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 1hkx_1_N DATA FIRST_RESID 340 DATA SEQUENCE DEDTKVRKQE IIKVTEQLIE AISNGDFESY TKMCDPGMTA FEPEALGNLV DATA SEQUENCE EGLDFHRFYF ENLWSRNSKP VHTTILNPHI HLMGDESACI AYIRITQYLD DATA SEQUENCE AGGIPRTAQS EETRVWHRRD GKWQIVHFHR SGAPSV 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 340 D HA 0.000 nan 4.640 nan 0.000 0.175 340 D C 0.000 176.300 176.300 -0.000 0.000 2.045 340 D CA 0.000 54.000 54.000 0.000 0.000 0.868 340 D CB 0.000 40.801 40.800 0.001 0.000 0.688 341 E N 3.488 123.687 120.200 -0.002 0.000 2.468 341 E HA -0.095 4.256 4.350 0.001 0.000 0.236 341 E C 0.845 177.442 176.600 -0.005 0.000 1.240 341 E CA 0.579 56.977 56.400 -0.004 0.000 0.965 341 E CB -0.227 29.468 29.700 -0.009 0.000 1.087 341 E HN 0.520 nan 8.360 nan 0.000 0.470 342 D N 0.660 121.061 120.400 0.001 0.000 2.305 342 D HA -0.121 4.520 4.640 0.001 0.000 0.206 342 D C 1.364 177.666 176.300 0.003 0.000 0.974 342 D CA 0.904 54.906 54.000 0.003 0.000 0.871 342 D CB -0.130 40.676 40.800 0.010 0.000 0.947 342 D HN 0.318 nan 8.370 nan 0.000 0.516 343 T N -1.249 113.306 114.554 0.003 0.000 2.915 343 T HA -0.151 4.200 4.350 0.001 0.000 0.269 343 T C 1.924 176.612 174.700 -0.019 0.000 1.071 343 T CA 1.246 63.346 62.100 0.000 0.000 1.132 343 T CB -0.146 68.724 68.868 0.003 0.000 0.878 343 T HN -0.005 nan 8.240 nan 0.000 0.479 344 K N 1.659 122.046 120.400 -0.022 0.000 2.025 344 K HA -0.014 4.307 4.320 0.001 0.000 0.207 344 K C 2.338 178.914 176.600 -0.039 0.000 1.049 344 K CA 1.736 58.003 56.287 -0.034 0.000 0.933 344 K CB -0.843 31.640 32.500 -0.028 0.000 0.714 344 K HN 0.465 nan 8.250 nan 0.000 0.438 345 V N -1.669 118.228 119.914 -0.028 0.000 2.719 345 V HA -0.003 4.117 4.120 0.001 0.000 0.252 345 V C 2.043 178.116 176.094 -0.034 0.000 1.065 345 V CA 1.121 63.403 62.300 -0.030 0.000 1.086 345 V CB -0.516 31.298 31.823 -0.015 0.000 0.700 345 V HN 0.157 nan 8.190 nan 0.000 0.467 346 R N 0.671 121.158 120.500 -0.022 0.000 2.075 346 R HA -0.030 4.310 4.340 0.001 0.000 0.232 346 R C 2.492 178.736 176.300 -0.094 0.000 1.126 346 R CA 1.748 57.837 56.100 -0.018 0.000 0.963 346 R CB -0.331 29.982 30.300 0.022 0.000 0.858 346 R HN 0.522 nan 8.270 nan 0.000 0.435 347 K N 0.139 120.483 120.400 -0.093 0.000 2.097 347 K HA -0.185 4.135 4.320 0.001 0.000 0.205 347 K C 2.140 178.646 176.600 -0.156 0.000 1.050 347 K CA 1.148 57.356 56.287 -0.131 0.000 0.938 347 K CB -0.005 32.434 32.500 -0.101 0.000 0.718 347 K HN -0.018 nan 8.250 nan 0.000 0.442 348 Q N 1.717 121.445 119.800 -0.121 0.000 2.167 348 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 348 Q C 1.770 177.676 176.000 -0.156 0.000 0.970 348 Q CA 1.742 57.472 55.803 -0.121 0.000 0.855 348 Q CB -0.011 28.677 28.738 -0.084 0.000 0.911 348 Q HN 0.272 nan 8.270 nan 0.000 0.438 349 E N -0.289 119.814 120.200 -0.161 0.000 2.058 349 E HA -0.179 4.171 4.350 0.001 0.000 0.194 349 E C 1.493 177.858 176.600 -0.391 0.000 0.997 349 E CA 1.580 57.864 56.400 -0.192 0.000 0.801 349 E CB -0.429 29.210 29.700 -0.102 0.000 0.746 349 E HN 0.417 nan 8.360 nan 0.000 0.450 350 I N 0.744 121.007 120.570 -0.511 0.000 2.286 350 I HA -0.181 3.989 4.170 0.001 0.000 0.248 350 I C 2.245 178.062 176.117 -0.499 0.000 1.115 350 I CA 1.016 61.870 61.300 -0.743 0.000 1.392 350 I CB -0.390 37.228 38.000 -0.637 0.000 1.065 350 I HN 0.281 nan 8.210 nan 0.000 0.418 351 I N -0.030 120.356 120.570 -0.306 0.000 2.361 351 I HA -0.316 3.854 4.170 0.001 0.000 0.251 351 I C 2.474 178.463 176.117 -0.214 0.000 1.133 351 I CA 1.182 62.348 61.300 -0.223 0.000 1.413 351 I CB -0.353 37.546 38.000 -0.168 0.000 1.073 351 I HN 0.232 nan 8.210 nan 0.000 0.424 352 K N 1.090 121.358 120.400 -0.219 0.000 2.025 352 K HA -0.148 4.172 4.320 0.001 0.000 0.207 352 K C 2.085 178.580 176.600 -0.175 0.000 1.049 352 K CA 1.742 57.930 56.287 -0.165 0.000 0.933 352 K CB -0.004 32.416 32.500 -0.133 0.000 0.714 352 K HN 0.291 nan 8.250 nan 0.000 0.438 353 V N -1.291 118.440 119.914 -0.304 0.000 2.515 353 V HA -0.159 3.961 4.120 0.001 0.000 0.250 353 V C 1.873 177.902 176.094 -0.109 0.000 1.058 353 V CA 2.134 64.247 62.300 -0.312 0.000 1.064 353 V CB -1.098 30.271 31.823 -0.757 0.000 0.675 353 V HN 0.245 nan 8.190 nan 0.000 0.461 354 T N 0.258 114.751 114.554 -0.103 0.000 2.777 354 T HA -0.145 4.205 4.350 0.001 0.000 0.266 354 T C 1.833 176.550 174.700 0.029 0.000 1.040 354 T CA 2.007 64.198 62.100 0.151 0.000 1.141 354 T CB -0.282 68.618 68.868 0.055 0.000 0.868 354 T HN 0.652 nan 8.240 nan 0.000 0.444 355 E N 0.857 121.018 120.200 -0.065 0.000 2.077 355 E HA -0.145 4.205 4.350 0.001 0.000 0.193 355 E C 2.519 179.119 176.600 0.001 0.000 0.989 355 E CA 0.978 57.341 56.400 -0.062 0.000 0.800 355 E CB -0.057 29.595 29.700 -0.080 0.000 0.746 355 