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 1qku_1_B DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLECAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKCVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFLS STLKSLEEKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKCKNV VPLYDLLLEM LDAHRLH 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 304 N HA 0.000 nan 4.740 nan 0.000 0.220 304 N C 0.000 175.525 175.510 0.026 0.000 1.280 304 N CA 0.000 53.062 53.050 0.021 0.000 0.885 304 N CB 0.000 38.519 38.487 0.053 0.000 1.341 305 S N 0.695 116.429 115.700 0.058 0.000 2.536 305 S HA 0.380 4.850 4.470 0.000 0.000 0.271 305 S C 0.078 174.706 174.600 0.048 0.000 1.134 305 S CA -0.558 57.687 58.200 0.075 0.000 0.897 305 S CB 2.308 65.642 63.200 0.224 0.000 1.094 305 S HN 0.362 nan 8.310 nan 0.000 0.473 306 L N 2.375 123.617 121.223 0.031 0.000 2.834 306 L HA 0.114 4.454 4.340 0.000 0.000 0.252 306 L C 1.285 178.165 176.870 0.017 0.000 1.152 306 L CA 0.894 55.744 54.840 0.016 0.000 0.898 306 L CB -0.527 41.536 42.059 0.007 0.000 1.078 306 L HN 0.821 nan 8.230 nan 0.000 0.439 307 A N -0.841 121.997 122.820 0.031 0.000 1.983 307 A HA 0.144 4.464 4.320 0.000 0.000 0.207 307 A C 1.624 179.208 177.584 -0.001 0.000 1.412 307 A CA 0.091 52.136 52.037 0.014 0.000 0.750 307 A CB -0.384 18.628 19.000 0.021 0.000 1.047 307 A HN 0.322 nan 8.150 nan 0.000 0.504 308 L N 1.716 122.944 121.223 0.008 0.000 2.447 308 L HA -0.142 4.198 4.340 0.000 0.000 0.225 308 L C 2.554 179.424 176.870 0.001 0.000 1.148 308 L CA 1.881 56.721 54.840 -0.001 0.000 0.808 308 L CB -0.409 41.656 42.059 0.011 0.000 0.928 308 L HN 0.587 nan 8.230 nan 0.000 0.448 309 S N -1.973 113.729 115.700 0.003 0.000 2.486 309 S HA 0.121 4.591 4.470 0.000 0.000 0.220 309 S C 0.895 175.491 174.600 -0.006 0.000 1.011 309 S CA -0.373 57.827 58.200 0.001 0.000 0.921 309 S CB -0.366 62.836 63.200 0.003 0.000 0.785 309 S HN 0.200 nan 8.310 nan 0.000 0.517 310 L N 3.482 124.698 121.223 -0.011 0.000 2.573 310 L HA 0.079 4.419 4.340 0.000 0.000 0.290 310 L C 1.081 177.934 176.870 -0.028 0.000 1.247 310 L CA 0.139 54.967 54.840 -0.021 0.000 0.876 310 L CB 0.111 42.154 42.059 -0.026 0.000 1.123 310 L HN 0.420 nan 8.230 nan 0.000 0.505 311 T N -0.030 114.503 114.554 -0.035 0.000 2.899 311 T HA 0.287 4.637 4.350 0.000 0.000 0.295 311 T C 1.226 175.873 174.700 -0.088 0.000 1.033 311 T CA -0.309 61.763 62.100 -0.048 0.000 1.084 311 T CB 1.499 70.340 68.868 -0.045 0.000 0.979 311 T HN 0.670 nan 8.240 nan 0.000 0.532 312 A N 1.697 124.439 122.820 -0.130 0.000 2.042 312 A HA -0.146 4.174 4.320 0.000 0.000 0.222 312 A C 2.001 179.430 177.584 -0.258 0.000 1.167 312 A CA 1.847 53.755 52.037 -0.214 0.000 0.649 312 A CB -0.783 18.001 19.000 -0.360 0.000 0.809 312 A HN 0.935 nan 8.150 nan 0.000 0.457 313 D N -0.716 119.541 120.400 -0.238 0.000 2.120 313 D HA -0.098 4.542 4.640 0.000 0.000 0.202 313 D C 2.185 178.429 176.300 -0.093 0.000 0.972 313 D CA 1.282 55.181 54.000 -0.168 0.000 0.837 313 D CB -0.496 40.230 40.800 -0.124 0.000 0.989 313 D HN 0.629 nan 8.370 nan 0.000 0.469 314 Q N 0.196 119.953 119.800 -0.071 0.000 2.096 314 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 314 Q C 2.147 178.119 176.000 -0.047 0.000 0.982 314 Q CA 1.201 56.977 55.803 -0.046 0.000 0.850 314 Q CB -0.218 28.498 28.738 -0.035 0.000 0.901 314 Q HN 0.137 nan 8.270 nan 0.000 0.422 315 M N 0.648 120.213 119.600 -0.059 0.000 2.103 315 M HA -0.206 4.274 4.480 0.000 0.000 0.255 315 M C 1.864 178.133 176.300 -0.051 0.000 1.074 315 M CA 1.702 56.969 55.300 -0.055 0.000 1.090 315 M CB -0.597 31.964 32.600 -0.065 0.000 1.325 315 M HN 0.044 nan 8.290 nan 0.000 0.403 316 V N 0.278 120.157 119.914 -0.059 0.000 2.216 316 V HA -0.283 3.837 4.120 0.000 0.000 0.242 316 V C 2.342 178.420 176.094 -0.026 0.000 1.042 316 V CA 2.411 64.684 62.300 -0.046 0.000 0.991 316 V CB -1.639 30.154 31.823 -0.051 0.000 0.633 316 V HN 0.758 nan 8.190 nan 0.000 0.449 317 S N 0.939 116.626 115.700 -0.022 0.000 2.484 317 S HA -0.192 4.278 4.470 0.000 0.000 0.250 317 S C 1.825 176.424 174.600 -0.003 0.000 0.995 317 S CA 1.401 59.597 58.200 -0.007 0.000 0.967 317 S CB -0.660 62.535 63.200 -0.008 0.000 0.752 317 S HN 0.641 nan 8.310 nan 0.000 0.517 318 A N 2.374 125.187 122.820 -0.013 0.000 1.835 318 A HA 0.292 4.612 4.320 0.000 0.000 0.213 318 A C 2.235 179.816 177.584 -0.004 0.000 1.210 318 A CA 1.027 53.056 52.037 -0.014 0.000 0.605 318 A CB -0.812 18.171 19.000 -0.029 0.000 0.860 318 A HN 0.481 nan 8.150 nan 0.000 0.447 319 L N -0.840 120.379 121.223 -0.007 0.000 2.131 319 L HA -0.148 4.192 4.340 0.000 0.000 0.210 319 L C 2.525 179.435 176.870 0.067 0.000 1.092 319 L CA 0.844 55.700 54.840 0.028 0.000 0.759 319 L CB -0.555 41.508 42.059 0.006 0.000 0.903 319 L HN 0.362 nan 8.230 nan 0.000 0.435 320 L N 0.044 121.287 121.223 0.034 0.000 2.072 320 L HA -0.196 4.144 4.340 0.000 0.000 0.205 320 L C 2.208 179.114 176.870 0.059 0.000 1.079 320 L CA 1.638 56.504 54.840 0.042 0.000 0.752 320 L CB -0.362 41.713 42.059 0.026 0.000 0.906 320 L HN 0.209 nan 8.230 nan 0.000 0.436 321 D N -0.786 119.643 120.400 0.049 0.000 2.224 321 D HA -0.107 4.533 4.640 0.000 0.000 0.205 321 D C 2.111 178.457 176.300 0.076 0.000 0.965 321 D CA 1.062 55.093 54.000 0.052 0.000 0.852 321 D CB 0.222 41.042 40.800 0.033 0.000 0.947 321 D HN 0.346 nan 8.370 nan 0.000 0.494 322 A N 0.646 123.521 122.820 0.092 0.000 1.933 322 A HA -0.115 4.205 4.320 0.000 0.000 0.218 322 A C 1.137 178.888 177.584 0.279 0.000 1.175 322 A CA 0.603 52.729 52.037 0.148 0.000 0.628 322 A CB -0.463 18.597 19.000 0.100 0.000 0.814 322 A HN 0.146 nan 8.150 nan 0.000 0.444 323 E N 0.785 121.122 120.200 0.228 0.000 2.892 323 E HA -0.035 4.315 4.350 0.000 0.000 0.273 323 E C -2.013 174.659 176.600 0.121 0.000 0.921 323 E CA -0.220 56.266 56.400 0.143 0.000 0.968 323 E CB 0.180 29.927 29.700 0.079 0.000 0.941 323 E HN 0.443 nan 8.360 nan 0.000 0.492 324 P HA 0.319 nan 4.420 nan 0.000 0.278 324 P C -2.455 174.840 177.300 -0.008 0.000 1.266 324 P CA -1.307 61.829 63.100 0.061 0.000 0.807 324 P CB 0.104 31.823 31.700 0.033 0.000 1.094 325 P HA 0.282 nan 4.420 nan 0.000 0.274 325 P C 0.208 177.418 177.300 -0.150 0.000 1.231 325 P CA -0.150 62.900 63.100 -0.082 0.000 0.790 325 P CB 0.809 32.461 31.700 -0.081 0.000 0.951 326 I N 2.084 122.592 120.570 -0.103 0.000 3.771 326 I HA 0.001 4.171 4.170 0.000 0.000 0.327 326 I C 0.398 176.407 176.117 -0.180 0.000 1.435 326 I CA -0.806 60.407 61.300 -0.146 0.000 1.259 326 I CB -0.862 37.053 38.000 -0.141 0.000 1.292 326 I HN 0.207 nan 8.210 nan 0.000 0.429 327 L N -0.571 120.568 121.223 -0.140 0.000 2.931 327 L HA -0.168 4.172 4.340 0.000 0.000 0.321 327 L C -0.554 176.306 176.870 -0.017 0.000 1.210 327 L CA 0.633 55.451 54.840 -0.036 0.000 0.856 327 L CB -1.365 40.639 42.059 -0.091 0.000 1.164 327 L HN 0.052 nan 8.230 nan 0.000 0.527 328 Y N 1.341 121.639 120.300 -0.005 0.000 2.309 328 Y HA 0.447 4.997 4.550 0.000 0.000 0.327 328 Y C 1.067 176.994 175.900 0.045 0.000 1.172 328 Y CA 0.068 58.184 58.100 0.027 0.000 1.280 328 Y CB 1.224 39.706 38.460 0.037 0.000 1.234 328 Y HN 0.884 nan 8.280 nan 0.000 0.512 329 S N 2.243 118.063 115.700 0.200 0.000 2.499 329 S HA 0.315 4.785 4.470 0.000 0.000 0.279 329 S C -0.664 174.063 174.600 0.211 0.000 1.219 329 S CA -1.175 57.124 58.200 0.165 0.000 1.062 329 S CB 0.236 63.508 63.200 0.120 0.000 0.978 329 S HN 0.569 nan 8.310 nan 0.000 0.489 330 E N 3.129 123.433 120.200 0.173 0.000 2.417 330 E HA 0.334 4.684 4.350 0.000 0.000 0.261 330 E C -0.791 175.963 176.600 0.256 0.000 1.000 330 E CA -0.076 56.425 56.400 0.169 0.000 0.919 330 E CB -0.056 29.718 29.700 0.123 0.000 0.955 330 E HN 0.705 nan 8.360 nan 0.000 0.455 331 Y N 1.695 122.028 120.300 0.056 0.000 2.380 331 Y HA 0.215 4.765 4.550 0.000 0.000 0.320 331 Y C -2.467 173.441 175.900 0.014 0.000 1.272 331 Y CA -1.482 56.641 58.100 0.038 0.000 1.165 331 Y CB 1.333 39.835 38.460 0.070 0.000 1.319 331 Y HN 0.665 nan 8.280 nan 0.000 0.443 332 D N 6.474 126.509 120.400 -0.607 0.000 2.441 332 D HA 0.367 5.007 4.640 0.000 0.000 0.231 332 D C -2.679 173.095 176.300 -0.878 0.000 1.073 332 D CA -2.433 51.208 54.000 -0.599 0.000 0.850 332 D CB 2.039 42.672 40.800 -0.279 0.000 1.062 332 D HN 0.347 nan 8.370 nan 0.000 0.524 333 P HA -0.039 nan 4.420 nan 0.000 0.249 333 P C 0.359 177.493 177.300 -0.278 0.000 1.227 333 P CA 0.942 63.727 63.100 -0.525 0.000 0.753 333 P CB -0.160 31.415 31.700 -0.209 0.000 0.966 334 T N -3.071 111.310 114.554 -0.289 0.000 3.256 334 T HA 0.348 4.698 4.350 0.000 0.000 0.249 334 T C 0.243 174.839 174.700 -0.173 0.000 0.975 334 T CA -0.624 61.371 62.100 -0.176 0.000 