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 1f6a_1_B DATA FIRST_RESID 328 DATA SEQUENCE PCDSNPRGVS AYLSRPSPFD LFIRKSPTIT cLVVDLAPSK GTVNLTWSRA DATA SEQUENCE SGKPVNHSTR KEEKQRNGTL TVTSTLPVGT RDWIEGETYQ cRVTHPHLPR DATA SEQUENCE ALMRSTTKTS GPRAAPEVYA FATPEWPGSR DKRTLAcLIQ NFMPEDISVQ DATA SEQUENCE WLHNEVQLPD ARHSTTQPRK TKGSGFFVFS RLEVTRAEWE QKDEFIcRAV DATA SEQUENCE HEAASPSQTV QRAVSVN 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 328 P HA 0.000 nan 4.420 nan 0.000 0.216 328 P C 0.000 177.292 177.300 -0.014 0.000 1.155 328 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 328 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 329 C N 1.343 120.635 119.300 -0.013 0.000 2.881 329 C HA 0.216 4.676 4.460 -0.000 0.000 0.290 329 C C 0.922 175.901 174.990 -0.018 0.000 1.362 329 C CA 0.027 59.035 59.018 -0.016 0.000 1.757 329 C CB -1.058 26.675 27.740 -0.011 0.000 2.265 329 C HN 0.261 nan 8.230 nan 0.000 0.600 330 D N 1.027 121.416 120.400 -0.018 0.000 2.856 330 D HA 0.033 4.673 4.640 -0.000 0.000 0.242 330 D C 1.198 177.483 176.300 -0.026 0.000 1.226 330 D CA 0.482 54.471 54.000 -0.018 0.000 0.855 330 D CB 0.133 40.923 40.800 -0.016 0.000 1.065 330 D HN 0.664 nan 8.370 nan 0.000 0.462 331 S N -0.487 115.193 115.700 -0.033 0.000 2.650 331 S HA 0.206 4.676 4.470 -0.000 0.000 0.240 331 S C 0.353 174.917 174.600 -0.060 0.000 1.007 331 S CA -0.660 57.511 58.200 -0.048 0.000 0.984 331 S CB 0.139 63.306 63.200 -0.055 0.000 0.910 331 S HN 0.023 nan 8.310 nan 0.000 0.509 332 N N 2.101 120.775 118.700 -0.043 0.000 2.646 332 N HA 0.395 5.135 4.740 -0.000 0.000 0.303 332 N C -3.231 172.267 175.510 -0.020 0.000 1.921 332 N CA -1.264 51.762 53.050 -0.040 0.000 0.872 332 N CB 0.936 39.401 38.487 -0.036 0.000 1.327 332 N HN 0.162 nan 8.380 nan 0.000 0.492 333 P HA -0.117 nan 4.420 nan 0.000 0.264 333 P C 0.603 177.911 177.300 0.013 0.000 1.156 333 P CA 0.462 63.562 63.100 0.000 0.000 0.756 333 P CB 0.464 32.167 31.700 0.004 0.000 0.764 334 R N 3.418 123.928 120.500 0.016 0.000 3.868 334 R HA -0.304 4.036 4.340 -0.000 0.000 0.286 334 R C 1.154 177.467 176.300 0.022 0.000 1.220 334 R CA 1.963 58.076 56.100 0.022 0.000 0.828 334 R CB -1.865 28.460 30.300 0.042 0.000 1.185 334 R HN 0.877 nan 8.270 nan 0.000 0.527 335 G N -2.811 105.997 108.800 0.013 0.000 2.234 335 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.235 335 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.235 335 G C 0.077 174.986 174.900 0.014 0.000 0.997 335 G CA -0.122 44.986 45.100 0.013 0.000 0.623 335 G HN 0.464 nan 8.290 nan 0.000 0.514 336 V N 3.425 123.350 119.914 0.018 0.000 2.420 336 V HA 0.418 4.538 4.120 -0.000 0.000 0.274 336 V C 1.172 177.257 176.094 -0.015 0.000 1.003 336 V CA 0.706 63.016 62.300 0.015 0.000 1.092 336 V CB 0.406 32.242 31.823 0.023 0.000 1.002 336 V HN 0.868 nan 8.190 nan 0.000 0.473 337 S N 4.486 120.177 115.700 -0.015 0.000 2.672 337 S HA 0.908 5.378 4.470 -0.000 0.000 0.276 337 S C -0.183 174.341 174.600 -0.128 0.000 1.207 337 S CA -0.252 57.887 58.200 -0.101 0.000 1.002 337 S CB 2.153 65.290 63.200 -0.106 0.000 0.998 337 S HN 1.191 nan 8.310 nan 0.000 0.542 338 A N 0.728 123.350 122.820 -0.330 0.000 2.515 338 A HA 0.752 5.072 4.320 -0.000 0.000 0.298 338 A C -1.935 175.355 177.584 -0.490 0.000 1.059 338 A CA -0.814 51.084 52.037 -0.231 0.000 0.698 338 A CB 0.932 19.854 19.000 -0.131 0.000 1.289 338 A HN 0.767 nan 8.150 nan 0.000 0.404 339 Y N 0.038 120.340 120.300 0.002 0.000 2.477 339 Y HA 0.665 5.215 4.550 -0.000 0.000 0.347 339 Y C -0.550 175.370 175.900 0.033 0.000 0.981 339 Y CA -0.903 57.207 58.100 0.017 0.000 1.033 339 Y CB 2.302 40.772 38.460 0.017 0.000 1.245 339 Y HN 0.570 nan 8.280 nan 0.000 0.455 340 L N 2.429 123.758 121.223 0.177 0.000 2.377 340 L HA 0.554 4.894 4.340 -0.000 0.000 0.270 340 L C -0.312 176.657 176.870 0.164 0.000 0.991 340 L CA -0.167 54.773 54.840 0.167 0.000 0.851 340 L CB 1.288 43.436 42.059 0.148 0.000 1.218 340 L HN 0.592 nan 8.230 nan 0.000 0.420 341 S N 4.305 120.088 115.700 0.139 0.000 2.580 341 S HA 0.570 5.040 4.470 -0.000 0.000 0.274 341 S C 0.047 174.683 174.600 0.060 0.000 1.329 341 S CA -0.576 57.676 58.200 0.087 0.000 1.036 341 S CB 0.429 63.656 63.200 0.044 0.000 0.919 341 S HN 0.716 nan 8.310 nan 0.000 0.515 342 R N 3.078 123.604 120.500 0.043 0.000 2.486 342 R HA 0.559 4.899 4.340 -0.000 0.000 0.286 342 R C -2.872 173.318 176.300 -0.182 0.000 0.999 342 R CA -1.926 54.174 56.100 -0.001 0.000 0.993 342 R CB -0.559 29.832 30.300 0.153 0.000 1.084 342 R HN 0.304 nan 8.270 nan 0.000 0.487 343 P HA -0.064 nan 4.420 nan 0.000 0.264 343 P C -0.481 176.609 177.300 -0.349 0.000 1.183 343 P CA 0.145 62.940 63.100 -0.509 0.000 0.763 343 P CB 0.689 31.836 31.700 -0.921 0.000 0.807 344 S N 3.755 119.307 115.700 -0.248 0.000 2.592 344 S HA 0.252 4.722 4.470 -0.000 0.000 0.271 344 S C -1.716 172.742 174.600 -0.236 0.000 1.326 344 S CA -0.982 57.123 58.200 -0.160 0.000 1.024 344 S CB 0.520 63.693 63.200 -0.046 0.000 0.921 344 S HN 0.216 nan 8.310 nan 0.000 0.527 345 P HA -0.168 nan 4.420 nan 0.000 0.214 345 P C 1.269 178.411 177.300 -0.263 0.000 1.169 345 P CA 1.068 63.992 63.100 -0.294 0.000 0.908 345 P CB -0.155 31.497 31.700 -0.079 0.000 0.791 346 F N 1.384 121.229 119.950 -0.176 0.000 2.015 346 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 346 F C 1.828 177.544 175.800 -0.141 0.000 1.141 346 F CA 1.945 59.884 58.000 -0.102 0.000 1.192 346 F CB -1.269 37.693 39.000 -0.063 0.000 0.957 346 F HN -0.090 nan 8.300 nan 0.000 0.491 347 D N 0.122 120.344 120.400 -0.297 0.000 2.357 347 D HA -0.167 4.473 4.640 -0.000 0.000 0.216 347 D C 2.026 178.081 176.300 -0.408 0.000 0.973 347 D CA 1.156 54.916 54.000 -0.399 0.000 0.912 347 D CB -0.127 40.539 40.800 -0.222 0.000 0.900 347 D HN 0.292 nan 8.370 nan 0.000 0.501 348 L N -1.620 119.322 121.223 -0.469 0.000 2.425 348 L HA 0.162 4.502 4.340 -0.000 0.000 0.215 348 L C 1.417 178.085 176.870 -0.337 0.000 1.065 348 L CA 0.996 55.509 54.840 -0.545 0.000 0.842 348 L CB -0.043 41.493 42.059 -0.871 0.000 1.033 348 L HN -0.100 nan 8.230 nan 0.000 0.474 349 F N -2.228 117.638 119.950 -0.139 0.000 2.557 349 F HA 0.132 4.659 4.527 -0.000 0.000 0.278 349 F C 1.849 177.571 175.800 -0.129 0.000 1.051 349 F CA -0.464 57.481 58.000 -0.091 0.000 1.357 349 F CB 0.278 39.261 39.000 -0.029 0.000 1.104 349 F HN -0.149 nan 8.300 nan 0.000 0.654 350 I N 0.871 121.423 120.570 -0.029 0.000 2.265 350 I HA -0.151 4.019 4.170 -0.000 0.000 0.225 350 I C 2.242 178.210 176.117 -0.247 0.000 1.061 350 I CA 1.241 62.460 61.300 -0.136 0.000 1.357 350 I CB -1.362 36.491 38.000 -0.246 0.000 1.150 350 I HN 0.027 nan 8.210 nan 0.000 0.402 351 R N 1.224 121.405 120.500 -0.532 0.000 2.276 351 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 351 R C 0.610 176.772 176.300 -0.230 0.000 1.161 351 R CA 0.909 56.772 56.100 -0.395 0.000 1.007 351 R CB -0.147 29.825 30.300 -0.545 0.000 0.867 351 R HN 0.301 nan 8.270 nan 0.000 0.472 352 K N -0.219 120.065 120.400 -0.193 0.000 2.914 352 K HA -0.181 4.139 4.320 -0.000 0.000 0.253 352 K C -0.728 175.801 176.600 -0.119 0.000 0.986 352 K CA 1.077 57.301 56.287 -0.105 0.000 0.730 352 K CB -1.512 30.960 32.500 -0.046 0.000 1.228 352 K HN 0.406 nan 8.250 nan 0.000 0.483 353 S N -0.729 114.868 115.700 -0.172 0.000 2.279 353 S HA 0.453 4.923 4.470 -0.000 0.000 0.176 353 S C -2.673 171.799 174.600 -0.213 0.000 1.554 353 S CA -1.400 56.704 58.200 -0.161 0.000 1.242 353 S CB 1.932 65.051 63.200 -0.135 0.000 1.163 353 S HN -0.153 nan 8.310 nan 0.000 0.449 354 P HA 0.569 nan 4.420 nan 0.000 0.282 354 