E HN 0.531 nan 8.360 nan 0.000 0.452 356 Q N 0.172 119.982 119.800 0.017 0.000 2.050 356 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 356 Q C 2.326 178.396 176.000 0.116 0.000 0.980 356 Q CA 1.069 56.906 55.803 0.056 0.000 0.840 356 Q CB -0.133 28.632 28.738 0.044 0.000 0.898 356 Q HN 0.213 nan 8.270 nan 0.000 0.424 357 L N 0.727 122.051 121.223 0.169 0.000 2.012 357 L HA -0.201 4.139 4.340 0.001 0.000 0.210 357 L C 2.022 179.007 176.870 0.192 0.000 1.073 357 L CA 1.659 56.639 54.840 0.233 0.000 0.748 357 L CB -0.291 41.946 42.059 0.296 0.000 0.891 357 L HN 0.219 nan 8.230 nan 0.000 0.431 358 I N -0.632 120.009 120.570 0.118 0.000 2.286 358 I HA -0.289 3.881 4.170 0.001 0.000 0.248 358 I C 2.385 178.541 176.117 0.065 0.000 1.115 358 I CA 1.429 62.770 61.300 0.068 0.000 1.392 358 I CB -0.406 37.603 38.000 0.014 0.000 1.065 358 I HN 0.405 nan 8.210 nan 0.000 0.418 359 E N 0.916 121.159 120.200 0.072 0.000 2.072 359 E HA -0.198 4.152 4.350 0.001 0.000 0.191 359 E C 2.386 179.058 176.600 0.119 0.000 0.985 359 E CA 1.250 57.695 56.400 0.075 0.000 0.801 359 E CB -0.165 29.573 29.700 0.065 0.000 0.750 359 E HN 0.510 nan 8.360 nan 0.000 0.452 360 A N 1.353 124.275 122.820 0.169 0.000 1.883 360 A HA -0.198 4.122 4.320 0.001 0.000 0.217 360 A C 2.191 179.958 177.584 0.305 0.000 1.186 360 A CA 1.219 53.405 52.037 0.249 0.000 0.624 360 A CB -0.674 18.503 19.000 0.295 0.000 0.822 360 A HN 0.139 nan 8.150 nan 0.000 0.444 361 I N -0.841 119.867 120.570 0.229 0.000 2.163 361 I HA -0.238 3.933 4.170 0.001 0.000 0.243 361 I C 2.798 178.871 176.117 -0.073 0.000 1.085 361 I CA 1.647 62.969 61.300 0.037 0.000 1.347 361 I CB -0.353 37.609 38.000 -0.063 0.000 1.044 361 I HN 0.378 nan 8.210 nan 0.000 0.408 362 S N 0.806 116.504 115.700 -0.003 0.000 2.419 362 S HA -0.130 4.340 4.470 0.001 0.000 0.233 362 S C 1.515 176.140 174.600 0.043 0.000 1.016 362 S CA 1.435 59.631 58.200 -0.008 0.000 0.974 362 S CB -0.278 62.930 63.200 0.014 0.000 0.786 362 S HN 0.412 nan 8.310 nan 0.000 0.492 363 N N 0.527 119.293 118.700 0.110 0.000 2.270 363 N HA 0.187 4.927 4.740 0.001 0.000 0.198 363 N C 1.054 176.730 175.510 0.277 0.000 1.117 363 N CA 0.726 53.873 53.050 0.162 0.000 0.845 363 N CB 0.193 38.770 38.487 0.149 0.000 0.980 363 N HN 0.463 nan 8.380 nan 0.000 0.486 364 G N 1.469 110.440 108.800 0.286 0.000 2.225 364 G HA2 -0.282 3.678 3.960 0.001 0.000 0.267 364 G HA3 -0.282 3.678 3.960 0.001 0.000 0.267 364 G C -0.222 175.202 174.900 0.872 0.000 1.024 364 G CA 0.385 45.819 45.100 0.557 0.000 0.784 364 G HN 0.379 nan 8.290 nan 0.000 0.507 365 D N -0.493 120.296 120.400 0.647 0.000 2.517 365 D HA 0.328 4.969 4.640 0.001 0.000 0.220 365 D C 1.165 177.676 176.300 0.352 0.000 1.158 365 D CA -1.066 53.198 54.000 0.440 0.000 0.992 365 D CB -0.490 40.475 40.800 0.275 0.000 1.058 365 D HN 0.088 nan 8.370 nan 0.000 0.516 366 F N 2.469 122.407 119.950 -0.020 0.000 2.216 366 F HA -0.132 4.395 4.527 0.000 0.000 0.300 366 F C 1.695 177.413 175.800 -0.136 0.000 1.085 366 F CA 1.296 58.969 58.000 -0.545 0.000 1.326 366 F CB 0.309 38.979 39.000 -0.550 0.000 1.027 366 F HN 0.273 nan 8.300 nan 0.000 0.497 367 E N -0.144 120.050 120.200 -0.009 0.000 2.031 367 E HA -0.168 4.182 4.350 0.001 0.000 0.193 367 E C 2.448 178.995 176.600 -0.089 0.000 0.994 367 E CA 1.801 58.161 56.400 -0.066 0.000 0.800 367 E CB -0.642 29.076 29.700 0.030 0.000 0.752 367 E HN 0.243 nan 8.360 nan 0.000 0.447 368 S N -0.192 115.510 115.700 0.005 0.000 2.382 368 S HA -0.181 4.290 4.470 0.001 0.000 0.228 368 S C 1.709 176.318 174.600 0.016 0.000 1.027 368 S CA 1.099 59.319 58.200 0.033 0.000 0.991 368 S CB -0.447 62.810 63.200 0.097 0.000 0.823 368 S HN 0.322 nan 8.310 nan 0.000 0.469 369 Y N 2.974 123.191 120.300 -0.139 0.000 2.070 369 Y HA -0.268 4.283 4.550 0.000 0.000 0.280 369 Y C 2.936 178.680 175.900 -0.259 0.000 1.148 369 Y CA 2.057 60.053 58.100 -0.172 0.000 1.125 369 Y CB -1.248 37.046 38.460 -0.276 0.000 0.975 369 Y HN 0.415 nan 8.280 nan 0.000 0.492 370 T N -1.596 112.659 114.554 -0.499 0.000 2.759 370 T HA -0.218 4.132 4.350 0.001 0.000 0.269 370 T C 2.004 176.539 174.700 -0.274 0.000 1.042 370 T CA 1.579 63.389 62.100 -0.483 0.000 1.140 370 T CB -0.395 68.160 68.868 -0.522 0.000 0.864 370 T HN 0.149 nan 8.240 nan 0.000 0.455 371 K N 0.888 121.175 120.400 -0.189 0.000 2.152 371 K HA 0.081 4.401 4.320 0.001 0.000 0.206 371 K C 2.083 178.648 176.600 -0.058 0.000 1.048 371 K CA 1.255 57.489 56.287 -0.089 0.000 0.933 371 K CB -0.332 32.142 32.500 -0.044 0.000 0.721 371 K HN 0.531 nan 8.250 nan 0.000 0.447 372 M N -0.632 118.912 119.600 -0.094 0.000 2.502 372 M HA 0.006 4.486 4.480 0.001 0.000 0.243 372 M C 0.270 176.519 176.300 -0.086 0.000 1.130 372 M CA 0.016 55.311 55.300 -0.007 0.000 1.055 