1.011 334 T CB -0.101 68.684 68.868 -0.139 0.000 1.127 334 T HN -0.115 nan 8.240 nan 0.000 0.543 335 R N 2.136 122.511 120.500 -0.207 0.000 2.725 335 R HA 0.274 4.614 4.340 0.000 0.000 0.276 335 R C -3.230 172.928 176.300 -0.237 0.000 1.189 335 R CA -1.028 54.962 56.100 -0.184 0.000 1.083 335 R CB 1.634 31.826 30.300 -0.181 0.000 1.262 335 R HN 0.236 nan 8.270 nan 0.000 0.415 336 P HA 0.129 nan 4.420 nan 0.000 0.268 336 P C -0.379 176.854 177.300 -0.112 0.000 1.204 336 P CA -0.041 62.996 63.100 -0.106 0.000 0.768 336 P CB 0.305 31.992 31.700 -0.021 0.000 0.842 337 F N 1.507 121.487 119.950 0.051 0.000 2.529 337 F HA 0.107 4.634 4.527 0.000 0.000 0.365 337 F C 1.610 177.417 175.800 0.012 0.000 1.102 337 F CA 0.685 58.705 58.000 0.035 0.000 1.271 337 F CB 0.493 39.500 39.000 0.011 0.000 1.120 337 F HN 0.311 nan 8.300 nan 0.000 0.579 338 S N 1.816 117.641 115.700 0.208 0.000 2.566 338 S HA 0.283 4.753 4.470 0.000 0.000 0.298 338 S C 0.741 175.405 174.600 0.107 0.000 1.083 338 S CA -0.784 57.485 58.200 0.115 0.000 0.978 338 S CB 1.755 64.997 63.200 0.069 0.000 1.073 338 S HN 0.788 nan 8.310 nan 0.000 0.491 339 E N 2.006 122.241 120.200 0.059 0.000 2.095 339 E HA -0.310 4.040 4.350 0.000 0.000 0.212 339 E C 2.007 178.641 176.600 0.055 0.000 1.044 339 E CA 2.150 58.573 56.400 0.038 0.000 0.857 339 E CB -0.677 29.035 29.700 0.020 0.000 0.764 339 E HN 0.845 nan 8.360 nan 0.000 0.462 340 A N 0.396 123.248 122.820 0.054 0.000 1.858 340 A HA -0.206 4.114 4.320 0.000 0.000 0.216 340 A C 2.416 180.050 177.584 0.084 0.000 1.190 340 A CA 2.082 54.153 52.037 0.057 0.000 0.617 340 A CB -1.180 17.842 19.000 0.038 0.000 0.827 340 A HN 0.405 nan 8.150 nan 0.000 0.443 341 S N -0.868 114.892 115.700 0.100 0.000 2.378 341 S HA -0.311 4.159 4.470 0.000 0.000 0.229 341 S C 2.140 176.858 174.600 0.197 0.000 1.052 341 S CA 2.356 60.634 58.200 0.131 0.000 1.084 341 S CB -0.431 62.842 63.200 0.122 0.000 0.950 341 S HN 0.589 nan 8.310 nan 0.000 0.440 342 M N -0.125 119.632 119.600 0.261 0.000 2.156 342 M HA -0.028 4.452 4.480 0.000 0.000 0.264 342 M C 2.143 178.489 176.300 0.076 0.000 1.067 342 M CA 1.450 56.881 55.300 0.218 0.000 1.131 342 M CB -0.201 32.413 32.600 0.023 0.000 1.368 342 M HN 0.331 nan 8.290 nan 0.000 0.416 343 M N 0.214 119.859 119.600 0.074 0.000 2.073 343 M HA -0.159 4.321 4.480 0.000 0.000 0.258 343 M C 2.302 178.674 176.300 0.121 0.000 1.070 343 M CA 2.153 57.505 55.300 0.087 0.000 1.103 343 M CB -1.990 30.668 32.600 0.097 0.000 1.321 343 M HN 0.510 nan 8.290 nan 0.000 0.405 344 G N 0.247 109.125 108.800 0.130 0.000 2.440 344 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 344 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 344 G C 1.567 176.583 174.900 0.193 0.000 1.154 344 G CA 0.353 45.556 45.100 0.173 0.000 0.767 344 G HN 0.327 nan 8.290 nan 0.000 0.552 345 L N 0.323 121.635 121.223 0.150 0.000 2.012 345 L HA 0.009 4.349 4.340 0.000 0.000 0.210 345 L C 2.871 179.783 176.870 0.071 0.000 1.073 345 L CA 1.521 56.437 54.840 0.126 0.000 0.748 345 L CB -0.774 41.367 42.059 0.136 0.000 0.891 345 L HN 0.248 nan 8.230 nan 0.000 0.431 346 L N -0.741 120.502 121.223 0.032 0.000 2.007 346 L HA -0.198 4.142 4.340 0.000 0.000 0.205 346 L C 2.580 179.511 176.870 0.100 0.000 1.073 346 L CA 1.777 56.633 54.840 0.027 0.000 0.744 346 L CB -1.261 40.783 42.059 -0.025 0.000 0.898 346 L HN 0.333 nan 8.230 nan 0.000 0.435 347 T N -2.434 112.204 114.554 0.140 0.000 2.802 347 T HA -0.265 4.085 4.350 0.000 0.000 0.269 347 T C 1.514 176.212 174.700 -0.004 0.000 1.062 347 T CA 1.948 64.148 62.100 0.167 0.000 1.133 347 T CB -0.715 68.326 68.868 0.287 0.000 0.852 347 T HN 0.320 nan 8.240 nan 0.000 0.485 348 N N 0.860 119.565 118.700 0.008 0.000 2.106 348 N HA -0.036 4.704 4.740 0.000 0.000 0.188 348 N C 1.782 177.158 175.510 -0.223 0.000 1.029 348 N CA 1.041 53.919 53.050 -0.286 0.000 0.848 348 N CB -0.564 37.962 38.487 0.065 0.000 1.007 348 N HN 0.292 nan 8.380 nan 0.000 0.423 349 L N 0.608 121.807 121.223 -0.039 0.000 2.046 349 L HA 0.044 4.384 4.340 0.000 0.000 0.208 349 L C 2.167 179.038 176.870 0.002 0.000 1.077 349 L CA 1.937 56.781 54.840 0.007 0.000 0.747 349 L CB -1.265 40.839 42.059 0.075 0.000 0.896 349 L HN 0.293 nan 8.230 nan 0.000 0.432 350 A N -0.749 122.088 122.820 0.028 0.000 1.841 350 A HA -0.316 4.004 4.320 0.000 0.000 0.216 350 A C 2.220 179.812 177.584 0.014 0.000 1.199 350 A CA 2.056 54.141 52.037 0.080 0.000 0.621 350 A CB -1.253 17.846 19.000 0.165 0.000 0.835 350 A HN 0.621 nan 8.150 nan 0.000 0.445 351 D N -0.692 119.631 120.400 -0.129 0.000 2.133 351 D HA -0.220 4.420 4.640 0.000 0.000 0.192 351 D C 2.192 178.426 176.300 -0.110 0.000 1.001 351 D CA 1.683 55.567 54.000 -0.193 0.000 0.844 351 D CB -0.162 40.334 40.800 -0.506 0.000 0.944 351 D HN 0.462 nan 8.370 nan 0.000 0.447 352 R N 0.261 120.693 120.500 -0.114 0.000 2.070 352 R HA -0.114 4.226 4.340 0.000 0.000 0.233 352 R C 2.549 178.923 176.300 0.124 0.000 1.137 352 R CA 1.297 57.401 56.100 0.008 0.000 0.945 352 R CB -0.407 29.905 30.300 0.020 0.000 0.845 352 R HN 0.320 nan 8.270 nan 0.000 0.430 353 E N 0.639 120.893 120.200 0.090 0.000 2.171 353 E HA -0.230 4.120 4.350 0.000 0.000 0.197 353 E C 1.770 178.464 176.600 0.157 0.000 0.997 353 E CA 0.925 57.390 56.400 0.108 0.000 0.810 353 E CB 0.016 29.735 29.700 0.032 0.000 0.738 353 E HN 0.066 nan 8.360 nan 0.000 0.467 354 L N 0.027 121.321 121.223 0.118 0.000 2.265 354 L HA -0.145 4.195 4.340 0.000 0.000 0.215 354 L C 2.040 178.969 176.870 0.097 0.000 1.117 354 L CA 1.035 55.945 54.840 0.117 0.000 0.782 354 L CB -0.151 41.942 42.059 0.057 0.000 0.914 354 L HN 0.079 nan 8.230 nan 0.000 0.441 355 V N -1.579 118.388 119.914 0.087 0.000 2.453 355 V HA -0.249 3.871 4.120 0.000 0.000 0.247 355 V C 2.218 178.297 176.094 -0.025 0.000 1.048 355 V CA 1.551 63.850 62.300 -0.000 0.000 1.049 355 V CB -0.798 30.976 31.823 -0.082 0.000 0.672 355 V HN 0.488 nan 8.190 nan 0.000 0.457 356 H N -0.922 118.178 119.070 0.051 0.000 2.470 356 H HA 0.022 4.578 4.556 0.000 0.000 0.289 356 H C 2.070 177.466 175.328 0.113 0.000 1.033 356 H CA 1.478 57.568 56.048 0.069 0.000 1.331 356 H CB -0.200 29.592 29.762 0.049 0.000 1.414 356 H HN 0.291 nan 8.280 nan 0.000 0.545 357 M N 0.273 120.008 119.600 0.225 0.000 2.159 357 M HA -0.149 4.331 4.480 0.000 0.000 0.263 357 M C 1.564 178.029 176.300 0.275 0.000 1.063 357 M CA 1.627 57.069 55.300 0.238 0.000 1.110 357 M CB -0.074 32.632 32.600 0.176 0.000 1.374 357 M HN 0.263 nan 8.290 nan 0.000 0.411 358 I N 0.735 121.405 120.570 0.166 0.000 2.163 358 I HA -0.375 3.795 4.170 0.000 0.000 0.243 358 I C 1.871 178.034 176.117 0.078 0.000 1.085 358 I CA 1.934 63.299 61.300 0.108 0.000 1.347 358 I CB -0.824 37.217 38.000 0.069 0.000 1.044 358 I HN 0.480 nan 8.210 nan 0.000 0.408 359 N N -0.242 118.510 118.700 0.087 0.000 2.166 359 N HA -0.256 4.484 4.740 0.000 0.000 0.186 359 N C 1.738 177.298 175.510 0.083 0.000 1.019 359 N CA 1.316 54.406 53.050 0.066 0.000 0.856 359 N CB -0.286 38.236 38.487 0.058 0.000 0.993 359 N HN 0.424 nan 8.380 nan 0.000 0.426 360 W N 2.537 123.815 121.300 -0.035 0.000 2.333 360 W HA -0.190 4.470 4.660 -0.000 0.000 0.316 360 W C 2.456 178.885 176.519 -0.150 0.000 1.215 360 W CA 1.911 59.218 57.345 -0.065 0.000 1.278 360 W CB -0.642 28.784 29.460 -0.057 0.000 1.154 360 W HN 0.023 nan 8.180 nan 0.000 0.486 361 A N 0.971 123.554 122.820 -0.396 0.000 1.896 361 A HA -0.344 3.976 4.320 0.000 0.000 0.220 361 A C 1.900 178.976 177.584 -0.847 0.000 1.206 361 A CA 2.846 54.270 52.037 -1.021 0.000 0.647 361 A CB -1.112 17.392 19.000 -0.828 0.000 0.828 361 A HN 0.279 nan 8.150 nan 0.000 0.455 362 K N -0.392 119.812 120.400 -0.326 0.000 2.127 362 K HA -0.137 4.183 4.320 0.000 0.000 0.208 362 K C 2.045 178.577 176.600 -0.113 0.000 1.047 362 K CA 1.845 58.098 56.287 -0.057 0.000 0.927 362 K CB -0.300 32.202 32.500 0.003 0.000 0.716 362 K HN 0.587 nan 8.250 nan 0.000 0.450 363 R N -0.111 120.250 120.500 -0.232 0.000 2.236 363 R HA 0.060 4.400 4.340 0.000 0.000 0.208 363 R C 0.113 176.254 176.300 -0.265 0.000 1.036 363 R CA 0.061 56.044 56.100 -0.196 0.000 1.001 363 R CB 0.016 30.228 30.300 -0.146 0.000 0.896 363 R HN -0.073 nan 8.270 nan 0.000 0.464 364 V N 3.298 122.922 119.914 -0.482 0.000 2.763 364 V HA 0.031 4.151 4.120 0.000 0.000 0.306 364 V C -2.019 173.986 176.094 -0.148 0.000 1.059 364 V CA -1.270 60.775 62.300 -0.425 0.000 1.138 364 V CB 0.695 32.103 31.823 -0.692 0.000 0.940 364 V HN 0.020 nan 8.190 nan 0.000 0.489 365 P HA 0.239 nan 4.420 nan 0.000 0.268 365 P C 0.976 178.298 177.300 0.036 0.000 1.205 365 P CA 1.216 64.303 63.100 -0.021 0.000 0.771 365 P CB 0.686 32.365 31.700 -0.036 0.000 0.858 366 G N 