 469 W C -1.847 174.702 176.519 0.049 0.000 1.119 469 W CA -1.764 55.609 57.345 0.047 0.000 1.240 469 W CB 0.700 30.140 29.460 -0.033 0.000 1.251 469 W HN -0.006 nan 8.180 nan 0.000 0.576 470 P HA 0.224 nan 4.420 nan 0.000 0.277 470 P C -0.443 176.889 177.300 0.054 0.000 1.240 470 P CA -0.474 62.721 63.100 0.158 0.000 0.798 470 P CB 0.736 32.421 31.700 -0.024 0.000 0.979 471 R N 1.504 121.924 120.500 -0.134 0.000 2.540 471 R HA 0.278 4.612 4.340 -0.010 0.000 0.287 471 R C 0.643 176.882 176.300 -0.101 0.000 0.980 471 R CA -0.659 55.263 56.100 -0.297 0.000 0.966 471 R CB 0.938 30.791 30.300 -0.745 0.000 1.106 471 R HN 0.584 nan 8.270 nan 0.000 0.480 472 E N 0.835 120.998 120.200 -0.062 0.000 2.470 472 E HA 0.062 4.406 4.350 -0.010 0.000 0.258 472 E C -0.430 176.157 176.600 -0.022 0.000 1.295 472 E CA 0.147 56.541 56.400 -0.009 0.000 1.032 472 E CB 0.283 29.981 29.700 -0.004 0.000 0.980 472 E HN 0.316 nan 8.360 nan 0.000 0.500 473 T N 1.391 115.952 114.554 0.012 0.000 3.172 473 T HA 0.302 4.646 4.350 -0.010 0.000 0.320 473 T C -2.598 172.117 174.700 0.024 0.000 1.085 473 T CA -1.179 60.931 62.100 0.018 0.000 1.052 473 T CB 1.694 70.588 68.868 0.042 0.000 1.107 473 T HN 0.294 nan 8.240 nan 0.000 0.458 474 P HA 0.355 nan 4.420 nan 0.000 0.274 474 P C -2.585 174.722 177.300 0.012 0.000 1.231 474 P CA -1.437 61.669 63.100 0.011 0.000 0.790 474 P CB -0.246 31.456 31.700 0.003 0.000 0.951 475 P HA 0.245 nan 4.420 nan 0.000 0.268 475 P C -0.072 177.223 177.300 -0.008 0.000 1.205 475 P CA 0.397 63.491 63.100 -0.010 0.000 0.771 475 P CB 0.650 32.331 31.700 -0.032 0.000 0.858 476 G N 2.150 110.945 108.800 -0.009 0.000 2.727 476 G HA2 0.512 4.466 3.960 -0.010 0.000 0.289 476 G HA3 0.512 4.466 3.960 -0.010 0.000 0.289 476 G C -2.172 172.724 174.900 -0.007 0.000 1.418 476 G CA -0.851 44.247 45.100 -0.003 0.000 0.818 476 G HN 0.165 nan 8.290 nan 0.000 0.486 477 P HA 0.142 nan 4.420 nan 0.000 0.222 477 P C 0.181 177.483 177.300 0.003 0.000 1.153 477 P CA 0.991 64.091 63.100 -0.001 0.000 0.798 477 P CB 0.387 32.089 31.700 0.002 0.000 0.796 478 K N -1.463 118.942 120.400 0.008 0.000 2.557 478 K HA 0.399 4.713 4.320 -0.010 0.000 0.261 478 K C -0.559 176.053 176.600 0.020 0.000 0.932 478 K CA -0.736 55.559 56.287 0.014 0.000 0.829 478 K CB 1.112 33.620 32.500 0.014 0.000 1.358 478 K HN -0.448 nan 8.250 nan 0.000 0.430 479 R N -0.092 120.424 120.500 0.027 0.000 3.758 479 R HA -0.137 4.196 4.340 -0.010 0.000 0.299 479 R C -0.245 176.077 176.300 0.037 0.000 1.182 479 R CA 1.055 57.176 56.100 0.035 0.000 0.809 479 R CB -2.407 27.914 30.300 0.033 0.000 1.249 479 R HN 0.810 nan 8.270 nan 0.000 0.497 480 G N -0.989 107.829 108.800 0.030 0.000 2.507 480 G HA2 0.538 4.492 3.960 -0.010 0.000 0.271 480 G HA3 0.538 4.492 3.960 -0.010 0.000 0.271 480 G C 0.615 175.544 174.900 0.047 0.000 1.189 480 G CA -0.010 45.106 45.100 0.027 0.000 0.859 480 G HN 0.330 nan 8.290 nan 0.000 0.542 481 G N -0.922 107.909 108.800 0.052 0.000 2.651 481 G HA2 0.404 4.357 3.960 -0.010 0.000 0.260 481 G HA3 0.404 4.357 3.960 -0.010 0.000 0.260 481 G C -0.793 174.168 174.900 0.102 0.000 1.216 481 G CA -0.621 44.532 45.100 0.089 0.000 0.913 481 G HN 0.497 nan 8.290 nan 0.000 0.535 482 F N 0.377 120.341 119.950 0.023 0.000 2.410 482 F HA 0.495 5.016 4.527 -0.010 0.000 