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 2bj4_1_B DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLECAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKXVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTXXX XTLKSLEEKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMK 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 0.000 175.508 175.510 -0.004 0.000 1.280 304 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 304 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 305 S N -0.111 115.587 115.700 -0.002 0.000 2.517 305 S HA 0.319 4.784 4.470 -0.009 0.000 0.214 305 S C 0.816 175.416 174.600 0.001 0.000 0.991 305 S CA -0.066 58.133 58.200 -0.002 0.000 0.906 305 S CB -0.055 63.144 63.200 -0.001 0.000 0.789 305 S HN 0.657 nan 8.310 nan 0.000 0.513 306 L N 0.868 122.094 121.223 0.004 0.000 2.472 306 L HA 0.311 4.646 4.340 -0.009 0.000 0.260 306 L C 1.740 178.618 176.870 0.014 0.000 1.209 306 L CA -0.441 54.407 54.840 0.012 0.000 0.817 306 L CB 0.181 42.250 42.059 0.016 0.000 1.106 306 L HN 0.125 nan 8.230 nan 0.000 0.479 307 A N 1.561 124.397 122.820 0.026 0.000 1.902 307 A HA -0.121 4.193 4.320 -0.009 0.000 0.217 307 A C 1.834 179.419 177.584 0.002 0.000 1.181 307 A CA 1.361 53.406 52.037 0.013 0.000 0.623 307 A CB -0.440 18.574 19.000 0.023 0.000 0.818 307 A HN 0.606 nan 8.150 nan 0.000 0.443 308 L N 0.221 121.453 121.223 0.016 0.000 2.376 308 L HA 0.018 4.353 4.340 -0.009 0.000 0.219 308 L C 2.220 179.090 176.870 -0.001 0.000 1.133 308 L CA 1.639 56.481 54.840 0.004 0.000 0.816 308 L CB -1.202 40.870 42.059 0.022 0.000 0.933 308 L HN 0.327 nan 8.230 nan 0.000 0.449 309 S N -0.785 114.915 115.700 0.001 0.000 2.527 309 S HA 0.136 4.600 4.470 -0.009 0.000 0.222 309 S C 0.976 175.567 174.600 -0.014 0.000 0.985 309 S CA -0.165 58.032 58.200 -0.005 0.000 0.921 309 S CB -0.012 63.187 63.200 -0.001 0.000 0.772 309 S HN 0.224 nan 8.310 nan 0.000 0.529 310 L N 3.000 124.213 121.223 -0.016 0.000 2.426 310 L HA 0.173 4.508 4.340 -0.009 0.000 0.271 310 L C 1.217 178.064 176.870 -0.039 0.000 1.169 310 L CA -0.546 54.279 54.840 -0.024 0.000 0.836 310 L CB 0.151 42.196 42.059 -0.023 0.000 1.112 310 L HN 0.185 nan 8.230 nan 0.000 0.465 311 T N -0.371 114.154 114.554 -0.049 0.000 2.766 311 T HA 0.255 4.600 4.350 -0.009 0.000 0.295 311 T C 1.269 175.912 174.700 -0.096 0.000 1.024 311 T CA -0.143 61.907 62.100 -0.083 0.000 1.018 311 T CB 1.237 70.049 68.868 -0.094 0.000 1.002 311 T HN 0.656 nan 8.240 nan 0.000 0.532 312 A N 1.107 123.826 122.820 -0.167 0.000 1.873 312 A HA -0.139 4.176 4.320 -0.009 0.000 0.218 312 A C 2.065 179.611 177.584 -0.064 0.000 1.193 312 A CA 2.045 53.992 52.037 -0.150 0.000 0.629 312 A CB -1.294 17.505 19.000 -0.336 0.000 0.826 312 A HN 0.917 nan 8.150 nan 0.000 0.447 313 D N -0.619 119.734 120.400 -0.079 0.000 2.149 313 D HA -0.162 4.473 4.640 -0.009 0.000 0.198 313 D C 2.206 178.508 176.300 0.003 0.000 0.990 313 D CA 1.647 55.659 54.000 0.019 0.000 0.839 313 D CB -0.370 40.450 40.800 0.034 0.000 0.948 313 D HN 0.675 nan 8.370 nan 0.000 0.460 314 Q N -0.815 118.974 119.800 -0.019 0.000 2.123 314 Q HA -0.054 4.281 4.340 -0.009 0.000 0.199 314 Q C 2.011 178.004 176.000 -0.013 0.000 0.966 314 Q CA 0.704 56.499 55.803 -0.013 0.000 0.845 314 Q CB -0.048 28.678 28.738 -0.019 0.000 0.907 314 Q HN 0.180 nan 8.270 nan 0.000 0.439 315 M N 0.196 119.785 119.600 -0.019 0.000 2.086 315 M HA -0.135 4.339 4.480 -0.009 0.000 0.261 315 M C 1.914 178.206 176.300 -0.013 0.000 1.067 315 M CA 1.476 56.765 55.300 -0.019 0.000 1.116 315 M CB -0.338 32.248 32.600 -0.024 0.000 1.348 315 M HN 0.003 nan 8.290 nan 0.000 0.407 316 V N -0.568 119.344 119.914 -0.003 0.000 2.287 316 V HA -0.293 3.822 4.120 -0.009 0.000 0.248 316 V C 2.557 178.651 176.094 -0.001 0.000 1.053 316 V CA 2.202 64.501 62.300 -0.000 0.000 1.027 316 V CB -1.308 30.526 31.823 0.019 0.000 0.646 316 V HN 0.698 nan 8.190 nan 0.000 0.447 317 S N -0.504 115.199 115.700 0.005 0.000 2.356 317 S HA -0.205 4.259 4.470 -0.009 0.000 0.223 317 S C 2.144 176.747 174.600 0.005 0.000 1.032 317 S CA 1.705 59.909 58.200 0.007 0.000 1.005 317 S CB -0.386 62.819 63.200 0.009 0.000 0.867 317 S HN 0.631 nan 8.310 nan 0.000 0.449 318 A N 1.413 124.233 122.820 -0.002 0.000 1.902 318 A HA 0.008 4.322 4.320 -0.009 0.000 0.217 318 A C 2.220 179.803 177.584 -0.003 0.000 1.181 318 A CA 1.569 53.603 52.037 -0.005 0.000 0.623 318 A CB -0.848 18.143 19.000 -0.015 0.000 0.818 318 A HN 0.582 nan 8.150 nan 0.000 0.443 319 L N -0.668 120.552 121.223 -0.006 0.000 2.046 319 L HA -0.170 4.164 4.340 -0.009 0.000 0.208 319 L C 2.560 179.450 176.870 0.034 0.000 1.077 319 L CA 0.968 55.813 54.840 0.008 0.000 0.747 319 L CB -0.592 41.461 42.059 -0.009 0.000 0.896 319 L HN 0.373 nan 8.230 nan 0.000 0.432 320 L N -0.443 120.788 121.223 0.014 0.000 2.046 320 L HA -0.237 4.098 4.340 -0.009 0.000 0.208 320 L C 2.260 179.152 176.870 0.037 0.000 1.077 320 L CA 1.108 55.959 54.840 0.018 0.000 0.747 320 L CB -0.727 41.338 42.059 0.010 0.000 0.896 320 L HN 0.298 nan 8.230 nan 0.000 0.432 321 D N 0.467 120.886 120.400 0.033 0.000 2.182 321 D HA -0.170 4.465 4.640 -0.009 0.000 0.201 321 D C 2.017 178.352 176.300 0.059 0.000 0.986 321 D CA 1.570 55.592 54.000 0.037 0.000 0.847 321 D CB 0.026 40.842 40.800 0.026 0.000 0.942 321 D HN 0.353 nan 8.370 nan 0.000 0.467 322 A N 0.614 123.482 122.820 0.080 0.000 2.238 322 A HA -0.034 4.280 4.320 -0.009 0.000 0.208 322 A C 0.841 178.578 177.584 0.254 0.000 1.177 322 A CA 0.059 52.179 52.037 0.138 0.000 0.804 322 A CB 0.050 19.103 19.000 0.089 0.000 0.823 322 A HN -0.081 nan 8.150 nan 0.000 0.482 323 E N 1.896 122.189 120.200 0.156 0.000 2.415 323 E HA 0.150 4.494 4.350 -0.009 0.000 0.263 323 E C -2.114 174.516 176.600 0.050 0.000 0.995 323 E CA -1.223 55.228 56.400 0.084 0.000 0.915 323 E CB 0.447 30.167 29.700 0.033 0.000 0.951 323 E HN 0.369 nan 8.360 nan 0.000 0.449 324 P HA 0.260 nan 4.420 nan 0.000 0.276 324 P C -2.436 174.802 177.300 -0.104 0.000 1.252 324 P CA -1.270 61.798 63.100 -0.053 0.000 0.802 324 P CB -0.344 31.308 31.700 -0.080 0.000 1.035 325 P HA 0.285 nan 4.420 nan 0.000 0.272 325 P C -0.242 176.980 177.300 -0.131 0.000 1.223 325 P CA 0.018 63.017 63.100 -0.169 0.000 0.784 325 P CB 0.599 32.143 31.700 -0.259 0.000 0.923 326 I N 2.531 123.066 120.570 -0.058 0.000 2.325 326 I HA 0.166 4.331 4.170 -0.009 0.000 0.291 326 I C 0.631 176.727 176.117 -0.035 0.000 1.019 326 I CA -0.617 60.652 61.300 -0.052 0.000 1.302 326 I CB 0.407 38.371 38.000 -0.060 0.000 1.401 326 I HN 0.107 nan 8.210 nan 0.000 0.485 327 L N 6.655 127.873 121.223 -0.009 0.000 2.399 327 L HA 0.314 4.649 4.340 -0.009 0.000 0.266 327 L C -0.650 176.234 176.870 0.023 0.000 1.114 327 L CA -0.643 54.244 54.840 0.079 0.000 0.804 327 L CB 0.424 42.553 42.059 0.117 0.000 1.146 327 L HN 0.372 nan 8.230 nan 0.000 0.451 328 Y N 0.329 120.652 120.300 0.040 0.000 2.301 328 Y HA 0.118 4.662 4.550 -0.009 0.000 0.325 328 Y C 0.829 176.763 175.900 0.055 0.000 1.203 328 Y CA 0.040 58.163 58.100 0.039 0.000 1.255 328 Y CB 1.516 39.996 38.460 0.033 0.000 1.232 328 Y HN 0.478 nan 8.280 nan 0.000 0.501 329 S N 2.327 118.130 115.700 0.171 0.000 2.531 329 S HA 0.067 4.532 4.470 -0.009 0.000 0.279 329 S C -0.268 174.434 174.600 0.170 0.000 1.305 329 S CA -0.692 57.591 58.200 0.140 0.000 1.058 329 S CB -0.070 63.188 63.200 0.096 0.000 0.899 329 S HN 0.602 nan 8.310 nan 0.000 0.493 330 E N 2.884 123.172 120.200 0.147 0.000 2.360 330 E HA 0.147 4.492 4.350 -0.009 0.000 0.269 330 E C -1.184 175.531 176.600 0.191 0.000 1.022 330 E CA 0.164 56.651 56.400 0.145 0.000 0.887 330 E CB 0.616 30.374 29.700 0.096 