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 2g5o_1_A DATA FIRST_RESID 304 DATA SEQUENCE NSLALSLTAD QMVSALLDAE PPILYSEYDP TRPFSEASMM GLLTNLADRE DATA SEQUENCE LVHMINWAKR VPGFVDLTLH DQVHLLEXAW LEILMIGLVW RSMEHPGKLL DATA SEQUENCE FAPNLLLDRN QGKXVEGMVE IFDMLLATSS RFRMMNLQGE EFVCLKSIIL DATA SEQUENCE LNSGVYTFXX XXXXXLEEKD HIHRVLDKIT DTLIHLMAKA GLTLQQQHQR DATA SEQUENCE LAQLLLILSH IRHMSNKGME HLYSMKXKNV VPLSDLLLEM LDAHR 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 0.000 175.464 175.510 -0.077 0.000 1.280 304 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 304 N CB 0.000 38.466 38.487 -0.035 0.000 1.341 305 S N -1.083 114.605 115.700 -0.019 0.000 2.636 305 S HA 0.509 4.979 4.470 -0.001 0.000 0.266 305 S C -1.183 173.434 174.600 0.028 0.000 1.147 305 S CA -0.664 57.546 58.200 0.017 0.000 0.815 305 S CB 0.682 63.951 63.200 0.114 0.000 1.119 305 S HN 0.362 nan 8.310 nan 0.000 0.470 306 L N 0.199 121.442 121.223 0.034 0.000 2.920 306 L HA 0.473 4.813 4.340 -0.001 0.000 0.257 306 L C 2.232 179.117 176.870 0.025 0.000 1.150 306 L CA 1.024 55.877 54.840 0.022 0.000 0.959 306 L CB -0.302 41.764 42.059 0.011 0.000 1.321 306 L HN 0.989 nan 8.230 nan 0.000 0.555 307 A N -0.403 122.443 122.820 0.044 0.000 2.066 307 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 307 A C 1.829 179.420 177.584 0.013 0.000 1.157 307 A CA 0.917 52.972 52.037 0.029 0.000 0.670 307 A CB -0.116 18.912 19.000 0.047 0.000 0.804 307 A HN 0.263 nan 8.150 nan 0.000 0.453 308 L N 0.310 121.551 121.223 0.030 0.000 2.478 308 L HA 0.024 4.363 4.340 -0.001 0.000 0.223 308 L C 1.874 178.745 176.870 0.003 0.000 1.140 308 L CA 1.839 56.687 54.840 0.013 0.000 0.842 308 L CB -0.282 41.798 42.059 0.037 0.000 0.953 308 L HN 0.489 nan 8.230 nan 0.000 0.452 309 S N -2.514 113.189 115.700 0.004 0.000 2.663 309 S HA 0.318 4.787 4.470 -0.001 0.000 0.243 309 S C 0.359 174.951 174.600 -0.012 0.000 1.009 309 S CA -0.522 57.676 58.200 -0.004 0.000 0.988 309 S CB -0.167 63.034 63.200 0.001 0.000 0.896 309 S HN 0.038 nan 8.310 nan 0.000 0.502 310 L N 3.207 124.420 121.223 -0.017 0.000 2.452 310 L HA 0.375 4.715 4.340 -0.001 0.000 0.267 310 L C 1.169 178.012 176.870 -0.044 0.000 1.188 310 L CA 0.156 54.980 54.840 -0.027 0.000 0.821 310 L CB 0.491 42.533 42.059 -0.027 0.000 1.102 310 L HN 0.351 nan 8.230 nan 0.000 0.470 311 T N -0.784 113.737 114.554 -0.055 0.000 2.816 311 T HA 0.449 4.798 4.350 -0.001 0.000 0.282 311 T C 1.216 175.835 174.700 -0.135 0.000 0.993 311 T CA -0.233 61.813 62.100 -0.089 0.000 0.994 311 T CB 1.180 69.998 68.868 -0.083 0.000 1.025 311 T HN 0.632 nan 8.240 nan 0.000 0.529 312 A N 0.951 123.628 122.820 -0.239 0.000 1.940 312 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 312 A C 2.048 179.449 177.584 -0.306 0.000 1.176 312 A CA 1.857 53.675 52.037 -0.364 0.000 0.631 312 A CB -1.049 17.487 19.000 -0.773 0.000 0.814 312 A HN 0.910 nan 8.150 nan 0.000 0.446 313 D N -0.705 119.534 120.400 -0.268 0.000 2.183 313 D HA -0.091 4.548 4.640 -0.001 0.000 0.203 313 D C 2.181 178.462 176.300 -0.032 0.000 0.969 313 D CA 1.205 55.162 54.000 -0.072 0.000 0.842 313 D CB -0.265 40.525 40.800 -0.016 0.000 0.957 313 D HN 0.654 nan 8.370 nan 0.000 0.484 314 Q N -0.479 119.292 119.800 -0.049 0.000 2.245 314 Q HA -0.023 4.317 4.340 -0.001 0.000 0.201 314 Q C 1.968 177.953 176.000 -0.024 0.000 0.955 314 Q CA 0.485 56.272 55.803 -0.026 0.000 0.870 314 Q CB 0.026 28.748 28.738 -0.026 0.000 0.945 314 Q HN 0.164 nan 8.270 nan 0.000 0.461 315 M N 0.388 119.964 119.600 -0.041 0.000 2.067 315 M HA -0.145 4.335 4.480 -0.001 0.000 0.260 315 M C 1.921 178.211 176.300 -0.017 0.000 1.069 315 M CA 1.529 56.809 55.300 -0.033 0.000 1.117 315 M CB -0.362 32.211 32.600 -0.045 0.000 1.334 315 M HN -0.009 nan 8.290 nan 0.000 0.407 316 V N -0.329 119.581 119.914 -0.007 0.000 2.231 316 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 316 V C 2.562 178.666 176.094 0.017 0.000 1.054 316 V CA 2.314 64.622 62.300 0.012 0.000 1.015 316 V CB -1.473 30.374 31.823 0.040 0.000 0.638 316 V HN 0.748 nan 8.190 nan 0.000 0.444 317 S N -0.306 115.405 115.700 0.018 0.000 2.365 317 S HA -0.267 4.202 4.470 -0.001 0.000 0.225 317 S C 2.109 176.722 174.600 0.022 0.000 1.039 317 S CA 2.030 60.244 58.200 0.023 0.000 1.033 317 S CB -0.463 62.748 63.200 0.018 0.000 0.887 317 S HN 0.651 nan 8.310 nan 0.000 0.447 318 A N 1.366 124.193 122.820 0.011 0.000 1.883 318 A HA 0.023 4.342 4.320 -0.001 0.000 0.217 318 A C 2.301 179.897 177.584 0.020 0.000 1.186 318 A CA 1.631 53.674 52.037 0.009 0.000 0.624 318 A CB -0.860 18.136 19.000 -0.007 0.000 0.822 318 A HN 0.593 nan 8.150 nan 0.000 0.444 319 L N -0.791 120.443 121.223 0.018 0.000 2.056 319 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 319 L C 2.575 179.496 176.870 0.085 0.000 1.078 319 L CA 0.990 55.857 54.840 0.045 0.000 0.749 319 L CB -0.581 41.491 42.059 0.021 0.000 0.901 319 L HN 0.363 nan 8.230 nan 0.000 0.433 320 L N -0.362 120.896 121.223 0.059 0.000 2.083 320 L HA -0.252 4.087 4.340 -0.001 0.000 0.209 320 L C 1.912 178.834 176.870 0.086 0.000 1.083 320 L CA 1.324 56.206 54.840 0.070 0.000 0.752 320 L CB -0.460 41.632 42.059 0.054 0.000 0.899 320 L HN 0.260 nan 8.230 nan 0.000 0.433 321 D N -0.567 119.877 120.400 0.075 0.000 2.317 321 D HA -0.053 4.587 4.640 -0.001 0.000 0.211 321 D C 1.917 178.278 176.300 0.102 0.000 0.966 321 D CA 0.815 54.861 54.000 0.076 0.000 0.876 321 D CB 0.232 41.066 40.800 0.055 0.000 0.927 321 D HN 0.269 nan 8.370 nan 0.000 0.519 322 A N -0.041 122.857 122.820 0.130 0.000 2.218 322 A HA 0.036 4.355 4.320 -0.001 0.000 0.209 322 A C 