0.349 482 F C 0.321 176.137 175.800 0.027 0.000 1.117 482 F CA -0.759 57.253 58.000 0.021 0.000 1.104 482 F CB 1.252 40.266 39.000 0.023 0.000 1.122 482 F HN 0.565 nan 8.300 nan 0.000 0.483 483 E N 4.208 124.198 120.200 -0.349 0.000 2.275 483 E HA 0.401 4.745 4.350 -0.010 0.000 0.270 483 E C -1.512 174.925 176.600 -0.272 0.000 0.882 483 E CA -0.866 55.460 56.400 -0.124 0.000 0.758 483 E CB 1.629 31.285 29.700 -0.073 0.000 1.195 483 E HN 0.471 nan 8.360 nan 0.000 0.419 484 S N 2.758 118.473 115.700 0.025 0.000 2.564 484 S HA 0.040 4.504 4.470 -0.010 0.000 0.278 484 S C -0.649 173.977 174.600 0.042 0.000 1.333 484 S CA -0.517 57.731 58.200 0.079 0.000 1.048 484 S CB 0.085 63.428 63.200 0.239 0.000 0.900 484 S HN 0.542 nan 8.310 nan 0.000 0.505 485 Y N 3.437 123.691 120.300 -0.077 0.000 2.721 485 Y HA -0.063 4.480 4.550 -0.010 0.000 0.329 485 Y C 1.300 177.199 175.900 -0.002 0.000 1.211 485 Y CA -0.046 58.023 58.100 -0.051 0.000 1.512 485 Y CB 0.218 38.647 38.460 -0.052 0.000 1.249 485 Y HN 0.582 nan 8.280 nan 0.000 0.549 486 Q N 4.884 124.421 119.800 -0.439 0.000 2.516 486 Q HA -0.043 4.290 4.340 -0.010 0.000 0.245 486 Q C -0.033 175.744 176.000 -0.372 0.000 0.958 486 Q CA 0.073 55.681 55.803 -0.326 0.000 0.959 486 Q CB -0.657 27.939 28.738 -0.236 0.000 1.403 486 Q HN 0.712 nan 8.270 nan 0.000 0.405 487 E N 2.061 122.094 120.200 -0.277 0.000 2.708 487 E HA -0.121 4.223 4.350 -0.010 0.000 0.260 487 E C -0.255 176.331 176.600 -0.023 0.000 0.937 487 E CA 0.018 56.387 56.400 -0.052 0.000 0.953 487 E CB 0.540 30.331 29.700 0.152 0.000 0.915 487 E HN 0.257 nan 8.360 nan 0.000 0.487 488 R N 2.809 123.309 120.500 -0.000 0.000 2.543 488 R HA 0.197 4.531 4.340 -0.010 0.000 0.277 488 R C -1.197 175.128 176.300 0.042 0.000 1.074 488 R CA -0.247 55.861 56.100 0.013 0.000 1.076 488 R CB 0.831 31.143 30.300 0.020 0.000 0.993 488 R HN 0.283 nan 8.270 nan 0.000 0.459 489 V N 4.175 124.109 119.914 0.033 0.000 2.540 489 V HA 0.418 4.532 4.120 -0.010 0.000 0.302 489 V C -0.682 175.430 176.094 0.030 0.000 1.035 489 V CA -0.544 61.780 62.300 0.040 0.000 0.873 489 V CB 1.823 33.669 31.823 0.038 0.000 0.992 489 V HN 0.870 nan 8.190 nan 0.000 0.428 490 E N 2.132 122.351 120.200 0.032 0.000 2.321 490 E HA 0.700 5.044 4.350 -0.010 0.000 0.281 490 E C -0.246 176.365 176.600 0.018 0.000 0.910 490 E CA -0.308 56.105 56.400 0.022 0.000 0.770 490 E CB 2.419 32.132 29.700 0.021 0.000 1.225 490 E HN 1.061 nan 8.360 nan 0.000 0.417 491 G N 2.155 110.961 108.800 0.010 0.000 2.368 491 G HA2 0.027 3.981 3.960 -0.010 0.000 0.302 491 G HA3 0.027 3.981 3.960 -0.010 0.000 0.302 491 G C -1.580 173.321 174.900 0.001 0.000 1.329 491 G CA -1.042 44.061 45.100 0.005 0.000 0.935 491 G HN 0.328 nan 8.290 nan 0.000 0.590 492 N N -0.051 118.647 118.700 -0.004 0.000 2.477 492 N HA 0.487 5.221 4.740 -0.010 0.000 0.284 492 N C -0.261 175.243 175.510 -0.009 0.000 1.182 492 N CA -0.501 52.546 53.050 -0.006 0.000 0.949 492 N CB 1.210 39.693 38.487 -0.008 0.000 1.204 492 N HN 0.534 nan 8.380 nan 0.000 0.526 493 K N 0.776 121.170 120.400 -0.010 0.000 2.363 493 K HA 0.293 4.607 4.320 -0.010 0.000 0.289 493 K C -0.656 175.933 176.600 -0.018 0.000 1.063 493 K CA -0.215 56.065 56.287 -0.013 0.000 0.967 493 K CB 0.008 32.501 32.500 -0.012 0.000 0.987 493 K HN 0.408 nan 