1.932 110.787 108.800 0.091 0.000 2.302 366 G HA2 -0.399 3.562 3.960 0.000 0.000 0.263 366 G HA3 -0.399 3.562 3.960 0.000 0.000 0.263 366 G C 0.946 175.982 174.900 0.226 0.000 0.995 366 G CA 0.422 45.654 45.100 0.220 0.000 0.622 366 G HN 0.502 nan 8.290 nan 0.000 0.538 367 F N 1.962 121.910 119.950 -0.003 0.000 2.102 367 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 367 F C 2.719 178.501 175.800 -0.030 0.000 1.105 367 F CA 2.799 60.779 58.000 -0.033 0.000 1.239 367 F CB -0.271 38.651 39.000 -0.130 0.000 0.991 367 F HN 0.438 nan 8.300 nan 0.000 0.474 368 V N -2.671 117.253 119.914 0.016 0.000 3.305 368 V HA -0.111 4.009 4.120 0.000 0.000 0.269 368 V C 1.365 177.371 176.094 -0.146 0.000 1.157 368 V CA 1.625 63.878 62.300 -0.079 0.000 1.157 368 V CB -0.922 30.902 31.823 0.002 0.000 0.772 368 V HN 0.211 nan 8.190 nan 0.000 0.498 369 D N 0.758 121.075 120.400 -0.138 0.000 2.348 369 D HA 0.150 4.790 4.640 0.000 0.000 0.216 369 D C 1.019 177.133 176.300 -0.309 0.000 0.970 369 D CA 0.519 54.378 54.000 -0.235 0.000 0.889 369 D CB 0.187 40.780 40.800 -0.344 0.000 0.912 369 D HN 0.456 nan 8.370 nan 0.000 0.524 370 L N 0.509 121.555 121.223 -0.296 0.000 2.490 370 L HA 0.161 4.502 4.340 0.000 0.000 0.245 370 L C 1.055 177.749 176.870 -0.293 0.000 1.185 370 L CA -0.493 54.159 54.840 -0.312 0.000 0.813 370 L CB 0.359 42.186 42.059 -0.388 0.000 1.233 370 L HN -0.080 nan 8.230 nan 0.000 0.489 371 T N -2.016 112.363 114.554 -0.292 0.000 2.889 371 T HA 0.309 4.659 4.350 0.000 0.000 0.291 371 T C 1.336 175.904 174.700 -0.220 0.000 0.995 371 T CA -0.759 61.209 62.100 -0.221 0.000 1.092 371 T CB 0.931 69.688 68.868 -0.186 0.000 0.954 371 T HN 0.423 nan 8.240 nan 0.000 0.506 372 L N 0.895 122.007 121.223 -0.184 0.000 1.991 372 L HA -0.265 4.075 4.340 0.000 0.000 0.221 372 L C 2.721 179.482 176.870 -0.181 0.000 1.079 372 L CA 2.082 56.804 54.840 -0.196 0.000 0.778 372 L CB -0.967 40.955 42.059 -0.229 0.000 0.893 372 L HN 0.841 nan 8.230 nan 0.000 0.437 373 H N -0.733 118.278 119.070 -0.099 0.000 2.387 373 H HA -0.185 4.371 4.556 0.000 0.000 0.299 373 H C 1.985 177.269 175.328 -0.074 0.000 1.099 373 H CA 1.603 57.612 56.048 -0.065 0.000 1.315 373 H CB 0.014 29.738 29.762 -0.064 0.000 1.380 373 H HN 0.360 nan 8.280 nan 0.000 0.513 374 D N 0.061 120.396 120.400 -0.108 0.000 2.224 374 D HA -0.102 4.538 4.640 0.000 0.000 0.205 374 D C 1.870 178.099 176.300 -0.119 0.000 0.965 374 D CA 0.770 54.595 54.000 -0.292 0.000 0.852 374 D CB 0.047 40.366 40.800 -0.802 0.000 0.947 374 D HN 0.566 nan 8.370 nan 0.000 0.494 375 Q N 0.198 119.890 119.800 -0.180 0.000 2.049 375 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 375 Q C 2.454 178.599 176.000 0.241 0.000 0.971 375 Q CA 0.758 56.444 55.803 -0.195 0.000 0.833 375 Q CB 0.117 28.643 28.738 -0.353 0.000 0.896 375 Q HN 0.110 nan 8.270 nan 0.000 0.434 376 V N 0.853 120.867 119.914 0.167 0.000 2.287 376 V HA -0.307 3.813 4.120 0.000 0.000 0.248 376 V C 2.303 178.553 176.094 0.259 0.000 1.053 376 V CA 2.070 64.488 62.300 0.197 0.000 1.027 376 V CB -0.845 31.052 31.823 0.124 0.000 0.646 376 V HN 0.505 nan 8.190 nan 0.000 0.447 377 H N 0.434 119.603 119.070 0.164 0.000 2.265 377 H HA -0.165 4.391 4.556 0.000 0.000 0.295 377 H C 2.239 177.712 175.328 0.241 0.000 1.084 377 H CA 2.376 58.541 56.048 0.195 0.000 1.261 377 H CB -0.396 29.498 29.762 0.221 0.000 1.360 377 H HN 0.324 nan 8.280 nan 0.000 0.487 378 L N 0.037 121.592 121.223 0.554 0.000 1.971 378 L HA -0.247 4.093 4.340 0.000 0.000 0.215 378 L C 3.156 180.268 176.870 0.403 0.000 1.072 378 L CA 1.302 56.419 54.840 0.463 0.000 0.758 378 L CB -0.753 41.599 42.059 0.488 0.000 0.889 378 L HN 0.232 nan 8.230 nan 0.000 0.433 379 L N 0.029 121.499 121.223 0.411 0.000 1.978 379 L HA -0.279 4.061 4.340 0.000 0.000 0.218 379 L C 2.770 179.855 176.870 0.358 0.000 1.075 379 L CA 2.150 57.194 54.840 0.340 0.000 0.767 379 L CB -0.469 41.769 42.059 0.298 0.000 0.890 379 L HN 0.457 nan 8.230 nan 0.000 0.434 380 E N -1.546 118.839 120.200 0.309 0.000 2.482 380 E HA -0.203 4.147 4.350 0.000 0.000 0.196 380 E C 2.056 178.936 176.600 0.467 0.000 1.047 380 E CA 0.941 57.547 56.400 0.343 0.000 0.869 380 E CB -0.370 29.428 29.700 0.164 0.000 0.836 380 E HN 0.504 nan 8.360 nan 0.000 0.520 381 C N -0.090 119.412 119.300 0.338 0.000 2.634 381 C HA 0.457 4.917 4.460 0.000 0.000 0.268 381 C C 2.123 177.295 174.990 0.302 0.000 1.322 381 C CA 0.722 59.883 59.018 0.240 0.000 1.737 381 C CB -0.449 27.421 27.740 0.217 0.000 1.976 381 C HN 0.608 nan 8.230 nan 0.000 0.547 382 A N -0.064 122.939 122.820 0.306 0.000 2.456 382 A HA 0.199 4.519 4.320 0.000 0.000 0.237 382 A C 1.721 179.347 177.584 0.069 0.000 1.217 382 A CA 0.332 52.466 52.037 0.161 0.000 0.962 382 A CB -0.734 18.357 19.000 0.151 0.000 1.079 382 A HN 0.801 nan 8.150 nan 0.000 0.536 383 W N 0.243 121.627 121.300 0.139 0.000 2.277 383 W HA -0.336 4.324 4.660 0.000 0.000 0.327 383 W C 1.136 177.678 176.519 0.039 0.000 1.284 383 W CA 1.790 59.189 57.345 0.090 0.000 1.277 383 W CB -1.364 28.153 29.460 0.095 0.000 1.141 383 W HN 0.311 nan 8.180 nan 0.000 0.482 384 L N 1.871 122.183 121.223 -1.518 0.000 2.093 384 L HA -0.107 4.233 4.340 0.000 0.000 0.208 384 L C 2.694 179.219 176.870 -0.576 0.000 1.085 384 L CA 2.245 56.273 54.840 -1.354 0.000 0.755 384 L CB -0.982 40.085 42.059 -1.654 0.000 0.904 384 L HN 0.041 nan 8.230 nan 0.000 0.435 385 E N -0.406 119.561 120.200 -0.388 0.000 2.085 385 E HA -0.242 4.108 4.350 0.000 0.000 0.194 385 E C 2.247 178.751 176.600 -0.160 0.000 0.994 385 E CA 1.759 58.035 56.400 -0.206 0.000 0.801 385 E CB -0.209 29.431 29.700 -0.100 0.000 0.743 385 E HN 0.560 nan 8.360 nan 0.000 0.453 386 I N 0.954 121.442 120.570 -0.138 0.000 2.202 386 I HA -0.275 3.895 4.170 0.000 0.000 0.242 386 I C 2.429 178.456 176.117 -0.149 0.000 1.091 386 I CA 0.912 62.131 61.300 -0.135 0.000 1.368 386 I CB -0.254 37.682 38.000 -0.105 0.000 1.058 386 I HN 0.120 nan 8.210 nan 0.000 0.410 387 L N -0.152 120.984 121.223 -0.144 0.000 2.127 387 L HA -0.251 4.089 4.340 0.000 0.000 0.211 387 L C 2.558 179.327 176.870 -0.169 0.000 1.089 387 L CA 1.535 56.299 54.840 -0.128 0.000 0.757 387 L CB -0.272 41.728 42.059 -0.099 0.000 0.899 387 L HN 0.324 nan 8.230 nan 0.000 0.434 388 M N -1.370 118.116 119.600 -0.190 0.000 2.248 388 M HA -0.130 4.350 4.480 0.000 0.000 0.265 388 M C 2.260 178.491 176.300 -0.116 0.000 1.079 388 M CA 1.316 56.496 55.300 -0.199 0.000 1.150 388 M CB -0.103 32.362 32.600 -0.225 0.000 1.366 388 M HN 0.156 nan 8.290 nan 0.000 0.433 389 I N 0.497 121.048 120.570 -0.032 0.000 2.567 389 I HA -0.161 4.009 4.170 0.000 0.000 0.257 389 I C 1.949 178.255 176.117 0.315 0.000 1.184 389 I CA 1.132 62.523 61.300 0.152 0.000 1.451 389 I CB -0.162 37.942 38.000 0.174 0.000 1.089 389 I HN 0.274 nan 8.210 nan 0.000 0.441 390 G N 0.877 109.771 108.800 0.157 0.000 2.425 390 G HA2 -0.240 3.720 3.960 0.000 0.000 0.213 390 G HA3 -0.240 3.720 3.960 0.000 0.000 0.213 390 G C 1.460 176.364 174.900 0.007 0.000 1.201 390 G CA 0.587 45.793 45.100 0.178 0.000 0.799 390 G HN 0.360 nan 8.290 nan 0.000 0.534 391 L N 1.078 122.211 121.223 -0.150 0.000 1.997 391 L HA -0.142 4.198 4.340 0.000 0.000 0.216 391 L C 2.861 179.578 176.870 -0.255 0.000 1.074 391 L CA 1.796 56.442 54.840 -0.323 0.000 0.763 391 L CB -0.730 41.011 42.059 -0.529 0.000 0.890 391 L HN 0.083 nan 8.230 nan 0.000 0.434 392 V N -0.773 119.046 119.914 -0.158 0.000 2.392 392 V HA -0.333 3.787 4.120 0.000 0.000 0.249 392 V C 2.167 178.290 176.094 0.048 0.000 1.059 392 V CA 2.200 64.439 62.300 -0.100 0.000 1.051 392 V CB -0.892 30.855 31.823 -0.126 0.000 0.658 392 V HN 0.768 nan 8.190 nan 0.000 0.455 393 W N 1.072 122.295 121.300 -0.128 0.000 2.378 393 W HA -0.174 4.486 4.660 -0.000 0.000 0.313 393 W C 2.618 178.958 176.519 -0.297 0.000 1.197 393 W CA 1.514 58.683 57.345 -0.293 0.000 1.304 393 W CB -0.211 28.718 29.460 -0.885 0.000 1.148 393 W HN 0.149 nan 8.180 nan 0.000 0.494 394 R N 0.205 120.535 120.500 -0.284 0.000 2.127 394 R HA -0.120 4.221 4.340 0.000 0.000 0.238 394 R C 2.153 178.201 176.300 -0.421 0.000 1.134 394 R CA 1.813 57.675 56.100 -0.397 0.000 0.975 394 R CB -0.565 29.555 30.300 -0.300 0.000 0.865 394 R HN 0.034 nan 8.270 nan 0.000 0.447 395 S N 0.410 115.909 115.700 -0.334 0.000 2.603 395 S HA 0.057 4.527 4.470 0.000 0.000 0.220 395 S C 1.654 176.155 174.600 -0.166 0.000 0.967 395 S CA 0.163 58.193 58.200 -0.283 0.000 0.920 395 S CB 0.087 63.136 63.200 -0.252 0.000 0.773 395 S HN 0.205 nan 8.310 nan 0.000 0.529 396 M N 1.832 121.307 119.600 -0.209 0.000 2.226 396 M HA -0.237 4.243 4.480 0.000 0.000 0.257 396 M C 1.868 178.124 176.300 -0.074 0.000 1.070 396 M CA 1.878 57.084 55.300 -0.158 0.000 1.087 396 M CB -0.876 31.512 32.600 -0.354 0.000 1.278 396 M HN 0.400 nan 8.290 nan 0.000 0.426 397 E N -1.230 118.952 120.200 -0.031 0.000 2.347 397 E HA -0.135 4.215 4.350 0.000 0.000 0.196 397 E C -0.045 176.549 176.600 -0.010 0.000 1.008 397 E CA 0.549 56.943 56.400 -0.011 0.000 0.852 397 E CB -0.168 29.486 29.700 -0.076 0.000 0.783 397 E HN 0.611 nan 8.360 nan 0.000 0.505 398 H N 0.941 119.941 119.070 -0.116 0.000 2.482 398 H HA 0.183 4.739 4.556 0.000 0.000 0.231 398 H C -2.264 173.023 175.328 -0.068 0.000 1.612 398 H CA -3.081 52.918 56.048 -0.081 0.000 1.279 398 H CB -0.545 29.170 29.762 -0.079 0.000 1.562 398 H HN 0.066 nan 8.280 nan 0.000 0.553 399 P HA -0.018 nan 4.420 nan 0.000 0.266 399 P C 1.117 178.428 177.300 0.019 0.000 1.186 399 P CA 1.100 64.206 63.100 0.010 0.000 0.767 399 P CB 0.896 32.593 31.700 -0.006 0.000 0.820 400 G N 1.493 110.300 108.800 0.012 0.000 2.168 400 G HA2 -0.257 3.703 3.960 0.000 0.000 0.263 400 G HA3 -0.257 3.703 3.960 0.000 0.000 0.263 400 G C -0.089 174.829 174.900 0.031 0.000 0.977 400 G CA 0.487 45.600 45.100 0.022 0.000 0.659 400 G HN 0.662 nan 8.290 nan 0.000 0.533 401 K N -0.802 119.608 120.400 0.017 0.000 2.502 401 K HA 0.665 4.985 4.320 0.000 0.000 0.257 401 K C -0.582 175.980 176.600 -0.063 0.000 0.938 401 K CA -0.925 55.368 56.287 0.011 0.000 0.819 401 K CB 2.054 34.585 32.500 0.051 0.000 1.333 401 K HN 0.070 nan 8.250 nan 0.000 0.434 402 L N 3.227 124.393 121.223 -0.096 0.000 2.280 402 L HA 0.398 4.738 4.340 0.000 0.000 0.287 402 L C -0.207 176.584 176.870 -0.132 0.000 1.023 402 L CA -0.684 54.035 54.840 -0.202 0.000 0.819 402 L CB 1.062 42.930 42.059 -0.319 0.000 1.212 402 L HN 0.464 nan 8.230 nan 0.000 0.420 403 L N 3.641 124.706 121.223 -0.265 0.000 2.384 403 L HA 0.125 4.465 4.340 0.000 0.000 0.258 403 L C 0.791 177.521 176.870 -0.232 0.000 1.266 403 L CA -0.091 54.597 54.840 -0.253 0.000 1.162 403 L CB -0.098 41.697 42.059 -0.441 0.000 1.375 403 L HN 0.569 nan 8.230 nan 0.000 0.420 404 F N 2.175 121.986 119.950 -0.231 0.000 2.043 404 F HA -0.145 4.382 4.527 0.000 0.000 0.297 404 F C 1.555 177.245 175.800 -0.183 0.000 1.121 404 F CA 1.491 59.372 58.000 -0.199 0.000 1.199 404 F CB -0.228 38.663 39.000 -0.180 0.000 0.968 404 F HN 0.467 nan 8.300 nan 0.000 0.478 405 A N -1.880 120.949 122.820 0.016 0.000 2.515 405 A HA 0.553 4.873 4.320 0.000 0.000 0.296 405 A C -2.044 175.463 177.584 -0.128 0.000 1.094 405 A CA -1.217 50.763 52.037 -0.096 0.000 0.718 405 A CB 0.720 19.712 19.000 -0.014 0.000 1.307 405 A HN -0.093 nan 8.150 nan 0.000 0.408 406 P HA -0.134 nan 4.420 nan 0.000 0.219 406 P C 0.876 178.221 177.300 0.075 0.000 1.146 406 P CA 1.944 64.938 63.100 -0.177 0.000 0.808 406 P CB 0.118 31.563 31.700 -0.424 0.000 0.779 407 N N -1.546 117.266 118.700 0.186 0.000 2.405 407 N HA 0.005 4.745 4.740 0.000 0.000 0.175 407 N C 0.204 175.896 175.510 0.304 0.000 1.051 407 N CA 0.203 53.427 53.050 0.290 0.000 0.899 407 N CB -0.618 38.095 38.487 0.376 0.000 1.000 407 N HN -0.001 nan 8.380 nan 0.000 0.451 408 L N 1.401 122.739 121.223 0.191 0.000 2.295 408 L HA 0.509 4.849 4.340 0.000 0.000 0.281 408 L C -1.355 175.545 176.870 0.050 0.000 1.018 408 L CA -0.682 54.199 54.840 0.068 0.000 0.841 408 L CB 1.075 43.048 42.059 -0.142 0.000 1.218 408 L HN 0.119 nan 8.230 nan 0.000 0.424 409 L N 6.742 128.019 121.223 0.090 0.000 2.342 409 L HA 0.539 4.879 4.340 0.000 0.000 0.276 409 L C -1.140 175.775 176.870 0.075 0.000 0.997 409 L CA -0.280 54.602 54.840 0.070 0.000 0.838 409 L CB 1.485 43.592 42.059 0.081 0.000 1.224 409 L HN 0.608 nan 8.230 nan 0.000 0.416 410 L N 3.602 124.854 121.223 0.047 0.000 2.313 410 L HA 0.592 4.932 4.340 0.000 0.000 0.268 410 L C -0.452 176.468 176.870 0.083 0.000 1.010 410 L CA -0.825 54.035 54.840 0.033 0.000 0.814 410 L CB 2.157 44.184 42.059 -0.053 0.000 1.304 410 L HN 0.562 nan 8.230 nan 0.000 0.441 411 D N -0.756 119.711 120.400 0.112 0.000 2.533 411 D HA 0.235 4.875 4.640 0.000 0.000 0.247 411 D C 0.618 177.035 176.300 0.194 0.000 1.056 411 D CA -0.840 53.235 54.000 0.125 0.000 1.054 411 D CB 1.006 41.856 40.800 0.083 0.000 1.400 411 D HN 0.204 nan 8.370 nan 0.000 0.533 412 R N -0.237 120.359 120.500 0.159 0.000 2.154 412 R HA -0.169 4.171 4.340 0.000 0.000 0.248 412 R C 0.957 177.283 176.300 0.044 0.000 1.155 412 R CA 1.381 57.569 56.100 0.148 0.000 0.979 412 R CB -0.456 29.895 30.300 0.086 0.000 0.869 412 R HN 0.487 nan 8.270 nan 0.000 0.452 413 N N 0.617 119.331 118.700 0.023 0.000 2.092 413 N HA -0.133 4.607 4.740 0.000 0.000 0.189 413 N C 1.784 177.237 175.510 -0.095 0.000 1.040 413 N CA 1.075 54.109 53.050 -0.026 0.000 0.845 413 N CB -0.548 37.942 38.487 0.006 0.000 1.017 413 N HN 0.124 nan 8.380 nan 0.000 0.426 414 Q N 0.534 120.279 119.800 -0.092 0.000 2.197 414 Q HA -0.109 4.231 4.340 0.000 0.000 0.211 414 Q C 2.029 177.791 176.000 -0.398 0.000 0.993 414 Q CA 1.809 57.474 55.803 -0.231 0.000 0.883 414 Q CB -0.996 27.535 28.738 -0.345 0.000 0.916 414 Q HN 0.525 nan 8.270 nan 0.000 0.418 415 G N 0.493 108.977 108.800 -0.526 0.000 2.469 415 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 415 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 415 G C 1.044 175.588 174.900 -0.593 0.000 1.136 415 G CA 1.017 45.448 45.100 -1.114 0.000 0.759 415 G HN 0.339 nan 8.290 nan 0.000 0.562 416 K N -0.423 119.779 120.400 -0.329 0.000 2.442 416 K HA 0.005 4.325 4.320 0.000 0.000 0.198 416 K C 2.186 178.698 176.600 -0.145 0.000 1.042 416 K CA 0.459 56.632 56.287 -0.190 0.000 0.958 416 K CB -0.225 32.209 32.500 -0.109 0.000 0.766 416 K HN 0.315 nan 8.250 nan 0.000 0.474 417 C N 0.852 120.050 119.300 -0.170 0.000 2.437 417 C HA 0.014 4.474 4.460 0.000 0.000 0.283 417 C C 1.007 175.950 174.990 -0.078 0.000 1.424 417 C CA -0.024 58.940 59.018 -0.090 0.000 1.782 417 C CB -0.572 27.129 27.740 -0.065 0.000 1.833 417 C HN 0.052 nan 8.230 nan 0.000 0.532 418 V N 0.476 120.314 119.914 -0.126 0.000 2.680 418 V HA 0.268 4.388 4.120 0.000 0.000 0.309 418 V C -0.138 175.938 176.094 -0.029 0.000 1.052 418 V CA -0.808 61.457 62.300 -0.058 0.000 0.908 418 V CB 1.840 33.637 31.823 -0.044 0.000 1.001 418 V HN 0.263 nan 8.190 nan 0.000 0.431 419 E N 2.389 122.593 120.200 0.006 0.000 2.415 419 E HA 0.330 4.680 4.350 0.000 0.000 0.263 419 E C 1.331 177.972 176.600 0.069 0.000 0.995 419 E CA 1.023 57.427 56.400 0.007 0.000 0.915 419 E CB 0.491 30.179 29.700 -0.020 0.000 0.951 419 E HN 1.074 nan 8.360 nan 0.000 0.449 420 G N 4.300 113.131 108.800 0.052 0.000 2.270 420 G HA2 -0.418 3.542 3.960 0.000 0.000 0.268 420 G HA3 -0.418 3.542 3.960 0.000 0.000 0.268 420 G C 0.800 175.782 174.900 0.136 0.000 0.982 420 G CA 0.863 46.028 45.100 0.107 0.000 0.628 420 G HN 0.655 nan 8.290 nan 0.000 0.544 421 M N 0.900 120.553 119.600 0.088 0.000 2.149 421 M HA 0.049 4.529 4.480 0.000 0.000 0.261 421 M C 2.551 178.707 176.300 -0.240 0.000 1.064 421 M CA 2.564 57.773 55.300 -0.151 0.000 1.102 421 M CB -0.449 31.990 32.600 -0.268 0.000 1.369 421 M HN 0.345 nan 8.290 nan 0.000 0.408 422 V N 0.548 120.333 119.914 -0.215 0.000 2.215 422 V HA -0.356 3.764 4.120 0.000 0.000 0.249 422 V C 2.178 178.266 176.094 -0.010 0.000 1.054 422 V CA 2.456 64.657 62.300 -0.165 0.000 1.012 422 V CB -1.425 30.340 31.823 -0.097 0.000 0.639 422 V HN 0.452 nan 8.190 nan 0.000 0.448 423 E N 0.355 120.563 120.200 0.013 0.000 2.086 423 E HA -0.257 4.093 4.350 0.000 0.000 0.205 423 E C 1.929 178.573 176.600 0.073 0.000 1.027 423 E CA 2.151 58.580 56.400 0.048 0.000 0.830 423 E CB -0.605 29.122 29.700 0.046 0.000 0.751 423 E HN 0.631 nan 8.360 nan 0.000 0.456 424 I N -0.242 120.368 120.570 0.067 0.000 2.127 424 I HA -0.283 3.887 4.170 0.000 0.000 0.241 424 I C 1.986 178.198 176.117 0.159 0.000 1.075 424 I CA 1.071 62.414 61.300 0.072 0.000 1.334 424 I CB -0.345 37.675 38.000 0.033 0.000 1.040 424 I HN 0.037 nan 8.210 nan 0.000 0.405 425 F N 1.528 121.442 119.950 -0.059 0.000 2.087 425 F HA -0.318 4.209 4.527 -0.000 0.000 0.299 425 F C 2.404 178.183 175.800 -0.035 0.000 1.100 425 F CA 1.697 59.675 58.000 -0.038 0.000 1.226 425 F CB -0.944 38.037 39.000 -0.032 0.000 0.983 425 F HN 0.181 nan 8.300 nan 0.000 0.479 426 D N -0.370 120.141 120.400 0.184 0.000 2.104 426 D HA -0.211 4.429 4.640 0.000 0.000 0.194 426 D C 2.490 178.827 176.300 0.063 0.000 0.994 426 D CA 1.422 55.481 54.000 0.098 0.000 0.830 426 D CB -0.451 40.399 40.800 0.083 0.000 0.959 426 D HN 0.261 nan 8.370 nan 0.000 0.452 427 M N 0.045 119.686 119.600 0.068 0.000 2.149 427 M HA -0.153 4.327 4.480 0.000 0.000 0.261 427 M C 2.374 178.636 176.300 -0.064 0.000 1.064 427 M CA 1.033 56.374 55.300 0.069 0.000 1.102 427 M CB -0.255 32.378 32.600 0.055 0.000 1.369 427 M HN 