0.771 178.565 177.584 0.350 0.000 1.168 322 A CA 0.030 52.180 52.037 0.189 0.000 0.804 322 A CB 0.050 19.114 19.000 0.107 0.000 0.834 322 A HN -0.013 nan 8.150 nan 0.000 0.482 323 E N 1.936 122.290 120.200 0.257 0.000 2.529 323 E HA 0.088 4.437 4.350 -0.001 0.000 0.259 323 E C -2.116 174.569 176.600 0.141 0.000 0.966 323 E CA -1.053 55.456 56.400 0.180 0.000 0.937 323 E CB 0.303 30.077 29.700 0.123 0.000 0.923 323 E HN 0.363 nan 8.360 nan 0.000 0.468 324 P HA 0.202 nan 4.420 nan 0.000 0.274 324 P C -2.327 174.970 177.300 -0.005 0.000 1.237 324 P CA -1.099 62.032 63.100 0.051 0.000 0.793 324 P CB -0.305 31.398 31.700 0.006 0.000 0.977 325 P HA 0.256 nan 4.420 nan 0.000 0.272 325 P C -0.156 177.089 177.300 -0.091 0.000 1.240 325 P CA -0.096 62.959 63.100 -0.076 0.000 0.791 325 P CB 0.718 32.338 31.700 -0.134 0.000 0.978 326 I N 1.526 122.069 120.570 -0.045 0.000 2.312 326 I HA 0.091 4.260 4.170 -0.001 0.000 0.291 326 I C 0.450 176.522 176.117 -0.074 0.000 1.031 326 I CA -0.678 60.583 61.300 -0.065 0.000 1.293 326 I CB 0.495 38.455 38.000 -0.066 0.000 1.403 326 I HN 0.129 nan 8.210 nan 0.000 0.484 327 L N 7.443 128.617 121.223 -0.081 0.000 2.421 327 L HA 0.338 4.678 4.340 -0.001 0.000 0.263 327 L C -0.409 176.427 176.870 -0.057 0.000 1.122 327 L CA -0.186 54.648 54.840 -0.011 0.000 0.804 327 L CB 0.409 42.474 42.059 0.011 0.000 1.150 327 L HN 0.276 nan 8.230 nan 0.000 0.457 328 Y N -0.315 120.008 120.300 0.038 0.000 2.457 328 Y HA 0.406 4.956 4.550 0.000 0.000 0.333 328 Y C 0.596 176.540 175.900 0.074 0.000 1.119 328 Y CA -0.016 58.117 58.100 0.055 0.000 1.143 328 Y CB 1.997 40.485 38.460 0.047 0.000 1.230 328 Y HN 0.551 nan 8.280 nan 0.000 0.469 329 S N 0.845 116.689 115.700 0.241 0.000 2.601 329 S HA 0.145 4.614 4.470 -0.001 0.000 0.271 329 S C 0.280 175.021 174.600 0.234 0.000 1.305 329 S CA -0.543 57.785 58.200 0.213 0.000 1.022 329 S CB 0.612 63.943 63.200 0.218 0.000 0.940 329 S HN 0.688 nan 8.310 nan 0.000 0.525 330 E N 2.257 122.568 120.200 0.185 0.000 2.311 330 E HA 0.168 4.517 4.350 -0.001 0.000 0.198 330 E C -0.751 175.964 176.600 0.191 0.000 1.115 330 E CA -0.156 56.335 56.400 0.151 0.000 1.140 330 E CB -0.275 29.489 29.700 0.107 0.000 1.204 330 E HN 0.613 nan 8.360 nan 0.000 0.446 331 Y N 0.724 121.085 120.300 0.101 0.000 2.610 331 Y HA -0.005 4.544 4.550 -0.001 0.000 0.332 331 Y C 0.052 175.993 175.900 0.067 0.000 1.201 331 Y CA -0.352 57.813 58.100 0.108 0.000 1.465 331 Y CB 0.600 39.152 38.460 0.153 0.000 1.283 331 Y HN -0.081 nan 8.280 nan 0.000 0.563 332 D N 8.584 128.859 120.400 -0.209 0.000 2.473 332 D HA 0.245 4.884 4.640 -0.001 0.000 0.226 332 D C -1.958 173.839 176.300 -0.838 0.000 1.089 332 D CA -2.526 51.229 54.000 -0.409 0.000 0.883 332 D CB 1.123 41.846 40.800 -0.127 0.000 1.029 332 D HN 0.335 nan 8.370 nan 0.000 0.517 333 P HA -0.073 nan 4.420 nan 0.000 0.242 333 P C 0.719 177.808 177.300 -0.351 0.000 1.198 333 P CA 0.679 63.267 63.100 -0.853 0.000 0.756 333 P CB -0.013 31.396 31.700 -0.485 0.000 0.911 334 T N -4.331 110.058 114.554 -0.275 0.000 3.023 334 T HA 0.189 4.539 4.350 -0.001 0.000 0.249 334 T C 1.017 175.651 174.700 -0.110 0.000 1.050 334 T CA -0.046 61.965 62.100 -0.149 0.000 1.088 334 T CB -0.025 68.775 68.868 -0.112 0.000 0.946 334 T HN -0.097 nan 8.240 nan 0.000 0.480 335 R N 3.196 123.631 120.500 -0.108 0.000 2.198 335 R HA 0.466 4.806 4.340 -0.001 0.000 0.339 335 R C -2.447 173.808 176.300 -0.075 0.000 1.020 335 R CA -2.311 53.758 56.100 -0.052 0.000 0.864 335 R CB 0.529 30.827 30.300 -0.003 0.000 1.105 335 R HN 0.303 nan 8.270 nan 0.000 0.463 336 P HA -0.063 nan 4.420 nan 0.000 0.271 336 P C -0.552 176.667 177.300 -0.135 0.000 1.238 336 P CA 0.193 63.181 63.100 -0.186 0.000 0.794 336 P CB 0.490 32.144 31.700 -0.076 0.000 0.959 337 F N -0.299 119.672 119.950 0.035 0.000 2.371 337 F HA 0.270 4.796 4.527 -0.001 0.000 0.329 337 F C 1.509 177.301 175.800 -0.014 0.000 1.107 337 F CA -0.144 57.850 58.000 -0.009 0.000 1.137 337 F CB 1.132 40.095 39.000 -0.061 0.000 1.214 337 F HN 0.300 nan 8.300 nan 0.000 0.536 338 S N 0.122 115.950 115.700 0.214 0.000 2.751 338 S HA 0.276 4.746 4.470 -0.001 0.000 0.310 338 S C 0.582 175.201 174.600 0.032 0.000 1.128 338 S CA -0.797 57.458 58.200 0.092 0.000 0.931 338 S CB 1.661 64.898 63.200 0.062 0.000 1.177 338 S HN 0.764 nan 8.310 nan 0.000 0.530 339 E N 0.208 120.405 120.200 -0.005 0.000 2.150 339 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 339 E C 1.770 178.342 176.600 -0.046 0.000 0.985 339 E CA 1.154 57.528 56.400 -0.044 0.000 0.814 339 E CB -0.437 29.241 29.700 -0.037 0.000 0.752 339 E HN 0.744 nan 8.360 nan 0.000 0.466 340 A N 0.464 123.272 122.820 -0.019 0.000 2.030 340 A HA -0.043 4.276 4.320 -0.001 0.000 0.215 340 A C 2.238 179.818 177.584 -0.006 0.000 1.164 340 A CA 1.076 53.103 52.037 -0.017 0.000 0.697 340 A CB -0.324 18.672 19.000 -0.007 0.000 0.827 340 A HN 0.398 nan 8.150 nan 0.000 0.457 341 S N -0.185 115.528 115.700 0.023 0.000 2.348 341 S HA -0.165 4.304 4.470 -0.001 0.000 0.219 341 S C 2.148 176.752 174.600 0.008 0.000 1.033 341 S CA 1.407 59.644 58.200 0.062 0.000 0.974 341 S CB -0.667 62.624 63.200 0.151 0.000 0.868 341 S HN 0.516 nan 8.310 nan 0.000 0.459 342 M N 0.050 119.592 119.600 -0.097 0.000 2.108 342 M HA -0.075 4.404 4.480 -0.001 0.000 0.261 342 M C 2.298 178.440 176.300 -0.262 0.000 1.066 342 M CA 1.963 57.043 55.300 -0.365 0.000 1.107 342 M CB -0.270 31.926 32.600 -0.674 0.000 1.356 342 M HN 0.430 nan 8.290 nan 0.000 0.406 343 M N 0.507 120.005 119.600 -0.170 0.000 2.117 343 M HA -0.007 4.473 4.480 -0.001 0.000 0.262 343 M C 2.017 