372 M CB 0.455 33.088 32.600 0.056 0.000 1.457 372 M HN -0.102 nan 8.290 nan 0.000 0.488 373 C N 1.068 120.231 119.300 -0.228 0.000 2.411 373 C HA 0.371 4.831 4.460 0.001 0.000 0.330 373 C C 0.338 175.275 174.990 -0.088 0.000 1.224 373 C CA -1.563 57.323 59.018 -0.220 0.000 1.770 373 C CB 1.142 28.652 27.740 -0.384 0.000 2.297 373 C HN 0.339 nan 8.230 nan 0.000 0.507 374 D N 2.317 122.700 120.400 -0.027 0.000 2.382 374 D HA 0.113 4.754 4.640 0.001 0.000 0.245 374 D C -1.523 174.781 176.300 0.007 0.000 1.120 374 D CA -1.165 52.844 54.000 0.015 0.000 0.890 374 D CB 1.433 42.260 40.800 0.045 0.000 1.201 374 D HN 0.212 nan 8.370 nan 0.000 0.433 375 P HA -0.037 nan 4.420 nan 0.000 0.216 375 P C 0.850 178.171 177.300 0.034 0.000 1.150 375 P CA 1.145 64.260 63.100 0.024 0.000 0.843 375 P CB 0.169 31.882 31.700 0.022 0.000 0.787 376 G N -1.305 107.508 108.800 0.021 0.000 3.440 376 G HA2 0.126 4.086 3.960 0.001 0.000 0.263 376 G HA3 0.126 4.086 3.960 0.001 0.000 0.263 376 G C 0.251 175.158 174.900 0.011 0.000 1.236 376 G CA -0.356 44.751 45.100 0.011 0.000 0.927 376 G HN 0.202 nan 8.290 nan 0.000 0.530 377 M N 1.235 120.856 119.600 0.035 0.000 2.251 377 M HA 0.166 4.647 4.480 0.001 0.000 0.343 377 M C -0.485 175.837 176.300 0.038 0.000 1.245 377 M CA 0.811 56.139 55.300 0.047 0.000 1.061 377 M CB 0.620 33.264 32.600 0.074 0.000 1.723 377 M HN 0.008 nan 8.290 nan 0.000 0.449 378 T N 3.828 118.394 114.554 0.020 0.000 2.885 378 T HA 0.854 5.205 4.350 0.001 0.000 0.285 378 T C -1.314 173.305 174.700 -0.135 0.000 1.019 378 T CA -0.561 61.512 62.100 -0.046 0.000 1.010 378 T CB 1.476 70.290 68.868 -0.091 0.000 1.022 378 T HN 0.807 nan 8.240 nan 0.000 0.466 379 A N 2.535 125.133 122.820 -0.369 0.000 2.574 379 A HA 0.785 5.105 4.320 0.001 0.000 0.297 379 A C -1.774 175.436 177.584 -0.624 0.000 1.062 379 A CA -0.633 50.956 52.037 -0.748 0.000 0.686 379 A CB 1.129 19.506 19.000 -1.038 0.000 1.285 379 A HN 0.789 nan 8.150 nan 0.000 0.403 380 F N 1.166 120.792 119.950 -0.540 0.000 2.493 380 F HA 0.585 5.112 4.527 0.001 0.000 0.329 380 F C 0.370 176.020 175.800 -0.250 0.000 1.126 380 F CA -0.116 57.625 58.000 -0.431 0.000 0.937 380 F CB 1.960 40.475 39.000 -0.809 0.000 1.146 380 F HN 0.815 nan 8.300 nan 0.000 0.442 381 E N 3.770 124.033 120.200 0.104 0.000 2.388 381 E HA 0.319 4.670 4.350 0.001 0.000 0.280 381 E C -2.846 173.819 176.600 0.108 0.000 1.019 381 E CA -2.031 54.460 56.400 0.152 0.000 0.806 381 E CB 2.051 31.898 29.700 0.245 0.000 1.246 381 E HN 0.120 nan 8.360 nan 0.000 0.443 382 P HA -0.217 nan 4.420 nan 0.000 0.216 382 P C 0.437 177.781 177.300 0.073 0.000 1.154 382 P CA 1.614 64.748 63.100 0.057 0.000 0.865 382 P CB 0.153 31.873 31.700 0.035 0.000 0.789 383 E N -0.827 119.429 120.200 0.094 0.000 2.338 383 E HA -0.046 4.305 4.350 0.001 0.000 0.197 383 E C 1.732 178.530 176.600 0.330 0.000 1.007 383 E CA 1.056 57.557 56.400 0.170 0.000 0.849 383 E CB -0.695 29.028 29.700 0.038 0.000 0.774 383 E HN 0.218 nan 8.360 nan 0.000 0.506 384 A N 0.408 123.344 122.820 0.193 0.000 2.307 384 A HA 0.181 4.501 4.320 0.001 0.000 0.218 384 A C 0.519 178.111 177.584 0.014 0.000 1.228 384 A CA -0.254 51.793 52.037 0.018 0.000 0.857 384 A CB -0.471 18.386 19.000 -0.238 0.000 0.897 384 A HN 0.261 nan 8.150 nan 0.000 0.495 385 L N -1.630 119.625 121.223 0.053 0.000 3.833 385 L HA -0.330 4.011 4.340 0.001 0.000 0.447 385 L C 1.290 178.160 176.870 -0.000 0.000 1.213 385 L CA 0.440 55.297 54.840 0.027 0.000 0.801 385 L CB -2.264 39.815 42.059 0.034 0.000 1.676 385 L HN 0.887 nan 8.230 nan 0.000 0.883 386 G N -1.710 107.082 108.800 -0.012 0.000 2.179 386 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 386 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 386 G C 0.266 175.173 174.900 0.010 0.000 0.977 386 G CA 0.373 45.448 45.100 -0.041 0.000 0.641 386 G HN 0.527 nan 8.290 nan 0.000 0.533 387 N N -0.051 118.667 118.700 0.029 0.000 2.456 387 N HA 0.475 5.215 4.740 0.001 0.000 0.296 387 N C -0.260 175.287 175.510 0.061 0.000 1.102 387 N CA -0.562 52.508 53.050 0.032 0.000 0.924 387 N CB 1.925 40.372 38.487 -0.066 0.000 1.186 387 N HN 0.249 nan 8.380 nan 0.000 0.492 388 L N 2.377 123.606 121.223 0.010 0.000 2.278 388 L HA 0.262 4.602 4.340 0.001 0.000 0.287 388 L C -0.656 176.020 176.870 -0.325 0.000 1.072 388 L CA -0.468 54.164 54.840 -0.347 0.000 0.819 388 L CB 0.569 42.338 42.059 -0.482 0.000 1.176 388 L HN 0.129 nan 8.230 nan 0.000 0.435 389 V N 5.237 124.915 119.914 -0.392 0.000 2.617 389 V HA 0.376 4.496 4.120 0.001 0.000 0.298 389 V C -0.022 175.934 176.094 -0.229 0.000 1.048 389 V CA -0.650 61.426 62.300 -0.374 0.000 0.964 389 V CB 1.886 33.320 31.823 -0.647 0.000 1.004 389 V HN 0.737 nan 8.190 nan 0.000 0.466 390 E N 1.523 121.642 120.200 -0.135 