P C -0.506 176.594 177.300 -0.334 0.000 1.249 354 P CA -0.122 62.776 63.100 -0.336 0.000 0.806 354 P CB 1.249 32.689 31.700 -0.434 0.000 0.984 355 T N -0.628 113.715 114.554 -0.351 0.000 3.041 355 T HA 0.684 5.034 4.350 -0.000 0.000 0.321 355 T C -0.212 174.288 174.700 -0.332 0.000 1.184 355 T CA -0.855 61.041 62.100 -0.341 0.000 1.050 355 T CB 0.399 69.116 68.868 -0.251 0.000 1.159 355 T HN 0.369 nan 8.240 nan 0.000 0.469 356 I N 0.082 120.435 120.570 -0.362 0.000 2.577 356 I HA 0.830 5.000 4.170 -0.000 0.000 0.305 356 I C -0.768 175.287 176.117 -0.103 0.000 0.986 356 I CA -0.803 60.361 61.300 -0.226 0.000 1.189 356 I CB 1.963 39.849 38.000 -0.191 0.000 1.355 356 I HN 0.623 nan 8.210 nan 0.000 0.476 357 T N 3.983 118.569 114.554 0.052 0.000 2.881 357 T HA 0.289 4.639 4.350 -0.000 0.000 0.290 357 T C -0.938 173.913 174.700 0.252 0.000 1.000 357 T CA -0.395 61.797 62.100 0.153 0.000 0.978 357 T CB 1.295 70.204 68.868 0.068 0.000 0.997 357 T HN 0.777 nan 8.240 nan 0.000 0.443 358 c N 5.078 123.883 118.600 0.342 0.000 2.255 358 c HA 0.782 5.352 4.570 -0.000 0.000 0.326 358 c C -0.437 173.728 174.090 0.125 0.000 1.258 358 c CA -0.744 55.697 56.329 0.187 0.000 1.676 358 c CB -1.303 41.203 42.510 -0.007 0.000 2.314 358 c HN 0.821 nan 8.230 nan 0.000 0.509 359 L N 8.128 129.427 121.223 0.127 0.000 2.319 359 L HA 0.724 5.064 4.340 -0.000 0.000 0.281 359 L C -0.742 176.211 176.870 0.139 0.000 1.005 359 L CA 0.045 54.959 54.840 0.124 0.000 0.828 359 L CB 1.493 43.629 42.059 0.129 0.000 1.227 359 L HN 0.476 nan 8.230 nan 0.000 0.415 360 V N 5.922 125.880 119.914 0.073 0.000 2.427 360 V HA 0.704 4.824 4.120 -0.000 0.000 0.286 360 V C -0.044 176.090 176.094 0.066 0.000 1.034 360 V CA -0.257 62.074 62.300 0.051 0.000 0.893 360 V CB 1.646 33.464 31.823 -0.009 0.000 0.982 360 V HN 0.723 nan 8.190 nan 0.000 0.452 361 V N 1.537 121.507 119.914 0.093 0.000 3.074 361 V HA 0.705 4.825 4.120 -0.000 0.000 0.314 361 V C 0.044 176.174 176.094 0.059 0.000 1.117 361 V CA -0.568 61.783 62.300 0.085 0.000 1.014 361 V CB 1.984 33.892 31.823 0.142 0.000 1.057 361 V HN 0.855 nan 8.190 nan 0.000 0.438 362 D N 0.420 120.847 120.400 0.046 0.000 3.041 362 D HA -0.147 4.493 4.640 -0.000 0.000 0.220 362 D C 0.062 176.383 176.300 0.034 0.000 1.157 362 D CA 1.237 55.261 54.000 0.040 0.000 0.876 362 D CB -1.060 39.768 40.800 0.047 0.000 1.107 362 D HN 0.654 nan 8.370 nan 0.000 0.422 363 L N 0.084 121.317 121.223 0.016 0.000 2.464 363 L HA 0.440 4.780 4.340 -0.000 0.000 0.264 363 L C 1.083 177.965 176.870 0.021 0.000 1.199 363 L CA -0.021 54.820 54.840 0.002 0.000 0.818 363 L CB 0.712 42.733 42.059 -0.064 0.000 1.102 363 L HN 0.090 nan 8.230 nan 0.000 0.473 364 A N 3.161 126.015 122.820 0.058 0.000 2.337 364 A HA 0.718 5.038 4.320 -0.000 0.000 0.329 364 A C -2.360 175.256 177.584 0.053 0.000 1.146 364 A CA -1.621 50.470 52.037 0.090 0.000 0.800 364 A CB 0.670 19.777 19.000 0.179 0.000 1.220 364 A HN 0.486 nan 8.150 nan 0.000 0.472 365 P HA 0.196 nan 4.420 nan 0.000 0.266 365 P C -0.217 177.122 177.300 0.064 0.000 1.193 365 P CA 0.443 63.556 63.100 0.020 0.000 0.770 365 P CB 0.808 32.525 31.700 0.029 0.000 0.836 366 S N 0.414 116.125 115.700 0.017 0.000 2.611 366 S HA 0.300 4.770 4.470 -0.000 0.000 0.268 366 S C 0.784 175.412 174.600 0.046 0.000 1.156 366 S CA -0.931 57.310 58.200 0.069 0.000 0.817 366 S CB 1.547 64.758 63.200 0.017 0.000 1.122 366 S HN 0.306 nan 8.310 nan 0.000 0.466 367 K N 0.401 120.847 120.400 0.076 0.000 2.032 367 K HA 0.051 4.371 4.320 -0.000 0.000 0.209 367 K C 1.148 177.775 176.600 0.046 0.000 1.048 367 K CA 1.585 57.904 56.287 0.054 0.000 0.927 367 K CB -0.709 31.825 32.500 0.056 0.000 0.712 367 K HN 0.718 nan 8.250 nan 0.000 0.441 368 G N 0.682 109.530 108.800 0.080 0.000 2.410 368 G HA2 0.296 4.256 3.960 -0.000 0.000 0.330 368 G HA3 0.296 4.256 3.960 -0.000 0.000 0.330 368 G C -0.317 174.607 174.900 0.041 0.000 1.142 368 G CA -0.584 44.563 45.100 0.078 0.000 0.902 368 G HN 0.184 nan 8.290 nan 0.000 0.491 369 T N -1.758 112.793 114.554 -0.005 0.000 2.847 369 T HA 0.557 4.907 4.350 -0.000 0.000 0.279 369 T C 1.078 175.726 174.700 -0.085 0.000 0.984 369 T CA -0.039 62.009 62.100 -0.087 0.000 0.988 369 T CB 1.185 70.024 68.868 -0.048 0.000 1.040 369 T HN 1.148 nan 8.240 nan 0.000 0.528 370 V N -0.278 119.536 119.914 -0.166 0.000 3.751 370 V HA 0.469 4.589 4.120 -0.000 0.000 0.279 370 V C 0.253 176.339 176.094 -0.014 0.000 1.010 370 V CA -0.824 61.415 62.300 -0.100 0.000 1.015 370 V CB 0.124 31.864 31.823 -0.139 0.000 1.240 370 V HN 0.989 nan 8.190 nan 0.000 0.438 371 N N 1.424 120.122 118.700 -0.003 0.000 2.727 371 N HA 0.250 4.990 4.740 -0.000 0.000 0.252 371 N C -1.200 174.288 175.510 -0.036 0.000 1.283 371 N CA -0.485 52.563 53.050 -0.003 0.000 0.782 371 N CB 0.528 39.025 38.487 0.016 0.000 1.199 371 N HN 0.748 nan 8.380 nan 0.000 0.520 372 L N 1.943 123.132 121.223 -0.056 0.000 2.380 372 L HA 0.552 4.892 4.340 -0.000 0.000 0.273 372 L C -0.428 176.369 176.870 -0.122 0.000 1.138 372 L CA 0.568 55.332 54.840 -0.126 0.000 0.832 372 L CB 0.624 42.610 42.059 -0.121 0.000 1.124 372 L HN 0.425 nan 8.230 nan 0.000 0.454 373 T N 4.202 118.628 114.554 -0.213 0.000 3.011 373 T HA 0.284 4.634 4.350 -0.000 0.000 0.303 373 T C -1.062 173.530 174.700 -0.181 0.000 0.997 373 T CA -0.320 61.711 62.100 -0.115 0.000 1.007 373 T CB 0.542 69.385 68.868 -0.042 0.000 1.017 373 T HN 0.483 nan 8.240 nan 0.000 0.443 374 W N 2.611 123.928 121.300 0.030 0.000 2.438 374 W HA 0.615 5.275 4.660 -0.000 0.000 0.324 374 W C 0.559 177.111 176.519 0.056 0.000 1.119 374 W CA -0.253 57.121 57.345 0.048 0.000 1.221 374 W CB 1.286 30.772 29.460 0.043 0.000 1.253 374 W HN 0.717 nan 8.180 nan 0.000 0.555 375 S N 1.879 117.800 115.700 0.367 0.000 2.547 375 S HA 0.635 5.105 4.470 -0.000 0.000 0.270 375 S C -1.070 173.662 174.600 0.220 0.000 1.150 375 S CA -1.390 56.946 58.200 0.227 0.000 0.850 375 S CB 1.870 65.143 63.200 0.121 0.000 1.118 375 S HN 0.535 nan 8.310 nan 0.000 0.461 376 R N 0.186 120.759 120.500 0.121 0.000 2.598 376 R HA 0.713 5.053 4.340 -0.000 0.000 0.279 376 R C 1.140 177.417 176.300 -0.038 0.000 0.984 376 R CA -0.342 55.755 56.100 -0.006 0.000 0.999 376 R CB 1.578 31.843 30.300 -0.058 0.000 1.114 376 R HN 0.868 nan 8.270 nan 0.000 0.493 377 A N 0.915 123.677 122.820 -0.098 0.000 2.014 377 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 377 A C 1.919 179.465 177.584 -0.064 0.000 1.163 377 A CA 1.594 53.590 52.037 -0.069 0.000 0.652 377 A CB -0.291 18.658 19.000 -0.084 0.000 0.808 377 A HN 0.783 nan 8.150 nan 0.000 0.449 378 S N -1.755 113.894 115.700 -0.085 0.000 2.447 378 S HA 0.273 4.743 4.470 -0.000 0.000 0.233 378 S C 1.646 176.226 174.600 -0.034 0.000 1.006 378 S CA 1.403 59.567 58.200 -0.061 0.000 0.957 378 S CB -0.363 62.795 63.200 -0.070 0.000 0.773 378 S HN 1.857 nan 8.310 nan 0.000 0.507 379 G N 0.940 109.725 108.800 -0.025 0.000 2.234 379 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.235 379 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.235 379 G C -0.019 174.883 174.900 0.002 0.000 0.997 379 G CA 0.044 45.140 45.100 -0.006 0.000 0.623 379 G HN 0.607 nan 8.290 nan 0.000 0.514 380 K N 1.816 122.215 120.400 -0.002 0.000 2.401 380 K HA 0.380 4.700 4.320 -0.000 0.000 0.278 380 K C -2.003 174.612 176.600 0.025 0.000 1.018 380 K CA -1.286 55.007 56.287 0.009 0.000 0.981 380 K CB 0.462 32.966 32.500 0.008 0.000 0.933 380 K HN 0.123 nan 8.250 nan 0.000 0.477 381 P HA -0.143 nan 4.420 nan 0.000 0.271 381 P C -0.849 176.469 177.300 0.030 0.000 1.228 381 P CA -0.150 62.961 63.100 0.018 0.000 