178.271 176.300 -0.076 0.000 1.065 343 M CA 2.081 57.313 55.300 -0.114 0.000 1.114 343 M CB -1.153 31.407 32.600 -0.065 0.000 1.361 343 M HN 0.383 nan 8.290 nan 0.000 0.408 344 G N -0.245 108.526 108.800 -0.049 0.000 2.440 344 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 344 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 344 G C 1.410 176.297 174.900 -0.021 0.000 1.154 344 G CA 0.958 46.046 45.100 -0.020 0.000 0.767 344 G HN 0.421 nan 8.290 nan 0.000 0.552 345 L N -0.329 120.869 121.223 -0.042 0.000 2.056 345 L HA 0.098 4.438 4.340 -0.001 0.000 0.207 345 L C 2.673 179.489 176.870 -0.090 0.000 1.078 345 L CA 0.995 55.811 54.840 -0.040 0.000 0.749 345 L CB -0.537 41.484 42.059 -0.063 0.000 0.901 345 L HN 0.105 nan 8.230 nan 0.000 0.433 346 L N -1.156 119.967 121.223 -0.168 0.000 2.109 346 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 346 L C 2.519 179.353 176.870 -0.060 0.000 1.086 346 L CA 2.126 56.843 54.840 -0.205 0.000 0.760 346 L CB -1.212 40.671 42.059 -0.293 0.000 0.910 346 L HN 0.498 nan 8.230 nan 0.000 0.437 347 T N -4.597 109.942 114.554 -0.025 0.000 3.054 347 T HA -0.065 4.284 4.350 -0.001 0.000 0.259 347 T C 1.785 176.500 174.700 0.026 0.000 1.092 347 T CA 0.550 62.664 62.100 0.022 0.000 1.121 347 T CB -0.374 68.508 68.868 0.023 0.000 0.912 347 T HN 0.221 nan 8.240 nan 0.000 0.489 348 N N 1.472 120.182 118.700 0.018 0.000 2.142 348 N HA -0.015 4.725 4.740 -0.001 0.000 0.186 348 N C 1.863 177.404 175.510 0.051 0.000 1.023 348 N CA 0.972 54.042 53.050 0.033 0.000 0.852 348 N CB -0.347 38.163 38.487 0.037 0.000 0.998 348 N HN 0.414 nan 8.380 nan 0.000 0.424 349 L N 0.738 121.992 121.223 0.051 0.000 2.027 349 L HA -0.080 4.259 4.340 -0.001 0.000 0.206 349 L C 2.569 179.495 176.870 0.093 0.000 1.074 349 L CA 1.170 56.055 54.840 0.075 0.000 0.745 349 L CB -0.545 41.555 42.059 0.069 0.000 0.898 349 L HN 0.159 nan 8.230 nan 0.000 0.433 350 A N 0.220 123.098 122.820 0.096 0.000 1.892 350 A HA -0.365 3.954 4.320 -0.001 0.000 0.218 350 A C 1.883 179.527 177.584 0.100 0.000 1.188 350 A CA 2.442 54.558 52.037 0.132 0.000 0.631 350 A CB -0.930 18.170 19.000 0.167 0.000 0.822 350 A HN 0.603 nan 8.150 nan 0.000 0.447 351 D N -1.053 119.381 120.400 0.058 0.000 2.123 351 D HA -0.183 4.456 4.640 -0.001 0.000 0.196 351 D C 2.104 178.434 176.300 0.050 0.000 0.992 351 D CA 1.681 55.694 54.000 0.022 0.000 0.833 351 D CB -0.171 40.634 40.800 0.008 0.000 0.954 351 D HN 0.475 nan 8.370 nan 0.000 0.455 352 R N -0.062 120.488 120.500 0.084 0.000 2.073 352 R HA -0.016 4.323 4.340 -0.001 0.000 0.229 352 R C 2.438 178.860 176.300 0.203 0.000 1.120 352 R CA 1.186 57.364 56.100 0.129 0.000 0.967 352 R CB -0.191 30.194 30.300 0.143 0.000 0.862 352 R HN 0.379 nan 8.270 nan 0.000 0.436 353 E N 0.489 120.792 120.200 0.172 0.000 2.160 353 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 353 E C 1.836 178.541 176.600 0.175 0.000 0.991 353 E CA 0.807 57.315 56.400 0.179 0.000 0.810 353 E CB 0.005 29.784 29.700 0.132 0.000 0.742 353 E HN 0.090 nan 8.360 nan 0.000 0.466 354 L N 0.521 121.821 121.223 0.128 0.000 2.046 354 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 354 L C 2.480 179.398 176.870 0.080 0.000 1.077 354 L CA 1.275 56.172 54.840 0.094 0.000 0.747 354 L CB -0.816 41.244 42.059 0.002 0.000 0.896 354 L HN 0.059 nan 8.230 nan 0.000 0.432 355 V N -1.362 118.578 119.914 0.044 0.000 2.515 355 V HA -0.271 3.849 4.120 -0.001 0.000 0.250 355 V C 2.470 178.541 176.094 -0.038 0.000 1.058 355 V CA 1.636 63.924 62.300 -0.020 0.000 1.064 355 V CB -0.625 31.151 31.823 -0.077 0.000 0.675 355 V HN 0.571 nan 8.190 nan 0.000 0.461 356 H N -0.648 118.472 119.070 0.084 0.000 2.428 356 H HA -0.036 4.519 4.556 -0.001 0.000 0.296 356 H C 2.207 177.625 175.328 0.149 0.000 1.062 356 H CA 2.035 58.145 56.048 0.103 0.000 1.350 356 H CB -0.046 29.766 29.762 0.083 0.000 1.403 356 H HN 0.485 nan 8.280 nan 0.000 0.533 357 M N 0.604 120.354 119.600 0.249 0.000 2.117 357 M HA -0.133 4.347 4.480 -0.001 0.000 0.262 357 M C 1.973 178.480 176.300 0.345 0.000 1.065 357 M CA 1.398 56.867 55.300 0.281 0.000 1.114 357 M CB -0.106 32.614 32.600 0.200 0.000 1.361 357 M HN 0.093 nan 8.290 nan 0.000 0.408 358 I N 0.944 121.636 120.570 0.203 0.000 2.226 358 I HA -0.333 3.837 4.170 -0.001 0.000 0.245 358 I C 1.518 177.704 176.117 0.115 0.000 1.100 358 I CA 1.616 63.000 61.300 0.141 0.000 1.374 358 I CB -0.556 37.503 38.000 0.098 0.000 1.057 358 I HN 0.401 nan 8.210 nan 0.000 0.413 359 N N -0.472 118.305 118.700 0.128 0.000 2.396 359 N HA -0.202 4.538 4.740 -0.001 0.000 0.180 359 N C 1.421 177.019 175.510 0.146 0.000 1.028 359 N CA 0.828 53.946 53.050 0.114 0.000 0.893 359 N CB -0.229 38.317 38.487 0.098 0.000 0.967 359 N HN 0.497 nan 8.380 nan 0.000 0.440 360 W N 1.716 123.022 121.300 0.009 0.000 2.407 360 W HA 0.057 4.698 4.660 -0.032 0.000 0.305 360 W C 2.197 178.654 176.519 -0.105 0.000 1.196 360 W CA 1.330 58.663 57.345 -0.020 0.000 1.311 360 W CB -0.438 29.020 29.460 -0.004 0.000 1.135 360 W HN -0.009 nan 8.180 nan 0.000 0.514 361 A N 1.108 123.658 122.820 -0.449 0.000 1.908 361 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 361 A C 1.882 178.965 177.584 -0.835 0.000 1.181 361 A CA 2.259 53.616 52.037 -1.133 0.000 0.627 361 A CB -0.865 17.533 19.000 -1.003 0.000 0.818 361 A HN 0.397 nan 8.150 nan 0.000 0.445 362 K N -0.733 119.491 120.400 -0.292 0.000 2.281 362 K HA -0.070 4.250 4.320 -0.001 0.000 0.203 362 K C 1.827 178.393 176.600 -0.057 0.000 1.046 362 K CA 1.068 57.364 56.287 0.016 0.000 0.938 362 K CB -0.041 32.502 32.500 0.071 0.000 0.737 362 K HN 0.316 