8.250 nan 0.000 0.473 494 V N 0.392 120.292 119.914 -0.023 0.000 3.048 494 V HA 0.469 4.583 4.120 -0.010 0.000 0.303 494 V C -0.968 175.104 176.094 -0.036 0.000 1.214 494 V CA -1.299 60.985 62.300 -0.027 0.000 0.984 494 V CB 1.989 33.796 31.823 -0.027 0.000 1.054 494 V HN 0.637 nan 8.190 nan 0.000 0.430 495 R N 2.571 123.050 120.500 -0.036 0.000 2.280 495 R HA 0.692 5.026 4.340 -0.010 0.000 0.326 495 R C -0.504 175.770 176.300 -0.044 0.000 1.080 495 R CA -0.173 55.901 56.100 -0.042 0.000 1.002 495 R CB 0.911 31.189 30.300 -0.037 0.000 1.136 495 R HN 0.942 nan 8.270 nan 0.000 0.509 496 E N 2.197 122.362 120.200 -0.058 0.000 2.381 496 E HA 0.187 4.531 4.350 -0.010 0.000 0.286 496 E C -1.432 175.106 176.600 -0.102 0.000 0.960 496 E CA -0.956 55.407 56.400 -0.062 0.000 0.793 496 E CB 1.503 31.174 29.700 -0.050 0.000 1.225 496 E HN 0.152 nan 8.360 nan 0.000 0.420 497 R N 1.857 122.297 120.500 -0.101 0.000 2.298 497 R HA 0.224 4.558 4.340 -0.010 0.000 0.310 497 R C -0.581 175.607 176.300 -0.186 0.000 1.068 497 R CA 0.034 56.032 56.100 -0.170 0.000 0.957 497 R CB 1.155 31.407 30.300 -0.080 0.000 1.003 497 R HN 0.401 nan 8.270 nan 0.000 0.454 498 S N 6.183 121.672 115.700 -0.353 0.000 2.596 498 S HA 0.039 4.503 4.470 -0.010 0.000 0.298 498 S C -1.309 173.273 174.600 -0.031 0.000 1.255 498 S CA -1.087 56.986 58.200 -0.212 0.000 1.083 498 S CB 0.520 63.547 63.200 -0.288 0.000 0.837 498 S HN 0.572 nan 8.310 nan 0.000 0.499 499 P HA -0.107 nan 4.420 nan 0.000 0.221 499 P C 1.375 178.746 177.300 0.118 0.000 1.145 499 P CA 1.159 64.293 63.100 0.057 0.000 0.795 499 P CB -0.327 31.393 31.700 0.032 0.000 0.775 500 S N -2.055 113.759 115.700 0.190 0.000 2.547 500 S HA -0.064 4.399 4.470 -0.010 0.000 0.235 500 S C 1.343 176.123 174.600 0.300 0.000 0.980 500 S CA 0.452 58.794 58.200 0.236 0.000 0.941 500 S CB -1.213 62.152 63.200 0.274 0.000 0.763 500 S HN -0.061 nan 8.310 nan 0.000 0.532 501 F N 1.518 121.480 119.950 0.019 0.000 2.749 501 F HA 0.439 4.960 4.527 -0.010 0.000 0.300 501 F C 2.090 177.870 175.800 -0.034 0.000 1.103 501 F CA -0.635 57.378 58.000 0.021 0.000 1.342 501 F CB -0.259 38.773 39.000 0.053 0.000 1.098 501 F HN 0.372 nan 8.300 nan 0.000 0.586 502 G N -0.492 108.341 108.800 0.056 0.000 3.327 502 G HA2 -0.024 3.929 3.960 -0.010 0.000 0.240 502 G HA3 -0.024 3.929 3.960 -0.010 0.000 0.240 502 G C 0.273 174.769 174.900 -0.673 0.000 1.222 502 G CA 0.081 45.041 45.100 -0.233 0.000 0.871 502 G HN 0.007 nan 8.290 nan 0.000 0.525 503 E N 0.538 120.435 120.200 -0.504 0.000 2.102 503 E HA 0.281 4.625 4.350 -0.010 0.000 0.263 503 E C -0.408 175.938 176.600 -0.424 0.000 0.894 503 E CA -0.793 55.338 56.400 -0.447 0.000 0.746 503 E CB 0.919 30.539 29.700 -0.134 0.000 1.129 503 E HN 0.345 nan 8.360 nan 0.000 0.416 504 Y N 2.859 123.028 120.300 -0.219 0.000 2.449 504 Y HA 0.112 4.655 4.550 -0.010 0.000 0.254 504 Y C 0.859 176.481 175.900 -0.463 0.000 1.140 504 Y CA -0.014 57.820 58.100 -0.443 0.000 1.272 504 Y CB 0.125 38.187 38.460 -0.664 0.000 1.114 504 Y HN 0.474 nan 8.280 nan 0.000 0.525 505 Y N -1.432 118.951 120.300 0.138 0.000 2.535 505 Y HA 0.046 4.590 4.550 -0.010 0.000 0.264 505 Y C 2.449 178.433 175.900 0.140 0.000 1.087 505 Y CA 0.401 58.581 58.100 0.135 0.000 1.285 505 Y CB -0.293 38.239 38.460 0.119 0.000 1.200 505 