0.797 381 P CB 0.416 32.117 31.700 0.001 0.000 0.914 382 V N -2.201 117.719 119.914 0.009 0.000 2.823 382 V HA 0.467 4.587 4.120 -0.000 0.000 0.312 382 V C -0.103 175.925 176.094 -0.109 0.000 1.072 382 V CA -1.079 61.221 62.300 0.000 0.000 0.937 382 V CB 1.720 33.579 31.823 0.059 0.000 1.013 382 V HN 0.404 nan 8.190 nan 0.000 0.430 383 N N 1.477 120.104 118.700 -0.121 0.000 2.297 383 N HA 0.137 4.877 4.740 -0.000 0.000 0.232 383 N C -0.342 175.035 175.510 -0.222 0.000 1.311 383 N CA -0.436 52.519 53.050 -0.158 0.000 0.897 383 N CB 0.107 38.532 38.487 -0.103 0.000 1.137 383 N HN 0.751 nan 8.380 nan 0.000 0.449 384 H N -0.176 118.863 119.070 -0.050 0.000 2.707 384 H HA 0.093 4.649 4.556 -0.000 0.000 0.359 384 H C 0.222 175.504 175.328 -0.077 0.000 1.113 384 H CA 0.008 56.036 56.048 -0.033 0.000 1.422 384 H CB 0.856 30.608 29.762 -0.016 0.000 1.443 384 H HN 0.527 nan 8.280 nan 0.000 0.591 385 S N 1.734 117.473 115.700 0.065 0.000 2.747 385 S HA 0.437 4.907 4.470 -0.000 0.000 0.300 385 S C 0.251 174.887 174.600 0.061 0.000 1.121 385 S CA -0.860 57.338 58.200 -0.004 0.000 0.995 385 S CB 1.958 65.193 63.200 0.060 0.000 1.113 385 S HN 0.518 nan 8.310 nan 0.000 0.547 386 T N 0.703 115.285 114.554 0.048 0.000 2.944 386 T HA 0.725 5.075 4.350 -0.000 0.000 0.284 386 T C -0.551 174.204 174.700 0.092 0.000 1.010 386 T CA -0.692 61.439 62.100 0.051 0.000 1.025 386 T CB 0.837 69.714 68.868 0.016 0.000 1.079 386 T HN 0.728 nan 8.240 nan 0.000 0.516 387 R N 1.127 121.666 120.500 0.064 0.000 2.647 387 R HA 0.357 4.697 4.340 -0.000 0.000 0.260 387 R C -1.857 174.464 176.300 0.036 0.000 1.154 387 R CA -0.667 55.472 56.100 0.065 0.000 1.029 387 R CB 0.784 31.127 30.300 0.071 0.000 1.262 387 R HN 0.563 nan 8.270 nan 0.000 0.437 388 K N 2.915 123.332 120.400 0.029 0.000 2.371 388 K HA 0.376 4.696 4.320 -0.000 0.000 0.251 388 K C -1.123 175.480 176.600 0.006 0.000 0.934 388 K CA -0.976 55.319 56.287 0.014 0.000 0.798 388 K CB 2.730 35.237 32.500 0.012 0.000 1.204 388 K HN 0.461 nan 8.250 nan 0.000 0.427 389 E N 2.266 122.465 120.200 -0.003 0.000 2.331 389 E HA 0.103 4.453 4.350 -0.000 0.000 0.243 389 E C -1.234 175.360 176.600 -0.011 0.000 0.925 389 E CA -0.382 56.011 56.400 -0.013 0.000 0.760 389 E CB 1.411 31.097 29.700 -0.024 0.000 1.254 389 E HN 0.404 nan 8.360 nan 0.000 0.419 390 E N 3.078 123.273 120.200 -0.008 0.000 2.046 390 E HA 0.090 4.440 4.350 -0.000 0.000 0.279 390 E C -0.338 176.258 176.600 -0.008 0.000 0.989 390 E CA -0.481 55.915 56.400 -0.007 0.000 0.798 390 E CB 1.201 30.898 29.700 -0.005 0.000 1.086 390 E HN 0.169 nan 8.360 nan 0.000 0.399 391 K N 4.426 124.821 120.400 -0.008 0.000 2.436 391 K HA -0.042 4.278 4.320 -0.000 0.000 0.282 391 K C -0.145 176.453 176.600 -0.003 0.000 1.044 391 K CA 0.066 56.350 56.287 -0.006 0.000 1.028 391 K CB 0.501 32.998 32.500 -0.004 0.000 0.919 391 K HN 0.397 nan 8.250 nan 0.000 0.474 392 Q N 3.013 122.812 119.800 -0.002 0.000 2.249 392 Q HA 0.067 4.407 4.340 -0.000 0.000 0.226 392 Q C 0.948 176.948 176.000 0.001 0.000 0.983 392 Q CA -0.214 55.588 55.803 -0.001 0.000 0.930 392 Q CB 0.810 29.548 28.738 0.000 0.000 1.193 392 Q HN 0.653 nan 8.270 nan 0.000 0.508 393 R N 1.345 121.845 120.500 -0.000 0.000 2.096 393 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 393 R C 0.970 177.272 176.300 0.003 0.000 1.127 393 R CA 1.841 57.942 56.100 0.001 0.000 0.968 393 R CB -0.183 30.117 30.300 -0.001 0.000 0.861 393 R HN 0.675 nan 8.270 nan 0.000 0.440 394 N N -0.340 118.363 118.700 0.004 0.000 2.482 394 N HA 0.093 4.833 4.740 -0.000 0.000 0.220 394 N C 0.761 176.276 175.510 0.009 0.000 1.255 394 N CA 0.746 53.800 53.050 0.007 0.000 0.850 394 N CB 0.219 38.710 38.487 0.007 0.000 1.127 394 N HN 0.421 nan 8.380 nan 0.000 0.475 395 G N -1.817 106.989 108.800 0.009 0.000 2.284 395 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.261 395 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.261 395 G C 0.537 175.446 174.900 0.015 0.000 0.997 395 G CA 0.861 45.968 45.100 0.012 0.000 0.621 395 G HN 0.693 nan 8.290 nan 0.000 0.534 396 T N -0.567 113.996 114.554 0.014 0.000 2.885 396 T HA 0.569 4.919 4.350 -0.000 0.000 0.356 396 T C -0.215 174.490 174.700 0.008 0.000 1.137 396 T CA 1.057 63.166 62.100 0.016 0.000 1.014 396 T CB 0.534 69.412 68.868 0.017 0.000 1.410 396 T HN 1.401 nan 8.240 nan 0.000 0.532 397 L N 0.876 122.100 121.223 0.002 0.000 2.588 397 L HA 0.525 4.865 4.340 -0.000 0.000 0.263 397 L C -0.792 176.070 176.870 -0.013 0.000 0.935 397 L CA -0.161 54.672 54.840 -0.011 0.000 0.891 397 L CB 1.731 43.774 42.059 -0.026 0.000 1.318 397 L HN 0.646 nan 8.230 nan 0.000 0.409 398 T N 3.459 118.007 114.554 -0.010 0.000 2.945 398 T HA 0.850 5.200 4.350 -0.000 0.000 0.286 398 T C -1.086 173.607 174.700 -0.011 0.000 1.025 398 T CA -0.517 61.581 62.100 -0.004 0.000 1.039 398 T CB 1.904 70.775 68.868 0.005 0.000 1.068 398 T HN 0.438 nan 8.240 nan 0.000 0.497 399 V N 2.598 122.510 119.914 -0.004 0.000 2.612 399 V HA 0.605 4.725 4.120 -0.000 0.000 0.301 399 V C -0.117 175.989 176.094 0.019 0.000 1.059 399 V CA -0.893 61.404 62.300 -0.005 0.000 0.886 399 V CB 2.031 33.836 31.823 -0.029 0.000 1.007 399 V HN 1.138 nan 8.190 nan 0.000 0.426 400 T N 0.732 115.306 114.554 0.033 0.000 2.887 400 T HA 0.802 5.152 4.350 -0.000 0.000 0.288 400 T C -0.534 174.220 174.700 0.091 0.000 1.021 400 T CA -0.815 61.322 62.100 0.061 0.000 1.000 400 T CB 1.912 70.811 68.868 0.051 0.000 1.034 400 T HN 0.689 nan 8.240 nan 0.000 0.467 401 S N 1.341 117.136 115.700 0.158 0.000 2.677 401 S HA 0.596 5.066 4.470 -0.000 0.000 0.283 401 S C -0.821 173.969 174.600 0.317 0.000 1.159 401 S CA -0.574 57.778 58.200 0.254 0.000 1.001 401 S CB 1.181 64.597 63.200 0.361 0.000 1.032 401 S HN 0.912 nan 8.310 nan 0.000 0.487 402 T N 4.728 119.365 114.554 0.138 0.000 2.859 402 T HA 0.666 5.016 4.350 -0.000 0.000 0.281 402 T C -1.030 173.539 174.700 -0.218 0.000 1.005 402 T CA -0.500 61.592 62.100 -0.013 0.000 1.025 402 T CB 1.287 70.127 68.868 -0.046 0.000 0.977 402 T HN 0.564 nan 8.240 nan 0.000 0.458 403 L N 4.400 125.334 121.223 -0.483 0.000 2.410 403 L HA 0.582 4.922 4.340 -0.000 0.000 0.270 403 L C -2.842 173.714 176.870 -0.522 0.000 0.983 403 L CA -2.265 52.150 54.840 -0.708 0.000 0.822 403 L CB 1.854 43.004 42.059 -1.516 0.000 1.285 403 L HN 0.326 nan 8.230 nan 0.000 0.409 404 P HA 0.275 nan 4.420 nan 0.000 0.271 404 P C -1.362 175.745 177.300 -0.321 0.000 1.216 404 P CA -0.109 62.820 63.100 -0.286 0.000 0.771 404 P CB 1.192 32.781 31.700 -0.185 0.000 0.864 405 V N 3.423 123.158 119.914 -0.299 0.000 2.638 405 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 405 V C 0.464 176.494 176.094 -0.107 0.000 1.052 405 V CA -0.643 61.495 62.300 -0.271 0.000 0.885 405 V CB 2.115 33.654 31.823 -0.474 0.000 0.999 405 V HN 0.706 nan 8.190 nan 0.000 0.424 406 G N 2.924 111.734 108.800 0.017 0.000 2.307 406 G HA2 0.189 4.149 3.960 -0.000 0.000 0.271 406 G HA3 0.189 4.149 3.960 -0.000 0.000 0.271 406 G C 1.050 176.015 174.900 0.108 0.000 1.191 406 G CA 0.609 45.746 45.100 0.063 0.000 1.024 406 G HN 0.903 nan 8.290 nan 0.000 0.441 407 T N 3.369 117.957 114.554 0.057 0.000 2.714 407 T HA -0.259 4.091 4.350 -0.000 0.000 0.268 407 T C 2.549 177.363 174.700 0.189 0.000 1.036 407 T CA 1.593 63.749 62.100 0.092 0.000 1.148 407 T CB -0.073 68.837 68.868 0.070 0.000 0.856 407 T HN 0.473 nan 8.240 nan 0.000 0.462 408 R N 1.611 122.201 120.500 0.151 0.000 2.070 408 R HA 0.023 4.363 4.340 -0.000 0.000 0.227 408 R C 2.383 178.791 176.300 0.179 0.000 1.147 408 R CA 1.487 57.675 56.100 0.148 0.000 0.924 408 R CB -1.124 29.234 30.300 0.096 0.000 0.827 408 R HN 0.425 nan 8.270 nan 0.000 0.431 409 D N -0.003 120.498 120.400 0.168 0.000 2.242 409 D HA -0.309 4.331 4.640 -0.000 0.000 0.190 409 D C 1.634 178.061 176.300 0.212 0.000 1.012 409 D CA 1.439 55.538 54.000 0.165 0.000 0.875 409 D CB -0.426 40.492 40.800 0.196 0.000 0.922 409 D HN 0.376 nan 8.370 nan 0.000 0.448 410 W N 2.113 123.499 121.300 0.142 0.000 2.332 410 W HA -0.205 4.455 4.660 -0.000 0.000 0.321 410 W C 2.283 178.867 176.519 0.108 0.000 1.219 410 W CA 1.104 58.545 57.345 0.161 0.000 1.277 410 W CB -0.494 29.049 29.460 0.138 0.000 1.161 410 W HN -0.048 nan 8.180 nan 0.000 0.476 411 I N 0.900 121.659 120.570 0.315 0.000 2.423 411 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 411 I C 1.423 177.555 176.117 0.026 0.000 1.151 411 I CA 1.374 62.783 61.300 0.183 0.000 1.421 411 I CB -0.878 37.292 38.000 0.284 0.000 1.079 411 I HN -0.039 nan 8.210 nan 0.000 0.431 412 E N 1.259 121.475 120.200 0.028 0.000 2.301 412 E HA 0.117 4.467 4.350 -0.000 0.000 0.195 412 E C 1.329 177.883 176.600 -0.076 0.000 1.171 412 E CA 0.334 56.727 56.400 -0.011 0.000 1.142 412 E CB -0.108 29.601 29.700 0.015 0.000 1.218 412 E HN 0.592 nan 8.360 nan 0.000 0.448 413 G N 2.122 110.825 108.800 -0.161 0.000 2.168 413 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.263 413 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.263 413 G C 0.358 175.115 174.900 -0.239 0.000 0.977 413 G CA 0.728 45.696 45.100 -0.220 0.000 0.659 413 G HN 0.422 nan 8.290 nan 0.000 0.533 414 E N 0.539 120.610 120.200 -0.214 0.000 2.468 414 E HA 0.443 4.793 4.350 -0.000 0.000 0.263 414 E C 0.540 176.935 176.600 -0.341 0.000 1.192 414 E CA 1.025 57.272 56.400 -0.256 0.000 1.016 414 E CB 0.350 29.901 29.700 -0.247 0.000 0.980 414 E HN 0.613 nan 8.360 nan 0.000 0.467 415 T N 2.427 116.736 114.554 -0.408 0.000 3.011 415 T HA 0.495 4.845 4.350 -0.000 0.000 0.303 415 T C -1.655 172.849 174.700 -0.326 0.000 0.997 415 T CA -0.560 61.371 62.100 -0.281 0.000 1.007 415 T CB -0.067 68.712 68.868 -0.147 0.000 1.017 415 T HN 0.355 nan 8.240 nan 0.000 0.443 416 Y N 2.541 122.923 120.300 0.136 0.000 2.420 416 Y HA 0.672 5.222 4.550 -0.000 0.000 0.334 416 Y C 0.503 176.530 175.900 0.212 0.000 1.094 416 Y CA -0.835 57.389 58.100 0.208 0.000 1.126 416 Y CB 1.860 40.491 38.460 0.285 0.000 1.217 416 Y HN 0.596 nan 8.280 nan 0.000 0.462 417 Q N 1.461 121.482 119.800 0.368 0.000 2.331 417 Q HA 0.532 4.872 4.340 -0.000 0.000 0.272 417 Q C -1.817 174.232 176.000 0.081 0.000 1.062 417 Q CA -0.748 55.172 55.803 0.194 0.000 0.806 417 Q CB 2.343 31.136 28.738 0.092 0.000 1.312 417 Q HN 0.906 nan 8.270 nan 0.000 0.431 418 c N 4.054 122.575 118.600 -0.131 0.000 2.281 418 c HA 0.626 5.195 4.570 -0.000 0.000 0.325 418 c C -0.548 173.359 174.090 -0.305 0.000 1.282 418 c CA -0.347 55.679 56.329 -0.504 0.000 1.640 418 c CB 0.336 42.460 42.510 -0.642 0.000 2.288 418 c HN 0.884 nan 8.230 nan 0.000 0.507 419 R N 5.210 125.528 120.500 -0.304 0.000 2.371 419 R HA 0.586 4.926 4.340 -0.000 0.000 0.312 419 R C -0.624 175.575 176.300 -0.169 0.000 0.980 419 R CA -0.299 55.696 56.100 -0.176 0.000 0.867 419 R CB 1.282 31.518 30.300 -0.106 0.000 1.163 419 R HN 0.785 nan 8.270 nan 0.000 0.492 420 V N 1.324 121.155 119.914 -0.138 0.000 2.617 420 V HA 0.721 4.841 4.120 -0.000 0.000 0.298 420 V C -0.669 175.395 176.094 -0.049 0.000 1.048 420 V CA -0.062 62.177 62.300 -0.103 0.000 0.964 420 V CB 1.945 33.708 31.823 -0.100 0.000 1.004 420 V HN 0.708 nan 8.190 nan 0.000 0.466 421 T N 4.870 119.414 114.554 -0.017 0.000 3.293 421 T HA 0.432 4.782 4.350 -0.000 0.000 0.320 421 T C -1.257 173.500 174.700 0.094 0.000 0.995 421 T CA -0.258 61.855 62.100 0.022 0.000 1.041 421 T CB 0.158 69.028 68.868 0.005 0.000 1.058 421 T HN 1.086 nan 8.240 nan 0.000 0.453 422 H N 3.330 122.382 119.070 -0.030 0.000 2.930 422 H HA 0.314 4.870 4.556 -0.000 0.000 0.371 422 H C -2.345 172.987 175.328 0.007 0.000 1.169 422 H CA -2.315 53.711 56.048 -0.037 0.000 1.157 422 H CB 2.848 32.561 29.762 -0.080 0.000 1.789 422 H HN 0.210 nan 8.280 nan 0.000 0.547 423 P HA -0.189 nan 4.420 nan 0.000 0.218 423 P C 0.870 178.099 177.300 -0.119 0.000 1.154 423 P CA 1.593 64.507 63.100 -0.309 0.000 0.872 423 P CB -0.049 31.427 31.700 -0.374 0.000 0.790 424 H N -1.937 116.930 119.070 -0.338 0.000 2.541 424 H HA -0.012 4.544 4.556 -0.000 0.000 0.289 424 H C 0.614 175.940 175.328 -0.004 0.000 1.054 424 H CA -0.135 55.880 56.048 -0.056 0.000 1.250 424 H CB -0.297 29.553 29.762 0.147 0.000 1.369 424 H HN 0.164 nan 8.280 nan 0.000 0.578 425 L N 1.832 123.126 121.223 0.117 0.000 2.309 425 L HA 0.168 4.508 4.340 -0.000 0.000 0.282 425 L C -1.120 175.765 176.870 0.026 0.000 1.036 425 L CA -1.921 52.963 54.840 0.073 0.000 0.806 425 L CB 1.601 43.709 42.059 0.082 0.000 1.220 425 L HN -0.001 nan 8.230 nan 0.000 0.429 426 P HA -0.042 nan 4.420 nan 0.000 0.206 426 P C -0.041 177.259 177.300 -0.000 0.000 1.212 426 P CA 0.684 63.786 63.100 0.003 0.000 0.919 426 P CB 0.204 31.905 31.700 0.001 0.000 0.755 427 R N 0.529 121.029 120.500 -0.001 0.000 2.546 427 R HA 0.671 5.011 4.340 -0.000 0.000 0.266 427 R C 0.050 176.347 176.300 -0.006 0.000 1.086 427 R CA -0.676 55.420 56.100 -0.006 0.000 1.160 427 R CB 0.187 30.482 30.300 -0.009 0.000 1.138 427 R HN 0.048 nan 8.270 nan 0.000 0.567 428 A N 1.476 124.289 122.820 -0.011 0.000 2.271 428 A HA 0.458 4.778 4.320 -0.000 0.000 0.288 428 A C -0.395 177.173 177.584 -0.026 0.000 1.094 428 A CA -0.845 51.182 52.037 -0.016 0.000 0.828 428 A CB 0.675 19.663 19.000 -0.021 0.000 1.091 428 A HN 0.657 nan 8.150 nan 0.000 0.493 429 L N 1.051 122.252 121.223 -0.036 0.000 2.322 429 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 429 L C -0.647 176.181 176.870 -0.070 0.000 1.014 429 L CA -0.181 54.628 54.840 -0.052 0.000 0.815 429 L CB 1.222 43.247 42.059 -0.057 0.000 1.247 429 L HN 0.791 nan 8.230 nan 0.000 0.421 430 M N 4.545 124.104 119.600 -0.068 0.000 2.550 430 M HA 0.606 5.086 4.480 -0.000 0.000 0.292 430 M C -1.219 175.043 176.300 -0.065 0.000 1.221 430 M CA -0.738 54.520 55.300 -0.071 0.000 0.873 430 M CB 3.034 35.605 32.600 -0.049 0.000 1.727 430 M HN 0.466 nan 8.290 nan 0.000 0.459 431 R N 0.548 121.013 120.500 -0.058 0.000 2.629 431 R HA 0.712 5.052 4.340 -0.000 0.000 0.266 431 R C -1.445 174.864 176.300 0.015 0.000 1.051 431 R CA -0.751 55.331 56.100 -0.029 0.000 0.895 431 R CB 2.492 32.766 30.300 -0.043 0.000 1.246 431 R HN 0.927 nan 8.270 nan 0.000 0.459 432 S N -0.484 115.248 115.700 0.052 0.000 2.651 432 S HA 0.774 5.244 4.470 -0.000 0.000 0.279 432 S C -0.856 173.824 174.600 0.133 0.000 1.148 432 S CA -0.737 57.526 58.200 0.106 0.000 0.837 432 S CB 2.701 65.945 63.200 0.073 0.000 1.138 432 S HN 0.614 nan 8.310 nan 0.000 0.478 433 T N 0.363 115.031 114.554 0.190 0.000 2.893 433 T HA 0.710 5.060 4.350 -0.000 0.000 0.337 433 T C -1.338 173.474 174.700 0.188 0.000 1.587 433 T CA 0.241 62.462 62.100 0.201 0.000 1.066 433 T CB 1.323 70.363 68.868 0.288 0.000 1.414 433 T HN 1.758 nan 8.240 nan 0.000 0.488 434 T N 0.299 114.860 114.554 0.012 0.000 2.762 434 T HA 0.580 4.930 4.350 -0.000 0.000 0.301 434 T C -0.704 173.696 174.700 -0.500 0.000 1.299 434 T CA -0.978 60.903 62.100 -0.366 0.000 1.005 434 T CB 1.403 70.097 68.868 -0.289 0.000 1.377 434 T HN 0.826 nan 8.240 nan 0.000 0.504 435 K N 1.469 121.300 120.400 -0.949 0.000 2.511 435 K HA 0.084 4.404 4.320 -0.000 0.000 0.277 435 K C -0.055 176.438 176.600 -0.179 0.000 1.025 435 K CA 0.313 56.250 56.287 -0.584 0.000 1.112 435 K CB -0.240 31.897 32.500 -0.605 0.000 0.859 435 K HN 0.685 