nan 8.250 nan 0.000 0.458 363 R N 0.220 120.599 120.500 -0.202 0.000 2.317 363 R HA 0.099 4.439 4.340 -0.001 0.000 0.208 363 R C -0.162 175.985 176.300 -0.255 0.000 0.914 363 R CA 0.138 56.137 56.100 -0.169 0.000 1.060 363 R CB 0.328 30.559 30.300 -0.114 0.000 1.015 363 R HN -0.046 nan 8.270 nan 0.000 0.498 364 V N 4.770 124.427 119.914 -0.429 0.000 2.415 364 V HA 0.111 4.230 4.120 -0.001 0.000 0.267 364 V C -2.077 173.942 176.094 -0.125 0.000 1.042 364 V CA -1.586 60.482 62.300 -0.386 0.000 1.000 364 V CB 0.881 32.307 31.823 -0.662 0.000 1.015 364 V HN -0.021 nan 8.190 nan 0.000 0.478 365 P HA 0.180 nan 4.420 nan 0.000 0.261 365 P C 1.007 178.321 177.300 0.023 0.000 1.183 365 P CA 1.394 64.485 63.100 -0.016 0.000 0.761 365 P CB 0.515 32.200 31.700 -0.025 0.000 0.785 366 G N 2.399 111.245 108.800 0.077 0.000 2.232 366 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.226 366 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.226 366 G C 0.793 175.805 174.900 0.187 0.000 0.996 366 G CA 0.111 45.300 45.100 0.148 0.000 0.626 366 G HN 0.484 nan 8.290 nan 0.000 0.509 367 F N 2.245 122.188 119.950 -0.011 0.000 2.128 367 F HA 0.086 4.615 4.527 0.002 0.000 0.295 367 F C 2.673 178.470 175.800 -0.006 0.000 1.100 367 F CA 2.606 60.593 58.000 -0.023 0.000 1.260 367 F CB -0.135 38.802 39.000 -0.105 0.000 1.009 367 F HN 0.374 nan 8.300 nan 0.000 0.476 368 V N -2.504 117.445 119.914 0.058 0.000 3.305 368 V HA -0.124 3.996 4.120 -0.001 0.000 0.269 368 V C 1.493 177.532 176.094 -0.092 0.000 1.157 368 V CA 1.566 63.846 62.300 -0.034 0.000 1.157 368 V CB -0.951 30.892 31.823 0.033 0.000 0.772 368 V HN 0.207 nan 8.190 nan 0.000 0.498 369 D N 0.468 120.822 120.400 -0.077 0.000 2.224 369 D HA 0.054 4.694 4.640 -0.001 0.000 0.205 369 D C 0.900 177.086 176.300 -0.190 0.000 0.965 369 D CA 0.503 54.424 54.000 -0.132 0.000 0.852 369 D CB 0.018 40.730 40.800 -0.147 0.000 0.947 369 D HN 0.319 nan 8.370 nan 0.000 0.494 370 L N 1.404 122.499 121.223 -0.213 0.000 2.461 370 L HA 0.069 4.409 4.340 -0.001 0.000 0.272 370 L C 1.163 177.894 176.870 -0.232 0.000 1.197 370 L CA 0.277 54.970 54.840 -0.246 0.000 0.836 370 L CB -0.005 41.849 42.059 -0.342 0.000 1.105 370 L HN -0.165 nan 8.230 nan 0.000 0.477 371 T N 2.526 116.960 114.554 -0.201 0.000 2.906 371 T HA -0.046 4.303 4.350 -0.001 0.000 0.329 371 T C 1.450 176.074 174.700 -0.126 0.000 1.091 371 T CA -0.149 61.861 62.100 -0.151 0.000 1.127 371 T CB 0.338 69.116 68.868 -0.150 0.000 1.035 371 T HN 0.453 nan 8.240 nan 0.000 0.547 372 L N 2.186 123.366 121.223 -0.071 0.000 2.083 372 L HA -0.056 4.283 4.340 -0.001 0.000 0.209 372 L C 2.268 179.145 176.870 0.011 0.000 1.083 372 L CA 1.978 56.798 54.840 -0.034 0.000 0.752 372 L CB -0.827 41.229 42.059 -0.006 0.000 0.899 372 L HN 0.873 nan 8.230 nan 0.000 0.433 373 H N -1.120 117.899 119.070 -0.085 0.000 2.352 373 H HA -0.180 4.375 4.556 -0.001 0.000 0.299 373 H C 1.714 176.976 175.328 -0.109 0.000 1.097 373 H CA 2.148 58.134 56.048 -0.104 0.000 1.311 373 H CB 0.107 29.765 29.762 -0.172 0.000 1.377 373 H HN 0.346 nan 8.280 nan 0.000 0.504 374 D N -0.023 120.397 120.400 0.033 0.000 2.178 374 D HA -0.118 4.521 4.640 -0.001 0.000 0.202 374 D C 2.146 178.523 176.300 0.128 0.000 0.974 374 D CA 0.949 54.996 54.000 0.078 0.000 0.841 374 D CB -0.162 40.529 40.800 -0.183 0.000 0.953 374 D HN 0.603 nan 8.370 nan 0.000 0.478 375 Q N 0.063 119.834 119.800 -0.048 0.000 2.083 375 Q HA -0.059 4.280 4.340 -0.001 0.000 0.198 375 Q C 2.344 178.487 176.000 0.238 0.000 0.969 375 Q CA 0.617 56.388 55.803 -0.053 0.000 0.838 375 Q CB 0.128 28.730 28.738 -0.226 0.000 0.900 375 Q HN 0.111 nan 8.270 nan 0.000 0.436 376 V N 0.457 120.465 119.914 0.157 0.000 2.255 376 V HA -0.296 3.823 4.120 -0.001 0.000 0.247 376 V C 1.897 178.129 176.094 0.230 0.000 1.051 376 V CA 2.183 64.588 62.300 0.175 0.000 1.018 376 V CB -0.582 31.309 31.823 0.113 0.000 0.641 376 V HN 0.387 nan 8.190 nan 0.000 0.445 377 H N -0.394 118.687 119.070 0.018 0.000 2.352 377 H HA -0.080 4.475 4.556 -0.002 0.000 0.299 377 H C 2.139 177.506 175.328 0.065 0.000 1.097 377 H CA 1.650 57.707 56.048 0.014 0.000 1.311 377 H CB -0.492 29.291 29.762 0.036 0.000 1.377 377 H HN 0.276 nan 8.280 nan 0.000 0.504 378 L N -0.460 120.932 121.223 0.283 0.000 2.083 378 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 378 L C 2.228 179.260 176.870 0.269 0.000 1.083 378 L CA 0.935 55.927 54.840 0.253 0.000 0.752 378 L CB -0.374 41.911 42.059 0.377 0.000 0.899 378 L HN 0.240 nan 8.230 nan 0.000 0.433 379 L N -0.808 120.600 121.223 0.309 0.000 2.109 379 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 379 L C 1.391 178.470 176.870 0.349 0.000 1.086 379 L CA 0.413 55.436 54.840 0.304 0.000 0.760 379 L CB -0.208 42.017 42.059 0.277 0.000 0.910 379 L HN 0.252 nan 8.230 nan 0.000 0.437 383 W N 0.486 121.861 121.300 0.125 0.000 2.321 383 W HA -0.193 4.465 4.660 -0.003 0.000 0.306 383 W C 1.185 177.733 176.519 0.048 0.000 1.217 383 W CA 1.734 59.133 57.345 0.091 0.000 1.257 383 W CB -1.117 28.402 29.460 0.098 0.000 1.145 383 W HN 0.351 nan 8.180 nan 0.000 0.509 384 L N 1.695 122.346 121.223 -0.954 0.000 2.131 384 L HA -0.033 4.306 4.340 -0.001 0.000 0.206 384 L C 2.635 179.282 176.870 -0.372 0.000 1.087 384 L CA 2.019 56.331 54.840 -0.880 0.000 0.767 384 L CB -1.002 40.264 42.059 -1.322 0.000 0.917 384 L HN -0.026 nan 8.230 nan 0.000 0.441 385 E N -0.228 119.795 120.200 -0.294 0.000 2.070 385 E HA -0.283 4.066 4.350 -0.001 0.000 0.197 385 E C 2.210 178.770 176.600 -0.067 0.000 1.004 385 E CA 2.090 58.406 56.400 -0.141 0.000 0.805 385 E CB -0.290 29.360 29.700 -0.083 0.000 0.744 385 E HN 0.556 nan 8.360 nan 0.000 0.451 386 I N 0.490 121.039 120.570 -0.035 0.000 2.226 386 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 386 I C 2.243 178.343 176.117 -0.028 0.000 1.100 386 I CA 0.508 61.788 61.300 -0.033 0.000 1.374 386 I CB -0.137 37.855 38.000 -0.014 0.000 1.057 386 I HN 0.127 nan 8.210 nan 0.000 0.413 387 L N -0.007 121.219 121.223 0.005 0.000 2.017 387 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 387 L C 2.505 179.377 176.870 0.004 0.000 1.073 387 L CA 2.028 56.889 54.840 0.035 0.000 0.745 387 L CB -0.731 41.382 42.059 0.090 0.000 0.894 387 L HN 0.211 nan 8.230 nan 0.000 0.432 388 M N -1.904 117.671 119.600 -0.041 0.000 2.086 388 M HA -0.215 4.265 4.480 -0.001 0.000 0.261 388 M C 2.196 178.481 176.300 -0.025 0.000 1.067 388 M CA 1.425 56.685 55.300 -0.067 0.000 1.116 388 M CB -0.500 32.030 32.600 -0.116 0.000 1.348 388 M HN 0.190 nan 8.290 nan 0.000 0.407 389 I N 1.082 121.680 120.570 0.046 0.000 2.286 389 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 389 I C 2.236 178.565 176.117 0.354 0.000 1.115 389 I CA 1.475 62.901 61.300 0.210 0.000 1.392 389 I CB -1.006 37.129 38.000 0.225 0.000 1.065 389 I HN 0.212 nan 8.210 nan 0.000 0.418 390 G N 0.294 109.241 108.800 0.244 0.000 2.421 390 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 390 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 390 G C 1.625 176.580 174.900 0.092 0.000 1.171 390 G CA 0.996 46.243 45.100 0.244 0.000 0.775 390 G HN 0.442 nan 8.290 nan 0.000 0.543 391 L N 0.869 122.081 121.223 -0.018 0.000 1.994 391 L HA -0.030 4.310 4.340 -0.001 0.000 0.208 391 L C 2.930 179.679 176.870 -0.202 0.000 1.071 391 L CA 1.590 56.325 54.840 -0.175 0.000 0.745 391 L CB -0.788 41.105 42.059 -0.276 0.000 0.892 391 L HN 0.082 nan 8.230 nan 0.000 0.431 392 V N -0.276 119.545 119.914 -0.154 0.000 2.250 392 V HA -0.369 3.751 4.120 -0.001 0.000 0.250 392 V C 2.249 178.323 176.094 -0.034 0.000 1.060 392 V CA 2.509 64.701 62.300 -0.181 0.000 1.030 392 V CB -1.089 30.560 31.823 -0.291 0.000 0.643 392 V HN 0.815 nan 8.190 nan 0.000 0.445 393 W N 0.950 122.210 121.300 -0.067 0.000 2.358 393 W HA -0.240 4.458 4.660 0.064 0.000 0.303 393 W C 2.583 178.964 176.519 -0.231 0.000 1.208 393 W CA 1.818 59.059 57.345 -0.173 0.000 1.274 393 W CB -0.319 28.667 29.460 -0.790 0.000 1.138 393 W HN 0.142 nan 8.180 nan 0.000 0.515 394 R N 0.697 120.985 120.500 -0.355 0.000 2.117 394 R HA -0.148 4.191 4.340 -0.001 0.000 0.243 394 R C 2.349 178.464 176.300 -0.308 0.000 1.143 394 R CA 2.350 58.222 56.100 -0.379 0.000 0.968 394 R CB -0.703 29.466 30.300 -0.217 0.000 0.863 394 R HN 0.010 nan 8.270 nan 0.000 0.444 395 S N -0.250 115.296 115.700 -0.257 0.000 2.575 395 S HA 0.075 4.544 4.470 -0.001 0.000 0.215 395 S C 1.399 175.911 174.600 -0.146 0.000 0.966 395 S CA -0.068 58.034 58.200 -0.163 0.000 0.911 395 S CB 0.113 63.160 63.200 -0.255 0.000 0.780 395 S HN 0.252 nan 8.310 nan 0.000 0.514 396 M N 2.047 121.500 119.600 -0.246 0.000 2.108 396 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 396 M C 1.472 177.639 176.300 -0.220 0.000 1.066 396 M CA 1.527 56.700 55.300 -0.212 0.000 1.107 396 M CB -0.000 32.422 32.600 -0.295 0.000 1.356 396 M HN 0.156 nan 8.290 nan 0.000 0.406 397 E N -1.158 118.844 120.200 -0.330 0.000 2.419 397 E HA 0.037 4.387 4.350 -0.001 0.000 0.190 397 E C -0.593 175.680 176.600 -0.544 0.000 1.040 397 E CA 0.244 56.410 56.400 -0.390 0.000 0.900 397 E CB -0.821 28.626 29.700 -0.422 0.000 1.054 397 E HN 0.527 nan 8.360 nan 0.000 0.462 398 H N 1.595 120.570 119.070 -0.157 0.000 2.418 398 H HA 0.338 4.892 4.556 -0.002 0.000 0.238 398 H C -2.347 172.914 175.328 -0.111 0.000 1.403 398 H CA -2.112 53.862 56.048 -0.123 0.000 1.419 398 H CB 0.590 30.274 29.762 -0.130 0.000 1.463 398 H HN 0.027 nan 8.280 nan 0.000 0.515 399 P HA -0.039 nan 4.420 nan 0.000 0.260 399 P C 1.214 178.504 177.300 -0.015 0.000 1.172 399 P CA 1.317 64.397 63.100 -0.033 0.000 0.760 399 P CB 0.532 32.210 31.700 -0.037 0.000 0.773 400 G N 1.738 110.520 108.800 -0.030 0.000 2.176 400 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.253 400 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.253 400 G C -0.008 174.878 174.900 -0.023 0.000 0.979 400 G CA 0.024 45.114 45.100 -0.018 0.000 0.641 400 G HN 0.553 nan 8.290 nan 0.000 0.530 401 K N -0.587 119.781 120.400 -0.052 0.000 2.435 401 K HA 0.772 5.091 4.320 -0.001 0.000 0.251 401 K C -0.347 176.130 176.600 -0.206 0.000 0.954 401 K CA -0.791 55.445 56.287 -0.085 0.000 0.820 401 K CB 2.065 34.534 32.500 -0.052 0.000 1.292 401 K HN 0.077 nan 8.250 nan 0.000 0.436 402 L N 3.245 124.279 121.223 -0.314 0.000 2.280 402 L HA 0.404 4.743 4.340 -0.001 0.000 0.287 402 L C -0.716 175.840 176.870 -0.524 0.000 1.023 402 L CA -0.834 53.661 54.840 -0.575 0.000 0.819 402 L CB 1.063 42.521 42.059 -1.002 0.000 1.212 402 L HN 0.406 nan 8.230 nan 0.000 0.420 403 L N 3.469 124.403 121.223 -0.480 0.000 2.389 403 L HA 0.222 4.562 4.340 -0.001 0.000 0.265 403 L C 0.562 177.236 176.870 -0.327 0.000 1.167 403 L CA 0.301 54.923 54.840 -0.363 0.000 1.045 403 L CB -0.107 41.727 42.059 -0.375 0.000 1.351 403 L HN 0.443 nan 8.230 nan 0.000 0.419 404 F N 2.812 122.663 119.950 -0.165 0.000 2.234 404 F HA 0.122 4.650 4.527 0.002 0.000 0.299 404 F C 1.413 177.142 175.800 -0.120 0.000 1.087 404 F CA 0.945 58.869 58.000 -0.126 0.000 1.340 404 F CB 0.002 38.943 39.000 -0.098 0.000 1.031 404 F HN 0.557 nan 8.300 nan 0.000 0.500 405 A N -1.724 121.114 122.820 0.030 0.000 2.612 405 A HA 0.469 4.788 4.320 -0.001 0.000 0.293 405 A C -2.095 175.369 