0.021 nan 8.290 nan 0.000 0.408 428 L N -0.239 120.916 121.223 -0.113 0.000 2.093 428 L HA -0.177 4.163 4.340 0.000 0.000 0.208 428 L C 2.308 179.073 176.870 -0.174 0.000 1.085 428 L CA 0.870 55.589 54.840 -0.203 0.000 0.755 428 L CB -0.372 41.532 42.059 -0.258 0.000 0.904 428 L HN 0.308 nan 8.230 nan 0.000 0.435 429 L N -0.822 120.338 121.223 -0.105 0.000 2.093 429 L HA -0.153 4.187 4.340 0.000 0.000 0.208 429 L C 2.824 179.661 176.870 -0.056 0.000 1.085 429 L CA 1.001 55.794 54.840 -0.078 0.000 0.755 429 L CB -0.598 41.446 42.059 -0.026 0.000 0.904 429 L HN 0.224 nan 8.230 nan 0.000 0.435 430 A N -0.382 122.427 122.820 -0.019 0.000 1.877 430 A HA -0.208 4.112 4.320 0.000 0.000 0.216 430 A C 2.356 179.922 177.584 -0.030 0.000 1.186 430 A CA 2.424 54.467 52.037 0.010 0.000 0.620 430 A CB -0.956 18.093 19.000 0.081 0.000 0.822 430 A HN 0.366 nan 8.150 nan 0.000 0.443 431 T N -0.504 114.003 114.554 -0.079 0.000 2.777 431 T HA -0.136 4.214 4.350 0.000 0.000 0.266 431 T C 2.287 176.765 174.700 -0.371 0.000 1.040 431 T CA 1.682 63.633 62.100 -0.247 0.000 1.141 431 T CB -0.396 68.247 68.868 -0.376 0.000 0.868 431 T HN 0.581 nan 8.240 nan 0.000 0.444 432 S N 0.922 116.469 115.700 -0.254 0.000 2.359 432 S HA -0.196 4.275 4.470 0.000 0.000 0.223 432 S C 2.359 176.919 174.600 -0.066 0.000 1.039 432 S CA 2.167 60.269 58.200 -0.164 0.000 1.042 432 S CB -0.754 62.363 63.200 -0.137 0.000 0.915 432 S HN 0.447 nan 8.310 nan 0.000 0.439 433 S N 0.924 116.591 115.700 -0.054 0.000 2.353 433 S HA -0.171 4.299 4.470 0.000 0.000 0.222 433 S C 2.074 176.691 174.600 0.029 0.000 1.035 433 S CA 1.868 60.064 58.200 -0.008 0.000 1.025 433 S CB -0.706 62.489 63.200 -0.009 0.000 0.902 433 S HN 0.592 nan 8.310 nan 0.000 0.440 434 R N 0.666 121.171 120.500 0.008 0.000 2.119 434 R HA -0.068 4.272 4.340 0.000 0.000 0.246 434 R C 2.008 178.424 176.300 0.193 0.000 1.146 434 R CA 2.113 58.248 56.100 0.058 0.000 0.962 434 R CB -1.340 28.971 30.300 0.017 0.000 0.863 434 R HN 0.642 nan 8.270 nan 0.000 0.442 435 F N -0.052 119.928 119.950 0.051 0.000 2.046 435 F HA -0.264 4.263 4.527 0.000 0.000 0.297 435 F C 2.674 178.504 175.800 0.051 0.000 1.123 435 F CA 1.287 59.332 58.000 0.075 0.000 1.199 435 F CB -0.307 38.757 39.000 0.106 0.000 0.972 435 F HN 0.149 nan 8.300 nan 0.000 0.474 436 R N 0.565 121.202 120.500 0.229 0.000 2.117 436 R HA -0.271 4.069 4.340 0.000 0.000 0.243 436 R C 2.152 178.497 176.300 0.074 0.000 1.143 436 R CA 1.846 58.001 56.100 0.090 0.000 0.968 436 R CB -0.384 29.936 30.300 0.034 0.000 0.863 436 R HN 0.275 nan 8.270 nan 0.000 0.444 437 M N -0.389 119.263 119.600 0.087 0.000 2.460 437 M HA -0.072 4.408 4.480 0.000 0.000 0.263 437 M C 1.374 177.716 176.300 0.071 0.000 1.071 437 M CA 1.555 56.893 55.300 0.065 0.000 1.096 437 M CB 0.280 32.916 32.600 0.060 0.000 1.408 437 M HN 0.185 nan 8.290 nan 0.000 0.463 438 M N -1.356 118.305 119.600 0.101 0.000 2.382 438 M HA 0.155 4.635 4.480 0.000 0.000 0.247 438 M C 0.280 176.620 176.300 0.066 0.000 1.104 438 M CA 0.114 55.466 55.300 0.086 0.000 1.030 438 M CB 0.068 32.738 32.600 0.116 0.000 1.424 438 M HN 0.343 nan 8.290 nan 0.000 0.486 439 N N 2.077 120.816 118.700 0.065 0.000 2.726 439 N HA -0.159 4.581 4.740 0.000 0.000 0.253 439 N C -0.794 174.753 175.510 0.062 0.000 1.059 439 N CA -0.358 52.721 53.050 0.047 0.000 0.701 439 N CB -0.412 38.094 38.487 0.032 0.000 0.899 439 N HN 0.178 nan 8.380 nan 0.000 0.548 440 L N 1.746 123.017 121.223 0.080 0.000 2.562 440 L HA 0.062 4.402 4.340 0.000 0.000 0.271 440 L C 0.218 177.214 176.870 0.209 0.000 1.167 440 L CA 0.791 55.673 54.840 0.070 0.000 0.917 440 L CB 0.750 42.763 42.059 -0.077 0.000 1.187 440 L HN 0.185 nan 8.230 nan 0.000 0.482 441 Q N 3.846 123.720 119.800 0.124 0.000 2.267 441 Q HA 0.220 4.560 4.340 0.000 0.000 0.255 441 Q C 1.281 177.351 176.000 0.116 0.000 0.923 441 Q CA 0.593 56.493 55.803 0.161 0.000 0.925 441 Q CB 1.450 30.236 28.738 0.079 0.000 1.195 441 Q HN 0.911 nan 8.270 nan 0.000 0.417 442 G N 3.199 112.151 108.800 0.252 0.000 2.596 442 G HA2 -0.359 3.601 3.960 0.000 0.000 0.223 442 G HA3 -0.359 3.601 3.960 0.000 0.000 0.223 442 G C 1.065 175.907 174.900 -0.095 0.000 1.120 442 G CA 1.288 46.391 45.100 0.006 0.000 0.752 442 G HN 0.560 nan 8.290 nan 0.000 0.596 443 E N 0.429 120.613 120.200 -0.027 0.000 2.072 443 E HA 0.000 4.350 4.350 0.000 0.000 0.191 443 E C 2.519 179.068 176.600 -0.085 0.000 0.985 443 E CA 1.207 57.581 56.400 -0.042 0.000 0.801 443 E CB -0.203 29.491 29.700 -0.010 0.000 0.750 443 E HN 0.649 nan 8.360 nan 0.000 0.452 444 E N -0.015 120.134 120.200 -0.084 0.000 2.085 444 E HA -0.209 4.141 4.350 0.000 0.000 0.194 444 E C 1.827 178.321 176.600 -0.176 0.000 0.994 444 E CA 0.919 57.257 56.400 -0.104 0.000 0.801 444 E CB -0.295 29.353 29.700 -0.086 0.000 0.743 444 E HN 0.185 nan 8.360 nan 0.000 0.453 445 F N 2.384 122.051 119.950 -0.471 0.000 2.008 445 F HA -0.305 4.222 4.527 -0.000 0.000 0.297 445 F C 2.369 177.922 175.800 -0.411 0.000 1.156 445 F CA 1.987 59.599 58.000 -0.646 0.000 1.191 445 F CB -0.971 37.245 39.000 -1.308 0.000 0.955 445 F HN -0.075 nan 8.300 nan 0.000 0.497 446 V N -1.041 118.505 119.914 -0.614 0.000 2.527 446 V HA -0.346 3.774 4.120 0.000 0.000 0.255 446 V C 2.413 178.324 176.094 -0.305 0.000 1.081 446 V CA 1.750 63.734 62.300 -0.527 0.000 1.092 446 V CB -2.317 29.382 31.823 -0.207 0.000 0.673 446 V HN 0.617 nan 8.190 nan 0.000 0.470 447 C N 0.062 119.224 119.300 -0.230 0.000 2.462 447 C HA 0.051 4.511 4.460 0.000 0.000 0.278 447 C C 2.729 177.636 174.990 -0.139 0.000 1.253 447 C CA 1.088 60.025 59.018 -0.135 0.000 1.713 447 C CB -1.080 26.604 27.740 -0.094 0.000 2.049 447 C HN 0.600 nan 8.230 nan 0.000 0.477 448 L N 0.915 122.028 121.223 -0.184 0.000 1.970 448 L HA -0.238 4.102 4.340 0.000 0.000 0.212 448 L C 2.627 179.402 176.870 -0.158 0.000 1.071 448 L CA 1.902 56.663 54.840 -0.131 0.000 0.751 448 L CB -0.852 41.146 42.059 -0.103 0.000 0.889 448 L HN 0.368 nan 8.230 nan 0.000 0.432 449 K N -0.135 120.044 120.400 -0.368 0.000 2.077 449 K HA -0.248 4.072 4.320 0.000 0.000 0.213 449 K C 2.223 178.835 176.600 0.020 0.000 1.051 449 K CA 2.221 58.298 56.287 -0.350 0.000 0.929 449 K CB -0.101 31.932 32.500 -0.779 0.000 0.715 449 K HN 0.162 nan 8.250 nan 0.000 0.451 450 S N 0.487 116.231 115.700 0.074 0.000 2.368 450 S HA -0.074 4.396 4.470 0.000 0.000 0.224 450 S C 1.846 176.479 174.600 0.055 0.000 1.029 450 S CA 1.287 59.562 58.200 0.124 0.000 0.988 450 S CB -0.212 63.000 63.200 0.019 0.000 0.838 450 S HN 0.272 nan 8.310 nan 0.000 0.462 451 I N 1.295 121.874 120.570 0.014 0.000 2.286 451 I HA -0.192 3.978 4.170 0.000 0.000 0.248 451 I C 1.932 178.071 176.117 0.037 0.000 1.115 451 I CA 1.125 62.435 61.300 0.016 0.000 1.392 451 I CB -0.404 37.599 38.000 0.006 0.000 1.065 451 I HN 0.269 nan 8.210 nan 0.000 0.418 452 I N 0.124 120.722 120.570 0.046 0.000 2.202 452 I HA -0.279 3.891 4.170 0.000 0.000 0.242 452 I C 2.497 178.670 176.117 0.094 0.000 1.091 452 I CA 1.127 62.462 61.300 0.058 0.000 1.368 452 I CB -0.318 37.706 38.000 0.040 0.000 1.058 452 I HN 0.215 nan 8.210 nan 0.000 0.410 453 L N 0.432 121.743 121.223 0.145 0.000 2.261 453 L HA -0.169 4.171 4.340 0.000 0.000 0.216 453 L C 1.998 178.963 176.870 0.157 0.000 1.114 453 L CA 1.839 56.783 54.840 0.174 0.000 0.777 453 L CB -0.198 41.953 42.059 0.154 0.000 0.910 453 L HN 0.182 nan 8.230 nan 0.000 0.440 454 L N -1.758 119.524 121.223 0.098 0.000 2.388 454 L HA 0.078 4.418 4.340 0.000 0.000 0.209 454 L C 2.033 178.882 176.870 -0.035 0.000 1.061 454 L CA 0.582 55.461 54.840 0.066 0.000 0.834 454 L CB -0.266 41.818 42.059 0.042 0.000 1.029 454 L HN 0.289 nan 8.230 nan 0.000 0.473 455 N N 0.052 118.734 118.700 -0.031 0.000 2.182 455 N HA -0.068 4.672 4.740 0.000 0.000 0.186 455 N C 0.593 176.035 175.510 -0.114 0.000 1.036 455 N CA 0.591 53.586 53.050 -0.092 0.000 0.850 455 N CB 0.109 38.596 38.487 0.000 0.000 1.010 455 N HN -0.059 nan 8.380 nan 0.000 0.432 456 S N 0.090 115.790 115.700 -0.001 0.000 2.811 456 S HA 0.319 4.789 4.470 0.000 0.000 0.325 456 S C 0.619 175.232 174.600 0.023 0.000 1.224 456 S CA 0.740 58.965 58.200 0.041 0.000 1.125 456 S CB -0.711 62.534 63.200 0.076 0.000 0.867 456 S HN 0.696 nan 8.310 nan 0.000 0.512 457 G N 1.947 110.749 108.800 0.005 0.000 2.291 457 G HA2 -0.198 3.762 3.960 0.000 0.000 0.271 457 G HA3 -0.198 3.762 3.960 0.000 0.000 0.271 457 G C 0.325 175.034 174.900 -0.318 0.000 1.099 457 G CA 0.093 45.195 45.100 0.004 0.000 0.919 457 G HN 0.800 nan 8.290 nan 0.000 0.496 458 V N -1.023 118.527 119.914 -0.607 0.000 3.307 458 V HA 0.276 4.396 4.120 0.000 0.000 0.244 458 V C 1.965 177.433 176.094 -1.043 0.000 1.196 458 V CA 1.651 63.281 62.300 -1.117 0.000 1.132 458 V CB -0.129 31.073 31.823 -1.035 0.000 0.875 458 V HN 0.506 nan 8.190 nan 0.000 0.468 459 Y N 1.369 121.462 120.300 -0.345 0.000 2.583 459 Y HA 0.067 4.618 4.550 0.000 0.000 0.293 459 Y C 1.934 177.740 175.900 -0.157 0.000 1.157 459 Y CA 0.962 58.939 58.100 -0.205 0.000 1.315 459 Y CB -0.299 38.111 38.460 -0.084 0.000 1.021 459 Y HN 0.458 nan 8.280 nan 0.000 0.536 460 T N -3.223 111.269 114.554 -0.102 0.000 3.248 460 T HA 0.238 4.588 4.350 0.000 0.000 0.271 460 T C -0.037 174.686 174.700 0.039 0.000 1.005 460 T CA -0.444 61.678 62.100 0.037 0.000 0.902 460 T CB -1.183 67.786 68.868 0.168 0.000 1.102 460 T HN 0.075 nan 8.240 nan 0.000 0.548 461 F N 2.539 122.353 119.950 -0.226 0.000 2.623 461 F HA 0.057 4.584 4.527 0.000 0.000 0.383 461 F C 1.933 177.701 175.800 -0.054 0.000 1.077 461 F CA -1.328 56.493 58.000 -0.298 0.000 1.268 461 F CB 0.706 39.572 39.000 -0.224 0.000 1.053 461 F HN 0.146 nan 8.300 nan 0.000 0.571 462 L N 1.139 122.517 121.223 0.258 0.000 2.021 462 L HA -0.181 4.159 4.340 0.000 0.000 0.215 462 L C 1.002 177.919 176.870 0.078 0.000 1.074 462 L CA 1.301 56.240 54.840 0.165 0.000 0.760 462 L CB -1.631 40.493 42.059 0.108 0.000 0.889 462 L HN 0.284 nan 8.230 nan 0.000 0.433 463 S N 0.328 116.044 115.700 0.027 0.000 2.525 463 S HA 0.207 4.677 4.470 0.000 0.000 0.285 463 S C 1.278 175.911 174.600 0.055 0.000 1.283 463 S CA 0.272 58.476 58.200 0.006 0.000 1.072 463 S CB 0.589 63.757 63.200 -0.054 0.000 0.867 463 S HN 0.694 nan 8.310 nan 0.000 0.492 464 S N 1.257 116.981 115.700 0.040 0.000 2.512 464 S HA 0.061 4.531 4.470 0.000 0.000 0.216 464 S C 0.995 175.613 174.600 0.030 0.000 1.006 464 S CA -0.016 58.211 58.200 0.045 0.000 0.915 464 S CB -0.275 62.949 63.200 0.041 0.000 0.824 464 S HN 0.771 nan 8.310 nan 0.000 0.497 465 T N 0.823 115.386 114.554 0.016 0.000 2.766 465 T HA 0.314 4.664 4.350 0.000 0.000 0.295 465 T C 1.418 176.123 174.700 0.008 0.000 1.024 465 T CA -0.412 61.692 62.100 0.007 0.000 1.018 465 T CB 0.390 69.254 68.868 -0.006 0.000 1.002 465 T HN 0.136 nan 8.240 nan 0.000 0.532 466 L N 0.618 121.843 121.223 0.004 0.000 2.051 466 L HA -0.140 4.200 4.340 0.000 0.000 0.214 466 L C 2.315 179.184 176.870 -0.002 0.000 1.076 466 L CA 2.417 57.260 54.840 0.004 0.000 0.758 466 L CB -1.432 40.628 42.059 0.001 0.000 0.890 466 L HN 1.007 nan 8.230 nan 0.000 0.433 467 K N -0.357 120.033 120.400 -0.017 0.000 2.152 467 K HA -0.202 4.118 4.320 0.000 0.000 0.206 467 K C 2.239 178.819 176.600 -0.033 0.000 1.048 467 K CA 1.571 57.837 56.287 -0.034 0.000 0.933 467 K CB -0.106 32.361 32.500 -0.054 0.000 0.721 467 K HN 0.432 nan 8.250 nan 0.000 0.447 468 S N 0.227 115.917 115.700 -0.017 0.000 2.442 468 S HA -0.051 4.419 4.470 0.000 0.000 0.236 468 S C 1.740 176.387 174.600 0.078 0.000 1.007 468 S CA 0.500 58.714 58.200 0.022 0.000 0.965 468 S CB -0.075 63.157 63.200 0.053 0.000 0.773 468 S HN 0.277 nan 8.310 nan 0.000 0.504 469 L N 1.258 122.509 121.223 0.048 0.000 2.131 469 L HA 0.121 4.461 4.340 0.000 0.000 0.206 469 L C 2.427 179.325 176.870 0.047 0.000 1.087 469 L CA 1.482 56.353 54.840 0.053 0.000 0.767 469 L CB -1.399 40.686 42.059 0.044 0.000 0.917 469 L HN 0.447 nan 8.230 nan 0.000 0.441 470 E N -0.255 119.962 120.200 0.028 0.000 2.023 470 E HA -0.226 4.124 4.350 0.000 0.000 0.196 470 E C 1.940 178.565 176.600 0.042 0.000 1.003 470 E CA 1.236 57.649 56.400 0.023 0.000 0.809 470 E CB 0.082 29.776 29.700 -0.010 0.000 0.755 470 E HN 0.443 nan 8.360 nan 0.000 0.449 471 E N 0.803 121.017 120.200 0.024 0.000 2.013 471 E HA -0.268 4.082 4.350 0.000 0.000 0.202 471 E C 2.131 178.816 176.600 0.142 0.000 1.018 471 E CA 1.150 57.586 56.400 0.060 0.000 0.834 471 E CB -0.327 29.354 29.700 -0.032 0.000 0.770 471 E HN 0.135 nan 8.360 nan 0.000 0.459 472 K N 0.791 121.285 120.400 0.156 0.000 2.144 472 K HA -0.274 4.046 4.320 0.000 0.000 0.209 472 K C 1.709 178.158 176.600 -0.252 0.000 1.047 472 K CA 2.153 58.382 56.287 -0.097 0.000 0.927 472 K CB -0.128 32.323 32.500 -0.082 0.000 0.716 472 K HN -0.003 nan 8.250 nan 0.000 0.454 473 D N -0.831 119.553 120.400 -0.026 0.000 2.137 473 D HA -0.136 4.504 4.640 0.000 0.000 0.202 473 D C 1.906 178.255 176.300 0.081 0.000 0.970 473 D CA 0.831 54.868 54.000 0.063 0.000 0.837 473 D CB 0.008 40.865 40.800 0.095 0.000 0.981 473 D HN 0.324 nan 8.370 nan 0.000 0.475 474 H N 0.474 119.538 119.070 -0.010 0.000 2.290 474 H HA -0.113 4.443 4.556 0.000 0.000 0.298 474 H C 2.186 177.509 175.328 -0.007 0.000 1.087 474 H CA 1.476 57.520 56.048 -0.007 0.000 1.291 474 H CB -0.170 29.578 29.762 -0.025 0.000 1.369 474 H HN 0.181 nan 8.280 nan 0.000 0.492 475 I N 0.292 120.825 120.570 -0.061 0.000 2.118 475 I HA -0.349 3.821 4.170 0.000 0.000 0.241 475 I C 2.498 178.559 176.117 -0.094 0.000 1.070 475 I CA 1.760 62.983 61.300 -0.128 0.000 1.327 475 I CB -0.785 37.138 38.000 -0.128 0.000 1.034 475 I HN 0.398 nan 8.210 nan 0.000 0.405 476 H N -0.119 118.901 119.070 -0.084 0.000 2.390 476 H HA -0.228 4.329 4.556 0.000 0.000 0.298 476 H C 2.551 177.835 175.328 -0.074 0.000 1.106 476 H CA 1.439 57.447 56.048 -0.066 0.000 1.297 476 H CB -0.009 29.735 29.762 -0.031 0.000 1.375 476 H HN 0.223 nan 8.280 nan 0.000 0.509 477 R N 0.357 120.877 120.500 0.033 0.000 2.062 477 R HA -0.122 4.218 4.340 0.000 0.000 0.231 477 R C 2.312 178.557 176.300 -0.091 0.000 1.136 477 R CA 1.393 57.473 56.100 -0.034 0.000 0.948 477 R CB -0.204 30.064 30.300 -0.054 0.000 0.845 477 R HN 0.092 nan 8.270 nan 0.000 0.430 478 V N 1.593 121.390 119.914 -0.196 0.000 2.287 478 V HA -0.289 3.831 4.120 0.000 0.000 0.248 478 V C 2.419 178.465 176.094 -0.080 0.000 1.053 478 V CA 1.832 64.031 62.300 -0.169 0.000 1.027 478 V CB -0.506 31.183 31.823 -0.224 0.000 0.646 478 V HN 0.356 nan 8.190 nan 0.000 0.447 479 L N -0.246 120.946 121.223 -0.053 0.000 2.013 479 L HA -0.256 4.084 4.340 0.000 0.000 0.212 479 L C 2.491 179.355 176.870 -0.010 0.000 1.073 479 L CA 1.929 56.760 54.840 -0.015 0.000 0.753 479 L CB -0.914 41.158 42.059 0.021 0.000 0.890 479 L HN 0.360 nan 8.230 nan 0.000 0.432 480 D N 0.010 120.406 120.400 -0.008 0.000 2.158 480 D HA -0.245 4.395 4.640 0.000 0.000 0.197 480 D C 2.115 178.409 176.300 -0.010 0.000 0.995 480 D CA 1.504 55.499 54.000 -0.009 0.000 0.846 480 D CB -0.040 40.754 40.800 -0.010 0.000 0.941 480 D HN 0.329 nan 8.370 nan 0.000 0.456 481 K N 0.627 121.015 120.400 -0.020 0.000 2.103 481 K HA -0.054 4.266 4.320 0.000 0.000 0.204 481 K C 2.277 178.867 176.600 -0.017 0.000 1.052 481 K CA 0.573 56.849 56.287 -0.019 0.000 0.945 481 K CB -0.111 32.370 32.500 -0.031 0.000 0.722 481 K HN 0.067 nan 8.250 nan 0.000 0.443 482 I N 1.361 121.917 120.570 -0.023 0.000 2.335 482 I HA -0.255 3.915 4.170 0.000 0.000 0.251 482 I C 1.860 177.972 176.117 -0.009 0.000 1.129 482 I CA 1.365 62.651 61.300 -0.023 0.000 1.402 482 I CB -0.392 37.593 38.000 -0.025 0.000 1.069 482 I HN 0.282 nan 8.210 nan 0.000 0.424 483 T N -0.079 114.475 114.554 -0.000 0.000 2.777 483 T HA -0.150 4.200 4.350 0.000 0.000 0.266 483 T C 1.486 176.201 174.700 0.026 0.000 1.040 483 T CA 1.349 63.457 62.100 0.013 0.000 1.141 483 T CB -0.262 68.614 68.868 0.012 0.000 0.868 483 T HN 0.316 nan 8.240 nan 0.000 0.444 484 D N 1.160 121.575 120.400 0.025 0.000 2.117 484 D HA -0.067 4.573 4.640 0.000 0.000 0.197 484 D C 2.351 178.690 176.300 0.066 0.000 0.987 484 D CA 1.247 55.275 54.000 0.047 0.000 0.829 484 D CB -0.673 40.148 40.800 0.036 0.000 0.961 484 D HN 0.327 nan 8.370 nan 0.000 0.460 485 T N 1.548 116.115 114.554 0.022 0.000 2.684 485 T HA -0.115 4.235 4.350 0.000 0.000 0.267 485 T C 2.263 176.987 174.700 0.039 0.000 1.036 485 T CA 0.651 62.749 62.100 -0.004 0.000 1.148 485 T CB -0.394 68.450 68.868 -0.041 0.000 0.863 485 T HN 0.112 nan 8.240 nan 0.000 0.436 486 L N 0.404 121.644 121.223 0.028 0.000 1.970 486 L HA -0.101 4.239 4.340 0.000 0.000 0.212 486 L C 2.622 179.529 176.870 0.061 0.000 1.071 486 L CA 1.120 55.979 54.840 0.032 0.000 0.751 486 L CB -0.590 41.480 42.059 0.017 0.000 0.889 486 L HN 0.220 nan 8.230 nan 0.000 0.432 487 I N -0.580 120.031 120.570 0.068 0.000 2.194 487 I HA -0.368 3.802 4.170 0.000 0.000 0.246 487 I C 2.580 178.745 176.117 0.080 0.000 1.093 487 I CA 1.639 62.981 61.300 0.070 0.000 1.355 487 I CB -1.379 36.665 38.000 0.073 0.000 1.046 487 I HN 0.452 nan 8.210 nan 0.000 0.413 488 H N 1.370 120.444 119.070 0.005 0.000 2.256 488 H HA -0.143 4.413 4.556 0.000 0.000 0.299 488 H C 2.366 177.694 175.328 -0.001 0.000 1.071 488 H CA 1.673 57.722 56.048 0.002 0.000 1.280 488 H CB -0.517 29.245 29.762 0.000 0.000 1.370 488 H HN 0.213 nan 8.280 nan 0.000 0.490 489 L N 0.147 121.540 121.223 0.282 0.000 2.270 489 L HA -0.235 4.105 4.340 0.000 0.000 