Y HN 0.075 nan 8.280 nan 0.000 0.514 506 S N -0.827 115.043 115.700 0.285 0.000 2.453 506 S HA -0.162 4.302 4.470 -0.010 0.000 0.231 506 S C 1.402 176.166 174.600 0.275 0.000 1.005 506 S CA 1.266 59.620 58.200 0.257 0.000 0.949 506 S CB -0.434 62.908 63.200 0.236 0.000 0.774 506 S HN 0.415 nan 8.310 nan 0.000 0.510 507 H N 2.666 121.780 119.070 0.073 0.000 2.363 507 H HA 0.209 4.759 4.556 -0.010 0.000 0.301 507 H C -0.639 174.762 175.328 0.121 0.000 1.074 507 H CA 1.233 57.307 56.048 0.044 0.000 1.354 507 H CB -1.606 28.113 29.762 -0.070 0.000 1.397 507 H HN 0.386 nan 8.280 nan 0.000 0.516 508 P HA -0.176 nan 4.420 nan 0.000 0.215 508 P C 1.512 179.011 177.300 0.331 0.000 1.157 508 P CA 1.690 64.946 63.100 0.260 0.000 0.874 508 P CB 0.116 31.950 31.700 0.222 0.000 0.790 509 R N -0.330 120.328 120.500 0.264 0.000 2.070 509 R HA -0.150 4.184 4.340 -0.010 0.000 0.233 509 R C 2.242 178.702 176.300 0.267 0.000 1.137 509 R CA 1.446 57.695 56.100 0.249 0.000 0.945 509 R CB -1.191 29.222 30.300 0.188 0.000 0.845 509 R HN 0.069 nan 8.270 nan 0.000 0.430 510 L N 0.382 121.717 121.223 0.187 0.000 2.079 510 L HA -0.159 4.174 4.340 -0.010 0.000 0.210 510 L C 1.931 178.899 176.870 0.163 0.000 1.081 510 L CA 1.797 56.709 54.840 0.119 0.000 0.752 510 L CB -0.699 41.361 42.059 0.001 0.000 0.896 510 L HN 0.267 nan 8.230 nan 0.000 0.433 511 F N -0.643 119.361 119.950 0.091 0.000 2.084 511 F HA -0.220 4.301 4.527 -0.010 0.000 0.296 511 F C 2.323 178.225 175.800 0.170 0.000 1.111 511 F CA 2.011 60.074 58.000 0.103 0.000 1.224 511 F CB -0.633 38.438 39.000 0.118 0.000 0.991 511 F HN 0.389 nan 8.300 nan 0.000 0.471 512 W N 1.612 122.934 121.300 0.036 0.000 2.358 512 W HA -0.214 4.440 4.660 -0.010 0.000 0.303 512 W C 1.695 178.143 176.519 -0.119 0.000 1.208 512 W CA 1.437 58.741 57.345 -0.069 0.000 1.274 512 W CB -0.812 28.703 29.460 0.091 0.000 1.138 512 W HN 0.078 nan 8.180 nan 0.000 0.515 513 L N 1.917 123.206 121.223 0.109 0.000 2.447 513 L HA -0.192 4.142 4.340 -0.010 0.000 0.225 513 L C 2.014 178.782 176.870 -0.170 0.000 1.148 513 L CA 1.743 56.565 54.840 -0.029 0.000 0.808 513 L CB -0.667 41.451 42.059 0.098 0.000 0.928 513 L HN 0.082 nan 8.230 nan 0.000 0.448 514 S N -2.710 112.855 115.700 -0.225 0.000 2.664 514 S HA 0.205 4.669 4.470 -0.010 0.000 0.245 514 S C 0.376 174.781 174.600 -0.325 0.000 1.019 514 S CA -0.724 57.341 58.200 -0.224 0.000 0.996 514 S CB 0.334 63.443 63.200 -0.152 0.000 0.878 514 S HN 0.130 nan 8.310 nan 0.000 0.493 515 Q N 2.944 122.481 119.800 -0.439 0.000 2.256 515 Q HA 0.351 4.685 4.340 -0.010 0.000 0.257 515 Q C 0.043 175.788 176.000 -0.426 0.000 0.936 515 Q CA -0.153 55.372 55.803 -0.463 0.000 0.903 515 Q CB 1.586 29.991 28.738 -0.555 0.000 1.263 515 Q HN 0.554 nan 8.270 nan 0.000 0.440 516 T N -0.654 113.662 114.554 -0.396 0.000 2.940 516 T HA 0.102 4.446 4.350 -0.010 0.000 0.309 516 T C -1.693 172.766 174.700 -0.402 0.000 1.056 516 T CA -1.109 60.748 62.100 -0.404 0.000 1.137 516 T CB 0.499 69.058 68.868 -0.515 0.000 0.976 516 T HN 0.243 nan 8.240 nan 0.000 0.547 517 P HA -0.134 nan 4.420 nan 0.000 0.218 517 P C 1.155 178.371 177.300 -0.141 0.000 1.150 517 P CA 1.314 64.288 63.100 -0.211 0.000 0.841 517 P CB -0.206 31.425 31.700 -0.115 0.000 0.784 518 F N -0.514 119.325 119.950 -0.184 0.000 