177.584 -0.199 0.000 1.075 405 A CA -1.125 50.840 52.037 -0.120 0.000 0.680 405 A CB 0.360 19.312 19.000 -0.081 0.000 1.279 405 A HN -0.181 nan 8.150 nan 0.000 0.411 406 P HA -0.209 nan 4.420 nan 0.000 0.218 406 P C 0.740 177.981 177.300 -0.098 0.000 1.152 406 P CA 2.242 65.168 63.100 -0.291 0.000 0.857 406 P CB -0.073 31.341 31.700 -0.476 0.000 0.787 407 N N -2.152 116.534 118.700 -0.024 0.000 2.235 407 N HA 0.142 4.882 4.740 -0.001 0.000 0.209 407 N C -0.129 175.514 175.510 0.221 0.000 1.122 407 N CA -0.302 52.852 53.050 0.174 0.000 0.845 407 N CB 0.043 38.729 38.487 0.332 0.000 1.004 407 N HN -0.019 nan 8.380 nan 0.000 0.499 408 L N 1.601 122.905 121.223 0.136 0.000 2.490 408 L HA 0.459 4.798 4.340 -0.001 0.000 0.256 408 L C -1.582 175.363 176.870 0.124 0.000 1.089 408 L CA -0.793 54.150 54.840 0.170 0.000 0.916 408 L CB 1.460 43.611 42.059 0.153 0.000 1.188 408 L HN 0.154 nan 8.230 nan 0.000 0.476 409 L N 4.268 125.543 121.223 0.087 0.000 2.301 409 L HA 0.598 4.937 4.340 -0.001 0.000 0.278 409 L C -1.408 175.508 176.870 0.076 0.000 1.022 409 L CA -0.182 54.657 54.840 -0.002 0.000 0.854 409 L CB 1.092 43.092 42.059 -0.098 0.000 1.226 409 L HN 0.370 nan 8.230 nan 0.000 0.429 410 L N 4.284 125.578 121.223 0.119 0.000 2.295 410 L HA 0.477 4.817 4.340 -0.001 0.000 0.285 410 L C 0.069 177.038 176.870 0.166 0.000 1.035 410 L CA -0.036 54.926 54.840 0.204 0.000 0.806 410 L CB 1.358 43.650 42.059 0.389 0.000 1.214 410 L HN 0.534 nan 8.230 nan 0.000 0.426 411 D N 2.697 123.204 120.400 0.179 0.000 2.341 411 D HA 0.092 4.731 4.640 -0.001 0.000 0.245 411 D C 1.062 177.509 176.300 0.245 0.000 1.106 411 D CA -0.328 53.761 54.000 0.149 0.000 0.905 411 D CB 1.374 42.242 40.800 0.112 0.000 1.202 411 D HN 0.389 nan 8.370 nan 0.000 0.426 412 R N 2.546 123.169 120.500 0.205 0.000 2.159 412 R HA -0.271 4.068 4.340 -0.001 0.000 0.252 412 R C 1.090 177.488 176.300 0.163 0.000 1.144 412 R CA 1.906 58.158 56.100 0.255 0.000 0.961 412 R CB -0.352 30.026 30.300 0.129 0.000 0.877 412 R HN 0.446 nan 8.270 nan 0.000 0.444 413 N N 0.281 119.036 118.700 0.092 0.000 2.309 413 N HA -0.120 4.619 4.740 -0.001 0.000 0.182 413 N C 1.665 177.172 175.510 -0.005 0.000 1.018 413 N CA 1.075 54.144 53.050 0.033 0.000 0.876 413 N CB 0.003 38.513 38.487 0.038 0.000 0.972 413 N HN 0.383 nan 8.380 nan 0.000 0.434 414 Q N -0.922 118.895 119.800 0.028 0.000 2.369 414 Q HA 0.063 4.403 4.340 -0.001 0.000 0.206 414 Q C 1.934 177.787 176.000 -0.244 0.000 0.963 414 Q CA 0.806 56.595 55.803 -0.023 0.000 0.894 414 Q CB 0.063 28.845 28.738 0.075 0.000 0.965 414 Q HN 0.417 nan 8.270 nan 0.000 0.475 415 G N 0.884 109.410 108.800 -0.457 0.000 2.509 415 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.218 415 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.218 415 G C 0.541 175.101 174.900 -0.566 0.000 1.124 415 G CA 0.199 44.638 45.100 -1.102 0.000 0.776 415 G HN 0.134 nan 8.290 nan 0.000 0.547 419 E N 2.110 122.311 120.200 0.001 0.000 2.384 419 E HA 0.486 4.835 4.350 -0.001 0.000 0.266 419 E C 1.246 177.918 176.600 0.121 0.000 1.012 419 E CA 1.867 58.280 56.400 0.021 0.000 0.901 419 E CB 0.944 30.644 29.700 0.000 0.000 0.967 419 E HN 1.457 nan 8.360 nan 0.000 0.435 420 G N 3.797 112.637 108.800 0.067 0.000 2.220 420 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.269 420 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.269 420 G C 0.952 175.840 174.900 -0.020 0.000 0.977 420 G CA 0.851 46.014 45.100 0.105 0.000 0.634 420 G HN 0.584 nan 8.290 nan 0.000 0.539 421 M N 0.371 119.893 119.600 -0.131 0.000 2.200 421 M HA 0.315 4.795 4.480 -0.001 0.000 0.265 421 M C 2.367 178.506 176.300 -0.269 0.000 1.066 421 M CA 2.312 57.401 55.300 -0.351 0.000 1.127 421 M CB -0.237 32.118 32.600 -0.409 0.000 1.379 421 M HN 0.409 nan 8.290 nan 0.000 0.420 422 V N 0.311 120.091 119.914 -0.223 0.000 2.490 422 V HA -0.253 3.866 4.120 -0.001 0.000 0.250 422 V C 1.724 177.821 176.094 0.005 0.000 1.061 422 V CA 2.247 64.461 62.300 -0.143 0.000 1.064 422 V CB -0.431 31.323 31.823 -0.116 0.000 0.670 422 V HN 0.560 nan 8.190 nan 0.000 0.461 423 E N 0.093 120.290 120.200 -0.005 0.000 2.150 423 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 423 E C 1.918 178.547 176.600 0.049 0.000 0.985 423 E CA 1.602 58.019 56.400 0.029 0.000 0.814 423 E CB -0.224 29.490 29.700 0.023 0.000 0.752 423 E HN 0.674 nan 8.360 nan 0.000 0.466 424 I N -0.406 120.183 120.570 0.031 0.000 2.233 424 I HA -0.183 3.986 4.170 -0.001 0.000 0.243 424 I C 1.792 177.993 176.117 0.140 0.000 1.093 424 I CA 0.740 62.065 61.300 0.041 0.000 1.380 424 I CB -0.241 37.738 38.000 -0.035 0.000 1.067 424 I HN 0.071 nan 8.210 nan 0.000 0.413 425 F N 1.567 121.477 119.950 -0.066 0.000 2.087 425 F HA -0.367 4.161 4.527 0.002 0.000 0.299 425 F C 2.412 178.186 175.800 -0.043 0.000 1.100 425 F CA 1.471 59.444 58.000 -0.044 0.000 1.226 425 F CB -0.254 38.729 39.000 -0.028 0.000 0.983 425 F HN 0.170 nan 8.300 nan 0.000 0.479 426 D N -0.073 120.427 120.400 0.167 0.000 2.123 426 D HA -0.211 4.429 4.640 -0.001 0.000 0.196 426 D C 2.265 178.596 176.300 0.052 0.000 0.992 426 D CA 1.441 55.491 54.000 0.082 0.000 0.833 426 D CB -0.342 40.501 40.800 0.073 0.000 0.954 426 D HN 0.321 nan 8.370 nan 0.000 0.455 427 M N -0.077 119.565 119.600 0.070 0.000 2.132 427 M HA -0.102 4.377 4.480 -0.001 0.000 0.263 427 M C 2.342 178.677 176.300 0.058 0.000 1.065 427 M CA 0.882 56.251 55.300 0.115 0.000 1.122 427 M CB -0.128 32.531 32.600 0.099 0.000 1.365 427 M HN -0.005 nan 8.290 nan 0.000 0.411 428 L N -0.047 121.144 121.223 -0.053 0.000 2.046 428 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 