0.217 489 L C 2.762 179.682 176.870 0.084 0.000 1.107 489 L CA 1.118 56.062 54.840 0.174 0.000 0.772 489 L CB -0.192 41.917 42.059 0.084 0.000 0.902 489 L HN 0.374 nan 8.230 nan 0.000 0.439 490 M N -2.288 117.344 119.600 0.052 0.000 2.394 490 M HA -0.017 4.463 4.480 0.000 0.000 0.266 490 M C 2.289 178.579 176.300 -0.016 0.000 1.098 490 M CA 1.090 56.399 55.300 0.016 0.000 1.149 490 M CB -0.136 32.472 32.600 0.012 0.000 1.369 490 M HN 0.259 nan 8.290 nan 0.000 0.450 491 A N -0.291 122.500 122.820 -0.047 0.000 1.970 491 A HA -0.040 4.280 4.320 0.000 0.000 0.216 491 A C 1.930 179.464 177.584 -0.083 0.000 1.170 491 A CA 0.961 52.946 52.037 -0.086 0.000 0.645 491 A CB -0.259 18.659 19.000 -0.137 0.000 0.816 491 A HN 0.134 nan 8.150 nan 0.000 0.447 492 K N 0.469 120.825 120.400 -0.074 0.000 2.665 492 K HA 0.154 4.474 4.320 0.000 0.000 0.196 492 K C 0.502 177.101 176.600 -0.001 0.000 1.021 492 K CA 0.721 56.991 56.287 -0.029 0.000 1.066 492 K CB -0.544 31.994 32.500 0.062 0.000 0.849 492 K HN 0.435 nan 8.250 nan 0.000 0.500 493 A N -1.389 121.424 122.820 -0.013 0.000 2.596 493 A HA 0.333 4.653 4.320 0.000 0.000 0.276 493 A C 0.684 178.259 177.584 -0.014 0.000 0.962 493 A CA 0.251 52.286 52.037 -0.004 0.000 1.010 493 A CB 0.208 19.212 19.000 0.006 0.000 1.220 493 A HN 0.181 nan 8.150 nan 0.000 0.549 494 G N 0.415 109.199 108.800 -0.027 0.000 2.338 494 G HA2 -0.211 3.749 3.960 0.000 0.000 0.296 494 G HA3 -0.211 3.749 3.960 0.000 0.000 0.296 494 G C -0.113 174.767 174.900 -0.033 0.000 1.040 494 G CA 0.576 45.657 45.100 -0.031 0.000 1.004 494 G HN 0.651 nan 8.290 nan 0.000 0.509 495 L N 1.055 122.254 121.223 -0.041 0.000 2.257 495 L HA 0.397 4.737 4.340 0.000 0.000 0.290 495 L C 1.397 178.224 176.870 -0.071 0.000 1.044 495 L CA -0.476 54.336 54.840 -0.046 0.000 0.810 495 L CB 1.465 43.500 42.059 -0.039 0.000 1.193 495 L HN 0.348 nan 8.230 nan 0.000 0.425 496 T N 2.734 117.247 114.554 -0.068 0.000 2.923 496 T HA -0.036 4.314 4.350 0.000 0.000 0.309 496 T C 1.577 176.185 174.700 -0.153 0.000 1.059 496 T CA -0.050 61.998 62.100 -0.088 0.000 1.133 496 T CB 0.339 69.165 68.868 -0.070 0.000 1.053 496 T HN 0.489 nan 8.240 nan 0.000 0.530 497 L N 3.133 124.244 121.223 -0.186 0.000 2.058 497 L HA -0.281 4.059 4.340 0.000 0.000 0.226 497 L C 2.957 179.434 176.870 -0.654 0.000 1.089 497 L CA 2.504 57.132 54.840 -0.353 0.000 0.799 497 L CB -0.775 41.134 42.059 -0.250 0.000 0.900 497 L HN 0.826 nan 8.230 nan 0.000 0.442 498 Q N -0.346 119.216 119.800 -0.397 0.000 2.096 498 Q HA -0.311 4.029 4.340 0.000 0.000 0.208 498 Q C 2.298 178.191 176.000 -0.178 0.000 0.993 498 Q CA 2.191 57.843 55.803 -0.252 0.000 0.862 498 Q CB -0.081 28.617 28.738 -0.066 0.000 0.915 498 Q HN 0.575 nan 8.270 nan 0.000 0.416 499 Q N -0.351 119.368 119.800 -0.135 0.000 2.084 499 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 499 Q C 2.164 178.128 176.000 -0.059 0.000 0.978 499 Q CA 1.694 57.456 55.803 -0.067 0.000 0.844 499 Q CB -0.046 28.661 28.738 -0.052 0.000 0.898 499 Q HN 0.511 nan 8.270 nan 0.000 0.426 500 Q N -0.379 119.349 119.800 -0.119 0.000 2.061 500 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 500 Q C 1.817 177.841 176.000 0.040 0.000 0.984 500 Q CA 1.618 57.387 55.803 -0.057 0.000 0.846 500 Q CB -0.248 28.437 28.738 -0.090 0.000 0.902 500 Q HN 0.608 nan 8.270 nan 0.000 0.421 501 H N 0.466 119.540 119.070 0.006 0.000 2.251 501 H HA -0.179 4.377 4.556 0.000 0.000 0.294 501 H C 2.418 177.753 175.328 0.011 0.000 1.078 501 H CA 1.327 57.379 56.048 0.007 0.000 1.246 501 H CB -0.038 29.726 29.762 0.004 0.000 1.358 501 H HN 0.289 nan 8.280 nan 0.000 0.488 502 Q N 0.537 120.428 119.800 0.152 0.000 2.062 502 Q HA -0.240 4.100 4.340 0.000 0.000 0.209 502 Q C 2.476 178.516 176.000 0.067 0.000 0.996 502 Q CA 1.461 57.315 55.803 0.086 0.000 0.859 502 Q CB -0.293 28.478 28.738 0.055 0.000 0.920 502 Q HN 0.404 nan 8.270 nan 0.000 0.415 503 R N 0.559 121.092 120.500 0.054 0.000 2.120 503 R HA -0.170 4.170 4.340 0.000 0.000 0.234 503 R C 2.322 178.656 176.300 0.057 0.000 1.123 503 R CA 0.833 56.963 56.100 0.050 0.000 0.975 503 R CB -0.206 30.115 30.300 0.035 0.000 0.866 503 R HN 0.214 nan 8.270 nan 0.000 0.446 504 L N 0.681 121.943 121.223 0.065 0.000 1.955 504 L HA -0.146 4.194 4.340 0.000 0.000 0.213 504 L C 2.315 179.221 176.870 0.059 0.000 1.072 504 L CA 2.378 57.254 54.840 0.061 0.000 0.755 504 L CB -0.900 41.202 42.059 0.072 0.000 0.888 504 L HN 0.201 nan 8.230 nan 0.000 0.432 505 A N -1.026 121.830 122.820 0.060 0.000 1.884 505 A HA -0.345 3.975 4.320 0.000 0.000 0.219 505 A C 2.179 179.799 177.584 0.059 0.000 1.197 505 A CA 2.301 54.369 52.037 0.051 0.000 0.637 505 A CB -0.894 18.133 19.000 0.045 0.000 0.827 505 A HN 0.726 nan 8.150 nan 0.000 0.450 506 Q N -0.656 119.183 119.800 0.065 0.000 2.112 506 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 506 Q C 2.144 178.208 176.000 0.107 0.000 0.987 506 Q CA 1.693 57.542 55.803 0.077 0.000 0.858 506 Q CB -0.392 28.392 28.738 0.076 0.000 0.905 506 Q HN 0.728 nan 8.270 nan 0.000 0.420 507 L N -0.004 121.281 121.223 0.104 0.000 2.023 507 L HA -0.176 4.164 4.340 0.000 0.000 0.205 507 L C 2.307 179.256 176.870 0.130 0.000 1.073 507 L CA 0.853 55.772 54.840 0.133 0.000 0.745 507 L CB -0.420 41.686 42.059 0.078 0.000 0.900 507 L HN 0.226 nan 8.230 nan 0.000 0.435 508 L N -0.383 120.894 121.223 0.089 0.000 2.127 508 L HA -0.236 4.104 4.340 0.000 0.000 0.211 508 L C 2.441 179.362 176.870 0.084 0.000 1.089 508 L CA 1.068 55.956 54.840 0.079 0.000 0.757 508 L CB -0.431 41.662 42.059 0.057 0.000 0.899 508 L HN 0.306 nan 8.230 nan 0.000 0.434 509 L N -0.586 120.686 121.223 0.081 0.000 2.291 509 L HA -0.164 4.176 4.340 0.000 0.000 0.214 509 L C 2.396 179.320 176.870 0.090 0.000 1.120 509 L CA 0.406 55.288 54.840 0.069 0.000 0.799 509 L CB -0.236 41.854 42.059 0.050 0.000 0.925 509 L HN 0.267 nan 8.230 nan 0.000 0.446 510 I N -0.098 120.549 120.570 0.128 0.000 2.315 510 I HA -0.243 3.927 4.170 0.000 0.000 0.248 510 I C 2.420 178.618 176.117 0.135 0.000 1.117 510 I CA 1.344 62.731 61.300 0.146 0.000 1.404 510 I CB -1.038 37.096 38.000 0.222 0.000 1.071 510 I HN 0.265 nan 8.210 nan 0.000 0.419 511 L N 0.354 121.656 121.223 0.130 0.000 2.261 511 L HA -0.210 4.130 4.340 0.000 0.000 0.216 511 L C 2.702 179.629 176.870 0.095 0.000 1.114 511 L CA 1.200 56.102 54.840 0.103 0.000 0.777 511 L CB -0.700 41.415 42.059 0.093 0.000 0.910 511 L HN 0.290 nan 8.230 nan 0.000 0.440 512 S N -0.754 115.008 115.700 0.102 0.000 2.345 512 S HA -0.243 4.227 4.470 0.000 0.000 0.219 512 S C 2.052 176.744 174.600 0.153 0.000 1.031 512 S CA 1.115 59.374 58.200 0.098 0.000 0.984 512 S CB -0.306 62.932 63.200 0.064 0.000 0.874 512 S HN 0.575 nan 8.310 nan 0.000 0.451 513 H N 0.380 119.468 119.070 0.030 0.000 2.352 513 H HA -0.037 4.519 4.556 0.000 0.000 0.299 513 H C 2.119 177.485 175.328 0.063 0.000 1.097 513 H CA 1.757 57.832 56.048 0.045 0.000 1.311 513 H CB -0.163 29.598 29.762 -0.002 0.000 1.377 513 H HN 0.431 nan 8.280 nan 0.000 0.504 514 I N 0.371 120.951 120.570 0.017 0.000 2.127 514 I HA -0.302 3.868 4.170 0.000 0.000 0.241 514 I C 2.880 178.972 176.117 -0.041 0.000 1.075 514 I CA 0.932 62.174 61.300 -0.097 0.000 1.334 514 I CB -0.419 37.551 38.000 -0.051 0.000 1.040 514 I HN 0.253 nan 8.210 nan 0.000 0.405 515 R N 0.357 120.878 120.500 0.035 0.000 2.113 515 R HA -0.278 4.062 4.340 0.000 0.000 0.244 515 R C 2.349 178.690 176.300 0.068 0.000 1.142 515 R CA 2.189 58.320 56.100 0.051 0.000 0.953 515 R CB -0.951 29.402 30.300 0.089 0.000 0.860 515 R HN 0.468 nan 8.270 nan 0.000 0.438 516 H N 0.177 119.257 119.070 0.016 0.000 2.293 516 H HA -0.023 4.533 4.556 0.000 0.000 0.300 516 H C 2.143 177.462 175.328 -0.015 0.000 1.082 516 H CA 2.426 58.494 56.048 0.033 0.000 1.308 516 H CB -0.291 29.539 29.762 0.114 0.000 1.375 516 H HN 0.095 nan 8.280 nan 0.000 0.495 517 M N -0.858 118.658 119.600 -0.140 0.000 2.267 517 M HA -0.175 4.305 4.480 0.000 0.000 0.263 517 M C 2.565 178.730 176.300 -0.224 0.000 1.063 517 M CA 1.553 56.704 55.300 -0.248 0.000 1.090 517 M CB -0.177 32.251 32.600 -0.288 0.000 1.392 517 M HN 0.277 nan 8.290 nan 0.000 0.422 518 S N 0.530 116.119 115.700 -0.186 0.000 2.368 518 S HA -0.100 4.370 4.470 0.000 0.000 0.224 518 S C 1.643 176.141 174.600 -0.169 0.000 1.029 518 S CA 1.161 59.239 58.200 -0.202 0.000 0.988 518 S CB -0.171 62.923 63.200 -0.176 0.000 0.838 518 S HN 0.466 nan 8.310 nan 0.000 0.462 519 N N 1.544 120.170 118.700 -0.122 0.000 2.039 519 N HA -0.046 4.694 4.740 0.000 0.000 0.193 519 N C 1.767 177.207 175.510 -0.117 0.000 1.044 519 N CA 1.029 54.030 53.050 -0.082 0.000 0.847 519 N CB -0.358 38.107 38.487 -0.038 0.000 1.030 519 N HN 