nan 8.250 nan 0.000 0.485 436 T N 3.154 117.701 114.554 -0.011 0.000 2.940 436 T HA 0.023 4.373 4.350 -0.000 0.000 0.309 436 T C 0.350 175.063 174.700 0.022 0.000 1.056 436 T CA -0.217 61.899 62.100 0.026 0.000 1.137 436 T CB 0.835 69.746 68.868 0.071 0.000 0.976 436 T HN 0.744 nan 8.240 nan 0.000 0.547 437 S N 1.480 117.193 115.700 0.022 0.000 2.719 437 S HA 0.901 5.371 4.470 -0.000 0.000 0.285 437 S C 0.591 175.222 174.600 0.053 0.000 1.137 437 S CA -0.136 58.079 58.200 0.025 0.000 1.012 437 S CB 1.076 64.280 63.200 0.007 0.000 1.134 437 S HN 1.520 nan 8.310 nan 0.000 0.544 438 G N 0.074 108.901 108.800 0.045 0.000 2.466 438 G HA2 0.089 4.049 3.960 -0.000 0.000 0.316 438 G HA3 0.089 4.049 3.960 -0.000 0.000 0.316 438 G C -3.261 171.674 174.900 0.060 0.000 1.270 438 G CA -0.501 44.631 45.100 0.053 0.000 0.982 438 G HN 0.857 nan 8.290 nan 0.000 0.506 439 P HA 0.490 nan 4.420 nan 0.000 0.285 439 P C -0.853 176.502 177.300 0.091 0.000 1.259 439 P CA -0.422 62.713 63.100 0.058 0.000 0.794 439 P CB 0.998 32.719 31.700 0.035 0.000 0.940 440 R N 2.179 122.734 120.500 0.091 0.000 2.233 440 R HA 0.589 4.929 4.340 -0.000 0.000 0.334 440 R C -0.182 176.160 176.300 0.070 0.000 1.037 440 R CA -0.621 55.553 56.100 0.124 0.000 0.920 440 R CB 0.743 31.121 30.300 0.129 0.000 1.137 440 R HN 0.491 nan 8.270 nan 0.000 0.492 441 A N 2.147 125.005 122.820 0.064 0.000 2.271 441 A HA 0.673 4.993 4.320 -0.000 0.000 0.317 441 A C 0.317 177.855 177.584 -0.076 0.000 1.245 441 A CA -0.600 51.445 52.037 0.013 0.000 0.857 441 A CB 1.003 20.024 19.000 0.035 0.000 1.175 441 A HN 0.770 nan 8.150 nan 0.000 0.512 442 A N 3.900 126.656 122.820 -0.108 0.000 2.475 442 A HA 0.549 4.869 4.320 -0.000 0.000 0.239 442 A C -2.437 175.082 177.584 -0.108 0.000 1.087 442 A CA -0.635 51.291 52.037 -0.185 0.000 0.779 442 A CB -0.584 18.354 19.000 -0.104 0.000 1.036 442 A HN 0.578 nan 8.150 nan 0.000 0.506 443 P HA 0.437 nan 4.420 nan 0.000 0.286 443 P C -1.025 176.213 177.300 -0.104 0.000 1.261 443 P CA -0.343 62.698 63.100 -0.098 0.000 0.821 443 P CB 0.932 32.483 31.700 -0.249 0.000 1.013 444 E N 0.439 120.585 120.200 -0.090 0.000 2.165 444 E HA 0.470 4.820 4.350 -0.000 0.000 0.266 444 E C -1.170 175.163 176.600 -0.445 0.000 0.889 444 E CA -0.914 55.349 56.400 -0.228 0.000 0.756 444 E CB 1.960 31.627 29.700 -0.055 0.000 1.131 444 E HN 0.125 nan 8.360 nan 0.000 0.411 445 V N 4.640 124.170 119.914 -0.640 0.000 2.680 445 V HA 0.566 4.686 4.120 -0.000 0.000 0.309 445 V C -1.882 173.743 176.094 -0.782 0.000 1.052 445 V CA -0.482 61.478 62.300 -0.566 0.000 0.908 445 V CB 0.923 32.562 31.823 -0.307 0.000 1.001 445 V HN 0.637 nan 8.190 nan 0.000 0.431 446 Y N 4.896 125.237 120.300 0.069 0.000 2.331 446 Y HA 0.787 5.337 4.550 -0.000 0.000 0.326 446 Y C 0.308 176.183 175.900 -0.042 0.000 1.020 446 Y CA -0.410 57.688 58.100 -0.004 0.000 1.136 446 Y CB 1.963 40.515 38.460 0.153 0.000 1.157 446 Y HN 0.890 nan 8.280 nan 0.000 0.444 447 A N 3.533 126.263 122.820 -0.149 0.000 2.306 447 A HA 0.879 5.199 4.320 -0.000 0.000 0.314 447 A C -1.231 176.098 177.584 -0.424 0.000 1.164 447 A CA -0.247 51.742 52.037 -0.081 0.000 0.822 447 A CB 0.426 19.427 19.000 0.002 0.000 1.130 447 A HN 0.633 nan 8.150 nan 0.000 0.496 448 F N 0.011 120.035 119.950 0.124 0.000 2.782 448 F HA 0.843 5.370 4.527 -0.000 0.000 0.366 448 F C 0.453 176.267 175.800 0.022 0.000 1.171 448 F CA -0.134 57.904 58.000 0.062 0.000 1.064 448 F CB 1.792 40.819 39.000 0.045 0.000 1.449 448 F HN 0.791 nan 8.300 nan 0.000 0.520 449 A N 0.164 123.095 122.820 0.186 0.000 2.530 449 A HA 0.567 4.887 4.320 -0.000 0.000 0.297 449 A C -1.043 176.535 177.584 -0.010 0.000 1.059 449 A CA -0.655 51.393 52.037 0.019 0.000 0.782 449 A CB 0.430 19.374 19.000 -0.094 0.000 1.301 449 A HN 0.548 nan 8.150 nan 0.000 0.394 450 T N 3.739 118.266 114.554 -0.044 0.000 2.898 450 T HA 0.528 4.878 4.350 -0.000 0.000 0.301 450 T C -2.274 172.391 174.700 -0.059 0.000 1.049 450 T CA -0.119 61.957 62.100 -0.041 0.000 1.095 450 T CB 0.441 69.282 68.868 -0.045 0.000 0.976 450 T HN 0.492 nan 8.240 nan 0.000 0.539 451 P HA 0.299 nan 4.420 nan 0.000 0.285 451 P C -0.215 177.109 177.300 0.041 0.000 1.269 451 P CA -0.887 62.208 63.100 -0.007 0.000 0.844 451 P CB 0.548 32.262 31.700 0.023 0.000 1.094 452 E N 1.538 121.759 120.200 0.035 0.000 2.447 452 E HA 0.024 4.374 4.350 -0.000 0.000 0.259 452 E C -0.883 175.838 176.600 0.201 0.000 1.196 452 E CA -0.404 56.053 56.400 0.096 0.000 0.995 452 E CB 0.745 30.485 29.700 0.067 0.000 0.974 452 E HN 0.393 nan 8.360 nan 0.000 0.465 453 W N 1.720 123.017 121.300 -0.005 0.000 3.129 453 W HA 0.247 4.907 4.660 -0.000 0.000 0.333 453 W C -2.567 173.954 176.519 0.004 0.000 1.141 453 W CA -2.468 54.875 57.345 -0.004 0.000 1.224 453 W CB 1.608 31.064 29.460 -0.007 0.000 1.393 453 W HN 0.438 nan 8.180 nan 0.000 0.499 454 P HA -0.176 nan 4.420 nan 0.000 0.219 454 P C 1.512 178.799 177.300 -0.023 0.000 1.145 454 P CA 2.769 65.690 63.100 -0.299 0.000 0.813 454 P CB 0.008 31.400 31.700 -0.515 0.000 0.771 455 G N -1.114 107.857 108.800 0.285 0.000 2.402 455 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.216 455 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.216 455 G C 0.349 175.365 174.900 0.193 0.000 1.162 455 G CA 0.879 46.178 45.100 0.333 0.000 0.777 455 G HN 0.495 nan 8.290 nan 0.000 0.539 456 S N -1.999 113.821 115.700 0.200 0.000 2.533 456 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 456 S C -0.144 174.535 174.600 0.132 0.000 1.143 456 S CA -0.917 57.362 58.200 0.131 0.000 0.891 456 S CB 2.164 65.433 63.200 0.115 0.000 1.105 456 S HN 0.194 nan 8.310 nan 0.000 0.468 457 R N 0.332 120.896 120.500 0.107 0.000 2.432 457 R HA 0.297 4.637 4.340 -0.000 0.000 0.260 457 R C -0.524 175.876 176.300 0.167 0.000 0.935 457 R CA -0.073 56.099 56.100 0.119 0.000 1.080 457 R CB 0.161 30.510 30.300 0.083 0.000 1.155 457 R HN 0.592 nan 8.270 nan 0.000 0.531 458 D N 0.651 121.144 120.400 0.156 0.000 2.563 458 D HA 0.130 4.770 4.640 -0.000 0.000 0.237 458 D C -0.531 175.893 176.300 0.205 0.000 1.282 458 D CA 0.155 54.257 54.000 0.169 0.000 0.816 458 D CB 0.893 41.716 40.800 0.038 0.000 1.066 458 D HN 0.007 nan 8.370 nan 0.000 0.501 459 K N 0.983 121.512 120.400 0.216 0.000 2.578 459 K HA 0.485 4.805 4.320 -0.000 0.000 0.250 459 K C -0.346 176.340 176.600 0.143 0.000 0.955 459 K CA -0.513 55.880 56.287 0.176 0.000 0.825 459 K CB 2.689 35.246 32.500 0.095 0.000 1.151 459 K HN -0.260 nan 8.250 nan 0.000 0.432 460 R N 1.247 121.821 120.500 0.124 0.000 2.628 460 R HA 0.382 4.722 4.340 -0.000 0.000 0.288 460 R C -0.806 175.465 176.300 -0.050 0.000 0.980 460 R CA -0.818 55.271 56.100 -0.017 0.000 0.891 460 R CB 2.366 32.553 30.300 -0.190 0.000 1.188 460 R HN 0.465 nan 8.270 nan 0.000 0.450 461 T N 3.637 118.152 114.554 -0.065 0.000 2.806 461 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 461 T C 0.233 174.893 174.700 -0.066 0.000 0.966 461 T CA -0.522 61.539 62.100 -0.065 0.000 1.060 461 T CB 0.835 69.667 68.868 -0.059 0.000 0.927 461 T HN 0.164 nan 8.240 nan 0.000 0.485 462 L N 2.018 123.204 121.223 -0.063 0.000 2.334 462 L HA 0.847 5.187 4.340 -0.000 0.000 0.272 462 L C 0.058 177.011 176.870 0.139 0.000 1.020 462 L CA -1.115 53.733 54.840 0.014 0.000 0.812 462 L CB 1.617 43.636 42.059 -0.067 0.000 1.264 462 L HN 0.749 nan 8.230 nan 0.000 0.439 463 A N 1.257 124.247 122.820 0.283 0.000 2.486 463 A HA 0.631 4.951 4.320 -0.000 0.000 0.300 463 A C -1.574 176.267 177.584 0.428 0.000 1.048 463 A CA -0.444 51.765 52.037 0.287 0.000 0.696 463 A CB 1.849 20.888 19.000 0.064 0.000 1.278 