428 L C 2.329 179.095 176.870 -0.174 0.000 1.077 428 L CA 1.162 55.909 54.840 -0.156 0.000 0.747 428 L CB -0.578 41.332 42.059 -0.249 0.000 0.896 428 L HN 0.323 nan 8.230 nan 0.000 0.432 429 L N -0.635 120.502 121.223 -0.144 0.000 2.046 429 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 429 L C 2.847 179.660 176.870 -0.096 0.000 1.077 429 L CA 1.127 55.888 54.840 -0.132 0.000 0.747 429 L CB -0.713 41.295 42.059 -0.086 0.000 0.896 429 L HN 0.244 nan 8.230 nan 0.000 0.432 430 A N -0.446 122.342 122.820 -0.053 0.000 1.930 430 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 430 A C 2.356 179.891 177.584 -0.082 0.000 1.175 430 A CA 2.199 54.206 52.037 -0.051 0.000 0.627 430 A CB -0.842 18.138 19.000 -0.033 0.000 0.815 430 A HN 0.379 nan 8.150 nan 0.000 0.443 431 T N -0.581 113.929 114.554 -0.073 0.000 2.746 431 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 431 T C 2.255 176.721 174.700 -0.390 0.000 1.039 431 T CA 1.668 63.656 62.100 -0.186 0.000 1.142 431 T CB -0.357 68.400 68.868 -0.186 0.000 0.866 431 T HN 0.459 nan 8.240 nan 0.000 0.444 432 S N 0.668 116.174 115.700 -0.324 0.000 2.370 432 S HA -0.125 4.344 4.470 -0.001 0.000 0.226 432 S C 2.400 176.941 174.600 -0.097 0.000 1.033 432 S CA 1.391 59.435 58.200 -0.260 0.000 1.011 432 S CB -0.476 62.599 63.200 -0.209 0.000 0.852 432 S HN 0.449 nan 8.310 nan 0.000 0.457 433 S N 0.965 116.616 115.700 -0.080 0.000 2.382 433 S HA -0.016 4.453 4.470 -0.001 0.000 0.228 433 S C 2.009 176.620 174.600 0.019 0.000 1.027 433 S CA 0.675 58.858 58.200 -0.029 0.000 0.991 433 S CB -0.277 62.900 63.200 -0.038 0.000 0.823 433 S HN 0.351 nan 8.310 nan 0.000 0.469 434 R N 0.549 121.062 120.500 0.020 0.000 2.073 434 R HA 0.029 4.369 4.340 -0.001 0.000 0.234 434 R C 1.988 178.442 176.300 0.257 0.000 1.134 434 R CA 1.280 57.439 56.100 0.098 0.000 0.952 434 R CB -0.888 29.459 30.300 0.078 0.000 0.850 434 R HN 0.493 nan 8.270 nan 0.000 0.433 435 F N 0.297 120.266 119.950 0.032 0.000 2.065 435 F HA -0.305 4.234 4.527 0.020 0.000 0.298 435 F C 2.861 178.683 175.800 0.037 0.000 1.112 435 F CA 1.171 59.208 58.000 0.062 0.000 1.212 435 F CB -0.229 38.825 39.000 0.089 0.000 0.975 435 F HN 0.120 nan 8.300 nan 0.000 0.476 436 R N 0.396 121.018 120.500 0.204 0.000 2.081 436 R HA -0.224 4.115 4.340 -0.001 0.000 0.235 436 R C 2.261 178.591 176.300 0.050 0.000 1.131 436 R CA 1.639 57.783 56.100 0.073 0.000 0.960 436 R CB -0.329 29.978 30.300 0.013 0.000 0.856 436 R HN 0.264 nan 8.270 nan 0.000 0.436 437 M N -0.060 119.574 119.600 0.057 0.000 2.108 437 M HA -0.162 4.317 4.480 -0.001 0.000 0.261 437 M C 1.844 178.166 176.300 0.037 0.000 1.066 437 M CA 1.792 57.114 55.300 0.036 0.000 1.107 437 M CB 0.086 32.705 32.600 0.032 0.000 1.356 437 M HN 0.187 nan 8.290 nan 0.000 0.406 438 M N -0.342 119.294 119.600 0.060 0.000 2.562 438 M HA -0.018 4.462 4.480 -0.001 0.000 0.257 438 M C 0.460 176.776 176.300 0.027 0.000 1.099 438 M CA 0.315 55.640 55.300 0.041 0.000 1.099 438 M CB -0.333 32.297 32.600 0.049 0.000 1.427 438 M HN 0.446 nan 8.290 nan 0.000 0.489 439 N N 1.673 120.396 118.700 0.037 0.000 2.738 439 N HA -0.167 4.572 4.740 -0.001 0.000 0.249 439 N C -0.826 174.709 175.510 0.042 0.000 1.047 439 N CA 0.120 53.189 53.050 0.033 0.000 0.707 439 N CB -1.286 37.210 38.487 0.015 0.000 0.937 439 N HN 0.270 nan 8.380 nan 0.000 0.545 440 L N 0.734 121.983 121.223 0.045 0.000 2.640 440 L HA 0.025 4.365 4.340 -0.001 0.000 0.280 440 L C 0.553 177.514 176.870 0.151 0.000 1.229 440 L CA 0.973 55.819 54.840 0.009 0.000 0.919 440 L CB 0.417 42.373 42.059 -0.171 0.000 1.168 440 L HN 0.219 nan 8.230 nan 0.000 0.496 441 Q N 3.587 123.418 119.800 0.051 0.000 2.227 441 Q HA 0.279 4.619 4.340 -0.001 0.000 0.245 441 Q C 1.098 177.053 176.000 -0.074 0.000 0.926 441 Q CA 0.376 56.224 55.803 0.076 0.000 0.895 441 Q CB 1.243 29.994 28.738 0.023 0.000 1.230 441 Q HN 0.872 nan 8.270 nan 0.000 0.450 442 G N 1.556 110.340 108.800 -0.026 0.000 2.440 442 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 442 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 442 G C 0.968 175.769 174.900 -0.164 0.000 1.154 442 G CA 0.876 45.826 45.100 -0.250 0.000 0.767 442 G HN 0.557 nan 8.290 nan 0.000 0.552 443 E N 0.602 120.762 120.200 -0.068 0.000 2.153 443 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 443 E C 2.439 178.989 176.600 -0.082 0.000 0.988 443 E CA 1.204 57.574 56.400 -0.049 0.000 0.811 443 E CB -0.094 29.600 29.700 -0.009 0.000 0.746 443 E HN 0.645 nan 8.360 nan 0.000 0.466 444 E N -0.324 119.814 120.200 -0.104 0.000 2.076 444 E HA -0.117 4.232 4.350 -0.001 0.000 0.190 444 E C 1.776 178.272 176.600 -0.174 0.000 0.979 444 E CA 0.564 56.895 56.400 -0.116 0.000 0.807 444 E CB -0.232 29.404 29.700 -0.108 0.000 0.761 444 E HN 0.220 nan 8.360 nan 0.000 0.454 445 F N 2.561 122.255 119.950 -0.427 0.000 2.063 445 F HA -0.279 4.240 4.527 -0.014 0.000 0.298 445 F C 2.242 177.837 175.800 -0.342 0.000 1.109 445 F CA 1.850 59.529 58.000 -0.535 0.000 1.212 445 F CB -0.662 37.666 39.000 -1.119 0.000 0.973 445 F HN -0.079 nan 8.300 nan 0.000 0.480 446 V N -1.434 118.142 119.914 -0.563 0.000 2.490 446 V HA -0.277 3.843 4.120 -0.001 0.000 0.250 446 V C 2.416 178.342 176.094 -0.281 0.000 1.061 446 V CA 1.715 63.726 62.300 -0.482 0.000 1.064 446 V CB -2.045 29.674 31.823 -0.174 0.000 0.670 446 V HN 0.561 nan 8.190 nan 0.000 0.461 447 C N 0.201 119.380 119.300 -0.201 0.000 2.453 447 C HA 0.011 4.470 4.460 -0.001 0.000 0.277 447 C C 2.778 177.693 174.990 -0.125 0.000 1.262 447 C CA 1.170 60.117 59.018 -0.118 0.000 1.718 447 C CB -1.207 