2.335 518 F HA 0.093 4.613 4.527 -0.010 0.000 0.296 518 F C 1.870 177.478 175.800 -0.320 0.000 1.091 518 F CA 0.517 58.368 58.000 -0.248 0.000 1.399 518 F CB -0.795 38.081 39.000 -0.207 0.000 1.067 518 F HN -0.155 nan 8.300 nan 0.000 0.520 519 E N 0.732 120.756 120.200 -0.294 0.000 2.110 519 E HA -0.216 4.128 4.350 -0.010 0.000 0.193 519 E C 2.225 178.783 176.600 -0.069 0.000 0.988 519 E CA 1.615 57.957 56.400 -0.096 0.000 0.804 519 E CB -0.164 29.401 29.700 -0.226 0.000 0.745 519 E HN 0.630 nan 8.360 nan 0.000 0.458 520 Q N 0.030 119.685 119.800 -0.241 0.000 2.119 520 Q HA -0.172 4.162 4.340 -0.010 0.000 0.201 520 Q C 2.240 178.245 176.000 0.009 0.000 0.972 520 Q CA 0.896 56.519 55.803 -0.300 0.000 0.847 520 Q CB -0.123 28.196 28.738 -0.699 0.000 0.903 520 Q HN -0.015 nan 8.270 nan 0.000 0.433 521 R N 0.631 121.122 120.500 -0.017 0.000 2.105 521 R HA -0.139 4.195 4.340 -0.010 0.000 0.239 521 R C 1.610 177.993 176.300 0.138 0.000 1.135 521 R CA 1.790 57.920 56.100 0.049 0.000 0.967 521 R CB -0.573 29.703 30.300 -0.040 0.000 0.861 521 R HN 0.486 nan 8.270 nan 0.000 0.442 522 H N -0.951 118.215 119.070 0.160 0.000 2.353 522 H HA -0.040 4.510 4.556 -0.010 0.000 0.300 522 H C 1.992 177.431 175.328 0.184 0.000 1.090 522 H CA 1.575 57.715 56.048 0.153 0.000 1.327 522 H CB -0.030 29.820 29.762 0.148 0.000 1.383 522 H HN 0.141 nan 8.280 nan 0.000 0.508 523 I N 0.041 120.836 120.570 0.374 0.000 2.286 523 I HA -0.249 3.915 4.170 -0.010 0.000 0.248 523 I C 2.148 178.570 176.117 0.508 0.000 1.115 523 I CA 0.722 62.276 61.300 0.423 0.000 1.392 523 I CB -0.117 38.216 38.000 0.556 0.000 1.065 523 I HN 0.115 nan 8.210 nan 0.000 0.418 524 V N 0.677 120.868 119.914 0.461 0.000 2.407 524 V HA -0.282 3.832 4.120 -0.010 0.000 0.248 524 V C 2.021 178.309 176.094 0.323 0.000 1.055 524 V CA 1.895 64.429 62.300 0.391 0.000 1.049 524 V CB -0.629 31.376 31.823 0.303 0.000 0.662 524 V HN 0.403 nan 8.190 nan 0.000 0.455 525 D N 0.493 121.059 120.400 0.277 0.000 2.117 525 D HA -0.079 4.555 4.640 -0.010 0.000 0.198 525 D C 2.207 178.649 176.300 0.236 0.000 0.982 525 D CA 1.527 55.665 54.000 0.230 0.000 0.828 525 D CB -0.607 40.312 40.800 0.197 0.000 0.967 525 D HN 0.442 nan 8.370 nan 0.000 0.464 526 G N 0.385 109.310 108.800 0.209 0.000 2.480 526 G HA2 -0.287 3.667 3.960 -0.010 0.000 0.216 526 G HA3 -0.287 3.667 3.960 -0.010 0.000 0.216 526 G C 1.483 176.463 174.900 0.135 0.000 1.200 526 G CA 0.407 45.584 45.100 0.127 0.000 0.782 526 G HN 0.174 nan 8.290 nan 0.000 0.554 527 F N 1.763 121.809 119.950 0.161 0.000 2.161 527 F HA -0.098 4.423 4.527 -0.010 0.000 0.300 527 F C 3.133 178.997 175.800 0.107 0.000 1.089 527 F CA 1.689 59.759 58.000 0.117 0.000 1.282 527 F CB -0.189 38.870 39.000 0.099 0.000 1.010 527 F HN 0.105 nan 8.300 nan 0.000 0.485 528 S N -0.753 115.136 115.700 0.314 0.000 2.414 528 S HA -0.118 4.346 4.470 -0.010 0.000 0.227 528 S C 1.816 176.540 174.600 0.206 0.000 1.022 528 S CA 0.643 58.977 58.200 0.224 0.000 0.958 528 S CB -0.613 62.709 63.200 0.203 0.000 0.797 528 S HN 0.431 nan 8.310 nan 0.000 0.493 529 F N 2.564 122.563 119.950 0.082 0.000 2.187 529 F HA -0.003 4.518 4.527 -0.010 0.000 0.295 529 F C 2.321 178.143 175.800 0.036 0.000 1.091 529 F CA 1.133 59.163 58.000 0.049 0.000 1.308 529 F CB -0.061 38.962 39.000 0.038 