463 A HN 0.725 nan 8.150 nan 0.000 0.405 464 c N 3.271 122.092 118.600 0.367 0.000 2.505 464 c HA 0.687 5.257 4.570 -0.000 0.000 0.342 464 c C -1.460 172.846 174.090 0.360 0.000 1.121 464 c CA -0.558 55.933 56.329 0.271 0.000 1.306 464 c CB 0.249 42.686 42.510 -0.122 0.000 1.897 464 c HN 1.133 nan 8.230 nan 0.000 0.446 465 L N 8.007 129.518 121.223 0.480 0.000 2.272 465 L HA 0.745 5.085 4.340 -0.000 0.000 0.289 465 L C -0.740 176.281 176.870 0.253 0.000 1.032 465 L CA -0.132 55.032 54.840 0.539 0.000 0.810 465 L CB 0.859 43.364 42.059 0.743 0.000 1.205 465 L HN 0.626 nan 8.230 nan 0.000 0.422 466 I N 6.061 126.727 120.570 0.160 0.000 2.382 466 I HA 0.423 4.593 4.170 -0.000 0.000 0.286 466 I C -0.267 175.990 176.117 0.233 0.000 1.002 466 I CA -0.474 60.843 61.300 0.028 0.000 1.135 466 I CB 1.477 39.378 38.000 -0.166 0.000 1.288 466 I HN 0.765 nan 8.210 nan 0.000 0.448 467 Q N 4.556 124.524 119.800 0.279 0.000 2.892 467 Q HA 0.509 4.849 4.340 -0.000 0.000 0.307 467 Q C -0.559 175.742 176.000 0.502 0.000 1.039 467 Q CA -1.047 55.045 55.803 0.482 0.000 0.792 467 Q CB 1.037 29.952 28.738 0.296 0.000 1.504 467 Q HN 0.470 nan 8.270 nan 0.000 0.487 468 N N 0.027 118.932 118.700 0.341 0.000 2.686 468 N HA -0.187 4.553 4.740 -0.000 0.000 0.261 468 N C -1.303 174.364 175.510 0.262 0.000 1.001 468 N CA 1.519 54.685 53.050 0.194 0.000 0.764 468 N CB -1.630 36.939 38.487 0.136 0.000 0.898 468 N HN 0.564 nan 8.380 nan 0.000 0.544 469 F N -1.627 118.403 119.950 0.134 0.000 2.640 469 F HA 0.865 5.392 4.527 -0.000 0.000 0.324 469 F C 0.076 176.077 175.800 0.335 0.000 1.077 469 F CA -1.450 56.628 58.000 0.131 0.000 0.965 469 F CB 1.590 40.663 39.000 0.123 0.000 1.351 469 F HN -0.004 nan 8.300 nan 0.000 0.487 470 M N -0.899 118.982 119.600 0.469 0.000 2.529 470 M HA 0.434 4.914 4.480 -0.000 0.000 0.291 470 M C -3.403 173.229 176.300 0.552 0.000 1.093 470 M CA -1.584 54.005 55.300 0.482 0.000 0.890 470 M CB 1.579 34.332 32.600 0.255 0.000 1.794 470 M HN 0.297 nan 8.290 nan 0.000 0.524 471 P HA -0.024 nan 4.420 nan 0.000 0.276 471 P C 0.081 177.494 177.300 0.188 0.000 1.264 471 P CA 0.298 63.573 63.100 0.292 0.000 0.815 471 P CB 0.274 32.068 31.700 0.156 0.000 1.121 472 E N -1.167 118.910 120.200 -0.205 0.000 2.478 472 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 472 E C -0.395 176.111 176.600 -0.157 0.000 1.045 472 E CA 0.165 56.218 56.400 -0.578 0.000 0.868 472 E CB -0.464 28.463 29.700 -1.287 0.000 0.885 472 E HN 0.264 nan 8.360 nan 0.000 0.505 473 D N 2.029 122.362 120.400 -0.112 0.000 2.346 473 D HA 0.171 4.811 4.640 -0.000 0.000 0.267 473 D C -0.507 175.709 176.300 -0.140 0.000 1.320 473 D CA 0.525 54.467 54.000 -0.098 0.000 0.951 473 D CB 0.698 41.460 40.800 -0.063 0.000 1.079 473 D HN 0.280 nan 8.370 nan 0.000 0.509 474 I N 0.753 121.284 120.570 -0.064 0.000 2.647 474 I HA 0.165 4.335 4.170 -0.000 0.000 0.295 474 I C -0.825 175.254 176.117 -0.062 0.000 1.078 474 I CA -0.540 60.707 61.300 -0.088 0.000 1.048 474 I CB 1.858 39.787 38.000 -0.118 0.000 1.239 474 I HN -0.032 nan 8.210 nan 0.000 0.421 475 S N 5.202 120.873 115.700 -0.048 0.000 2.594 475 S HA 0.493 4.963 4.470 -0.000 0.000 0.322 475 S C -0.516 174.040 174.600 -0.075 0.000 1.085 475 S CA -0.440 57.744 58.200 -0.026 0.000 1.116 475 S CB 1.203 64.444 63.200 0.068 0.000 0.979 475 S HN 0.335 nan 8.310 nan 0.000 0.465 476 V N 4.787 124.627 119.914 -0.124 0.000 2.997 476 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 476 V C 0.117 176.053 176.094 -0.263 0.000 1.066 476 V CA -0.350 61.814 62.300 -0.226 0.000 1.039 476 V CB 1.624 33.290 31.823 -0.262 0.000 1.081 476 V HN 0.957 nan 8.190 nan 0.000 0.467 477 Q N 1.043 120.613 119.800 -0.384 0.000 2.907 477 Q HA 0.445 4.785 4.340 -0.000 0.000 0.310 477 Q C -2.361 173.472 176.000 -0.278 0.000 0.861 477 Q CA -1.016 54.647 55.803 -0.232 0.000 0.769 477 Q CB 1.409 30.072 28.738 -0.126 0.000 1.465 477 Q HN 0.515 nan 8.270 nan 0.000 0.449 478 W N 0.208 121.483 121.300 -0.041 0.000 3.031 478 W HA 0.760 5.420 4.660 -0.000 0.000 0.337 478 W C -1.184 175.338 176.519 0.005 0.000 1.187 478 W CA -0.575 56.765 57.345 -0.008 0.000 1.166 478 W CB 1.732 31.209 29.460 0.027 0.000 1.437 478 W HN 0.529 nan 8.180 nan 0.000 0.551 479 L N 1.471 122.864 121.223 0.283 0.000 2.309 479 L HA 0.639 4.979 4.340 -0.000 0.000 0.261 479 L C -1.131 175.813 176.870 0.124 0.000 1.021 479 L CA -1.236 53.697 54.840 0.156 0.000 0.823 479 L CB 2.232 44.357 42.059 0.109 0.000 1.366 479 L HN 0.486 nan 8.230 nan 0.000 0.423 480 H N 1.666 120.682 119.070 -0.090 0.000 3.243 480 H HA 0.175 4.731 4.556 -0.000 0.000 0.330 480 H C -0.492 174.761 175.328 -0.125 0.000 1.269 480 H CA -0.866 55.043 56.048 -0.230 0.000 1.632 480 H CB 0.474 29.971 29.762 -0.442 0.000 1.982 480 H HN 0.702 nan 8.280 nan 0.000 0.536 481 N N 3.984 122.545 118.700 -0.231 0.000 2.783 481 N HA -0.182 4.558 4.740 -0.000 0.000 0.247 481 N C -0.718 174.712 175.510 -0.133 0.000 1.089 481 N CA 0.812 53.719 53.050 -0.239 0.000 0.690 481 N CB -0.369 37.842 38.487 -0.459 0.000 0.991 481 N HN 0.817 nan 8.380 nan 0.000 0.552 482 E N -3.014 117.152 120.200 -0.058 0.000 3.070 482 E HA -0.187 4.163 4.350 -0.000 0.000 0.285 482 E C -0.957 175.633 176.600 -0.017 0.000 0.972 482 E CA 1.113 57.499 56.400 -0.023 0.000 0.915 482 E CB -1.607 28.078 29.700 -0.024 0.000 1.466 482 E HN 0.293 nan 8.360 nan 0.000 0.432 483 V N 1.505 121.408 119.914 -0.020 0.000 2.349 483 V HA 0.157 4.277 4.120 -0.000 0.000 0.284 483 V C 0.613 176.733 176.094 0.043 0.000 1.014 483 V CA -0.486 61.815 62.300 0.002 0.000 0.826 483 V CB 1.678 33.487 31.823 -0.024 0.000 1.009 483 V HN 0.151 nan 8.190 nan 0.000 0.431 484 Q N 5.234 125.068 119.800 0.056 0.000 2.359 484 Q HA 0.250 4.590 4.340 -0.000 0.000 0.249 484 Q C -0.084 175.957 176.000 0.069 0.000 1.181 484 Q CA -0.214 55.636 55.803 0.078 0.000 0.897 484 Q CB 0.232 29.021 28.738 0.084 0.000 1.424 484 Q HN 0.651 nan 8.270 nan 0.000 0.478 485 L N 4.931 126.207 121.223 0.089 0.000 2.517 485 L HA -0.036 4.304 4.340 -0.000 0.000 0.294 485 L C -1.790 175.102 176.870 0.037 0.000 1.264 485 L CA -1.086 53.791 54.840 0.061 0.000 0.839 485 L CB -0.323 41.772 42.059 0.060 0.000 1.098 485 L HN 0.550 nan 8.230 nan 0.000 0.525 486 P HA -0.014 nan 4.420 nan 0.000 0.267 486 P C 0.337 177.566 177.300 -0.119 0.000 1.209 486 P CA -0.080 62.990 63.100 -0.050 0.000 0.763 486 P CB 0.480 32.149 31.700 -0.052 0.000 0.816 487 D N 3.680 123.995 120.400 -0.142 0.000 2.149 487 D HA -0.231 4.409 4.640 -0.000 0.000 0.194 487 D C 1.396 177.455 176.300 -0.402 0.000 1.001 487 D CA 1.654 55.490 54.000 -0.272 0.000 0.849 487 D CB 0.099 40.801 40.800 -0.163 0.000 0.939 487 D HN 0.385 nan 8.370 nan 0.000 0.449 488 A N 0.266 122.951 122.820 -0.225 0.000 2.239 488 A HA -0.060 4.260 4.320 -0.000 0.000 0.209 488 A C 2.018 179.493 177.584 -0.181 0.000 1.171 488 A CA 0.307 52.236 52.037 -0.181 0.000 0.768 488 A CB -0.180 18.758 19.000 -0.104 0.000 0.790 488 A HN 0.088 nan 8.150 nan 0.000 0.478 489 R N 0.100 120.459 120.500 -0.235 0.000 2.140 489 R HA 0.042 4.381 4.340 -0.000 0.000 0.213 489 R C 0.449 176.681 176.300 -0.114 0.000 1.059 489 R CA 0.862 56.869 56.100 -0.155 0.000 1.000 489 R CB -0.189 30.039 30.300 -0.121 0.000 0.910 489 R HN 0.922 nan 8.270 nan 0.000 0.455 490 H N -2.298 116.767 119.070 -0.010 0.000 2.670 490 H HA 0.436 4.992 4.556 -0.000 0.000 0.361 490 H C -1.090 174.290 175.328 0.086 0.000 1.169 490 H CA -0.584 55.491 56.048 0.044 0.000 1.198 490 H CB 1.890 31.773 29.762 0.203 0.000 1.700 490 H HN -0.230 nan 8.280 nan 0.000 0.542 491 S N 1.293 117.181 115.700 0.312 0.000 