0.000 2.244 390 E HA 0.639 4.989 4.350 0.001 0.000 0.266 390 E C 0.194 176.823 176.600 0.049 0.000 0.914 390 E CA 0.020 56.393 56.400 -0.044 0.000 0.794 390 E CB 2.091 31.762 29.700 -0.049 0.000 1.210 390 E HN 1.066 nan 8.360 nan 0.000 0.414 391 G N 0.499 109.357 108.800 0.097 0.000 2.855 391 G HA2 -0.251 3.710 3.960 0.001 0.000 0.352 391 G HA3 -0.251 3.710 3.960 0.001 0.000 0.352 391 G C 0.002 175.093 174.900 0.317 0.000 1.415 391 G CA -0.450 44.747 45.100 0.161 0.000 0.871 391 G HN 0.373 nan 8.290 nan 0.000 0.543 392 L N -0.055 121.380 121.223 0.354 0.000 2.554 392 L HA 0.246 4.586 4.340 0.001 0.000 0.225 392 L C 2.227 179.435 176.870 0.564 0.000 1.104 392 L CA 1.432 56.624 54.840 0.587 0.000 0.866 392 L CB -0.093 42.234 42.059 0.446 0.000 1.047 392 L HN 0.740 nan 8.230 nan 0.000 0.468 393 D N 0.231 120.843 120.400 0.353 0.000 2.149 393 D HA -0.329 4.312 4.640 0.001 0.000 0.194 393 D C 2.073 178.485 176.300 0.187 0.000 1.001 393 D CA 1.512 55.657 54.000 0.241 0.000 0.849 393 D CB -0.062 40.835 40.800 0.163 0.000 0.939 393 D HN 0.291 nan 8.370 nan 0.000 0.449 394 F N -0.056 119.899 119.950 0.008 0.000 2.293 394 F HA -0.124 4.404 4.527 0.000 0.000 0.300 394 F C 2.125 177.892 175.800 -0.054 0.000 1.086 394 F CA 1.377 59.308 58.000 -0.115 0.000 1.375 394 F CB -0.037 38.814 39.000 -0.249 0.000 1.045 394 F HN 0.154 nan 8.300 nan 0.000 0.516 395 H N -0.553 118.790 119.070 0.455 0.000 2.482 395 H HA 0.024 4.580 4.556 0.001 0.000 0.286 395 H C 2.316 177.855 175.328 0.351 0.000 1.017 395 H CA 0.951 57.315 56.048 0.527 0.000 1.322 395 H CB -0.458 29.741 29.762 0.728 0.000 1.426 395 H HN 0.300 nan 8.280 nan 0.000 0.546 396 R N 0.597 121.193 120.500 0.160 0.000 2.133 396 R HA -0.201 4.139 4.340 0.001 0.000 0.247 396 R C 2.063 178.211 176.300 -0.254 0.000 1.151 396 R CA 1.403 57.219 56.100 -0.473 0.000 0.971 396 R CB -0.455 29.558 30.300 -0.479 0.000 0.866 396 R HN 0.157 nan 8.270 nan 0.000 0.447 397 F N 0.453 120.174 119.950 -0.382 0.000 2.095 397 F HA -0.259 4.269 4.527 0.000 0.000 0.298 397 F C 1.572 177.044 175.800 -0.548 0.000 1.104 397 F CA 1.816 59.500 58.000 -0.527 0.000 1.232 397 F CB -0.550 37.976 39.000 -0.791 0.000 0.987 397 F HN 0.057 nan 8.300 nan 0.000 0.475 398 Y N -1.482 118.755 120.300 -0.104 0.000 2.403 398 Y HA -0.222 4.328 4.550 0.001 0.000 0.291 398 Y C 2.050 177.643 175.900 -0.511 0.000 1.143 398 Y CA 1.219 59.154 58.100 -0.275 0.000 1.257 398 Y CB -0.603 37.762 38.460 -0.159 0.000 0.984 398 Y HN 0.076 nan 8.280 nan 0.000 0.550 399 F N 0.171 119.893 119.950 -0.380 0.000 2.085 399 F HA -0.109 4.419 4.527 0.001 0.000 0.284 399 F C 2.220 177.412 175.800 -1.014 0.000 1.127 399 F CA 1.147 58.831 58.000 -0.527 0.000 1.164 399 F CB -0.708 38.171 39.000 -0.200 0.000 1.035 399 F HN -0.143 nan 8.300 nan 0.000 0.481 400 E N -0.047 119.942 120.200 -0.351 0.000 2.301 400 E HA -0.241 4.109 4.350 0.001 0.000 0.202 400 E C 0.534 176.779 176.600 -0.591 0.000 1.017 400 E CA 1.240 57.496 56.400 -0.239 0.000 0.831 400 E CB -0.291 29.302 29.700 -0.179 0.000 0.742 400 E HN 0.389 nan 8.360 nan 0.000 0.491 401 N N -0.040 118.107 118.700 -0.921 0.000 2.291 401 N HA 0.108 4.849 4.740 0.001 0.000 0.244 401 N C -0.924 174.117 175.510 -0.781 0.000 1.216 401 N CA -0.008 52.530 53.050 -0.854 0.000 0.879 401 N CB 1.138 38.980 38.487 -1.074 0.000 1.167 401 N HN -0.018 nan 8.380 nan 0.000 0.515 402 L N 0.203 120.788 121.223 -1.064 0.000 2.514 402 L HA 0.348 4.688 4.340 0.001 0.000 0.257 402 L C -0.877 175.565 176.870 -0.713 0.000 1.101 402 L CA -0.280 54.154 54.840 -0.678 0.000 0.911 402 L CB 0.259 42.034 42.059 -0.474 0.000 1.162 402 L HN 0.055 nan 8.230 nan 0.000 0.477 403 W N 1.305 122.558 121.300 -0.077 0.000 3.005 403 W HA 0.203 4.863 4.660 0.001 0.000 0.374 403 W C 1.481 177.979 176.519 -0.036 0.000 1.076 403 W CA -0.337 56.978 57.345 -0.049 0.000 1.794 403 W CB 0.725 30.162 29.460 -0.039 0.000 1.113 403 W HN 0.450 nan 8.180 nan 0.000 0.584 404 S N 0.415 116.187 115.700 0.119 0.000 2.607 404 S HA -0.021 4.449 4.470 0.001 0.000 0.224 404 S C 1.643 176.284 174.600 0.068 0.000 0.969 404 S CA 0.532 58.777 58.200 0.076 0.000 0.927 404 S CB -0.127 63.085 63.200 0.021 0.000 0.772 404 S HN 0.332 nan 8.310 nan 0.000 0.533 405 R N 1.925 122.474 120.500 0.082 0.000 2.075 405 R HA 0.111 4.451 4.340 0.001 0.000 0.226 405 R C 1.753 178.118 176.300 0.109 0.000 1.114 405 R CA 1.073 57.213 56.100 0.066 0.000 0.972 405 R CB -0.228 30.096 30.300 0.040 0.000 0.869 405 R HN 0.358 nan 8.270 nan 0.000 0.437 406 N N 0.899 119.699 118.700 0.166 0.000 2.188 406 N HA -0.091 4.649 4.740 0.001 0.000 0.184 406 N C 0.714 176.273 175.510 0.081 0.000 1.018 406 N CA 1.305 54.428 53.050 0.122 0.000 0.858 406 N CB -0.094 38.458 38.487 0.110 0.000 0.989 406 N HN 0.127 nan 8.380 