0.000 1.030 529 F HN 0.079 nan 8.300 nan 0.000 0.487 530 E N 0.796 120.990 120.200 -0.009 0.000 2.028 530 E HA -0.201 4.143 4.350 -0.010 0.000 0.191 530 E C 2.365 178.899 176.600 -0.110 0.000 0.988 530 E CA 1.498 57.825 56.400 -0.121 0.000 0.799 530 E CB -0.602 29.093 29.700 -0.008 0.000 0.755 530 E HN 0.462 nan 8.360 nan 0.000 0.447 531 L N 1.656 122.880 121.223 0.002 0.000 2.187 531 L HA -0.168 4.166 4.340 -0.010 0.000 0.213 531 L C 2.726 179.564 176.870 -0.053 0.000 1.100 531 L CA 1.248 56.089 54.840 0.002 0.000 0.765 531 L CB -0.475 41.625 42.059 0.068 0.000 0.904 531 L HN 0.174 nan 8.230 nan 0.000 0.437 532 S N -0.883 114.767 115.700 -0.082 0.000 2.428 532 S HA -0.123 4.340 4.470 -0.010 0.000 0.230 532 S C 1.761 176.273 174.600 -0.146 0.000 1.014 532 S CA 0.517 58.661 58.200 -0.093 0.000 0.957 532 S CB -0.157 62.998 63.200 -0.076 0.000 0.784 532 S HN 0.361 nan 8.310 nan 0.000 0.499 533 K N 1.178 121.440 120.400 -0.230 0.000 2.487 533 K HA 0.240 4.554 4.320 -0.010 0.000 0.192 533 K C -0.211 176.305 176.600 -0.139 0.000 1.027 533 K CA 0.016 56.173 56.287 -0.217 0.000 1.054 533 K CB 0.079 32.388 32.500 -0.317 0.000 0.824 533 K HN 0.281 nan 8.250 nan 0.000 0.510 534 V N 1.894 121.737 119.914 -0.118 0.000 2.470 534 V HA -0.039 4.075 4.120 -0.010 0.000 0.276 534 V C 1.684 177.721 176.094 -0.095 0.000 1.040 534 V CA 0.031 62.271 62.300 -0.101 0.000 1.008 534 V CB 1.430 33.193 31.823 -0.100 0.000 0.990 534 V HN -0.064 nan 8.190 nan 0.000 0.477 535 V N 5.080 124.942 119.914 -0.087 0.000 2.323 535 V HA -0.050 4.064 4.120 -0.010 0.000 0.244 535 V C 1.438 177.483 176.094 -0.082 0.000 1.041 535 V CA 1.289 63.547 62.300 -0.070 0.000 1.025 535 V CB -0.341 31.452 31.823 -0.051 0.000 0.656 535 V HN 0.753 nan 8.190 nan 0.000 0.451 536 R N 0.679 121.101 120.500 -0.130 0.000 2.351 536 R HA 0.114 4.448 4.340 -0.010 0.000 0.318 536 R C -1.611 174.535 176.300 -0.257 0.000 1.055 536 R CA -1.127 54.857 56.100 -0.193 0.000 0.968 536 R CB 0.872 30.985 30.300 -0.312 0.000 0.974 536 R HN 0.265 nan 8.270 nan 0.000 0.439 537 P HA -0.165 nan 4.420 nan 0.000 0.217 537 P C 0.520 177.778 177.300 -0.070 0.000 1.151 537 P CA 1.029 64.091 63.100 -0.063 0.000 0.828 537 P CB 0.002 31.713 31.700 0.018 0.000 0.788 538 Y N -1.198 119.104 120.300 0.003 0.000 2.421 538 Y HA -0.049 4.495 4.550 -0.010 0.000 0.292 538 Y C 1.893 177.798 175.900 0.008 0.000 1.136 538 Y CA 0.556 58.659 58.100 0.005 0.000 1.255 538 Y CB -1.695 36.767 38.460 0.004 0.000 0.991 538 Y HN -0.123 nan 8.280 nan 0.000 0.552 539 I N 0.730 120.890 120.570 -0.684 0.000 2.202 539 I HA -0.253 3.911 4.170 -0.010 0.000 0.242 539 I C 2.566 178.605 176.117 -0.130 0.000 1.091 539 I CA 1.462 62.546 61.300 -0.359 0.000 1.368 539 I CB -0.617 37.145 38.000 -0.397 0.000 1.058 539 I HN 0.229 nan 8.210 nan 0.000 0.410 540 R N 1.244 121.670 120.500 -0.123 0.000 2.112 540 R HA -0.223 4.111 4.340 -0.010 0.000 0.242 540 R C 2.189 178.482 176.300 -0.012 0.000 1.137 540 R CA 2.164 58.236 56.100 -0.047 0.000 0.944 540 R CB -0.474 29.802 30.300 -0.041 0.000 0.857 540 R HN 0.591 nan 8.270 nan 0.000 0.435 541 E N 0.346 120.549 120.200 0.005 0.000 2.268 541 E HA -0.179 4.165 4.350 -0.010 0.000 0.195 541 E C 1.905 178.527 176.600 0.037 0.000 0.995 541 E CA 0.853 57.268 56.400 0.025 0.000 0.836 541 E CB -0.158 