2.474 491 S HA 0.315 4.785 4.470 -0.000 0.000 0.321 491 S C -0.908 173.857 174.600 0.274 0.000 1.080 491 S CA -0.470 57.867 58.200 0.229 0.000 1.106 491 S CB 0.538 63.814 63.200 0.126 0.000 0.984 491 S HN 0.687 nan 8.310 nan 0.000 0.464 492 T N 3.855 118.565 114.554 0.258 0.000 2.807 492 T HA 0.512 4.862 4.350 -0.000 0.000 0.279 492 T C 0.569 175.354 174.700 0.140 0.000 0.993 492 T CA -0.605 61.613 62.100 0.196 0.000 0.970 492 T CB 1.492 70.453 68.868 0.155 0.000 0.950 492 T HN 0.796 nan 8.240 nan 0.000 0.441 493 T N 1.773 116.415 114.554 0.146 0.000 2.771 493 T HA 0.391 4.741 4.350 -0.000 0.000 0.290 493 T C -0.117 174.608 174.700 0.042 0.000 1.005 493 T CA -0.845 61.315 62.100 0.101 0.000 0.944 493 T CB 0.501 69.447 68.868 0.130 0.000 1.147 493 T HN 0.288 nan 8.240 nan 0.000 0.534 494 Q N 0.961 120.759 119.800 -0.003 0.000 2.222 494 Q HA 0.436 4.776 4.340 -0.000 0.000 0.252 494 Q C -2.420 173.510 176.000 -0.117 0.000 0.926 494 Q CA -2.277 53.500 55.803 -0.044 0.000 0.899 494 Q CB 0.821 29.534 28.738 -0.042 0.000 1.250 494 Q HN 0.523 nan 8.270 nan 0.000 0.441 495 P HA 0.045 nan 4.420 nan 0.000 0.266 495 P C -0.638 176.518 177.300 -0.241 0.000 1.186 495 P CA 0.500 63.479 63.100 -0.202 0.000 0.767 495 P CB 0.584 32.100 31.700 -0.306 0.000 0.820 496 R N 1.422 121.715 120.500 -0.344 0.000 2.698 496 R HA 0.343 4.683 4.340 -0.000 0.000 0.275 496 R C -0.321 175.968 176.300 -0.018 0.000 1.001 496 R CA -0.976 54.959 56.100 -0.276 0.000 0.896 496 R CB 2.161 32.084 30.300 -0.629 0.000 1.218 496 R HN 0.374 nan 8.270 nan 0.000 0.462 497 K N 0.830 121.286 120.400 0.093 0.000 2.168 497 K HA 0.292 4.612 4.320 -0.000 0.000 0.258 497 K C 0.030 176.683 176.600 0.087 0.000 1.010 497 K CA -0.168 56.106 56.287 -0.022 0.000 0.929 497 K CB 0.947 33.391 32.500 -0.094 0.000 0.998 497 K HN 0.642 nan 8.250 nan 0.000 0.479 498 T N -2.460 112.081 114.554 -0.022 0.000 2.901 498 T HA 0.242 4.592 4.350 -0.000 0.000 0.293 498 T C 0.361 175.030 174.700 -0.051 0.000 1.084 498 T CA -1.101 61.007 62.100 0.014 0.000 1.008 498 T CB 1.532 70.415 68.868 0.025 0.000 1.170 498 T HN 0.531 nan 8.240 nan 0.000 0.509 499 K N 0.038 120.417 120.400 -0.036 0.000 2.665 499 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 499 K C 1.082 177.652 176.600 -0.049 0.000 1.021 499 K CA 0.280 56.543 56.287 -0.041 0.000 1.066 499 K CB -0.814 31.668 32.500 -0.029 0.000 0.849 499 K HN 0.827 nan 8.250 nan 0.000 0.500 500 G N -0.017 108.744 108.800 -0.064 0.000 3.969 500 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.291 500 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.291 500 G C 0.166 175.009 174.900 -0.096 0.000 1.016 500 G CA 0.152 45.215 45.100 -0.061 0.000 0.819 500 G HN 0.309 nan 8.290 nan 0.000 0.493 501 S N -2.977 112.639 115.700 -0.140 0.000 3.143 501 S HA -0.153 4.317 4.470 -0.000 0.000 0.291 501 S C 0.965 175.365 174.600 -0.333 0.000 1.294 501 S CA 1.294 59.370 58.200 -0.206 0.000 1.115 501 S CB -1.793 61.328 63.200 -0.131 0.000 1.318 501 S HN 1.622 nan 8.310 nan 0.000 0.685 502 G N -0.310 108.299 108.800 -0.318 0.000 2.568 502 G HA2 0.718 4.678 3.960 -0.000 0.000 0.313 502 G HA3 0.718 4.678 3.960 -0.000 0.000 0.313 502 G C -0.518 174.061 174.900 -0.535 0.000 1.227 502 G CA -1.161 43.704 45.100 -0.391 0.000 0.979 502 G HN 0.265 nan 8.290 nan 0.000 0.486 503 F N -0.782 118.893 119.950 -0.458 0.000 2.518 503 F HA 0.754 5.281 4.527 -0.000 0.000 0.338 503 F C -0.094 175.537 175.800 -0.281 0.000 1.065 503 F CA -0.684 57.008 58.000 -0.513 0.000 1.012 503 F CB 1.947 40.451 39.000 -0.828 0.000 1.297 503 F HN 0.487 nan 8.300 nan 0.000 0.489 504 F N -0.001 120.007 119.950 0.096 0.000 2.588 504 F HA 0.751 5.278 4.527 -0.000 0.000 0.314 504 F C -2.083 173.808 175.800 0.151 0.000 1.134 504 F CA -1.213 56.923 58.000 0.225 0.000 0.961 504 F CB 0.806 39.802 39.000 -0.006 0.000 1.239 504 F HN 0.407 nan 8.300 nan 0.000 0.448 505 V N 5.323 125.393 119.914 0.259 0.000 2.823 505 V HA 0.633 4.753 4.120 -0.000 0.000 0.312 505 V C -1.642 174.557 176.094 0.175 0.000 1.072 505 V CA -1.011 61.338 62.300 0.082 0.000 0.937 505 V CB 2.303 34.203 31.823 0.129 0.000 1.013 505 V HN 0.865 nan 8.190 nan 0.000 0.430 506 F N 3.344 123.408 119.950 0.191 0.000 2.492 506 F HA 0.697 5.224 4.527 -0.000 0.000 0.327 506 F C 0.370 176.250 175.800 0.135 0.000 1.079 506 F CA -0.511 57.600 58.000 0.185 0.000 0.967 506 F CB 2.320 41.444 39.000 0.206 0.000 1.169 506 F HN 0.527 nan 8.300 nan 0.000 0.472 507 S N 3.131 119.052 115.700 0.370 0.000 2.536 507 S HA 0.621 5.091 4.470 -0.000 0.000 0.287 507 S C -1.297 173.506 174.600 0.339 0.000 1.101 507 S CA -0.701 57.674 58.200 0.292 0.000 0.950 507 S CB 1.647 64.957 63.200 0.184 0.000 1.056 507 S HN 0.751 nan 8.310 nan 0.000 0.481 508 R N 3.194 123.886 120.500 0.321 0.000 2.532 508 R HA 0.663 5.003 4.340 -0.000 0.000 0.297 508 R C -2.119 174.275 176.300 0.156 0.000 0.984 508 R CA -0.719 55.510 56.100 0.213 0.000 0.884 508 R CB 1.298 31.656 30.300 0.096 0.000 1.182 508 R HN 0.508 nan 8.270 nan 0.000 0.442 509 L N 3.978 125.184 121.223 -0.029 0.000 2.454 509 L HA 0.386 4.726 4.340 -0.000 0.000 0.258 509 L C -0.772 175.973 176.870 -0.208 0.000 1.025 509 L CA -0.169 54.511 54.840 -0.266 0.000 0.901 509 L CB 1.407 42.875 42.059 -0.984 0.000 1.210 509 L HN 0.686 nan 8.230 nan 0.000 0.457 510 E N 2.036 122.174 120.200 -0.103 0.000 2.437 510 E HA 0.314 4.664 4.350 -0.000 0.000 0.263 510 E C -0.802 175.766 176.600 -0.054 0.000 1.030 510 E CA 0.179 56.540 56.400 -0.064 0.000 0.934 510 E CB 1.222 30.900 29.700 -0.036 0.000 0.943 510 E HN 0.414 nan 8.360 nan 0.000 0.444 511 V N 1.976 121.892 119.914 0.004 0.000 3.040 511 V HA 0.304 4.424 4.120 -0.000 0.000 0.312 511 V C -0.241 175.944 176.094 0.152 0.000 1.115 511 V CA -0.839 61.511 62.300 0.084 0.000 0.998 511 V CB 2.617 34.522 31.823 0.137 0.000 1.042 511 V HN 0.682 nan 8.190 nan 0.000 0.433 512 T N 2.137 116.778 114.554 0.145 0.000 2.824 512 T HA 0.331 4.681 4.350 -0.000 0.000 0.280 512 T C 0.967 175.640 174.700 -0.045 0.000 0.995 512 T CA -0.431 61.712 62.100 0.073 0.000 1.009 512 T CB 1.763 70.631 68.868 0.000 0.000 0.955 512 T HN 0.719 nan 8.240 nan 0.000 0.452 513 R N 2.345 122.624 120.500 -0.369 0.000 2.133 513 R HA -0.247 4.093 4.340 -0.000 0.000 0.245 513 R C 2.393 178.121 176.300 -0.953 0.000 1.137 513 R CA 2.245 57.517 56.100 -1.380 0.000 0.947 513 R CB -0.774 28.984 30.300 -0.903 0.000 0.865 513 R HN 0.789 nan 8.270 nan 0.000 0.437 514 A N 0.890 123.446 122.820 -0.440 0.000 1.940 514 A HA -0.286 4.034 4.320 -0.000 0.000 0.221 514 A C 1.964 179.462 177.584 -0.142 0.000 1.190 514 A CA 2.206 54.092 52.037 -0.252 0.000 0.647 514 A CB -0.674 18.249 19.000 -0.128 0.000 0.821 514 A HN 0.660 nan 8.150 nan 0.000 0.457 515 E N -1.567 118.613 120.200 -0.032 0.000 2.150 515 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 515 E C 1.736 178.571 176.600 0.393 0.000 0.985 515 E CA 1.357 57.878 56.400 0.200 0.000 0.814 515 E CB -0.256 29.551 29.700 0.177 0.000 0.752 515 E HN 1.068 nan 8.360 nan 0.000 0.466 516 W N 1.188 122.628 121.300 0.233 0.000 2.905 516 W HA 0.153 4.813 4.660 -0.000 0.000 0.251 516 W C 1.122 177.739 176.519 0.163 0.000 1.305 516 W CA 0.090 57.571 57.345 0.228 0.000 1.465 516 W CB -0.001 29.466 29.460 0.012 0.000 1.122 516 W HN -0.113 nan 8.180 nan 0.000 0.659 517 E N 0.576 120.777 120.200 0.002 0.000 2.250 517 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 517 E C 2.052 178.703 176.600 0.085 0.000 0.986 517 E CA 0.747 57.154 56.400 0.011 0.000 0.849 517 E CB -0.195 29.405 29.700 -0.166 0.000 0.797 517 E HN 0.476 nan 8.360 nan 0.000 0.482 