0.000 0.990 330 E HN 0.609 nan 8.360 nan 0.000 0.426 331 Y N 2.213 122.530 120.300 0.028 0.000 2.457 331 Y HA 0.235 4.780 4.550 -0.008 0.000 0.343 331 Y C -1.503 174.396 175.900 -0.001 0.000 0.994 331 Y CA -1.150 56.958 58.100 0.012 0.000 1.031 331 Y CB 1.709 40.180 38.460 0.017 0.000 1.246 331 Y HN 0.367 nan 8.280 nan 0.000 0.449 332 D N 7.995 128.087 120.400 -0.514 0.000 2.469 332 D HA 0.361 4.995 4.640 -0.009 0.000 0.251 332 D C -2.097 173.795 176.300 -0.681 0.000 1.173 332 D CA -2.469 51.272 54.000 -0.432 0.000 0.882 332 D CB 2.317 42.987 40.800 -0.217 0.000 1.129 332 D HN 0.364 nan 8.370 nan 0.000 0.549 333 P HA -0.113 nan 4.420 nan 0.000 0.223 333 P C 1.021 178.158 177.300 -0.272 0.000 1.144 333 P CA 0.977 63.809 63.100 -0.446 0.000 0.783 333 P CB -0.027 31.584 31.700 -0.148 0.000 0.771 334 T N -3.958 110.462 114.554 -0.222 0.000 3.107 334 T HA 0.149 4.494 4.350 -0.009 0.000 0.249 334 T C 1.078 175.687 174.700 -0.152 0.000 1.096 334 T CA -0.131 61.880 62.100 -0.149 0.000 1.012 334 T CB -0.341 68.471 68.868 -0.094 0.000 0.977 334 T HN 0.047 nan 8.240 nan 0.000 0.527 335 R N 1.512 121.889 120.500 -0.205 0.000 2.835 335 R HA 0.270 4.605 4.340 -0.009 0.000 0.290 335 R C -1.901 174.268 176.300 -0.219 0.000 1.410 335 R CA -1.477 54.526 56.100 -0.162 0.000 1.590 335 R CB 1.010 31.242 30.300 -0.113 0.000 1.288 335 R HN 0.263 nan 8.270 nan 0.000 0.637 336 P HA -0.109 nan 4.420 nan 0.000 0.220 336 P C 0.580 177.663 177.300 -0.361 0.000 1.148 336 P CA 1.185 64.020 63.100 -0.442 0.000 0.803 336 P CB 0.200 31.464 31.700 -0.726 0.000 0.782 337 F N 0.540 120.481 119.950 -0.015 0.000 2.754 337 F HA 0.086 4.611 4.527 -0.004 0.000 0.297 337 F C 2.067 177.863 175.800 -0.007 0.000 1.122 337 F CA 0.694 58.690 58.000 -0.006 0.000 1.400 337 F CB -0.734 38.262 39.000 -0.008 0.000 1.117 337 F HN -0.012 nan 8.300 nan 0.000 0.587 338 S N -1.256 114.518 115.700 0.123 0.000 2.568 338 S HA 0.272 4.736 4.470 -0.009 0.000 0.232 338 S C 0.590 175.215 174.600 0.042 0.000 0.975 338 S CA 0.132 58.378 58.200 0.076 0.000 0.949 338 S CB -1.203 62.029 63.200 0.053 0.000 0.829 338 S HN 0.240 nan 8.310 nan 0.000 0.479 339 E N 1.551 121.772 120.200 0.035 0.000 2.820 339 E HA 0.446 4.791 4.350 -0.009 0.000 0.251 339 E C 0.511 177.137 176.600 0.043 0.000 0.944 339 E CA 0.372 56.795 56.400 0.038 0.000 0.955 339 E CB -0.809 28.921 29.700 0.051 0.000 0.904 339 E HN 0.992 nan 8.360 nan 0.000 0.513 340 A N 3.295 126.137 122.820 0.037 0.000 2.492 340 A HA 0.458 4.772 4.320 -0.009 0.000 0.236 340 A C 1.230 178.829 177.584 0.024 0.000 1.078 340 A CA 0.308 52.362 52.037 0.029 0.000 0.773 340 A CB -0.118 18.897 19.000 0.025 0.000 1.023 340 A HN 1.753 nan 8.150 nan 0.000 0.504 341 S N 1.464 117.174 115.700 0.017 0.000 2.598 341 S HA 0.120 4.585 4.470 -0.009 0.000 0.256 341 S C 1.188 175.785 174.600 -0.005 0.000 1.350 341 S CA 0.530 58.734 58.200 0.008 0.000 0.984 341 S CB -0.020 63.183 63.200 0.005 0.000 0.930 341 S HN 0.946 nan 8.310 nan 0.000 0.577 342 M N 0.395 119.983 119.600 -0.020 0.000 2.082 342 M HA -0.101 4.373 4.480 -0.009 0.000 0.258 342 M C 2.044 178.311 176.300 -0.055 0.000 1.069 342 M CA 2.095 57.366 55.300 -0.048 0.000 1.102 342 M CB -0.963 31.597 32.600 -0.067 0.000 1.336 342 M HN 0.805 nan 8.290 nan 0.000 0.404 343 M N -0.088 119.493 119.600 -0.031 0.000 2.159 343 M HA 0.052 4.526 4.480 -0.009 0.000 0.263 343 M C 1.977 178.279 176.300 0.002 0.000 1.063 343 M CA 2.041 57.335 55.300 -0.010 0.000 1.110 343 M CB -1.224 31.389 32.600 0.021 0.000 1.374 343 M HN 0.387 nan 8.290 nan 0.000 0.411 344 G N -0.411 108.392 108.800 0.004 0.000 2.408 344 G HA2 -0.139 3.816 3.960 -0.009 0.000 0.217 344 G HA3 -0.139 3.816 3.960 -0.009 0.000 0.217 344 G C 1.504 176.410 174.900 0.010 0.000 1.150 344 G CA 0.863 45.970 45.100 0.012 0.000 0.776 344 G HN 0.486 nan 8.290 nan 0.000 0.542 345 L N -0.096 121.126 121.223 -0.003 0.000 2.046 345 L HA -0.011 4.323 4.340 -0.009 0.000 0.208 345 L C 2.878 179.737 176.870 -0.018 0.000 1.077 345 L CA 0.684 55.521 54.840 -0.005 0.000 0.747 345 L CB -0.350 41.696 42.059 -0.022 0.000 0.896 345 L HN 0.182 nan 8.230 nan 0.000 0.432 346 L N -1.237 119.953 121.223 -0.055 0.000 2.109 346 L HA -0.145 4.189 4.340 -0.009 0.000 0.207 346 L C 2.603 179.499 176.870 0.042 0.000 1.086 346 L CA 1.199 56.006 54.840 -0.055 0.000 0.760 346 L CB -0.872 41.115 42.059 -0.120 0.000 0.910 346 L HN 0.241 nan 8.230 nan 0.000 0.437 347 T N -0.237 114.343 114.554 0.043 0.000 2.708 347 T HA -0.164 4.180 4.350 -0.009 0.000 0.266 347 T C 1.626 176.357 174.700 0.050 0.000 1.037 347 T CA 1.819 63.955 62.100 0.061 0.000 1.146 347 T CB -0.407 68.490 68.868 0.048 0.000 0.865 347 T HN 0.426 nan 8.240 nan 0.000 0.435 348 N N 0.798 119.522 118.700 0.040 0.000 2.104 348 N HA -0.084 4.651 4.740 -0.009 0.000 0.190 348 N C 1.774 177.319 175.510 0.057 0.000 1.024 348 N CA 0.751 53.826 53.050 0.040 0.000 0.853 348 N CB -0.233 38.277 38.487 0.039 0.000 1.008 348 N HN 0.121 nan 8.380 nan 0.000 0.424 349 L N 1.455 122.721 121.223 0.072 0.000 1.994 349 L HA -0.082 4.253 4.340 -0.009 0.000 0.208 349 L C 2.244 179.180 176.870 0.109 0.000 1.071 349 L CA 1.556 56.455 54.840 0.098 0.000 0.745 349 L CB -0.875 41.254 42.059 0.116 0.000 0.892 349 L HN 0.104 nan 8.230 nan 0.000 0.431 350 A N -0.856 122.036 122.820 0.120 0.000 1.902 350 A HA -0.232 4.083 4.320 -0.009 0.000 0.217 350 A C 2.009 179.633 177.584 0.067 0.000 1.181 350 A CA 1.927 54.046 52.037 0.137 0.000 0.623 350 A CB -0.920 18.195 19.000 0.192 0.000 0.818 350 A HN 0.550 nan 8.150 nan 0.000 0.443 351 D N -0.610 119.806 120.400 0.027 0.000 2.144 351 D HA -0.118 4.517 4.640 -0.009 0.000 0.199 351 D C 2.188 178.482 176.300 -0.009 0.000 0.984 351 D CA 0.992 54.976 54.000 -0.026 0.000 0.834 351 D CB -0.317 40.467 40.800 -0.027 0.000 0.955 351 D HN 0.419 nan 8.370 nan 0.000 0.465 352 R N 0.532 121.051 120.500 0.032 0.000 2.075 352 R HA -0.052 4.282 4.340 -0.009 0.000 0.232 352 R C 2.143 178.502 176.300 0.098 0.000 1.126 352 R CA 0.784 56.914 56.100 0.050 0.000 0.963 352 R CB -0.107 30.245 30.300 0.087 0.000 0.858 352 R HN 0.346 nan 8.270 nan 0.000 0.435 353 E N 0.711 120.985 120.200 0.123 0.000 2.110 353 E HA -0.168 4.176 4.350 -0.009 0.000 0.193 353 E C 2.060 178.731 176.600 0.118 0.000 0.988 353 E CA 0.921 57.413 56.400 0.154 0.000 0.804 353 E CB -0.077 29.701 29.700 0.129 0.000 0.745 353 E HN 0.289 nan 8.360 nan 0.000 0.458 354 L N 0.500 121.752 121.223 0.048 0.000 2.083 354 L HA -0.175 4.160 4.340 -0.009 0.000 0.209 354 L C 2.438 179.306 176.870 -0.003 0.000 1.083 354 L CA 0.590 55.430 54.840 0.000 0.000 0.752 354 L CB -0.385 41.595 42.059 -0.131 0.000 0.899 354 L HN 0.055 nan 8.230 nan 0.000 0.433 355 V N -0.782 119.107 119.914 -0.042 0.000 2.287 355 V HA -0.318 3.796 4.120 -0.009 0.000 0.248 355 V C 2.516 178.565 176.094 -0.076 0.000 1.053 355 V CA 1.735 63.977 62.300 -0.095 0.000 1.027 355 V CB -0.799 30.910 31.823 -0.189 0.000 0.646 355 V HN 0.467 nan 8.190 nan 0.000 0.447 356 H N -1.105 117.995 119.070 0.050 0.000 2.421 356 H HA -0.097 4.454 4.556 -0.009 0.000 0.298 356 H C 2.215 177.612 175.328 0.116 0.000 1.087 356 H CA 1.920 58.011 56.048 0.073 0.000 1.330 356 H CB -0.187 29.610 29.762 0.059 0.000 1.388 356 H HN 0.380 nan 8.280 nan 0.000 0.526 357 M N 0.449 120.178 119.600 0.214 0.000 2.117 357 M HA -0.135 4.340 4.480 -0.009 0.000 0.262 357 M C 2.014 178.481 176.300 0.279 0.000 1.065 357 M CA 1.354 56.802 55.300 0.248 0.000 1.114 357 M CB -0.067 32.642 32.600 0.182 0.000 1.361 357 M HN 0.099 nan 8.290 nan 0.000 0.408 358 I N 0.655 121.317 120.570 0.152 0.000 2.226 358 I HA -0.346 3.819 4.170 -0.009 0.000 0.245 358 I C 1.891 178.059 176.117 