29.567 29.700 0.042 0.000 0.763 541 E HN 0.328 nan 8.360 nan 0.000 0.491 542 R N 0.804 121.337 120.500 0.055 0.000 2.093 542 R HA 0.001 4.335 4.340 -0.010 0.000 0.224 542 R C 2.462 178.795 176.300 0.056 0.000 1.101 542 R CA 0.798 56.941 56.100 0.072 0.000 0.979 542 R CB -0.062 30.299 30.300 0.101 0.000 0.877 542 R HN 0.013 nan 8.270 nan 0.000 0.441 543 V N 0.175 120.111 119.914 0.037 0.000 2.261 543 V HA -0.237 3.877 4.120 -0.010 0.000 0.246 543 V C 2.239 178.328 176.094 -0.008 0.000 1.047 543 V CA 1.700 64.021 62.300 0.035 0.000 1.015 543 V CB -0.449 31.404 31.823 0.051 0.000 0.642 543 V HN 0.112 nan 8.190 nan 0.000 0.446 544 V N 0.213 120.110 119.914 -0.029 0.000 2.324 544 V HA -0.335 3.779 4.120 -0.010 0.000 0.250 544 V C 2.414 178.467 176.094 -0.068 0.000 1.060 544 V CA 2.392 64.645 62.300 -0.078 0.000 1.042 544 V CB -0.682 31.109 31.823 -0.053 0.000 0.650 544 V HN 0.651 nan 8.190 nan 0.000 0.450 545 D N -0.869 119.521 120.400 -0.017 0.000 2.104 545 D HA -0.198 4.436 4.640 -0.010 0.000 0.194 545 D C 2.289 178.627 176.300 0.064 0.000 0.994 545 D CA 1.374 55.378 54.000 0.006 0.000 0.830 545 D CB 0.057 40.889 40.800 0.054 0.000 0.959 545 D HN 0.433 nan 8.370 nan 0.000 0.452 546 Q N 0.281 120.154 119.800 0.120 0.000 2.084 546 Q HA -0.107 4.227 4.340 -0.010 0.000 0.202 546 Q C 2.660 178.746 176.000 0.143 0.000 0.978 546 Q CA 0.429 56.368 55.803 0.228 0.000 0.844 546 Q CB -0.373 28.472 28.738 0.180 0.000 0.898 546 Q HN 0.445 nan 8.270 nan 0.000 0.426 547 L N 0.178 121.383 121.223 -0.031 0.000 2.081 547 L HA -0.242 4.092 4.340 -0.010 0.000 0.212 547 L C 2.436 179.196 176.870 -0.183 0.000 1.080 547 L CA 1.282 56.016 54.840 -0.177 0.000 0.754 547 L CB -0.761 41.084 42.059 -0.357 0.000 0.893 547 L HN 0.171 nan 8.230 nan 0.000 0.433 548 A N -0.472 122.239 122.820 -0.181 0.000 1.940 548 A HA -0.250 4.064 4.320 -0.010 0.000 0.219 548 A C 1.822 179.220 177.584 -0.310 0.000 1.176 548 A CA 1.680 53.563 52.037 -0.256 0.000 0.631 548 A CB -0.907 17.921 19.000 -0.287 0.000 0.814 548 A HN 0.512 nan 8.150 nan 0.000 0.446 549 H N -0.544 118.374 119.070 -0.254 0.000 2.560 549 H HA 0.060 4.610 4.556 -0.010 0.000 0.283 549 H C 1.585 176.723 175.328 -0.317 0.000 1.028 549 H CA 1.269 57.046 56.048 -0.452 0.000 1.221 549 H CB -0.176 28.967 29.762 -1.031 0.000 1.363 549 H HN 0.533 nan 8.280 nan 0.000 0.594 550 I N -1.056 119.471 120.570 -0.072 0.000 2.512 550 I HA 0.013 4.177 4.170 -0.010 0.000 0.247 550 I C 0.380 176.417 176.117 -0.134 0.000 1.094 550 I CA 0.547 61.834 61.300 -0.022 0.000 1.427 550 I CB 0.539 38.534 38.000 -0.008 0.000 1.149 550 I HN 0.202 nan 8.210 nan 0.000 0.438 551 D N 0.028 120.274 120.400 -0.257 0.000 2.795 551 D HA 0.106 4.740 4.640 -0.010 0.000 0.206 551 D C 0.221 176.366 176.300 -0.259 0.000 1.278 551 D CA -0.358 53.484 54.000 -0.264 0.000 0.839 551 D CB 1.743 42.253 40.800 -0.483 0.000 1.700 551 D HN -0.047 nan 8.370 nan 0.000 0.549 552 L N 2.219 123.352 121.223 -0.150 0.000 2.042 552 L HA -0.173 4.161 4.340 -0.010 0.000 0.210 552 L C 2.462 179.272 176.870 -0.100 0.000 1.076 552 L CA 2.144 56.909 54.840 -0.124 0.000 0.749 552 L CB -0.404 41.608 42.059 -0.080 0.000 0.893 552 L HN 0.562 nan 8.230 nan 0.000 0.432 553 T N -0.136 114.395 114.554 -0.037 0.000 2.622 553 T HA -0.294 4.050 4.350 -0.010 0.000 0.266 