nan 0.000 0.426 407 S N 0.531 116.282 115.700 0.085 0.000 3.548 407 S HA 0.336 4.806 4.470 0.001 0.000 0.195 407 S C -0.002 174.635 174.600 0.062 0.000 1.432 407 S CA -0.567 57.671 58.200 0.063 0.000 1.087 407 S CB -0.097 63.140 63.200 0.061 0.000 1.337 407 S HN 0.212 nan 8.310 nan 0.000 0.505 408 K N 1.035 121.473 120.400 0.063 0.000 2.619 408 K HA 0.167 4.487 4.320 0.001 0.000 0.279 408 K C -3.622 173.021 176.600 0.072 0.000 1.071 408 K CA -0.711 55.617 56.287 0.068 0.000 1.039 408 K CB 0.913 33.460 32.500 0.078 0.000 1.392 408 K HN 0.103 nan 8.250 nan 0.000 0.427 409 P HA 0.118 nan 4.420 nan 0.000 0.271 409 P C -1.118 176.242 177.300 0.100 0.000 1.233 409 P CA -0.419 62.724 63.100 0.073 0.000 0.764 409 P CB 0.846 32.579 31.700 0.054 0.000 0.825 410 V N 4.380 124.359 119.914 0.109 0.000 2.444 410 V HA 0.270 4.391 4.120 0.001 0.000 0.294 410 V C -0.376 175.813 176.094 0.158 0.000 1.022 410 V CA -0.480 61.897 62.300 0.128 0.000 0.850 410 V CB 1.263 33.138 31.823 0.087 0.000 0.992 410 V HN 0.545 nan 8.190 nan 0.000 0.426 411 H N 2.578 121.684 119.070 0.060 0.000 2.466 411 H HA 0.684 5.240 4.556 0.000 0.000 0.338 411 H C -0.339 175.019 175.328 0.049 0.000 1.091 411 H CA 0.007 56.082 56.048 0.044 0.000 1.207 411 H CB 1.673 31.454 29.762 0.032 0.000 1.466 411 H HN 0.643 nan 8.280 nan 0.000 0.493 412 T N 4.361 118.614 114.554 -0.502 0.000 2.856 412 T HA 0.439 4.790 4.350 0.001 0.000 0.283 412 T C -0.691 173.743 174.700 -0.442 0.000 1.008 412 T CA -0.657 61.246 62.100 -0.329 0.000 0.997 412 T CB 1.234 70.009 68.868 -0.155 0.000 0.992 412 T HN 0.648 nan 8.240 nan 0.000 0.454 413 T N 2.875 117.304 114.554 -0.208 0.000 2.861 413 T HA 0.562 4.912 4.350 0.001 0.000 0.287 413 T C -0.356 174.316 174.700 -0.047 0.000 1.003 413 T CA -0.523 61.503 62.100 -0.124 0.000 0.977 413 T CB 0.843 69.691 68.868 -0.034 0.000 0.996 413 T HN 0.424 nan 8.240 nan 0.000 0.448 414 I N 3.931 124.463 120.570 -0.064 0.000 2.328 414 I HA 0.378 4.549 4.170 0.001 0.000 0.287 414 I C -0.470 175.656 176.117 0.016 0.000 1.012 414 I CA -0.598 60.669 61.300 -0.054 0.000 1.195 414 I CB 0.810 38.659 38.000 -0.252 0.000 1.350 414 I HN 0.321 nan 8.210 nan 0.000 0.464 415 L N 5.865 127.147 121.223 0.099 0.000 2.331 415 L HA 0.403 4.744 4.340 0.001 0.000 0.275 415 L C 0.698 177.647 176.870 0.132 0.000 1.022 415 L CA -0.796 54.099 54.840 0.091 0.000 0.812 415 L CB 1.061 43.169 42.059 0.082 0.000 1.257 415 L HN 0.632 nan 8.230 nan 0.000 0.435 416 N N 1.044 119.807 118.700 0.105 0.000 2.699 416 N HA -0.131 4.610 4.740 0.001 0.000 0.256 416 N C -2.486 173.176 175.510 0.253 0.000 0.993 416 N CA -0.012 53.130 53.050 0.152 0.000 0.759 416 N CB -0.883 37.702 38.487 0.164 0.000 0.906 416 N HN 0.284 nan 8.380 nan 0.000 0.541 417 P HA 0.107 nan 4.420 nan 0.000 0.269 417 P C -0.741 176.615 177.300 0.094 0.000 1.209 417 P CA 0.677 63.877 63.100 0.167 0.000 0.776 417 P CB 0.423 32.140 31.700 0.028 0.000 0.876 418 H N 1.826 120.920 119.070 0.040 0.000 3.018 418 H HA 0.331 4.887 4.556 0.000 0.000 0.334 418 H C -0.681 174.594 175.328 -0.087 0.000 0.983 418 H CA -0.466 55.550 56.048 -0.054 0.000 1.363 418 H CB 1.142 30.872 29.762 -0.053 0.000 1.668 418 H HN 0.217 nan 8.280 nan 0.000 0.513 419 I N 3.370 123.886 120.570 -0.091 0.000 2.460 419 I HA 0.177 4.347 4.170 0.001 0.000 0.298 419 I C 0.184 176.179 176.117 -0.203 0.000 0.989 419 I CA -0.353 60.902 61.300 -0.074 0.000 1.173 419 I CB 1.139 39.098 38.000 -0.068 0.000 1.338 419 I HN 0.481 nan 8.210 nan 0.000 0.456 420 H N 6.305 125.424 119.070 0.082 0.000 2.646 420 H HA 0.486 5.042 4.556 0.001 0.000 0.328 420 H C -0.926 174.447 175.328 0.075 0.000 0.998 420 H CA -0.564 55.533 56.048 0.080 0.000 1.225 420 H CB 1.592 31.410 29.762 0.093 0.000 1.457 420 H HN 0.330 nan 8.280 nan 0.000 0.505 421 L N 4.355 125.677 121.223 0.164 0.000 2.312 421 L HA 0.419 4.759 4.340 0.001 0.000 0.281 421 L C 0.211 177.175 176.870 0.156 0.000 1.070 421 L CA -0.330 54.592 54.840 0.137 0.000 0.805 421 L CB 0.805 42.920 42.059 0.094 0.000 1.174 421 L HN 0.470 nan 8.230 nan 0.000 0.434 422 M N 3.258 122.961 119.600 0.173 0.000 1.988 422 M HA 0.481 4.962 4.480 0.001 0.000 0.243 422 M C 0.114 176.512 176.300 0.163 0.000 0.897 422 M CA -0.338 55.055 55.300 0.155 0.000 0.935 422 M CB 1.706 34.400 32.600 0.157 0.000 1.956 422 M HN 0.784 nan 8.290 nan 0.000 0.389 423 G N 0.991 109.870 108.800 0.131 0.000 2.796 423 G HA2 -0.170 3.790 3.960 0.001 0.000 0.571 423 G HA3 -0.170 3.790 3.960 0.001 0.000 0.571 423 G C -0.316 174.668 174.900 0.139 0.000 1.370 423 G CA -0.453 44.718 45.100 0.117 0.000 0.856 423 G HN 0.677 nan 8.290 nan 0.000 0.538 424 D N 0.380 120.839 120.400 0.098 0.000 2.348 424 D HA 0.058 4.698 4.640 0.001 0.000 0.211 424 D C 1.539 177.871 176.300 0.053 0.000 0.998 424 