0.085 0.000 1.100 358 I CA 1.127 62.486 61.300 0.098 0.000 1.374 358 I CB -0.766 37.270 38.000 0.060 0.000 1.057 358 I HN 0.367 nan 8.210 nan 0.000 0.413 359 N N -0.013 118.756 118.700 0.116 0.000 2.216 359 N HA -0.208 4.526 4.740 -0.009 0.000 0.183 359 N C 1.437 177.011 175.510 0.106 0.000 1.017 359 N CA 1.105 54.216 53.050 0.102 0.000 0.861 359 N CB -0.502 38.056 38.487 0.117 0.000 0.986 359 N HN 0.507 nan 8.380 nan 0.000 0.428 360 W N 2.329 123.624 121.300 -0.008 0.000 2.333 360 W HA -0.157 4.497 4.660 -0.009 0.000 0.316 360 W C 2.315 178.757 176.519 -0.130 0.000 1.215 360 W CA 2.530 59.845 57.345 -0.050 0.000 1.278 360 W CB -0.677 28.755 29.460 -0.046 0.000 1.154 360 W HN 0.064 nan 8.180 nan 0.000 0.486 361 A N 0.713 123.213 122.820 -0.534 0.000 1.917 361 A HA -0.261 4.053 4.320 -0.009 0.000 0.219 361 A C 1.943 179.018 177.584 -0.848 0.000 1.182 361 A CA 2.239 53.570 52.037 -1.176 0.000 0.633 361 A CB -0.854 17.557 19.000 -0.981 0.000 0.819 361 A HN 0.459 nan 8.150 nan 0.000 0.448 362 K N -0.972 119.242 120.400 -0.309 0.000 2.486 362 K HA 0.028 4.343 4.320 -0.009 0.000 0.194 362 K C 1.684 178.250 176.600 -0.057 0.000 1.033 362 K CA 0.598 56.885 56.287 -0.001 0.000 1.004 362 K CB 0.008 32.554 32.500 0.077 0.000 0.798 362 K HN 0.396 nan 8.250 nan 0.000 0.495 363 R N 0.217 120.606 120.500 -0.185 0.000 2.312 363 R HA 0.104 4.438 4.340 -0.009 0.000 0.205 363 R C -0.033 176.141 176.300 -0.210 0.000 0.904 363 R CA -0.093 55.918 56.100 -0.147 0.000 1.052 363 R CB 0.624 30.859 30.300 -0.107 0.000 1.014 363 R HN -0.109 nan 8.270 nan 0.000 0.503 364 V N 4.364 124.058 119.914 -0.367 0.000 2.446 364 V HA 0.075 4.190 4.120 -0.009 0.000 0.276 364 V C -2.101 173.923 176.094 -0.116 0.000 1.030 364 V CA -1.446 60.656 62.300 -0.331 0.000 1.033 364 V CB 0.635 32.126 31.823 -0.554 0.000 0.993 364 V HN -0.003 nan 8.190 nan 0.000 0.477 365 P HA 0.227 nan 4.420 nan 0.000 0.263 365 P C 0.992 178.301 177.300 0.014 0.000 1.195 365 P CA 1.349 64.438 63.100 -0.019 0.000 0.762 365 P CB 0.596 32.283 31.700 -0.023 0.000 0.799 366 G N 2.691 111.534 108.800 0.072 0.000 2.313 366 G HA2 -0.353 3.602 3.960 -0.009 0.000 0.215 366 G HA3 -0.353 3.602 3.960 -0.009 0.000 0.215 366 G C 0.865 175.876 174.900 0.185 0.000 1.023 366 G CA 0.114 45.306 45.100 0.153 0.000 0.626 366 G HN 0.473 nan 8.290 nan 0.000 0.503 367 F N 1.543 121.473 119.950 -0.033 0.000 2.146 367 F HA 0.265 4.786 4.527 -0.009 0.000 0.298 367 F C 2.443 178.227 175.800 -0.028 0.000 1.096 367 F CA 2.329 60.295 58.000 -0.055 0.000 1.275 367 F CB -0.069 38.842 39.000 -0.148 0.000 1.008 367 F HN 0.146 nan 8.300 nan 0.000 0.480 368 V N 0.103 120.050 119.914 0.056 0.000 3.461 368 V HA -0.118 3.996 4.120 -0.009 0.000 0.267 368 V C 1.177 177.223 176.094 -0.080 0.000 1.186 368 V CA 1.301 63.585 62.300 -0.027 0.000 1.154 368 V CB -0.682 31.167 31.823 0.043 0.000 0.802 368 V HN 0.236 nan 8.190 nan 0.000 0.474 369 D N 0.107 120.466 120.400 -0.069 0.000 2.310 369 D HA 0.017 4.652 4.640 -0.009 0.000 0.212 369 D C 0.876 177.057 176.300 -0.198 0.000 0.965 369 D CA 0.543 54.456 54.000 -0.146 0.000 0.879 369 D CB 0.030 40.698 40.800 -0.221 0.000 0.921 369 D HN 0.375 nan 8.370 nan 0.000 0.510 370 L N 0.959 122.062 121.223 -0.199 0.000 2.439 370 L HA 0.146 4.480 4.340 -0.009 0.000 0.261 370 L C 1.266 178.031 176.870 -0.175 0.000 1.153 370 L CA -0.626 54.092 54.840 -0.202 0.000 0.808 370 L CB 0.545 42.422 42.059 -0.302 0.000 1.126 370 L HN -0.051 nan 8.230 nan 0.000 0.460 371 T N -1.544 112.938 114.554 -0.121 0.000 2.855 371 T HA 0.015 4.359 4.350 -0.009 0.000 0.314 371 T C 1.345 176.002 174.700 -0.072 0.000 1.077 371 T CA -0.678 61.378 62.100 -0.073 0.000 1.095 371 T CB 0.703 69.553 68.868 -0.030 0.000 0.987 371 T HN 0.386 nan 8.240 nan 0.000 0.546 372 L N 1.002 122.205 121.223 -0.033 0.000 2.013 372 L HA -0.147 4.188 4.340 -0.009 0.000 0.212 372 L C 2.524 179.403 176.870 0.016 0.000 1.073 372 L CA 2.590 57.420 54.840 -0.016 0.000 0.753 372 L CB -1.665 40.401 42.059 0.011 0.000 0.890 372 L HN 1.037 nan 8.230 nan 0.000 0.432 373 H N -0.248 118.803 119.070 -0.033 0.000 2.352 373 H HA -0.193 4.358 4.556 -0.009 0.000 0.299 373 H C 1.806 177.138 175.328 0.007 0.000 1.097 373 H CA 2.232 58.275 56.048 -0.007 0.000 1.311 373 H CB 0.224 29.974 29.762 -0.020 0.000 1.377 373 H HN 0.287 nan 8.280 nan 0.000 0.504 374 D N -0.008 120.451 120.400 0.099 0.000 2.149 374 D HA -0.124 4.511 4.640 -0.009 0.000 0.201 374 D C 2.239 178.507 176.300 -0.052 0.000 0.972 374 D CA 1.005 55.030 54.000 0.042 0.000 0.835 374 D CB -0.257 40.536 40.800 -0.011 0.000 0.966 374 D HN 0.591 nan 8.370 nan 0.000 0.476 375 Q N 0.202 119.887 119.800 -0.192 0.000 2.061 375 Q HA -0.106 4.229 4.340 -0.009 0.000 0.204 375 Q C 2.340 178.400 176.000 0.101 0.000 0.984 375 Q CA 0.963 56.597 55.803 -0.280 0.000 0.846 375 Q CB -0.058 28.473 28.738 -0.345 0.000 0.902 375 Q HN 0.142 nan 8.270 nan 0.000 0.421 376 V N 0.233 120.170 119.914 0.038 0.000 2.343 376 V HA -0.281 3.834 4.120 -0.009 0.000 0.247 376 V C 2.131 178.254 176.094 0.048 0.000 1.051 376 V CA 2.234 64.563 62.300 0.048 0.000 1.036 376 V CB -0.624 31.187 31.823 -0.019 0.000 0.654 376 V HN 0.441 nan 8.190 nan 0.000 0.451 377 H N 0.135 119.151 119.070 -0.091 0.000 2.290 377 H HA -0.157 4.393 4.556 -0.009 0.000 0.298 377 H C 2.051 177.410 175.328 0.051 0.000 1.087 377 H CA 2.150 58.164 56.048 -0.056 0.000 1.291 377 H CB -0.263 29.437 29.762 -0.104 0.000 1.369 377 H HN 0.324 nan 8.280 nan 0.000 0.492 378 L N -0.367 120.885 121.223 0.048 0.000 2.046 378 L HA -0.169 4.166 4.340 -0.009 0.000 0.208 378 L C 2.659 179.591 176.870 0.104 0.000 1.077 378 L CA 1.043 55.925 54.840 0.070 0.000 0.747 378 L CB -0.447 41.768 42.059 0.261 0.000 0.896 378 L HN 0.322 nan 8.230 nan 0.000 0.432 379 L N -0.367 120.974 121.223 0.197 0.000 2.017 379 L HA -0.238 4.096 4.340 -0.009 0.000 0.208 379 L C 2.570 179.575 176.870 0.224 0.000 1.073 379 L CA 1.354 56.315 54.840 0.202 0.000 0.745 379 L CB -0.288 41.893 42.059 0.203 0.000 0.894 379 L HN 0.276 nan 8.230 nan 0.000 0.432 380 E N -0.964 119.327 120.200 0.153 0.000 2.150 380 E HA -0.217 4.128 4.350 -0.009 0.000 0.193 380 E C 2.277 178.997 176.600 0.201 0.000 0.985 380 E CA 1.261 57.806 56.400 0.241 0.000 0.814 380 E CB 0.042 29.813 29.700 0.118 0.000 0.752 380 E HN 0.532 nan 8.360 nan 0.000 0.466 381 C N -0.308 118.980 119.300 -0.021 0.000 2.457 381 C HA 0.058 4.512 4.460 -0.009 0.000 0.278 381 C C 2.550 177.505 174.990 -0.059 0.000 1.309 381 C CA 0.883 59.852 59.018 -0.081 0.000 1.735 381 C CB -0.549 27.079 27.740 -0.186 0.000 1.992 381 C HN 0.527 nan 8.230 nan 0.000 0.493 382 A N 0.464 123.295 122.820 0.019 0.000 2.220 382 A HA 0.056 4.371 4.320 -0.009 0.000 0.211 382 A C 1.946 179.544 177.584 0.024 0.000 1.176 382 A CA 0.331 52.380 52.037 0.019 0.000 0.834 382 A CB -0.648 18.403 19.000 0.085 0.000 0.868 382 A HN 0.859 nan 8.150 nan 0.000 0.488 383 W N -0.513 120.807 121.300 0.032 0.000 2.358 383 W HA -0.173 4.481 4.660 -0.009 0.000 0.303 383 W C 1.195 177.732 176.519 0.031 0.000 1.208 383 W CA 1.218 58.587 57.345 0.039 0.000 1.274 383 W CB -0.977 28.509 29.460 0.043 0.000 1.138 383 W HN 0.280 nan 8.180 nan 0.000 0.515 384 L N 1.890 122.669 121.223 -0.740 0.000 2.109 384 L HA -0.061 4.274 4.340 -0.009 0.000 0.207 384 L C 2.559 179.280 176.870 -0.248 0.000 1.086 384 L CA 1.950 56.390 54.840 -0.667 0.000 0.760 384 L CB -0.909 40.463 42.059 -1.144 0.000 0.910 384 L HN -0.030 nan 8.230 nan 0.000 0.437 385 E N -0.389 119.687 120.200 -0.207 0.000 2.085 385 E HA -0.245 4.100 4.350 -0.009 0.000 0.194 385 E C 2.230 178.817 176.600 -0.021 0.000 0.994 385 E CA 1.744 58.092 56.400 -0.087 0.000 0.801 385 