0.354 nan 8.380 nan 0.000 0.422 520 K N 0.643 120.925 120.400 -0.197 0.000 2.032 520 K HA -0.062 4.258 4.320 0.000 0.000 0.209 520 K C 2.054 178.614 176.600 -0.068 0.000 1.048 520 K CA 1.196 57.391 56.287 -0.154 0.000 0.927 520 K CB -0.836 31.515 32.500 -0.249 0.000 0.712 520 K HN 0.273 nan 8.250 nan 0.000 0.441 521 G N 1.000 109.738 108.800 -0.103 0.000 2.448 521 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 521 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 521 G C 1.560 176.459 174.900 -0.002 0.000 1.127 521 G CA 0.746 45.806 45.100 -0.066 0.000 0.766 521 G HN 0.215 nan 8.290 nan 0.000 0.552 522 M N 0.053 119.625 119.600 -0.047 0.000 2.193 522 M HA 0.142 4.622 4.480 0.000 0.000 0.265 522 M C 2.316 178.658 176.300 0.071 0.000 1.071 522 M CA 1.062 56.358 55.300 -0.007 0.000 1.140 522 M CB -0.024 32.508 32.600 -0.113 0.000 1.369 522 M HN 0.009 nan 8.290 nan 0.000 0.423 523 E N -0.442 119.770 120.200 0.020 0.000 2.118 523 E HA -0.257 4.093 4.350 0.000 0.000 0.195 523 E C 2.043 178.708 176.600 0.109 0.000 0.992 523 E CA 1.226 57.626 56.400 0.000 0.000 0.804 523 E CB -0.735 28.922 29.700 -0.071 0.000 0.741 523 E HN 0.646 nan 8.360 nan 0.000 0.458 524 H N 0.917 120.006 119.070 0.031 0.000 2.253 524 H HA -0.139 4.417 4.556 0.000 0.000 0.296 524 H C 2.326 177.709 175.328 0.091 0.000 1.074 524 H CA 1.642 57.721 56.048 0.051 0.000 1.263 524 H CB -0.422 29.357 29.762 0.028 0.000 1.363 524 H HN 0.132 nan 8.280 nan 0.000 0.489 525 L N 0.567 122.018 121.223 0.380 0.000 2.043 525 L HA -0.241 4.099 4.340 0.000 0.000 0.212 525 L C 2.598 179.585 176.870 0.194 0.000 1.075 525 L CA 2.039 57.062 54.840 0.304 0.000 0.752 525 L CB -1.159 41.068 42.059 0.279 0.000 0.891 525 L HN 0.316 nan 8.230 nan 0.000 0.432 526 Y N -0.782 119.562 120.300 0.075 0.000 2.165 526 Y HA -0.312 4.238 4.550 0.000 0.000 0.286 526 Y C 2.921 178.830 175.900 0.014 0.000 1.155 526 Y CA 1.990 60.117 58.100 0.046 0.000 1.164 526 Y CB -0.531 37.950 38.460 0.033 0.000 0.978 526 Y HN 0.376 nan 8.280 nan 0.000 0.513 527 S N -0.310 115.497 115.700 0.178 0.000 2.348 527 S HA -0.213 4.257 4.470 0.000 0.000 0.221 527 S C 2.035 176.596 174.600 -0.065 0.000 1.033 527 S CA 1.772 60.000 58.200 0.047 0.000 1.010 527 S CB -0.359 62.813 63.200 -0.048 0.000 0.891 527 S HN 0.504 nan 8.310 nan 0.000 0.442 528 M N 1.390 120.933 119.600 -0.095 0.000 2.202 528 M HA -0.092 4.388 4.480 0.000 0.000 0.262 528 M C 2.209 178.477 176.300 -0.054 0.000 1.063 528 M CA 1.600 56.861 55.300 -0.065 0.000 1.097 528 M CB -1.220 31.383 32.600 0.006 0.000 1.382 528 M HN 0.465 nan 8.290 nan 0.000 0.413 529 K N -0.409 119.941 120.400 -0.083 0.000 2.217 529 K HA -0.087 4.233 4.320 0.000 0.000 0.202 529 K C 1.857 178.356 176.600 -0.168 0.000 1.051 529 K CA 0.984 57.195 56.287 -0.128 0.000 0.952 529 K CB 0.044 32.434 32.500 -0.183 0.000 0.736 529 K HN 0.293 nan 8.250 nan 0.000 0.453 530 C N 1.184 120.371 119.300 -0.190 0.000 2.500 530 C HA 0.143 4.603 4.460 0.000 0.000 0.273 530 C C 1.675 176.623 174.990 -0.070 0.000 1.428 530 C CA 0.366 59.300 59.018 -0.141 0.000 1.766 530 C CB -0.482 27.203 27.740 -0.092 0.000 1.817 530 C HN 0.389 nan 8.230 nan 0.000 0.543 531 K N 0.720 121.083 120.400 -0.062 0.000 2.358 531 K HA 0.105 4.425 4.320 0.000 0.000 0.197 531 K C -0.149 176.429 176.600 -0.037 0.000 1.025 531 K CA -0.012 56.251 56.287 -0.040 0.000 1.104 531 K CB 0.051 32.528 32.500 -0.037 0.000 0.855 531 K HN 0.405 nan 8.250 nan 0.000 0.531 532 N N 0.919 119.591 118.700 -0.048 0.000 2.696 532 N HA -0.143 4.597 4.740 0.000 0.000 0.256 532 N C 0.096 175.588 175.510 -0.029 0.000 1.031 532 N CA 0.574 53.599 53.050 -0.042 0.000 0.730 532 N CB -1.189 37.276 38.487 -0.036 0.000 0.894 532 N HN 0.009 nan 8.380 nan 0.000 0.544 533 V N -1.480 118.421 119.914 -0.022 0.000 3.562 533 V HA 0.124 4.244 4.120 0.000 0.000 0.270 533 V C 0.892 176.991 176.094 0.008 0.000 1.418 533 V CA 0.163 62.461 62.300 -0.003 0.000 1.033 533 V CB 1.351 33.177 31.823 0.005 0.000 0.820 533 V HN 0.293 nan 8.190 nan 0.000 0.441 534 V N 2.938 122.851 119.914 -0.000 0.000 2.498 534 V HA 0.458 4.578 4.120 0.000 0.000 0.279 534 V C -2.118 173.950 176.094 -0.043 0.000 1.048 534 V CA -1.710 60.599 62.300 0.015 0.000 0.967 534 V CB 1.651 33.492 31.823 0.029 0.000 0.988 534 V HN 0.272 nan 8.190 nan 0.000 0.473 535 P HA 0.249 nan 4.420 nan 0.000 0.272 535 P C -0.985 176.116 177.300 -0.331 0.000 1.240 535 P CA -0.345 62.582 63.100 -0.289 0.000 0.791 535 P CB 0.345 31.723 31.700 -0.536 0.000 0.978 536 L N 1.650 122.653 121.223 -0.366 0.000 2.399 536 L HA 0.206 4.546 4.340 0.000 0.000 0.257 536 L C -0.347 176.384 176.870 -0.232 0.000 1.236 536 L CA 0.324 55.029 54.840 -0.225 0.000 1.144 536 L CB -1.363 40.610 42.059 -0.143 0.000 1.379 536 L HN 0.320 nan 8.230 nan 0.000 0.414 537 Y N 1.074 121.370 120.300 -0.007 0.000 2.676 537 Y HA 0.076 4.626 4.550 -0.000 0.000 0.338 537 Y C 1.266 177.147 175.900 -0.032 0.000 1.057 537 Y CA -1.022 57.072 58.100 -0.011 0.000 1.314 537 Y CB 0.405 38.864 38.460 -0.002 0.000 1.164 537 Y HN 0.585 nan 8.280 nan 0.000 0.509 538 D N 1.082 121.545 120.400 0.106 0.000 2.191 538 D HA -0.293 4.347 4.640 0.000 0.000 0.195 538 D C 1.781 178.086 176.300 0.008 0.000 1.003 538 D CA 1.331 55.355 54.000 0.040 0.000 0.867 538 D CB -0.158 40.659 40.800 0.029 0.000 0.926 538 D HN 0.543 nan 8.370 nan 0.000 0.450 539 L N -0.827 120.403 121.223 0.011 0.000 2.005 539 L HA -0.095 4.245 4.340 0.000 0.000 0.207 539 L C 2.481 179.262 176.870 -0.148 0.000 1.072 539 L CA 0.853 55.658 54.840 -0.058 0.000 0.744 539 L CB -0.253 41.777 42.059 -0.050 0.000 0.895 539 L HN 0.081 nan 8.230 nan 0.000 0.433 540 L N -0.438 120.713 121.223 -0.119 0.000 2.042 540 L HA -0.258 4.082 4.340 0.000 0.000 0.210 540 L C 2.295 179.038 176.870 -0.212 0.000 1.076 540 L CA 1.586 56.288 54.840 -0.230 0.000 0.749 540 L CB -0.557 41.479 42.059 -0.038 0.000 0.893 540 L HN 0.181 nan 8.230 nan 0.000 0.432 541 L N -0.195 120.987 121.223 -0.068 0.000 2.131 541 L HA -0.229 4.111 4.340 0.000 0.000 0.210 541 L C 2.500 179.331 176.870 -0.066 0.000 1.092 541 L CA 2.020 56.835 54.840 -0.042 0.000 0.759 541 L CB -1.066 40.988 42.059 -0.008 0.000 0.903 541 L HN 0.589 nan 8.230 nan 0.000 0.435 542 E N -0.636 119.504 120.200 -0.100 0.000 2.046 542 E HA -0.206 4.144 4.350 0.000 0.000 0.190 542 E C 2.003 178.523 176.600 -0.133 0.000 0.982 542 E CA 0.823 57.172 56.400 -0.086 0.000 0.800 542 E CB 0.070 29.724 29.700 -0.076 0.000 0.756 542 E HN 0.253 nan 8.360 nan 0.000 0.449 543 M N 0.604 120.000 119.600 -0.339 0.000 2.700 543 M HA -0.030 4.450 4.480 0.000 0.000 0.249 543 M C 1.736 177.859 176.300 -0.294 0.000 1.082 543 M CA 0.604 55.570 55.300 -0.556 0.000 1.077 543 M CB -0.240 31.459 32.600 -1.501 0.000 1.477 543 M HN 0.251 nan 8.290 nan 0.000 0.529 544 L N 0.033 121.183 121.223 -0.122 0.000 2.433 544 L HA 0.176 4.516 4.340 0.000 0.000 0.200 544 L C 1.140 178.118 176.870 0.180 0.000 1.059 544 L CA 1.336 56.236 54.840 0.100 0.000 0.835 544 L CB -0.201 41.914 42.059 0.094 0.000 1.076 544 L HN -0.027 nan 8.230 nan 0.000 0.481 545 D N 0.311 120.780 120.400 0.115 0.000 2.390 545 D HA 0.046 4.686 4.640 0.000 0.000 0.235 545 D C 1.679 178.060 176.300 0.135 0.000 1.040 545 D CA 0.893 54.974 54.000 0.135 0.000 0.923 545 D CB 0.348 41.196 40.800 0.081 0.000 0.886 545 D HN 0.477 nan 8.370 nan 0.000 0.532 546 A N -0.755 122.170 122.820 0.176 0.000 2.115 546 A HA -0.028 4.292 4.320 0.000 0.000 0.211 546 A C 1.424 179.118 177.584 0.183 0.000 1.169 546 A CA 0.429 52.562 52.037 0.161 0.000 0.787 546 A CB -0.155 18.940 19.000 0.158 0.000 0.858 546 A HN 0.154 nan 8.150 nan 0.000 0.474 547 H N -0.769 118.368 119.070 0.113 0.000 2.551 547 H HA 0.220 4.776 4.556 0.000 0.000 0.266 547 H C 0.746 176.112 175.328 0.064 0.000 0.964 547 H CA 0.569 56.677 56.048 0.100 0.000 1.180 547 H CB 0.037 29.880 29.762 0.134 0.000 1.408 547 H HN 0.458 nan 8.280 nan 0.000 0.563 548 R N -0.403 120.206 120.500 0.181 0.000 3.989 548 R HA -0.192 4.148 4.340 0.000 0.000 0.335 548 R C -0.517 175.821 176.300 0.064 0.000 1.223 548 R CA 0.613 56.783 56.100 0.117 0.000 0.962 548 R CB -2.255 28.093 30.300 0.081 0.000 1.393 548 R HN 0.251 nan 8.270 nan 0.000 0.554 549 L N -0.099 121.144 121.223 0.033 0.000 2.700 549 L HA 0.091 4.431 4.340 0.000 0.000 0.276 549 L C 0.682 177.396 176.870 -0.259 0.000 1.200 549 L CA 0.552 55.318 54.840 -0.123 0.000 0.951 549 L CB -0.375 41.571 42.059 -0.188 0.000 1.226 549 L HN 0.184 nan 8.230 nan 0.000 0.489 550 H N 0.000 118.942 119.070 -0.213 0.000 2.539 550 H HA 0.000 4.556 4.556 0.000 0.000 0.296 550 H CA 0.000 55.932 56.048 -0.194 0.000 1.023 550 H CB 0.000 29.567 29.762 -0.324 0.000 1.292 550 H HN 0.000 nan 8.280 nan 0.000 0.496