D CA 0.988 55.042 54.000 0.092 0.000 0.873 424 D CB 0.331 41.147 40.800 0.026 0.000 0.925 424 D HN 0.492 nan 8.370 nan 0.000 0.524 425 E N -0.021 120.197 120.200 0.029 0.000 2.538 425 E HA 0.081 4.431 4.350 0.001 0.000 0.207 425 E C 0.173 176.854 176.600 0.134 0.000 1.002 425 E CA -0.010 56.290 56.400 -0.168 0.000 0.952 425 E CB 1.043 30.585 29.700 -0.263 0.000 1.031 425 E HN -0.051 nan 8.360 nan 0.000 0.476 426 S N 0.476 116.428 115.700 0.421 0.000 2.614 426 S HA 0.742 5.213 4.470 0.001 0.000 0.288 426 S C -1.086 173.778 174.600 0.439 0.000 1.137 426 S CA -0.351 58.163 58.200 0.522 0.000 0.992 426 S CB 1.395 64.822 63.200 0.379 0.000 1.026 426 S HN 0.117 nan 8.310 nan 0.000 0.486 427 A N 2.431 125.493 122.820 0.403 0.000 2.515 427 A HA 0.882 5.203 4.320 0.001 0.000 0.296 427 A C -0.925 176.828 177.584 0.280 0.000 1.094 427 A CA -0.745 51.411 52.037 0.199 0.000 0.718 427 A CB 1.490 20.397 19.000 -0.156 0.000 1.307 427 A HN 1.361 nan 8.150 nan 0.000 0.408 428 C N 1.774 121.228 119.300 0.256 0.000 2.481 428 C HA 0.785 5.245 4.460 0.001 0.000 0.324 428 C C -1.068 174.100 174.990 0.296 0.000 1.170 428 C CA -0.433 58.759 59.018 0.289 0.000 1.361 428 C CB -0.447 27.446 27.740 0.255 0.000 1.977 428 C HN 0.875 nan 8.230 nan 0.000 0.459 429 I N 5.546 126.306 120.570 0.318 0.000 2.545 429 I HA 0.765 4.935 4.170 0.001 0.000 0.292 429 I C -0.273 176.022 176.117 0.298 0.000 1.040 429 I CA -0.115 61.371 61.300 0.310 0.000 1.068 429 I CB 1.760 39.968 38.000 0.347 0.000 1.251 429 I HN 0.893 nan 8.210 nan 0.000 0.424 430 A N 7.041 130.022 122.820 0.269 0.000 2.356 430 A HA 0.812 5.132 4.320 0.001 0.000 0.310 430 A C -1.605 176.094 177.584 0.191 0.000 1.075 430 A CA -0.331 51.778 52.037 0.119 0.000 0.746 430 A CB 0.980 20.030 19.000 0.083 0.000 1.221 430 A HN 0.772 nan 8.150 nan 0.000 0.443 431 Y N 0.434 120.776 120.300 0.070 0.000 2.689 431 Y HA 0.741 5.291 4.550 0.000 0.000 0.333 431 Y C -1.105 174.817 175.900 0.038 0.000 1.208 431 Y CA -1.779 56.359 58.100 0.063 0.000 1.055 431 Y CB 0.815 39.310 38.460 0.058 0.000 1.304 431 Y HN 0.395 nan 8.280 nan 0.000 0.455 432 I N 2.760 123.450 120.570 0.200 0.000 2.353 432 I HA 0.398 4.568 4.170 0.001 0.000 0.293 432 I C -0.117 176.143 176.117 0.238 0.000 0.992 432 I CA -0.426 60.941 61.300 0.112 0.000 1.268 432 I CB 1.366 39.417 38.000 0.086 0.000 1.387 432 I HN 0.739 nan 8.210 nan 0.000 0.478 433 R N 7.249 127.853 120.500 0.173 0.000 2.265 433 R HA 0.598 4.938 4.340 0.001 0.000 0.328 433 R C -1.176 175.185 176.300 0.103 0.000 0.969 433 R CA -0.450 55.773 56.100 0.204 0.000 0.832 433 R CB 0.847 31.283 30.300 0.226 0.000 1.139 433 R HN 0.566 nan 8.270 nan 0.000 0.457 434 I N 3.813 124.431 120.570 0.079 0.000 2.354 434 I HA 0.265 4.435 4.170 0.001 0.000 0.292 434 I C -0.329 175.820 176.117 0.053 0.000 0.989 434 I CA -0.663 60.675 61.300 0.063 0.000 1.188 434 I CB 2.277 40.311 38.000 0.057 0.000 1.342 434 I HN 0.568 nan 8.210 nan 0.000 0.457 435 T N 5.655 120.263 114.554 0.090 0.000 2.792 435 T HA 0.361 4.712 4.350 0.001 0.000 0.280 435 T C -0.500 174.323 174.700 0.204 0.000 0.990 435 T CA -0.674 61.500 62.100 0.124 0.000 0.960 435 T CB 1.389 70.330 68.868 0.122 0.000 0.939 435 T HN 0.468 nan 8.240 nan 0.000 0.439 436 Q N 2.655 122.562 119.800 0.178 0.000 2.347 436 Q HA 0.559 4.899 4.340 0.001 0.000 0.262 436 Q C -1.129 174.979 176.000 0.181 0.000 0.980 436 Q CA -0.841 55.036 55.803 0.125 0.000 0.867 436 Q CB 1.370 30.179 28.738 0.118 0.000 1.242 436 Q HN 0.824 nan 8.270 nan 0.000 0.453 437 Y N -0.062 120.260 120.300 0.036 0.000 2.638 437 Y HA 0.662 5.213 4.550 0.001 0.000 0.339 437 Y C -1.021 174.892 175.900 0.022 0.000 1.084 437 Y CA -1.252 56.865 58.100 0.029 0.000 1.068 437 Y CB 1.020 39.490 38.460 0.016 0.000 1.294 437 Y HN 0.358 nan 8.280 nan 0.000 0.480 438 L N 0.154 121.445 121.223 0.113 0.000 2.644 438 L HA 0.402 4.742 4.340 0.001 0.000 0.187 438 L C -0.488 176.453 176.870 0.118 0.000 1.767 438 L CA -0.498 54.358 54.840 0.026 0.000 3.065 438 L CB 0.033 42.119 42.059 0.045 0.000 2.923 438 L HN 0.892 nan 8.230 nan 0.000 0.799 439 D N -1.227 119.233 120.400 0.101 0.000 6.122 439 D HA -0.219 4.422 4.640 0.001 0.000 0.318 439 D C 0.299 176.645 176.300 0.077 0.000 2.527 439 D CA 0.852 54.917 54.000 0.108 0.000 1.441 439 D CB -0.519 40.385 40.800 0.173 0.000 1.140 439 D HN 0.996 nan 8.370 nan 0.000 1.272 440 A N -0.752 122.111 122.820 0.072 0.000 2.899 440 A HA 0.164 4.485 4.320 0.001 0.000 0.257 440 A C 1.402 179.004 177.584 0.030 0.000 1.335 440 A CA 2.099 54.167 52.037 0.051 0.000 0.924 440 A CB -1.931 17.101 19.000 0.054 0.000 1.105 440 A HN 2.366 nan 8.150 nan 0.000 0.765 441 G N -2.819 105.998 108.800 0.029 0.000 2.151 441 G HA2 0.494 4.455 3.960 0.001 0.000 0.156 441 G HA3 0.494 4.455 3.960 0.001 