E CB -0.218 29.448 29.700 -0.057 0.000 0.743 385 E HN 0.548 nan 8.360 nan 0.000 0.453 386 I N 0.891 121.459 120.570 -0.004 0.000 2.252 386 I HA -0.259 3.906 4.170 -0.009 0.000 0.245 386 I C 2.308 178.423 176.117 -0.004 0.000 1.102 386 I CA 0.834 62.124 61.300 -0.017 0.000 1.385 386 I CB -0.128 37.856 38.000 -0.026 0.000 1.064 386 I HN 0.095 nan 8.210 nan 0.000 0.414 387 L N -0.333 120.922 121.223 0.054 0.000 2.046 387 L HA -0.238 4.096 4.340 -0.009 0.000 0.208 387 L C 2.651 179.544 176.870 0.039 0.000 1.077 387 L CA 1.532 56.418 54.840 0.078 0.000 0.747 387 L CB -0.430 41.733 42.059 0.175 0.000 0.896 387 L HN 0.276 nan 8.230 nan 0.000 0.432 388 M N -0.772 118.838 119.600 0.017 0.000 2.086 388 M HA -0.252 4.223 4.480 -0.009 0.000 0.261 388 M C 2.388 178.710 176.300 0.036 0.000 1.067 388 M CA 1.832 57.127 55.300 -0.008 0.000 1.116 388 M CB -0.296 32.283 32.600 -0.034 0.000 1.348 388 M HN 0.238 nan 8.290 nan 0.000 0.407 389 I N 0.074 120.708 120.570 0.107 0.000 2.315 389 I HA -0.160 4.004 4.170 -0.009 0.000 0.248 389 I C 2.253 178.573 176.117 0.338 0.000 1.117 389 I CA 1.355 62.812 61.300 0.261 0.000 1.404 389 I CB -0.379 37.805 38.000 0.307 0.000 1.071 389 I HN 0.289 nan 8.210 nan 0.000 0.419 390 G N 1.089 110.047 108.800 0.263 0.000 2.440 390 G HA2 -0.314 3.640 3.960 -0.009 0.000 0.218 390 G HA3 -0.314 3.640 3.960 -0.009 0.000 0.218 390 G C 1.568 176.497 174.900 0.048 0.000 1.154 390 G CA 0.966 46.201 45.100 0.224 0.000 0.767 390 G HN 0.398 nan 8.290 nan 0.000 0.552 391 L N 0.866 122.070 121.223 -0.031 0.000 2.012 391 L HA -0.035 4.299 4.340 -0.009 0.000 0.210 391 L C 2.907 179.670 176.870 -0.180 0.000 1.073 391 L CA 1.552 56.279 54.840 -0.188 0.000 0.748 391 L CB -0.624 41.242 42.059 -0.322 0.000 0.891 391 L HN 0.086 nan 8.230 nan 0.000 0.431 392 V N -0.768 119.105 119.914 -0.070 0.000 2.343 392 V HA -0.326 3.789 4.120 -0.009 0.000 0.247 392 V C 2.220 178.320 176.094 0.010 0.000 1.051 392 V CA 2.172 64.460 62.300 -0.019 0.000 1.036 392 V CB -1.053 30.828 31.823 0.096 0.000 0.654 392 V HN 0.749 nan 8.190 nan 0.000 0.451 393 W N 2.614 123.789 121.300 -0.209 0.000 2.317 393 W HA -0.291 4.363 4.660 -0.009 0.000 0.318 393 W C 2.678 179.005 176.519 -0.321 0.000 1.227 393 W CA 2.512 59.584 57.345 -0.455 0.000 1.269 393 W CB -0.178 28.535 29.460 -1.245 0.000 1.155 393 W HN 0.318 nan 8.180 nan 0.000 0.484 394 R N 0.128 120.448 120.500 -0.299 0.000 2.316 394 R HA 0.021 4.355 4.340 -0.009 0.000 0.202 394 R C 1.634 177.788 176.300 -0.243 0.000 1.029 394 R CA 1.517 57.428 56.100 -0.315 0.000 1.018 394 R CB -0.651 29.554 30.300 -0.158 0.000 0.888 394 R HN -0.092 nan 8.270 nan 0.000 0.471 395 S N 0.629 116.191 115.700 -0.231 0.000 2.517 395 S HA 0.165 4.629 4.470 -0.009 0.000 0.214 395 S C 1.560 176.086 174.600 -0.124 0.000 0.991 395 S CA -0.001 58.109 58.200 -0.149 0.000 0.906 395 S CB 0.093 63.163 63.200 -0.216 0.000 0.789 395 S HN 0.224 nan 8.310 nan 0.000 0.513 396 M N 1.291 120.746 119.600 -0.241 0.000 2.202 396 M HA -0.086 4.389 4.480 -0.009 0.000 0.262 396 M C 1.422 177.578 176.300 -0.240 0.000 1.063 396 M CA 1.221 56.377 55.300 -0.239 0.000 1.097 396 M CB -0.198 32.184 32.600 -0.363 0.000 1.382 396 M HN 0.136 nan 8.290 nan 0.000 0.413 397 E N -0.583 119.434 120.200 -0.304 0.000 2.512 397 E HA -0.015 4.330 4.350 -0.009 0.000 0.195 397 E C -0.141 176.135 176.600 -0.540 0.000 1.083 397 E CA 0.596 56.760 56.400 -0.394 0.000 0.873 397 E CB -0.045 29.379 29.700 -0.459 0.000 0.897 397 E HN 0.573 nan 8.360 nan 0.000 0.514 398 H N 0.482 119.458 119.070 -0.156 0.000 2.423 398 H HA 0.260 4.811 4.556 -0.008 0.000 0.237 398 H C -2.415 172.849 175.328 -0.107 0.000 1.391 398 H CA -2.065 53.910 56.048 -0.121 0.000 1.453 398 H CB 0.692 30.380 29.762 -0.125 0.000 1.484 398 H HN -0.063 nan 8.280 nan 0.000 0.505 399 P HA 0.020 nan 4.420 nan 0.000 0.264 399 P C 1.205 178.500 177.300 -0.010 0.000 1.193 399 P CA 1.123 64.205 63.100 -0.030 0.000 0.763 399 P CB 0.687 32.361 31.700 -0.043 0.000 0.810 400 G N 1.874 110.665 108.800 -0.016 0.000 2.176 400 G HA2 -0.230 3.725 3.960 -0.009 0.000 0.253 400 G HA3 -0.230 3.725 3.960 -0.009 0.000 0.253 400 G C 0.007 174.908 174.900 0.001 0.000 0.979 400 G CA -0.003 45.096 45.100 -0.002 0.000 0.641 400 G HN 0.564 nan 8.290 nan 0.000 0.530 401 K N -0.643 119.747 120.400 -0.017 0.000 2.400 401 K HA 0.809 5.124 4.320 -0.009 0.000 0.246 401 K C -0.782 175.741 176.600 -0.128 0.000 0.995 401 K CA -0.990 55.272 56.287 -0.041 0.000 0.840 401 K CB 2.144 34.630 32.500 -0.023 0.000 1.293 401 K HN 0.083 nan 8.250 nan 0.000 0.445 402 L N 2.277 123.388 121.223 -0.187 0.000 2.343 402 L HA 0.347 4.682 4.340 -0.009 0.000 0.278 402 L C -0.845 175.833 176.870 -0.320 0.000 0.996 402 L CA -0.936 53.684 54.840 -0.367 0.000 0.831 402 L CB 1.525 43.221 42.059 -0.605 0.000 1.232 402 L HN 0.380 nan 8.230 nan 0.000 0.413 403 L N 3.207 124.200 121.223 -0.384 0.000 2.387 403 L HA 0.246 4.581 4.340 -0.009 0.000 0.267 403 L C 0.546 177.239 176.870 -0.295 0.000 1.197 403 L CA 0.419 55.061 54.840 -0.330 0.000 1.070 403 L CB -0.190 41.637 42.059 -0.387 0.000 1.349 403 L HN 0.414 nan 8.230 nan 0.000 0.422 404 F N 2.497 122.346 119.950 -0.167 0.000 2.171 404 F HA 0.064 4.587 4.527 -0.007 0.000 0.300 404 F C 1.472 177.205 175.800 -0.112 0.000 1.090 404 F CA 1.195 59.127 58.000 -0.114 0.000 1.293 404 F CB -0.101 38.857 39.000 -0.069 0.000 1.013 404 F HN 0.558 nan 8.300 nan 0.000 0.486 405 A N -1.851 120.980 122.820 0.018 0.000 2.609 405 A HA 0.507 4.822 4.320 -0.009 0.000 0.291 405 A C -2.093 175.369 177.584 -0.202 0.000 1.096 405 A CA -1.091 50.878 52.037 -0.113 0.000 0.684 405 A CB 0.383 19.346 19.000 -0.061 0.000 1.282 405 A HN -0.165 nan 8.150 nan 0.000 0.412 406 P HA -0.131 nan 4.420 nan 0.000 0.217 406 P C 0.627 177.826 177.300 -0.167 0.000 1.148 406 P CA 1.776 64.681 63.100 -0.325 0.000 0.828 406 P CB 0.048 31.398 31.700 -0.584 0.000 0.783 407 N N -0.764 117.871 118.700 -0.109 0.000 2.279 407 N HA 0.110 4.845 4.740 -0.009 0.000 0.226 407 N C -0.265 175.224 175.510 -0.034 0.000 1.126 407 N CA -0.083 52.956 53.050 -0.019 0.000 0.846 407 N CB -0.193 38.339 38.487 0.076 0.000 1.050 407 N HN 0.085 nan 8.380 nan 0.000 0.502 408 L N 0.503 121.703 121.223 -0.038 0.000 2.440 408 L HA 0.415 4.750 4.340 -0.009 0.000 0.261 408 L C -1.855 175.030 176.870 0.025 0.000 1.382 408 L CA -0.638 54.204 54.840 0.002 0.000 0.871 408 L CB 1.063 43.145 42.059 0.038 0.000 1.052 408 L HN 0.059 nan 8.230 nan 0.000 0.509 409 L N 3.914 125.121 121.223 -0.027 0.000 2.262 409 L HA 0.646 4.980 4.340 -0.009 0.000 0.288 409 L C -1.377 175.499 176.870 0.010 0.000 1.035 409 L CA -0.033 54.767 54.840 -0.066 0.000 0.820 409 L CB 0.991 42.948 42.059 -0.170 0.000 1.204 409 L HN 0.406 nan 8.230 nan 0.000 0.424 410 L N 4.008 125.282 121.223 0.086 0.000 2.334 410 L HA 0.528 4.862 4.340 -0.009 0.000 0.276 410 L C -0.511 176.433 176.870 0.123 0.000 1.014 410 L CA -1.044 53.883 54.840 0.144 0.000 0.815 410 L CB 1.881 44.111 42.059 0.285 0.000 1.268 410 L HN 0.636 nan 8.230 nan 0.000 0.428 411 D N 0.470 120.950 120.400 0.134 0.000 2.388 411 D HA 0.189 4.824 4.640 -0.009 0.000 0.254 411 D C 0.996 177.434 176.300 0.229 0.000 1.111 411 D CA -0.806 53.267 54.000 0.123 0.000 0.993 411 D CB 0.966 41.813 40.800 0.078 0.000 1.118 411 D HN 0.471 nan 8.370 nan 0.000 0.502 412 R N 0.485 121.103 120.500 0.197 0.000 2.112 412 R HA -0.281 4.054 4.340 -0.009 0.000 0.242 412 R C 0.995 177.406 176.300 0.186 0.000 1.137 412 R CA 1.904 58.159 56.100 0.258 0.000 0.944 412 R CB -0.490 29.898 30.300 0.146 0.000 0.857 412 R HN 0.455 nan 8.270 nan 0.000 0.435 413 N N 0.588 119.350 118.700 0.103 0.000 2.364 413 N HA -0.139 