553 T C 1.788 176.474 174.700 -0.024 0.000 1.047 553 T CA 1.755 63.878 62.100 0.039 0.000 1.159 553 T CB -0.640 68.350 68.868 0.204 0.000 0.863 553 T HN 0.230 nan 8.240 nan 0.000 0.422 554 L N 1.747 122.845 121.223 -0.208 0.000 1.997 554 L HA -0.136 4.198 4.340 -0.010 0.000 0.216 554 L C 2.704 179.404 176.870 -0.283 0.000 1.074 554 L CA 2.313 56.895 54.840 -0.430 0.000 0.763 554 L CB -1.125 40.186 42.059 -1.246 0.000 0.890 554 L HN 0.276 nan 8.230 nan 0.000 0.434 555 A N -1.028 121.613 122.820 -0.297 0.000 1.884 555 A HA -0.354 3.960 4.320 -0.010 0.000 0.219 555 A C 2.245 179.752 177.584 -0.128 0.000 1.197 555 A CA 2.402 54.307 52.037 -0.220 0.000 0.637 555 A CB -0.897 17.983 19.000 -0.200 0.000 0.827 555 A HN 0.709 nan 8.150 nan 0.000 0.450 556 Q N -1.059 118.687 119.800 -0.090 0.000 2.079 556 Q HA -0.026 4.308 4.340 -0.010 0.000 0.200 556 Q C 2.470 178.463 176.000 -0.012 0.000 0.974 556 Q CA 1.423 57.200 55.803 -0.042 0.000 0.840 556 Q CB -0.404 28.320 28.738 -0.025 0.000 0.898 556 Q HN 0.698 nan 8.270 nan 0.000 0.430 557 A N 0.092 122.917 122.820 0.009 0.000 1.892 557 A HA -0.200 4.114 4.320 -0.010 0.000 0.218 557 A C 2.300 179.912 177.584 0.047 0.000 1.188 557 A CA 1.760 53.828 52.037 0.051 0.000 0.631 557 A CB -0.943 18.121 19.000 0.107 0.000 0.822 557 A HN 0.241 nan 8.150 nan 0.000 0.447 558 V N -0.199 119.729 119.914 0.024 0.000 2.261 558 V HA -0.243 3.871 4.120 -0.010 0.000 0.246 558 V C 3.087 179.192 176.094 0.018 0.000 1.047 558 V CA 1.977 64.297 62.300 0.033 0.000 1.015 558 V CB -1.387 30.426 31.823 -0.016 0.000 0.642 558 V HN 0.646 nan 8.190 nan 0.000 0.446 559 A N -0.015 122.797 122.820 -0.013 0.000 1.927 559 A HA -0.355 3.958 4.320 -0.010 0.000 0.220 559 A C 2.324 179.912 177.584 0.008 0.000 1.185 559 A CA 2.626 54.658 52.037 -0.009 0.000 0.639 559 A CB -0.598 18.387 19.000 -0.025 0.000 0.820 559 A HN 0.584 nan 8.150 nan 0.000 0.451 560 K N -0.517 119.891 120.400 0.014 0.000 2.009 560 K HA -0.223 4.091 4.320 -0.010 0.000 0.210 560 K C 1.619 178.238 176.600 0.031 0.000 1.049 560 K CA 1.797 58.097 56.287 0.022 0.000 0.929 560 K CB -0.284 32.231 32.500 0.026 0.000 0.714 560 K HN 0.416 nan 8.250 nan 0.000 0.440 561 N N 0.589 119.316 118.700 0.045 0.000 2.348 561 N HA -0.136 4.598 4.740 -0.010 0.000 0.185 561 N C 1.249 176.787 175.510 0.047 0.000 1.019 561 N CA 1.046 54.129 53.050 0.055 0.000 0.880 561 N CB 0.002 38.538 38.487 0.081 0.000 0.965 561 N HN 0.316 nan 8.380 nan 0.000 0.437 562 L N -1.858 119.386 121.223 0.036 0.000 2.766 562 L HA 0.340 4.674 4.340 -0.010 0.000 0.242 562 L C 0.612 177.493 176.870 0.017 0.000 1.136 562 L CA -0.097 54.759 54.840 0.026 0.000 0.933 562 L CB 0.198 42.270 42.059 0.022 0.000 1.241 562 L HN 0.030 nan 8.230 nan 0.000 0.522 563 G N 1.836 110.646 108.800 0.017 0.000 2.643 563 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.280 563 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.280 563 G C -0.508 174.397 174.900 0.010 0.000 1.120 563 G CA -0.067 45.041 45.100 0.013 0.000 1.165 563 G HN 0.228 nan 8.290 nan 0.000 0.540 564 I N 0.000 120.574 120.570 0.006 0.000 2.984 564 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 564 I CA 0.000 61.302 61.300 0.003 0.000 1.566 564 I CB 0.000 38.000 38.000 0.001 0.000 1.214 564 I HN 0.000 nan 8.210 nan 0.000 0.494