0.000 0.156 441 G C 0.936 175.844 174.900 0.014 0.000 1.017 441 G CA 0.766 45.878 45.100 0.019 0.000 0.686 441 G HN 2.758 nan 8.290 nan 0.000 0.503 442 G N -0.906 107.905 108.800 0.019 0.000 2.153 442 G HA2 -0.246 3.714 3.960 0.001 0.000 0.252 442 G HA3 -0.246 3.714 3.960 0.001 0.000 0.252 442 G C 0.427 175.322 174.900 -0.007 0.000 0.994 442 G CA 0.505 45.611 45.100 0.011 0.000 0.698 442 G HN 1.415 nan 8.290 nan 0.000 0.521 443 I N 0.976 121.536 120.570 -0.016 0.000 2.474 443 I HA 0.290 4.461 4.170 0.001 0.000 0.287 443 I C -2.036 174.026 176.117 -0.092 0.000 1.048 443 I CA -2.308 58.967 61.300 -0.042 0.000 1.383 443 I CB 1.349 39.327 38.000 -0.037 0.000 1.412 443 I HN -0.150 nan 8.210 nan 0.000 0.531 444 P HA 0.333 nan 4.420 nan 0.000 0.282 444 P C -0.961 176.201 177.300 -0.231 0.000 1.274 444 P CA -0.234 62.772 63.100 -0.157 0.000 0.770 444 P CB 0.650 32.293 31.700 -0.095 0.000 0.867 445 R N 1.671 121.903 120.500 -0.446 0.000 2.837 445 R HA 0.710 5.050 4.340 0.001 0.000 0.271 445 R C -0.708 175.300 176.300 -0.486 0.000 0.993 445 R CA -0.703 55.111 56.100 -0.476 0.000 0.931 445 R CB 2.121 32.093 30.300 -0.546 0.000 1.206 445 R HN 0.252 nan 8.270 nan 0.000 0.474 446 T N 0.744 115.185 114.554 -0.189 0.000 2.848 446 T HA 0.621 4.972 4.350 0.001 0.000 0.285 446 T C -1.032 173.738 174.700 0.116 0.000 0.995 446 T CA -0.653 61.438 62.100 -0.015 0.000 0.970 446 T CB 1.821 70.689 68.868 0.000 0.000 0.976 446 T HN 0.658 nan 8.240 nan 0.000 0.441 447 A N 2.763 125.708 122.820 0.208 0.000 2.365 447 A HA 0.811 5.131 4.320 0.001 0.000 0.318 447 A C -0.652 176.992 177.584 0.101 0.000 1.091 447 A CA -0.750 51.392 52.037 0.174 0.000 0.763 447 A CB 1.626 20.751 19.000 0.209 0.000 1.248 447 A HN 0.725 nan 8.150 nan 0.000 0.442 448 Q N 0.639 120.479 119.800 0.067 0.000 2.377 448 Q HA 0.702 5.042 4.340 0.001 0.000 0.271 448 Q C -0.984 175.034 176.000 0.030 0.000 1.077 448 Q CA -0.487 55.345 55.803 0.048 0.000 0.820 448 Q CB 1.862 30.622 28.738 0.038 0.000 1.347 448 Q HN 1.075 nan 8.270 nan 0.000 0.444 449 S N 1.604 117.317 115.700 0.022 0.000 2.533 449 S HA 0.485 4.955 4.470 0.001 0.000 0.271 449 S C -1.474 173.106 174.600 -0.033 0.000 1.143 449 S CA -1.027 57.173 58.200 0.000 0.000 0.891 449 S CB 1.652 64.856 63.200 0.007 0.000 1.105 449 S HN 0.578 nan 8.310 nan 0.000 0.468 450 E N 1.426 121.587 120.200 -0.064 0.000 2.200 450 E HA 0.526 4.877 4.350 0.001 0.000 0.283 450 E C -0.559 175.929 176.600 -0.188 0.000 1.015 450 E CA -0.352 55.970 56.400 -0.129 0.000 0.819 450 E CB 0.963 30.591 29.700 -0.119 0.000 1.081 450 E HN 0.626 nan 8.360 nan 0.000 0.397 451 E N 1.532 121.508 120.200 -0.373 0.000 2.266 451 E HA 0.499 4.849 4.350 0.001 0.000 0.268 451 E C -0.851 175.495 176.600 -0.424 0.000 0.879 451 E CA -0.884 55.271 56.400 -0.408 0.000 0.762 451 E CB 2.251 31.614 29.700 -0.560 0.000 1.199 451 E HN 0.266 nan 8.360 nan 0.000 0.422 452 T N 2.495 116.955 114.554 -0.156 0.000 2.812 452 T HA 0.428 4.779 4.350 0.001 0.000 0.282 452 T C -0.592 174.122 174.700 0.024 0.000 0.990 452 T CA -0.868 61.206 62.100 -0.044 0.000 0.960 452 T CB 0.850 69.730 68.868 0.021 0.000 0.948 452 T HN 0.141 nan 8.240 nan 0.000 0.438 453 R N 2.377 122.912 120.500 0.060 0.000 2.513 453 R HA 0.563 4.903 4.340 0.001 0.000 0.301 453 R C -1.260 174.997 176.300 -0.072 0.000 0.968 453 R CA -0.680 55.390 56.100 -0.050 0.000 0.872 453 R CB 2.007 32.274 30.300 -0.054 0.000 1.177 453 R HN 0.390 nan 8.270 nan 0.000 0.444 454 V N 3.695 123.536 119.914 -0.122 0.000 2.347 454 V HA 0.361 4.481 4.120 0.001 0.000 0.280 454 V C -0.638 175.421 176.094 -0.059 0.000 1.021 454 V CA -0.770 61.544 62.300 0.024 0.000 0.847 454 V CB 0.914 32.823 31.823 0.144 0.000 0.990 454 V HN 0.591 nan 8.190 nan 0.000 0.444 455 W N 3.534 124.945 121.300 0.185 0.000 2.469 455 W HA 0.569 5.229 4.660 0.000 0.000 0.320 455 W C 0.163 176.985 176.519 0.506 0.000 1.086 455 W CA -0.352 57.156 57.345 0.271 0.000 1.211 455 W CB 0.845 30.338 29.460 0.055 0.000 1.298 455 W HN 0.528 nan 8.180 nan 0.000 0.525 456 H N 2.728 122.213 119.070 0.692 0.000 2.689 456 H HA 0.381 4.938 4.556 0.000 0.000 0.346 456 H C -0.739 174.772 175.328 0.305 0.000 1.037 456 H CA -1.222 55.105 56.048 0.464 0.000 1.234 456 H CB 1.397 31.301 29.762 0.236 0.000 1.572 456 H HN 0.348 nan 8.280 nan 0.000 0.524 457 R N 3.713 123.882 120.500 -0.551 0.000 2.248 457 R HA 0.157 4.497 4.340 0.001 0.000 0.328 457 R C -0.658 175.261 176.300 -0.636 0.000 1.067 457 R CA -0.254 55.313 56.100 -0.889 0.000 0.924 457 R CB 0.084 29.603 30.300 -1.302 0.000 1.013 457 R HN 0.603 nan 8.270 nan 0.000 0.454 458 R N 3.786 124.080 120.500 -0.343 0.000 2.476 458 R HA 0.176 4.517 4.340 0.001 0.000 0.305 458 R C -0.948 175.261 176.300 -0.150 0.000 0.965 458 R CA -0.372 55.618 56.100 -0.184 0.000 0.867 458 R CB 0.890 31.178 30.300 -0.021 0.000 1.176 458 R HN 0.776 nan 8.270 nan 0.000 0.447 459 D N 3.867 124.186 120.400 -0.136 0.000 2.686 459 D HA -0.225 4.415 4.640 0.001 0.000 0.235 459 D C 0.785 177.011 176.300 -0.124 0.000 1.160 459 D CA 1.850 55.787 54.000 -0.105 0.000 0.645 459 D CB -0.865 39.898 40.800 -0.061 0.000 1.039 459 D HN 1.079 nan 8.370 nan 0.000 0.423 460 G N -0.137 108.551 108.800 -0.187 0.000 2.527 460 G HA2 -0.333 3.627 3.960 0.001 0.000 0.218 460 G HA3 -0.333 3.627 3.960 0.001 0.000 0.218 460 G C 0.271 175.031 174.900 -0.233 0.000 1.177 460 G CA 0.551 45.539 45.100 -0.188 0.000 0.695 460 G HN 0.714 nan 8.290 nan 0.000 0.517 461 K N -0.149 120.146 120.400 -0.175 0.000 2.123 461 K HA 0.588 4.909 4.320 0.001 0.000 0.259 461 K C -0.584 175.946 176.600 -0.116 0.000 0.960 461 K CA -1.125 55.092 56.287 -0.117 0.000 0.872 461 K CB 1.454 33.952 32.500 -0.004 0.000 1.079 461 K HN 0.220 nan 8.250 nan 0.000 0.440 462 W N 1.740 123.045 121.300 0.008 0.000 2.238 462 W HA 0.174 4.835 4.660 0.001 0.000 0.321 462 W C 0.097 176.805 176.519 0.315 0.000 1.293 462 W CA -0.089 57.320 57.345 0.106 0.000 1.204 462 W CB 0.987 30.388 29.460 -0.098 0.000 1.167 462 W HN 0.412 nan 8.180 nan 0.000 0.553 463 Q N 2.819 123.037 119.800 0.696 0.000 2.397 463 Q HA 0.447 4.787 4.340 0.001 0.000 0.275 463 Q C -0.715 175.484 176.000 0.330 0.000 1.090 463 Q CA -1.162 54.921 55.803 0.466 0.000 0.809 463 Q CB 2.712 31.589 28.738 0.232 0.000 1.362 463 Q HN 0.375 nan 8.270 nan 0.000 0.431 464 I N 1.861 122.376 120.570 -0.092 0.000 2.471 464 I HA -0.015 4.156 4.170 0.001 0.000 0.286 464 I C 0.824 176.887 176.117 -0.090 0.000 1.079 464 I CA 0.117 61.192 61.300 -0.376 0.000 1.398 464 I CB 1.232 38.886 38.000 -0.576 0.000 1.403 464 I HN 0.484 nan 8.210 nan 0.000 0.530 465 V N 6.173 126.074 119.914 -0.021 0.000 3.431 465 V HA 0.089 4.209 4.120 0.001 0.000 0.253 465 V C -0.264 175.883 176.094 0.089 0.000 1.184 465 V CA 0.690 63.017 62.300 0.046 0.000 1.104 465 V CB -0.076 31.787 31.823 0.066 0.000 0.799 465 V HN 0.882 nan 8.190 nan 0.000 0.462 466 H N -0.350 118.693 119.070 -0.044 0.000 3.094 466 H HA 0.483 5.040 4.556 0.000 0.000 0.335 466 H C -1.451 173.914 175.328 0.061 0.000 1.254 466 H CA -1.009 55.012 56.048 -0.045 0.000 1.240 466 H CB 1.512 31.230 29.762 -0.073 0.000 1.936 466 H HN 0.119 nan 8.280 nan 0.000 0.536 467 F N 2.030 121.493 119.950 -0.810 0.000 2.619 467 F HA 0.536 5.063 4.527 0.000 0.000 0.308 467 F C -1.838 173.646 175.800 -0.526 0.000 1.097 467 F CA -0.764 56.896 58.000 -0.567 0.000 0.953 467 F CB 1.632 40.474 39.000 -0.264 0.000 1.287 467 F HN 0.709 nan 8.300 nan 0.000 0.446 468 H N 2.751 121.764 119.070 -0.096 0.000 2.823 468 H HA 0.504 5.060 4.556 0.001 0.000 0.332 468 H C -1.303 174.105 175.328 0.134 0.000 0.980 468 H CA -0.931 55.129 56.048 0.020 0.000 1.286 468 H CB 1.114 30.931 29.762 0.093 0.000 1.541 468 H HN 0.803 nan 8.280 nan 0.000 0.521 469 R N 3.949 124.729 120.500 0.467 0.000 2.387 469 R HA 0.330 4.671 4.340 0.001 0.000 0.314 469 R C -1.249 175.187 176.300 0.226 0.000 0.958 469 R CA -0.493 55.771 56.100 0.274 0.000 0.846 469 R CB 1.961 32.427 30.300 0.277 0.000 1.147 469 R HN 0.505 nan 8.270 nan 0.000 0.447 470 S N 1.426 117.172 115.700 0.075 0.000 2.478 470 S HA 0.750 5.220 4.470 0.001 0.000 0.312 470 S C 0.093 174.699 174.600 0.010 0.000 1.094 470 S CA 0.491 58.710 58.200 0.031 0.000 1.081 470 S CB 1.674 64.837 63.200 -0.062 0.000 1.007 470 S HN 0.947 nan 8.310 nan 0.000 0.475 471 G N 3.058 111.868 108.800 0.016 0.000 1.844 471 G HA2 0.244 4.204 3.960 0.001 0.000 0.177 471 G HA3 0.244 4.204 3.960 0.001 0.000 0.177 471 G C 0.265 175.172 174.900 0.012 0.000 1.010 471 G CA 0.222 45.328 45.100 0.009 0.000 1.257 471 G HN 1.500 nan 8.290 nan 0.000 0.428 472 A N -0.698 122.127 122.820 0.008 0.000 2.004 472 A HA 0.648 4.968 4.320 0.001 0.000 0.175 472 A C -1.482 176.083 177.584 -0.032 0.000 1.902 472 A CA 1.528 53.562 52.037 -0.006 0.000 1.457 472 A CB -0.623 18.375 19.000 -0.004 0.000 1.593 472 A HN 0.571 nan 8.150 nan 0.000 0.363 473 P HA 0.237 nan 4.420 nan 0.000 0.278 473 P C -0.190 177.060 177.300 -0.082 0.000 1.268 473 P CA 0.599 63.661 63.100 -0.063 0.000 0.813 473 P CB 0.270 31.952 31.700 -0.029 0.000 1.180 474 S N -1.047 114.584 115.700 -0.113 0.000 2.620 474 S HA 0.673 5.143 4.470 0.001 0.000 0.244 474 S C -0.240 174.275 174.600 -0.141 0.000 1.192 474 S CA -0.295 57.818 58.200 -0.144 0.000 1.148 474 S CB 0.372 63.416 63.200 -0.260 0.000 1.106 474 S HN 0.600 nan 8.310 nan 0.000 0.474 475 V N 0.000 119.849 119.914 -0.109 0.000 2.409 475 V HA 0.000 4.120 4.120 0.001 0.000 0.244 475 V CA 0.000 nan 62.300 nan 0.000 1.235 475 V CB 0.000 nan 31.823 nan 0.000 1.184 475 V HN 0.000 nan 8.190 nan 0.000 0.556