4.595 4.740 -0.009 0.000 0.183 413 N C 1.462 176.985 175.510 0.021 0.000 1.022 413 N CA 1.185 54.263 53.050 0.045 0.000 0.883 413 N CB -0.092 38.415 38.487 0.033 0.000 0.965 413 N HN 0.480 nan 8.380 nan 0.000 0.438 414 Q N -0.552 119.287 119.800 0.066 0.000 2.364 414 Q HA 0.047 4.382 4.340 -0.009 0.000 0.207 414 Q C 1.963 177.891 176.000 -0.120 0.000 0.970 414 Q CA 0.928 56.749 55.803 0.030 0.000 0.888 414 Q CB -0.117 28.683 28.738 0.103 0.000 0.951 414 Q HN 0.414 nan 8.270 nan 0.000 0.469 415 G N 1.204 109.843 108.800 -0.269 0.000 2.448 415 G HA2 -0.173 3.781 3.960 -0.009 0.000 0.219 415 G HA3 -0.173 3.781 3.960 -0.009 0.000 0.219 415 G C 0.488 175.110 174.900 -0.463 0.000 1.127 415 G CA 0.241 44.793 45.100 -0.914 0.000 0.766 415 G HN 0.184 nan 8.290 nan 0.000 0.552 419 E N 2.990 123.204 120.200 0.025 0.000 2.529 419 E HA 0.382 4.726 4.350 -0.009 0.000 0.259 419 E C 1.404 178.089 176.600 0.141 0.000 0.966 419 E CA 1.493 57.919 56.400 0.044 0.000 0.937 419 E CB 0.730 30.448 29.700 0.030 0.000 0.923 419 E HN 2.520 nan 8.360 nan 0.000 0.468 420 G N 3.817 112.666 108.800 0.081 0.000 2.225 420 G HA2 -0.407 3.547 3.960 -0.009 0.000 0.254 420 G HA3 -0.407 3.547 3.960 -0.009 0.000 0.254 420 G C 0.979 175.852 174.900 -0.045 0.000 0.988 420 G CA 0.732 45.903 45.100 0.118 0.000 0.625 420 G HN 0.731 nan 8.290 nan 0.000 0.527 421 M N 0.373 119.866 119.600 -0.177 0.000 2.447 421 M HA 0.341 4.815 4.480 -0.009 0.000 0.264 421 M C 2.324 178.452 176.300 -0.288 0.000 1.095 421 M CA 1.739 56.828 55.300 -0.352 0.000 1.125 421 M CB 0.050 32.375 32.600 -0.458 0.000 1.389 421 M HN 0.290 nan 8.290 nan 0.000 0.459 422 V N 0.712 120.496 119.914 -0.216 0.000 2.427 422 V HA -0.234 3.881 4.120 -0.009 0.000 0.248 422 V C 1.666 177.769 176.094 0.016 0.000 1.051 422 V CA 2.131 64.349 62.300 -0.138 0.000 1.048 422 V CB -0.323 31.446 31.823 -0.090 0.000 0.666 422 V HN 0.493 nan 8.190 nan 0.000 0.456 423 E N 0.497 120.704 120.200 0.011 0.000 2.086 423 E HA -0.242 4.103 4.350 -0.009 0.000 0.200 423 E C 1.882 178.534 176.600 0.087 0.000 1.012 423 E CA 2.352 58.783 56.400 0.051 0.000 0.812 423 E CB -0.428 29.296 29.700 0.041 0.000 0.743 423 E HN 0.703 nan 8.360 nan 0.000 0.453 424 I N -0.428 120.187 120.570 0.076 0.000 2.252 424 I HA -0.210 3.955 4.170 -0.009 0.000 0.245 424 I C 1.766 178.034 176.117 0.252 0.000 1.102 424 I CA 0.598 61.970 61.300 0.119 0.000 1.385 424 I CB -0.207 37.835 38.000 0.070 0.000 1.064 424 I HN 0.032 nan 8.210 nan 0.000 0.414 425 F N 1.563 121.523 119.950 0.016 0.000 2.126 425 F HA -0.259 4.263 4.527 -0.009 0.000 0.299 425 F C 2.320 178.137 175.800 0.029 0.000 1.096 425 F CA 1.373 59.397 58.000 0.040 0.000 1.255 425 F CB -0.945 38.085 39.000 0.050 0.000 0.997 425 F HN 0.137 nan 8.300 nan 0.000 0.479 426 D N -0.346 120.189 120.400 0.224 0.000 2.104 426 D HA -0.200 4.434 4.640 -0.009 0.000 0.194 426 D C 2.439 178.804 176.300 0.108 0.000 0.994 426 D CA 1.353 55.431 54.000 0.130 0.000 0.830 426 D CB -0.409 40.453 40.800 0.102 0.000 0.959 426 D HN 0.249 nan 8.370 nan 0.000 0.452 427 M N -0.183 119.498 119.600 0.136 0.000 2.159 427 M HA -0.095 4.379 4.480 -0.009 0.000 0.263 427 M C 2.273 178.675 176.300 0.170 0.000 1.063 427 M CA 0.902 56.319 55.300 0.195 0.000 1.110 427 M CB -0.150 32.564 32.600 0.191 0.000 1.374 427 M HN -0.010 nan 8.290 nan 0.000 0.411 428 L N -0.088 121.173 121.223 0.063 0.000 2.093 428 L HA -0.191 4.144 4.340 -0.009 0.000 0.208 428 L C 2.322 179.157 176.870 -0.059 0.000 1.085 428 L CA 1.006 55.830 54.840 -0.027 0.000 0.755 428 L CB -0.562 41.431 42.059 -0.112 0.000 0.904 428 L HN 0.319 nan 8.230 nan 0.000 0.435 429 L N -0.510 120.689 121.223 -0.041 0.000 2.083 429 L HA -0.187 4.148 4.340 -0.009 0.000 0.209 429 L C 2.838 179.675 176.870 -0.056 0.000 1.083 429 L CA 1.105 55.913 54.840 -0.053 0.000 0.752 429 L CB -0.717 41.331 42.059 -0.018 0.000 0.899 429 L HN 0.251 nan 8.230 nan 0.000 0.433 430 A N -0.457 122.341 122.820 -0.037 0.000 1.972 430 A HA -0.166 4.148 4.320 -0.009 0.000 0.219 430 A C 2.331 179.822 177.584 -0.155 0.000 1.169 430 A CA 2.126 54.112 52.037 -0.085 0.000 0.635 430 A CB -0.723 18.221 19.000 -0.093 0.000 0.810 430 A HN 0.398 nan 8.150 nan 0.000 0.446 431 T N -0.500 113.969 114.554 -0.141 0.000 2.737 431 T HA -0.091 4.253 4.350 -0.009 0.000 0.265 431 T C 2.255 176.712 174.700 -0.405 0.000 1.038 431 T CA 1.504 63.419 62.100 -0.309 0.000 1.144 431 T CB -0.325 68.411 68.868 -0.220 0.000 0.866 431 T HN 0.430 nan 8.240 nan 0.000 0.434 432 S N 1.050 116.625 115.700 -0.208 0.000 2.365 432 S HA -0.155 4.310 4.470 -0.009 0.000 0.225 432 S C 2.402 176.963 174.600 -0.065 0.000 1.039 432 S CA 1.475 59.613 58.200 -0.104 0.000 1.033 432 S CB -0.539 62.606 63.200 -0.092 0.000 0.887 432 S HN 0.510 nan 8.310 nan 0.000 0.447 433 S N 0.598 116.247 115.700 -0.084 0.000 2.368 433 S HA -0.113 4.352 4.470 -0.009 0.000 0.225 433 S C 1.978 176.553 174.600 -0.041 0.000 1.030 433 S CA 1.345 59.512 58.200 -0.056 0.000 0.999 433 S CB -0.242 62.922 63.200 -0.061 0.000 0.844 433 S HN 0.358 nan 8.310 nan 0.000 0.459 434 R N 0.542 120.987 120.500 -0.093 0.000 2.073 434 R HA 0.027 4.362 4.340 -0.009 0.000 0.234 434 R C 1.817 178.181 176.300 0.107 0.000 1.134 434 R CA 1.870 57.938 56.100 -0.054 0.000 0.952 434 R CB -1.236 28.972 30.300 -0.153 0.000 0.850 434 R HN 0.439 nan 8.270 nan 0.000 0.433 435 F N 0.633 120.593 119.950 0.016 0.000 2.161 435 F HA -0.063 4.459 4.527 -0.009 0.000 0.300 435 F C 2.286 178.092 175.800 0.010 0.000 1.089 435 F CA 1.193 59.216 58.000 0.039 0.000 1.282 435 F CB -0.676 38.364 39.000 0.067 0.000 1.010 435 F HN 0.067 nan 8.300 nan 0.000 0.485 436 R N -0.618 119.980 120.500 0.163 0.000 2.075 436 R HA -0.152 4.182 4.340 -0.009 0.000 0.232 436 R C 2.287 178.614 176.300 0.045 0.000 1.126 436 R CA 1.382 57.513 56.100 0.053 0.000 0.963 436 R CB -0.423 29.875 30.300 -0.004 0.000 0.858 436 R HN 0.256 nan 8.270 nan 0.000 0.435 437 M N -0.284 119.344 119.600 0.048 0.000 2.296 437 M HA -0.107 4.368 4.480 -0.009 0.000 0.265 437 M C 1.839 178.168 176.300 0.048 0.000 1.064 437 M CA 1.444 56.763 55.300 0.033 0.000 1.109 437 M CB 0.198 32.809 32.600 0.019 0.000 1.396 437 M HN 0.157 nan 8.290 nan 0.000 0.430 438 M N -1.218 118.434 119.600 0.087 0.000 2.556 438 M HA -0.010 4.465 4.480 -0.009 0.000 0.245 438 M C 0.424 176.764 176.300 0.068 0.000 1.128 438 M CA 0.347 55.699 55.300 0.087 0.000 1.069 438 M CB -0.273 32.410 32.600 0.138 0.000 1.469 438 M HN 0.337 nan 8.290 nan 0.000 0.494 439 N N 2.092 120.829 118.700 0.062 0.000 2.725 439 N HA -0.175 4.560 4.740 -0.009 0.000 0.251 439 N C -0.608 174.939 175.510 0.063 0.000 1.031 439 N CA -0.356 52.721 53.050 0.045 0.000 0.720 439 N CB -0.521 37.981 38.487 0.026 0.000 0.930 439 N HN 0.208 nan 8.380 nan 0.000 0.543 440 L N 1.450 122.721 121.223 0.081 0.000 2.578 440 L HA -0.002 4.332 4.340 -0.009 0.000 0.279 440 L C 0.335 177.309 176.870 0.174 0.000 1.227 440 L CA 0.920 55.793 54.840 0.054 0.000 0.900 440 L CB 0.757 42.747 42.059 -0.116 0.000 1.144 440 L HN 0.174 nan 8.230 nan 0.000 0.496 441 Q N 3.533 123.396 119.800 0.105 0.000 2.214 441 Q HA 0.305 4.640 4.340 -0.009 0.000 0.251 441 Q C 1.040 177.031 176.000 -0.016 0.000 0.936 441 Q CA 0.307 56.193 55.803 0.138 0.000 0.894 441 Q CB 1.341 30.111 28.738 0.053 0.000 1.252 441 Q HN 0.870 nan 8.270 nan 0.000 0.448 442 G N 1.623 110.410 108.800 -0.022 0.000 2.476 442 G HA2 -0.311 3.644 3.960 -0.009 0.000 0.218 442 G HA3 -0.311 3.644 3.960 -0.009 0.000 0.218 442 G C 0.924 175.664 174.900 -0.267 0.000 1.164 442 G CA 0.970 45.816 45.100 -0.424 0.000 0.768 442 G HN 0.581 nan 8.290 nan 0.000 0.560 443 E N 0.641 120.767 120.200 -0.122 0.000 2.153 443 E