518 Q N 1.080 120.946 119.800 0.110 0.000 2.167 518 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 518 Q C 0.369 176.449 176.000 0.134 0.000 0.970 518 Q CA 1.034 56.897 55.803 0.100 0.000 0.855 518 Q CB 0.384 29.186 28.738 0.107 0.000 0.911 518 Q HN -0.123 nan 8.270 nan 0.000 0.438 519 K N -1.768 118.792 120.400 0.267 0.000 2.703 519 K HA 0.060 4.380 4.320 -0.000 0.000 0.285 519 K C -1.214 175.662 176.600 0.461 0.000 1.014 519 K CA -0.358 56.100 56.287 0.285 0.000 0.858 519 K CB 1.066 33.678 32.500 0.187 0.000 1.467 519 K HN -0.171 nan 8.250 nan 0.000 0.383 520 D N 0.716 121.332 120.400 0.360 0.000 2.379 520 D HA -0.004 4.636 4.640 -0.000 0.000 0.218 520 D C -0.501 176.053 176.300 0.424 0.000 1.006 520 D CA 0.524 54.720 54.000 0.328 0.000 0.893 520 D CB 0.538 41.436 40.800 0.164 0.000 1.019 520 D HN 0.424 nan 8.370 nan 0.000 0.503 521 E N 0.806 121.232 120.200 0.376 0.000 2.463 521 E HA 0.002 4.352 4.350 -0.000 0.000 0.248 521 E C -0.820 176.114 176.600 0.556 0.000 1.106 521 E CA 0.313 56.928 56.400 0.358 0.000 0.946 521 E CB 0.175 30.002 29.700 0.212 0.000 0.971 521 E HN -0.076 nan 8.360 nan 0.000 0.478 522 F N 3.604 123.658 119.950 0.175 0.000 2.467 522 F HA 0.434 4.961 4.527 -0.000 0.000 0.336 522 F C 0.280 176.221 175.800 0.234 0.000 1.123 522 F CA -0.827 57.303 58.000 0.217 0.000 0.964 522 F CB 0.960 40.056 39.000 0.159 0.000 1.136 522 F HN 0.225 nan 8.300 nan 0.000 0.447 523 I N 3.046 123.833 120.570 0.362 0.000 2.441 523 I HA 0.297 4.467 4.170 -0.000 0.000 0.295 523 I C -0.728 175.517 176.117 0.213 0.000 0.994 523 I CA -0.744 60.697 61.300 0.235 0.000 1.144 523 I CB 1.873 39.951 38.000 0.129 0.000 1.314 523 I HN 0.553 nan 8.210 nan 0.000 0.445 524 c N 7.642 126.198 118.600 -0.072 0.000 2.248 524 c HA 0.438 5.008 4.570 -0.000 0.000 0.320 524 c C 0.583 174.435 174.090 -0.396 0.000 1.065 524 c CA -0.615 55.361 56.329 -0.589 0.000 1.558 524 c CB -0.609 41.308 42.510 -0.988 0.000 1.787 524 c HN 0.899 nan 8.230 nan 0.000 0.426 525 R N 3.245 123.580 120.500 -0.275 0.000 2.738 525 R HA 0.674 5.014 4.340 -0.000 0.000 0.275 525 R C -0.207 175.964 176.300 -0.216 0.000 1.121 525 R CA 0.459 56.455 56.100 -0.173 0.000 1.207 525 R CB 0.702 30.960 30.300 -0.070 0.000 1.141 525 R HN 0.862 nan 8.270 nan 0.000 0.571 526 A N 1.379 124.119 122.820 -0.132 0.000 2.540 526 A HA 0.470 4.790 4.320 -0.000 0.000 0.297 526 A C -1.685 175.887 177.584 -0.019 0.000 1.056 526 A CA -0.691 51.272 52.037 -0.124 0.000 0.700 526 A CB 1.818 20.709 19.000 -0.182 0.000 1.280 526 A HN 0.413 nan 8.150 nan 0.000 0.398 527 V N 2.701 122.636 119.914 0.036 0.000 2.409 527 V HA 0.563 4.683 4.120 -0.000 0.000 0.291 527 V C -0.328 175.889 176.094 0.206 0.000 1.020 527 V CA -0.216 62.182 62.300 0.164 0.000 0.848 527 V CB 1.193 33.158 31.823 0.235 0.000 0.990 527 V HN 1.044 nan 8.190 nan 0.000 0.430 528 H N 1.766 120.935 119.070 0.165 0.000 2.928 528 H HA 0.360 4.916 4.556 -0.000 0.000 0.371 528 H C 0.797 176.316 175.328 0.319 0.000 1.186 528 H CA -0.554 55.609 56.048 0.192 0.000 1.134 528 H CB 2.316 32.120 29.762 0.070 0.000 1.824 528 H HN 0.651 nan 8.280 nan 0.000 0.554 529 E N 2.118 122.698 120.200 0.633 0.000 2.338 529 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 529 E C 0.782 177.590 176.600 0.347 0.000 1.007 529 E CA 1.018 57.765 56.400 0.579 0.000 0.849 529 E CB 0.170 30.151 29.700 0.469 0.000 0.774 529 E HN 0.595 nan 8.360 nan 0.000 0.506 530 A N 1.623 124.682 122.820 0.398 0.000 2.353 530 A HA 0.486 4.806 4.320 -0.000 0.000 0.218 530 A C 0.974 178.556 177.584 -0.004 0.000 1.760 530 A CA 0.437 52.526 52.037 0.088 0.000 0.638 530 A CB -1.124 17.824 19.000 -0.086 0.000 1.280 530 A HN 0.333 nan 8.150 nan 0.000 0.511 531 A N -0.157 122.631 122.820 -0.053 0.000 2.354 531 A HA 0.154 4.474 4.320 -0.000 0.000 0.290 531 A C 0.527 178.076 177.584 -0.058 0.000 1.037 531 A CA 1.075 53.079 52.037 -0.056 0.000 1.257 531 A CB -0.648 18.323 19.000 -0.048 0.000 0.757 531 A HN 0.719 nan 8.150 nan 0.000 0.335 532 S N 2.853 118.521 115.700 -0.053 0.000 2.681 532 S HA 0.752 5.222 4.470 -0.000 0.000 0.299 532 S C -1.206 173.365 174.600 -0.048 0.000 1.113 532 S CA -0.294 57.873 58.200 -0.055 0.000 1.013 532 S CB 1.512 64.687 63.200 -0.042 0.000 1.076 532 S HN 0.822 nan 8.310 nan 0.000 0.534 533 P HA 0.153 nan 4.420 nan 0.000 0.268 533 P C 0.353 177.610 177.300 -0.073 0.000 1.248 533 P CA 0.156 63.224 63.100 -0.053 0.000 0.851 533 P CB 0.240 31.918 31.700 -0.037 0.000 1.238 534 S N -0.840 114.817 115.700 -0.072 0.000 2.582 534 S HA 0.182 4.652 4.470 -0.000 0.000 0.234 534 S C 0.659 175.182 174.600 -0.128 0.000 0.961 534 S CA -0.326 57.824 58.200 -0.084 0.000 0.953 534 S CB -0.279 62.894 63.200 -0.044 0.000 0.800 534 S HN -0.006 nan 8.310 nan 0.000 0.471 535 Q N -0.190 119.513 119.800 -0.162 0.000 2.406 535 Q HA -0.151 4.189 4.340 -0.000 0.000 0.236 535 Q C -0.198 175.774 176.000 -0.048 0.000 0.799 535 Q CA 1.494 57.171 55.803 -0.210 0.000 1.286 535 Q CB -2.422 25.936 28.738 -0.633 0.000 1.615 535 Q HN 0.645 nan 8.270 nan 0.000 0.621 536 T N -0.771 113.766 114.554 -0.028 0.000 2.950 536 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 536 T C -0.596 174.090 174.700 -0.022 0.000 1.035 536 T CA -0.535 61.568 62.100 0.005 0.000 1.028 536 T CB 2.274 71.148 68.868 0.011 0.000 1.109 536 T HN -0.029 nan 8.240 nan 0.000 0.514 537 V N 2.490 122.383 119.914 -0.035 0.000 2.775 537 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 537 V C -1.156 174.884 176.094 -0.089 0.000 1.226 537 V CA -0.853 61.407 62.300 -0.067 0.000 0.934 537 V CB 1.855 33.624 31.823 -0.090 0.000 1.056 537 V HN 0.978 nan 8.190 nan 0.000 0.436 538 Q N 3.846 123.597 119.800 -0.082 0.000 2.495 538 Q HA 0.921 5.261 4.340 -0.000 0.000 0.287 538 Q C -1.091 174.858 176.000 -0.084 0.000 1.078 538 Q CA -1.319 54.429 55.803 -0.091 0.000 0.793 538 Q CB 3.355 32.061 28.738 -0.053 0.000 1.459 538 Q HN 0.521 nan 8.270 nan 0.000 0.422 539 R N 0.289 120.738 120.500 -0.086 0.000 2.515 539 R HA 0.660 5.000 4.340 -0.000 0.000 0.291 539 R C -1.390 174.901 176.300 -0.015 0.000 1.046 539 R CA 0.055 56.117 56.100 -0.063 0.000 0.914 539 R CB 2.093 32.333 30.300 -0.100 0.000 1.191 539 R HN 0.874 nan 8.270 nan 0.000 0.435 540 A N 2.551 125.380 122.820 0.015 0.000 2.327 540 A HA 0.653 4.973 4.320 -0.000 0.000 0.255 540 A C -0.531 177.089 177.584 0.060 0.000 1.099 540 A CA -0.185 51.892 52.037 0.067 0.000 0.801 540 A CB 0.929 19.968 19.000 0.065 0.000 1.062 540 A HN 0.618 nan 8.150 nan 0.000 0.496 541 V N -0.728 119.253 119.914 0.112 0.000 3.230 541 V HA 0.798 4.918 4.120 -0.000 0.000 0.302 541 V C -1.072 175.047 176.094 0.042 0.000 1.421 541 V CA 0.603 62.937 62.300 0.057 0.000 1.065 541 V CB 2.221 34.099 31.823 0.090 0.000 1.097 541 V HN 2.354 nan 8.190 nan 0.000 0.460 542 S N 0.051 115.707 115.700 -0.072 0.000 2.744 542 S HA 0.469 4.939 4.470 -0.000 0.000 0.284 542 S C -1.347 173.120 174.600 -0.221 0.000 0.979 542 S CA -0.274 57.831 58.200 -0.160 0.000 0.870 542 S CB 0.312 63.488 63.200 -0.039 0.000 1.094 542 S HN 1.607 nan 8.310 nan 0.000 0.458 543 V N 2.390 122.096 119.914 -0.346 0.000 2.785 543 V HA 0.654 4.774 4.120 -0.000 0.000 0.300 543 V C 0.744 176.692 176.094 -0.243 0.000 1.062 543 V CA -0.500 61.579 62.300 -0.370 0.000 1.029 543 V CB 0.269 31.689 31.823 -0.672 0.000 1.024 543 V HN 1.129 nan 8.190 nan 0.000 0.477 544 N N 0.000 118.592 118.700 -0.180 0.000 1.763 544 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 544 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 544 N CB 0.000 38.440 38.487 -0.078 0.000 1.341 544 N HN 0.000 nan 8.380 nan 0.000 0.667