HA -0.041 4.303 4.350 -0.009 0.000 0.194 443 E C 2.385 178.910 176.600 -0.125 0.000 0.988 443 E CA 1.205 57.543 56.400 -0.103 0.000 0.811 443 E CB -0.123 29.548 29.700 -0.048 0.000 0.746 443 E HN 0.640 nan 8.360 nan 0.000 0.466 444 E N -0.135 119.994 120.200 -0.119 0.000 2.047 444 E HA -0.163 4.182 4.350 -0.009 0.000 0.191 444 E C 1.817 178.318 176.600 -0.165 0.000 0.987 444 E CA 0.934 57.266 56.400 -0.113 0.000 0.799 444 E CB -0.264 29.387 29.700 -0.083 0.000 0.752 444 E HN 0.286 nan 8.360 nan 0.000 0.449 445 F N 1.607 121.301 119.950 -0.426 0.000 2.091 445 F HA -0.249 4.273 4.527 -0.009 0.000 0.299 445 F C 2.002 177.596 175.800 -0.343 0.000 1.103 445 F CA 1.197 58.900 58.000 -0.494 0.000 1.228 445 F CB -0.454 37.985 39.000 -0.935 0.000 0.984 445 F HN -0.203 nan 8.300 nan 0.000 0.477 446 V N -0.191 119.300 119.914 -0.706 0.000 2.343 446 V HA -0.336 3.779 4.120 -0.009 0.000 0.247 446 V C 2.687 178.580 176.094 -0.335 0.000 1.051 446 V CA 1.875 63.793 62.300 -0.636 0.000 1.036 446 V CB -1.106 30.520 31.823 -0.330 0.000 0.654 446 V HN 0.638 nan 8.190 nan 0.000 0.451 447 C N -0.373 118.797 119.300 -0.217 0.000 2.429 447 C HA -0.100 4.355 4.460 -0.009 0.000 0.277 447 C C 2.629 177.558 174.990 -0.102 0.000 1.262 447 C CA 0.684 59.633 59.018 -0.115 0.000 1.733 447 C CB -1.099 26.600 27.740 -0.069 0.000 2.010 447 C HN 0.515 nan 8.230 nan 0.000 0.483 448 L N 0.560 121.703 121.223 -0.134 0.000 2.079 448 L HA -0.191 4.144 4.340 -0.009 0.000 0.210 448 L C 2.717 179.546 176.870 -0.069 0.000 1.081 448 L CA 1.509 56.309 54.840 -0.068 0.000 0.752 448 L CB -0.658 41.384 42.059 -0.027 0.000 0.896 448 L HN 0.406 nan 8.230 nan 0.000 0.433 449 K N -0.418 119.865 120.400 -0.195 0.000 2.057 449 K HA -0.140 4.175 4.320 -0.009 0.000 0.207 449 K C 2.313 178.987 176.600 0.122 0.000 1.049 449 K CA 1.651 57.868 56.287 -0.117 0.000 0.931 449 K CB -0.122 32.161 32.500 -0.362 0.000 0.714 449 K HN 0.175 nan 8.250 nan 0.000 0.440 450 S N 1.207 116.973 115.700 0.110 0.000 2.383 450 S HA -0.064 4.400 4.470 -0.009 0.000 0.227 450 S C 1.955 176.578 174.600 0.038 0.000 1.026 450 S CA 0.858 59.107 58.200 0.082 0.000 0.981 450 S CB -0.142 63.054 63.200 -0.006 0.000 0.818 450 S HN 0.202 nan 8.310 nan 0.000 0.472 451 I N 1.287 121.874 120.570 0.028 0.000 2.179 451 I HA -0.201 3.963 4.170 -0.009 0.000 0.242 451 I C 1.994 178.143 176.117 0.054 0.000 1.088 451 I CA 1.204 62.525 61.300 0.036 0.000 1.357 451 I CB -0.343 37.680 38.000 0.038 0.000 1.051 451 I HN 0.261 nan 8.210 nan 0.000 0.409 452 I N 0.049 120.658 120.570 0.065 0.000 2.163 452 I HA -0.326 3.838 4.170 -0.009 0.000 0.243 452 I C 2.532 178.697 176.117 0.080 0.000 1.085 452 I CA 1.262 62.606 61.300 0.073 0.000 1.347 452 I CB -0.336 37.706 38.000 0.069 0.000 1.044 452 I HN 0.250 nan 8.210 nan 0.000 0.408 453 L N 0.718 122.006 121.223 0.109 0.000 2.012 453 L HA -0.208 4.127 4.340 -0.009 0.000 0.210 453 L C 2.229 179.152 176.870 0.089 0.000 1.073 453 L CA 1.976 56.872 54.840 0.094 0.000 0.748 453 L CB -0.404 41.661 42.059 0.010 0.000 0.891 453 L HN 0.147 nan 8.230 nan 0.000 0.431 454 L N -0.840 120.420 121.223 0.061 0.000 2.341 454 L HA -0.079 4.255 4.340 -0.009 0.000 0.214 454 L C 2.293 179.149 176.870 -0.024 0.000 1.115 454 L CA 1.053 55.918 54.840 0.042 0.000 0.820 454 L CB -0.583 41.481 42.059 0.009 0.000 0.944 454 L HN 0.487 nan 8.230 nan 0.000 0.452 455 N N -0.590 118.106 118.700 -0.006 0.000 2.368 455 N HA -0.095 4.639 4.740 -0.009 0.000 0.178 455 N C 1.829 177.311 175.510 -0.046 0.000 1.021 455 N CA 0.749 53.776 53.050 -0.037 0.000 0.875 455 N CB 0.337 38.861 38.487 0.063 0.000 1.020 455 N HN 0.091 nan 8.380 nan 0.000 0.433 456 S N -0.328 115.384 115.700 0.019 0.000 2.383 456 S HA -0.068 4.396 4.470 -0.009 0.000 0.229 456 S C 1.592 176.210 174.600 0.029 0.000 1.030 456 S CA 1.397 59.623 58.200 0.044 0.000 1.002 456 S CB -0.313 62.903 63.200 0.027 0.000 0.829 456 S HN 0.581 nan 8.310 nan 0.000 0.467 457 G N -0.153 108.640 108.800 -0.013 0.000 3.233 457 G HA2 0.163 4.117 3.960 -0.009 0.000 0.234 457 G HA3 0.163 4.117 3.960 -0.009 0.000 0.234 457 G C 1.067 176.054 174.900 0.145 0.000 1.137 457 G CA -0.023 45.095 45.100 0.031 0.000 0.763 457 G HN 0.359 nan 8.290 nan 0.000 0.549 458 V N 0.156 119.996 119.914 -0.123 0.000 2.515 458 V HA -0.106 4.009 4.120 -0.009 0.000 0.250 458 V C 2.175 178.136 176.094 -0.222 0.000 1.058 458 V CA 1.547 63.685 62.300 -0.269 0.000 1.064 458 V CB -0.386 31.106 31.823 -0.552 0.000 0.675 458 V HN 0.500 nan 8.190 nan 0.000 0.461 459 Y N 1.102 121.474 120.300 0.119 0.000 2.420 459 Y HA 0.134 4.678 4.550 -0.009 0.000 0.292 459 Y C 1.805 177.764 175.900 0.097 0.000 1.119 459 Y CA 0.512 58.672 58.100 0.101 0.000 1.229 459 Y CB -1.197 37.318 38.460 0.092 0.000 1.026 459 Y HN 0.417 nan 8.280 nan 0.000 0.554 466 L N 2.591 123.807 121.223 -0.012 0.000 1.976 466 L HA 0.176 4.511 4.340 -0.009 0.000 0.223 466 L C 3.138 180.000 176.870 -0.013 0.000 1.081 466 L CA 3.996 58.830 54.840 -0.010 0.000 0.784 466 L CB -2.106 39.946 42.059 -0.012 0.000 0.896 466 L HN 1.652 nan 8.230 nan 0.000 0.438 467 K N -1.208 119.178 120.400 -0.023 0.000 2.209 467 K HA -0.095 4.219 4.320 -0.009 0.000 0.204 467 K C 2.597 179.178 176.600 -0.031 0.000 1.048 467 K CA 1.858 58.127 56.287 -0.031 0.000 0.940 467 K CB -1.250 31.226 32.500 -0.041 0.000 0.729 467 K HN 0.782 nan 8.250 nan 0.000 0.451 468 S N 0.388 116.069 115.700 -0.031 0.000 2.353 468 S HA -0.096 4.368 4.470 -0.009 0.000 0.222 468 S C 2.029 176.622 174.600 -0.012 0.000 1.035 468 S CA 1.530 59.712 58.200 -0.030 0.000 1.025 468 S CB -0.336 62.847 63.200 -0.029 0.000 0.902 468 S HN 0.531 nan 8.310 nan 0.000 0.440 469 L N 1.186 122.410 121.223 0.001 0.000 2.056 469 L HA -0.054 4.281 4.340 -0.009 0.000 0.207 469 L C 2.777 179.662 176.870 0.025 0.000 1.078 469 L CA 1.142 55.995 54.840 0.022 0.000 0.749 469 L CB -0.696 41.378 42.059 0.025 0.000 0.901 469 L HN 0.291 nan 8.230 nan 0.000 0.433 470 E N 0.490 120.697 120.200 0.011 0.000 2.097 470 E HA -0.235 4.110 4.350 -0.009 0.000 0.196 470 E C 2.057 178.669 176.600 0.020 0.000 1.000 470 E CA 1.346 57.753 56.400 0.012 0.000 0.804 470 E CB -0.121 29.573 29.700 -0.010 0.000 0.740 470 E HN 0.574 nan 8.360 nan 0.000 0.454 471 E N 0.234 120.433 120.200 -0.002 0.000 2.072 471 E HA -0.133 4.212 4.350 -0.009 0.000 0.190 471 E C 2.355 178.953 176.600 -0.003 0.000 0.982 471 E CA 1.371 57.770 56.400 -0.002 0.000 0.803 471 E CB -0.152 29.527 29.700 -0.036 0.000 0.755 471 E HN 0.240 nan 8.360 nan 0.000 0.453 472 K N 1.733 122.117 120.400 -0.027 0.000 2.097 472 K HA -0.212 4.103 4.320 -0.009 0.000 0.206 472 K C 1.570 178.143 176.600 -0.045 0.000 1.049 472 K CA 1.972 58.204 56.287 -0.090 0.000 0.933 472 K CB -0.980 31.507 32.500 -0.020 0.000 0.717 472 K HN 0.230 nan 8.250 nan 0.000 0.442 473 D N -0.558 119.883 120.400 0.069 0.000 2.092 473 D HA -0.256 4.378 4.640 -0.009 0.000 0.193 473 D C 1.936 178.291 176.300 0.091 0.000 0.994 473 D CA 1.866 55.935 54.000 0.115 0.000 0.828 473 D CB -0.251 40.604 40.800 0.092 0.000 0.963 473 D HN 0.709 nan 8.370 nan 0.000 0.450 474 H N -0.223 118.835 119.070 -0.019 0.000 2.319 474 H HA -0.053 4.498 4.556 -0.009 0.000 0.299 474 H C 2.082 177.382 175.328 -0.047 0.000 1.092 474 H CA 2.032 58.062 56.048 -0.030 0.000 1.302 474 H CB -0.385 29.349 29.762 -0.047 0.000 1.373 474 H HN 0.270 nan 8.280 nan 0.000 0.497 475 I N -0.054 120.417 120.570 -0.166 0.000 2.163 475 I HA -0.345 3.820 4.170 -0.009 0.000 0.243 475 I C 2.266 178.247 176.117 -0.227 0.000 1.085 475 I CA 1.516 62.661 61.300 -0.258 0.000 1.347 475 I CB -0.420 37.406 38.000 -0.290 0.000 1.044 475 I HN 0.457 nan 8.210 nan 0.000 0.408 476 H N 0.839 119.864 119.070 -0.076 0.000 2.389 476 H HA -0.054 4.497 4.556 -0.009 0.000 0.299 476 H C 2.430 177.722 175.328 -0.061 0.000 1.081 476 H CA 1.176 57.196 56.048 -0.048 0.000 1.345 476 H CB -0.205 29.551 29.762 -0.010 0.000 1.393 476 H HN 0.327 nan 8.280 nan 0.000 0.520 477 R N -0.001 120.511 120.500 0.021 0.000 2.081 477 R HA -0.073 4.262 4.340 -0.009 0.000 0.235 477 R C 2.441 178.692 176.300 -0.082 0.000 1.131 477 R CA 1.174 57.256 56.100 -0.030 0.000 0.960 477 R CB -0.190 30.085 30.300 -0.042 0.000 0.856 477 R HN 0.075 nan 8.270 nan 0.000 0.436 478 V N 1.417 121.223 119.914 -0.180 0.000 2.358 478 V HA -0.198 3.917 4.120 -0.009 0.000 0.246 478 V C 2.301 178.352 176.094 -0.072 0.000 1.047 478 V CA 1.475 63.680 62.300 -0.158 0.000 1.035 478 V CB -0.419 31.262 31.823 -0.237 0.000 0.658 478 V HN 0.272 nan 8.190 nan 0.000 0.452 479 L N -0.085 121.112 121.223 -0.043 0.000 2.042 479 L HA -0.229 4.106 4.340 -0.009 0.000 0.210 479 L C 2.409 179.291 176.870 0.020 0.000 1.076 479 L CA 1.715 56.561 54.840 0.010 0.000 0.749 479 L CB -0.700 41.398 42.059 0.066 0.000 0.893 479 L HN 0.349 nan 8.230 nan 0.000 0.432 480 D N -0.299 120.114 120.400 0.021 0.000 2.117 480 D HA -0.168 4.467 4.640 -0.009 0.000 0.197 480 D C 2.224 178.528 176.300 0.007 0.000 0.987 480 D CA 0.942 54.954 54.000 0.019 0.000 0.829 480 D CB -0.082 40.728 40.800 0.017 0.000 0.961 480 D HN 0.102 nan 8.370 nan 0.000 0.460 481 K N 0.453 120.847 120.400 -0.010 0.000 2.097 481 K HA -0.040 4.275 4.320 -0.009 0.000 0.206 481 K C 2.249 178.843 176.600 -0.010 0.000 1.049 481 K CA 0.398 56.675 56.287 -0.016 0.000 0.933 481 K CB -0.266 32.216 32.500 -0.030 0.000 0.717 481 K HN 0.273 nan 8.250 nan 0.000 0.442 482 I N 0.489 121.053 120.570 -0.009 0.000 2.394 482 I HA -0.212 3.953 4.170 -0.009 0.000 0.251 482 I C 2.077 178.200 176.117 0.011 0.000 1.136 482 I CA 1.009 62.306 61.300 -0.005 0.000 1.425 482 I CB -0.385 37.609 38.000 -0.009 0.000 1.079 482 I HN 0.065 nan 8.210 nan 0.000 0.425 483 T N 0.220 114.787 114.554 0.021 0.000 2.708 483 T HA -0.167 4.178 4.350 -0.009 0.000 0.266 483 T C 1.501 176.226 174.700 0.041 0.000 1.037 483 T CA 1.577 63.697 62.100 0.034 0.000 1.146 483 T CB -0.322 68.569 68.868 0.040 0.000 0.865 483 T HN 0.300 nan 8.240 nan 0.000 0.435 484 D N 1.061 121.481 120.400 0.033 0.000 2.133 484 D HA -0.095 4.539 4.640 -0.009 0.000 0.195 484 D C 2.298 178.632 176.300 0.056 0.000 0.997 484 D CA 1.360 55.383 54.000 0.038 0.000 0.840 484 D CB -0.731 40.076 40.800 0.012 0.000 0.947 484 D HN 0.336 nan 8.370 nan 0.000 0.452 485 T N 0.993 115.570 114.554 0.038 0.000 2.708 485 T HA -0.074 4.271 4.350 -0.009 0.000 0.266 485 T C 2.248 176.994 174.700 0.076 0.000 1.037 485 T CA 0.497 62.630 62.100 0.056 0.000 1.146 485 T CB -0.337 68.542 68.868 0.019 0.000 0.865 485 T HN 0.113 nan 8.240 nan 0.000 0.435 486 L N 0.469 121.719 121.223 0.044 0.000 2.012 486 L HA -0.099 4.235 4.340 -0.009 0.000 0.210 486 L C 2.514 179.407 176.870 0.039 0.000 1.073 486 L CA 0.984 55.842 54.840 0.031 0.000 0.748 486 L CB -0.491 41.583 42.059 0.024 0.000 0.891 486 L HN 0.249 nan 8.230 nan 0.000 0.431 487 I N -0.618 119.987 120.570 0.059 0.000 2.179 487 I HA -0.332 3.832 4.170 -0.009 0.000 0.242 487 I C 2.534 178.686 176.117 0.057 0.000 1.088 487 I CA 1.709 63.042 61.300 0.054 0.000 1.357 487 I CB -1.203 36.841 38.000 0.074 0.000 1.051 487 I HN 0.385 nan 8.210 nan 0.000 0.409 488 H N 1.258 120.326 119.070 -0.003 0.000 2.352 488 H HA -0.143 4.408 4.556 -0.009 0.000 0.299 488 H C 2.234 177.556 175.328 -0.010 0.000 1.097 488 H CA 1.728 57.772 56.048 -0.007 0.000 1.311 488 H CB -0.257 29.503 29.762 -0.005 0.000 1.377 488 H HN 0.199 nan 8.280 nan 0.000 0.504 489 L N -0.607 120.578 121.223 -0.063 0.000 2.012 489 L HA -0.236 4.098 4.340 -0.009 0.000 0.210 489 L C 2.646 179.446 176.870 -0.118 0.000 1.073 489 L CA 1.812 56.586 54.840 -0.111 0.000 0.748 489 L CB -0.375 41.666 42.059 -0.029 0.000 0.891 489 L HN 0.406 nan 8.230 nan 0.000 0.431 490 M N -1.029 118.527 119.600 -0.073 0.000 2.132 490 M HA -0.156 4.318 4.480 -0.009 0.000 0.263 490 M C 2.516 178.766 176.300 -0.084 0.000 1.065 490 M CA 1.731 56.993 55.300 -0.063 0.000 1.122 490 M CB -0.516 32.059 32.600 -0.041 0.000 1.365 490 M HN 0.304 nan 8.290 nan 0.000 0.411 491 A N 0.671 123.431 122.820 -0.099 0.000 1.877 491 A HA -0.212 4.103 4.320 -0.009 0.000 0.216 491 A C 2.165 179.673 177.584 -0.127 0.000 1.186 491 A CA 2.032 54.010 52.037 -0.098 0.000 0.620 491 A CB -0.707 18.253 19.000 -0.067 0.000 0.822 491 A HN 0.465 nan 8.150 nan 0.000 0.443 492 K N -0.256 120.013 120.400 -0.219 0.000 2.147 492 K HA -0.046 4.269 4.320 -0.009 0.000 0.205 492 K C 1.812 178.341 176.600 -0.119 0.000 1.049 492 K CA 1.117 57.279 56.287 -0.207 0.000 0.936 492 K CB -0.278 32.021 32.500 -0.335 0.000 0.722 492 K HN 0.374 nan 8.250 nan 0.000 0.446 493 A N 0.134 122.893 122.820 -0.102 0.000 2.209 493 A HA 0.137 4.451 4.320 -0.009 0.000 0.212 493 A C 1.339 178.892 177.584 -0.050 0.000 1.158 493 A CA 0.976 52.975 52.037 -0.064 0.000 0.742 493 A CB -0.415 18.554 19.000 -0.052 0.000 0.790 493 A HN 0.569 nan 8.150 nan 0.000 0.472 494 G N -1.444 107.323 108.800 -0.056 0.000 2.131 494 G HA2 -0.169 3.785 3.960 -0.009 0.000 0.223 494 G HA3 -0.169 3.785 3.960 -0.009 0.000 0.223 494 G C 0.020 174.895 174.900 -0.041 0.000 0.990 494 G CA 0.060 45.134 45.100 -0.043 0.000 0.671 494 G HN 0.377 nan 8.290 nan 0.000 0.521 495 L N 1.881 123.075 121.223 -0.048 0.000 2.439 495 L HA 0.396 4.730 4.340 -0.009 0.000 0.269 495 L C 1.739 178.573 176.870 -0.059 0.000 1.179 495 L CA 0.235 55.046 54.840 -0.049 0.000 0.828 495 L CB 0.469 42.497 42.059 -0.052 0.000 1.106 495 L HN 0.457 nan 8.230 nan 0.000 0.467 496 T N -0.745 113.776 114.554 -0.055 0.000 2.748 496 T HA 0.158 4.503 4.350 -0.009 0.000 0.304 496 T C 1.384 176.016 174.700 -0.113 0.000 1.041 496 T CA -0.586 61.476 62.100 -0.063 0.000 1.033 496 T CB 0.849 69.691 68.868 -0.043 0.000 0.995 496 T HN 0.472 nan 8.240 nan 0.000 0.536 497 L N 0.438 121.583 121.223 -0.132 0.000 2.042 497 L HA -0.158 4.177 4.340 -0.009 0.000 0.210 497 L C 3.262 179.903 176.870 -0.381 0.000 1.076 497 L CA 1.907 56.582 54.840 -0.275 0.000 0.749 497 L CB -0.607 41.361 42.059 -0.152 0.000 0.893 497 L HN 0.866 nan 8.230 nan 0.000 0.432 498 Q N -0.203 119.517 119.800 -0.133 0.000 2.084 498 Q HA -0.266 4.069 4.340 -0.009 0.000 0.202 498 Q C 2.203 178.177 176.000 -0.042 0.000 0.978 498 Q CA 1.657 57.442 55.803 -0.030 0.000 0.844 498 Q CB 0.000 28.750 28.738 0.019 0.000 0.898 498 Q HN 0.539 nan 8.270 nan 0.000 0.426 499 Q N -0.170 119.594 119.800 -0.060 0.000 2.124 499 Q HA -0.203 4.132 4.340 -0.009 0.000 0.202 499 Q C 2.137 178.105 176.000 -0.054 0.000 0.977 499 Q CA 1.605 57.385 55.803 -0.039 0.000 0.850 499 Q CB 0.050 28.767 28.738 -0.035 0.000 0.901 499 Q HN 0.495 nan 8.270 nan 0.000 0.429 500 Q N -0.462 119.259 119.800 -0.131 0.000 2.050 500 Q HA -0.194 4.141 4.340 -0.009 0.000 0.202 500 Q C 1.750 177.715 176.000 -0.057 0.000 0.980 500 Q CA 1.596 57.320 55.803 -0.132 0.000 0.840 500 Q CB -0.142 28.464 28.738 -0.219 0.000 0.898 500 Q HN 0.618 nan 8.270 nan 0.000 0.424 501 H N -0.013 119.066 119.070 0.014 0.000 2.357 501 H HA -0.089 4.462 4.556 -0.009 0.000 0.301 501 H C 2.194 177.533 175.328 0.018 0.000 1.082 501 H CA 0.980 57.038 56.048 0.016 0.000 1.342 501 H CB 0.164 29.934 29.762 0.014 0.000 1.389 501 H HN 0.262 nan 8.280 nan 0.000 0.511 502 Q N 0.443 120.318 119.800 0.125 0.000 2.084 502 Q HA -0.164 4.171 4.340 -0.009 0.000 0.202 502 Q C 2.390 178.427 176.000 0.063 0.000 0.978 502 Q CA 1.130 56.980 55.803 0.078 0.000 0.844 502 Q CB -0.016 28.753 28.738 0.052 0.000 0.898 502 Q HN 0.364 nan 8.270 nan 0.000 0.426 503 R N 0.438 120.968 120.500 0.049 0.000 2.075 503 R HA -0.151 4.183 4.340 -0.009 0.000 0.232 503 R C 2.281 178.616 176.300 0.059 0.000 1.126 503 R CA 0.875 57.003 56.100 0.046 0.000 0.963 503 R CB -0.236 30.080 30.300 0.027 0.000 0.858 503 R HN 0.207 nan 8.270 nan 0.000 0.435 504 L N 0.737 122.000 121.223 0.066 0.000 2.012 504 L HA -0.133 4.201 4.340 -0.009 0.000 0.210 504 L C 2.221 179.136 176.870 0.075 0.000 1.073 504 L CA 2.308 57.191 54.840 0.072 0.000 0.748 504 L CB -0.711 41.403 42.059 0.091 0.000 0.891 504 L HN 0.242 nan 8.230 nan 0.000 0.431 505 A N -1.175 121.691 122.820 0.077 0.000 1.902 505 A HA -0.261 4.053 4.320 -0.009 0.000 0.217 505 A C 2.189 179.814 177.584 0.068 0.000 1.181 505 A CA 1.801 53.878 52.037 0.066 0.000 0.623 505 A CB -0.630 18.405 19.000 0.058 0.000 0.818 505 A HN 0.666 nan 8.150 nan 0.000 0.443 506 Q N -0.368 119.473 119.800 0.070 0.000 2.096 506 Q HA -0.131 4.204 4.340 -0.009 0.000 0.204 506 Q C 2.065 178.129 176.000 0.108 0.000 0.982 506 Q CA 1.641 57.490 55.803 0.077 0.000 0.850 506 Q CB -0.366 28.417 28.738 0.074 0.000 0.901 506 Q HN 0.692 nan 8.270 nan 0.000 0.422 507 L N 0.016 121.306 121.223 0.112 0.000 2.056 507 L HA -0.182 4.153 4.340 -0.009 0.000 0.207 507 L C 2.243 179.199 176.870 0.143 0.000 1.078 507 L CA 0.898 55.824 54.840 0.144 0.000 0.749 507 L CB -0.387 41.731 42.059 0.098 0.000 0.901 507 L HN 0.273 nan 8.230 nan 0.000 0.433 508 L N -0.573 120.714 121.223 0.106 0.000 2.141 508 L HA -0.199 4.136 4.340 -0.009 0.000 0.209 508 L C 2.468 179.398 176.870 0.100 0.000 1.094 508 L CA 0.961 55.861 54.840 0.100 0.000 0.763 508 L CB -0.395 41.713 42.059 0.082 0.000 0.908 508 L HN 0.298 nan 8.230 nan 0.000 0.437 509 L N -0.324 120.953 121.223 0.090 0.000 2.141 509 L HA -0.187 4.147 4.340 -0.009 0.000 0.209 509 L C 2.430 179.357 176.870 0.095 0.000 1.094 509 L CA 1.096 55.983 54.840 0.078 0.000 0.763 509 L CB -0.330 41.763 42.059 0.055 0.000 0.908 509 L HN 0.250 nan 8.230 nan 0.000 0.437 510 I N -0.194 120.450 120.570 0.124 0.000 2.454 510 I HA -0.298 3.866 4.170 -0.009 0.000 0.254 510 I C 2.319 178.536 176.117 0.167 0.000 1.156 510 I CA 1.059 62.445 61.300 0.144 0.000 1.433 510 I CB -0.205 37.911 38.000 0.194 0.000 1.082 510 I HN 0.254 nan 8.210 nan 0.000 0.432 511 L N 0.379 121.695 121.223 0.154 0.000 2.131 511 L HA -0.188 4.147 4.340 -0.009 0.000 0.210 511 L C 2.794 179.729 176.870 0.108 0.000 1.092 511 L CA 1.598 56.516 54.840 0.131 0.000 0.759 511 L CB -0.779 41.352 42.059 0.120 0.000 0.903 511 L HN 0.398 nan 8.230 nan 0.000 0.435 512 S N -1.316 114.449 115.700 0.109 0.000 2.383 512 S HA -0.271 4.194 4.470 -0.009 0.000 0.227 512 S C 1.897 176.569 174.600 0.121 0.000 1.026 512 S CA 1.287 59.547 58.200 0.099 0.000 0.981 512 S CB -0.591 62.656 63.200 0.079 0.000 0.818 512 S HN 0.533 nan 8.310 nan 0.000 0.472 513 H N 1.755 120.847 119.070 0.037 0.000 2.357 513 H HA 0.194 4.744 4.556 -0.009 0.000 0.301 513 H C 1.739 177.107 175.328 0.066 0.000 1.082 513 H CA 1.726 57.794 56.048 0.034 0.000 1.342 513 H CB -0.483 29.266 29.762 -0.021 0.000 1.389 513 H HN 0.428 nan 8.280 nan 0.000 0.511 514 I N -0.232 120.309 120.570 -0.048 0.000 2.286 514 I HA -0.224 3.941 4.170 -0.009 0.000 0.248 514 I C 2.611 178.682 176.117 -0.076 0.000 1.115 514 I CA 1.195 62.441 61.300 -0.089 0.000 1.392 514 I CB -0.231 37.784 38.000 0.024 0.000 1.065 514 I HN 0.179 nan 8.210 nan 0.000 0.418 515 R N 0.596 121.090 120.500 -0.011 0.000 2.083 515 R HA -0.267 4.067 4.340 -0.009 0.000 0.237 515 R C 2.395 178.679 176.300 -0.026 0.000 1.137 515 R CA 1.970 58.065 56.100 -0.009 0.000 0.951 515 R CB -0.749 29.575 30.300 0.040 0.000 0.851 515 R HN 0.376 nan 8.270 nan 0.000 0.434 516 H N -0.467 118.547 119.070 -0.093 0.000 2.319 516 H HA -0.122 4.429 4.556 -0.009 0.000 0.297 516 H C 1.893 177.142 175.328 -0.131 0.000 1.097 516 H CA 2.696 58.689 56.048 -0.091 0.000 1.285 516 H CB -0.107 29.615 29.762 -0.067 0.000 1.368 516 H HN 0.196 nan 8.280 nan 0.000 0.495 517 M N -1.075 118.414 119.600 -0.184 0.000 2.117 517 M HA -0.192 4.283 4.480 -0.009 0.000 0.262 517 M C 2.678 178.871 176.300 -0.177 0.000 1.065 517 M CA 1.705 56.882 55.300 -0.205 0.000 1.114 517 M CB -0.277 32.179 32.600 -0.240 0.000 1.361 517 M HN 0.334 nan 8.290 nan 0.000 0.408 518 S N 0.716 116.311 115.700 -0.174 0.000 2.359 518 S HA -0.166 4.298 4.470 -0.009 0.000 0.224 518 S C 1.619 176.106 174.600 -0.188 0.000 1.035 518 S CA 1.692 59.773 58.200 -0.199 0.000 1.018 518 S CB -0.327 62.744 63.200 -0.215 0.000 0.876 518 S HN 0.432 nan 8.310 nan 0.000 0.448 519 N N 1.561 120.155 118.700 -0.175 0.000 2.069 519 N HA -0.065 4.670 4.740 -0.009 0.000 0.191 519 N C 1.674 177.097 175.510 -0.146 0.000 1.031 519 N CA 1.206 54.163 53.050 -0.155 0.000 0.852 519 N CB -0.405 37.984 38.487 -0.163 0.000 1.018 519 N HN 0.346 nan 8.380 nan 0.000 0.423 520 K N 0.450 120.730 120.400 -0.201 0.000 2.097 520 K HA 0.036 4.351 4.320 -0.009 0.000 0.205 520 K C 2.065 178.644 176.600 -0.035 0.000 1.050 520 K CA 0.965 57.172 56.287 -0.133 0.000 0.938 520 K CB -1.022 31.369 32.500 -0.181 0.000 0.718 520 K HN 0.285 nan 8.250 nan 0.000 0.442 521 G N 1.209 109.975 108.800 -0.057 0.000 2.418 521 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.217 521 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.217 521 G C 1.513 176.441 174.900 0.047 0.000 1.158 521 G CA 0.670 45.765 45.100 -0.009 0.000 0.771 521 G HN 0.114 nan 8.290 nan 0.000 0.545 522 M N 0.517 120.107 119.600 -0.017 0.000 2.117 522 M HA 0.004 4.478 4.480 -0.009 0.000 0.262 522 M C 2.272 178.639 176.300 0.112 0.000 1.065 522 M CA 0.947 56.270 55.300 0.039 0.000 1.114 522 M CB -1.216 31.366 32.600 -0.031 0.000 1.361 522 M HN 0.350 nan 8.290 nan 0.000 0.408 523 E N -0.648 119.593 120.200 0.069 0.000 2.070 523 E HA -0.256 4.088 4.350 -0.009 0.000 0.197 523 E C 2.157 178.846 176.600 0.148 0.000 1.004 523 E CA 1.272 57.727 56.400 0.093 0.000 0.805 523 E CB -0.249 29.478 29.700 0.045 0.000 0.744 523 E HN 0.522 nan 8.360 nan 0.000 0.451 524 H N 0.349 119.451 119.070 0.052 0.000 2.299 524 H HA -0.124 4.426 4.556 -0.009 0.000 0.302 524 H C 2.222 177.594 175.328 0.072 0.000 1.078 524 H CA 1.101 57.179 56.048 0.050 0.000 1.323 524 H CB 0.026 29.807 29.762 0.031 0.000 1.381 524 H HN 0.084 nan 8.280 nan 0.000 0.498 525 L N 0.546 121.924 121.223 0.259 0.000 2.021 525 L HA -0.253 4.081 4.340 -0.009 0.000 0.215 525 L C 2.517 179.462 176.870 0.126 0.000 1.074 525 L CA 1.701 56.663 54.840 0.203 0.000 0.760 525 L CB -1.711 40.499 42.059 0.251 0.000 0.889 525 L HN 0.349 nan 8.230 nan 0.000 0.433 526 Y N 0.078 120.411 120.300 0.055 0.000 2.293 526 Y HA -0.238 4.308 4.550 -0.007 0.000 0.291 526 Y C 2.831 178.726 175.900 -0.008 0.000 1.137 526 Y CA 1.494 59.614 58.100 0.033 0.000 1.202 526 Y CB 0.043 38.525 38.460 0.037 0.000 0.990 526 Y HN 0.382 nan 8.280 nan 0.000 0.537 527 S N 0.354 116.074 115.700 0.033 0.000 2.383 527 S HA -0.241 4.224 4.470 -0.009 0.000 0.227 527 S C 1.861 176.372 174.600 -0.148 0.000 1.026 527 S CA 1.275 59.436 58.200 -0.064 0.000 0.981 527 S CB -0.810 62.330 63.200 -0.100 0.000 0.818 527 S HN 0.637 nan 8.310 nan 0.000 0.472 528 M N -0.002 119.496 119.600 -0.169 0.000 2.563 528 M HA 0.356 4.831 4.480 -0.009 0.000 0.231 528 M C 0.469 176.700 176.300 -0.115 0.000 1.136 528 M CA -0.037 55.176 55.300 -0.144 0.000 1.026 528 M CB -0.459 32.057 32.600 -0.141 0.000 1.597 528 M HN 0.008 nan 8.290 nan 0.000 0.495 529 K N 0.000 120.299 120.400 -0.168 0.000 2.780 529 K HA 0.000 4.315 4.320 -0.009 0.000 0.191 529 K CA 0.000 56.175 56.287 -0.186 0.000 0.838 529 K CB 0.000 32.293 32.500 -0.345 0.000 1.064 529 K HN 0.000 nan 8.250 nan 0.000 0.543