26.488 27.740 -0.076 0.000 2.031 447 C HN 0.597 nan 8.230 nan 0.000 0.480 448 L N 0.692 121.809 121.223 -0.176 0.000 2.042 448 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 448 L C 2.689 179.484 176.870 -0.125 0.000 1.076 448 L CA 1.670 56.437 54.840 -0.122 0.000 0.749 448 L CB -0.722 41.275 42.059 -0.104 0.000 0.893 448 L HN 0.411 nan 8.230 nan 0.000 0.432 449 K N -0.285 119.946 120.400 -0.282 0.000 2.057 449 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 449 K C 2.254 178.894 176.600 0.066 0.000 1.049 449 K CA 1.652 57.808 56.287 -0.218 0.000 0.931 449 K CB 0.051 32.209 32.500 -0.571 0.000 0.714 449 K HN 0.127 nan 8.250 nan 0.000 0.440 450 S N 0.855 116.605 115.700 0.084 0.000 2.383 450 S HA -0.063 4.406 4.470 -0.001 0.000 0.227 450 S C 1.812 176.444 174.600 0.053 0.000 1.026 450 S CA 0.991 59.255 58.200 0.105 0.000 0.981 450 S CB -0.142 63.067 63.200 0.016 0.000 0.818 450 S HN 0.269 nan 8.310 nan 0.000 0.472 451 I N 1.147 121.731 120.570 0.023 0.000 2.286 451 I HA -0.173 3.996 4.170 -0.001 0.000 0.248 451 I C 1.910 178.054 176.117 0.044 0.000 1.115 451 I CA 1.125 62.440 61.300 0.025 0.000 1.392 451 I CB -0.290 37.716 38.000 0.009 0.000 1.065 451 I HN 0.279 nan 8.210 nan 0.000 0.418 452 I N -0.018 120.582 120.570 0.051 0.000 2.252 452 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 452 I C 2.509 178.683 176.117 0.095 0.000 1.102 452 I CA 0.951 62.287 61.300 0.061 0.000 1.385 452 I CB -0.266 37.764 38.000 0.050 0.000 1.064 452 I HN 0.231 nan 8.210 nan 0.000 0.414 453 L N 1.022 122.329 121.223 0.139 0.000 1.990 453 L HA -0.226 4.114 4.340 -0.001 0.000 0.213 453 L C 2.237 179.194 176.870 0.145 0.000 1.072 453 L CA 2.080 57.014 54.840 0.156 0.000 0.755 453 L CB -0.532 41.593 42.059 0.110 0.000 0.889 453 L HN 0.142 nan 8.230 nan 0.000 0.432 454 L N -0.898 120.393 121.223 0.114 0.000 2.270 454 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 454 L C 2.178 179.094 176.870 0.077 0.000 1.104 454 L CA 1.099 56.010 54.840 0.118 0.000 0.804 454 L CB -0.571 41.537 42.059 0.080 0.000 0.937 454 L HN 0.410 nan 8.230 nan 0.000 0.450 455 N N -0.367 118.369 118.700 0.060 0.000 2.290 455 N HA -0.109 4.631 4.740 -0.001 0.000 0.179 455 N C 1.833 177.359 175.510 0.026 0.000 1.016 455 N CA 1.069 54.142 53.050 0.039 0.000 0.871 455 N CB 0.179 38.683 38.487 0.029 0.000 0.987 455 N HN -0.000 nan 8.380 nan 0.000 0.431 456 S N -1.416 114.311 115.700 0.045 0.000 2.423 456 S HA 0.046 4.516 4.470 -0.001 0.000 0.231 456 S C 1.583 176.242 174.600 0.099 0.000 1.014 456 S CA 1.113 59.343 58.200 0.050 0.000 0.965 456 S CB -0.222 63.015 63.200 0.062 0.000 0.785 456 S HN 0.591 nan 8.310 nan 0.000 0.495 457 G N -0.029 108.799 108.800 0.047 0.000 3.192 457 G HA2 0.139 4.098 3.960 -0.001 0.000 0.239 457 G HA3 0.139 4.098 3.960 -0.001 0.000 0.239 457 G C 1.089 175.827 174.900 -0.270 0.000 1.084 457 G CA -0.021 45.041 45.100 -0.063 0.000 0.784 457 G HN 0.318 nan 8.290 nan 0.000 0.540 458 V N 1.385 121.236 119.914 -0.104 0.000 2.380 458 V HA -0.219 3.900 4.120 -0.001 0.000 0.251 458 V C 2.379 178.492 176.094 0.032 0.000 1.063 458 V CA 2.327 64.566 62.300 -0.102 0.000 1.055 458 V CB -0.383 31.443 31.823 0.006 0.000 0.657 458 V HN 0.663 nan 8.190 nan 0.000 0.455 459 Y N 0.750 120.992 120.300 -0.097 0.000 2.511 459 Y HA 0.228 4.778 4.550 0.000 0.000 0.279 459 Y C 1.752 177.634 175.900 -0.029 0.000 1.157 459 Y CA 0.548 58.646 58.100 -0.003 0.000 1.300 459 Y CB -1.644 36.834 38.460 0.030 0.000 1.052 459 Y HN 0.352 nan 8.280 nan 0.000 0.529 460 T N -1.934 112.361 114.554 -0.433 0.000 3.251 460 T HA 0.305 4.655 4.350 -0.001 0.000 0.259 460 T C 0.000 174.600 174.700 -0.168 0.000 0.998 460 T CA -0.444 61.386 62.100 -0.451 0.000 0.905 460 T CB -1.154 67.419 68.868 -0.491 0.000 1.067 460 T HN 0.174 nan 8.240 nan 0.000 0.569 470 E N 0.935 121.115 120.200 -0.034 0.000 1.932 470 E HA 0.276 4.626 4.350 -0.001 0.000 0.259 470 E C 0.897 177.499 176.600 0.004 0.000 1.099 470 E CA 0.181 56.580 56.400 -0.002 0.000 0.970 470 E CB 0.527 30.245 29.700 0.030 0.000 1.143 470 E HN 0.436 nan 8.360 nan 0.000 0.441 471 E N 1.671 121.846 120.200 -0.041 0.000 2.474 471 E HA -0.021 4.329 4.350 -0.001 0.000 0.194 471 E C 1.040 177.651 176.600 0.018 0.000 1.041 471 E CA 0.083 56.469 56.400 -0.023 0.000 0.874 471 E CB 0.347 29.973 29.700 -0.123 0.000 0.914 471 E HN 0.272 nan 8.360 nan 0.000 0.498 472 K N 1.123 121.540 120.400 0.029 0.000 2.127 472 K HA -0.226 4.094 4.320 -0.001 0.000 0.208 472 K C 1.749 178.377 176.600 0.047 0.000 1.047 472 K CA 1.694 58.014 56.287 0.055 0.000 0.927 472 K CB -0.060 32.545 32.500 0.175 0.000 0.716 472 K HN 0.005 nan 8.250 nan 0.000 0.450 473 D N -0.002 120.484 120.400 0.143 0.000 2.144 473 D HA -0.172 4.467 4.640 -0.001 0.000 0.200 473 D C 1.818 178.199 176.300 0.136 0.000 0.978 473 D CA 1.019 55.127 54.000 0.180 0.000 0.833 473 D CB -0.014 40.865 40.800 0.132 0.000 0.961 473 D HN 0.296 nan 8.370 nan 0.000 0.470 474 H N 0.158 119.238 119.070 0.017 0.000 2.357 474 H HA -0.050 4.507 4.556 0.002 0.000 0.301 474 H C 2.307 177.635 175.328 0.000 0.000 1.082 474 H CA 1.124 57.173 56.048 0.002 0.000 1.342 474 H CB -0.077 29.668 29.762 -0.028 0.000 1.389 474 H HN 0.181 nan 8.280 nan 0.000 0.511 475 I N 0.238 120.767 120.570 -0.068 0.000 2.208 475 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 475 I C 2.242 178.274 176.117 -0.142 0.000 1.097 475 I CA 1.516 62.736 61.300 -0.133 0.000 1.363 475 I CB -0.422 37.525 38.000 -0.088 0.000 1.051 475 I HN 0.364 nan 8.210 nan 0.000 0.413 476 H N -0.281 118.792 119.070 0.005 0.000 2.423 476 H HA -0.056 4.499 4.556 -0.003 0.000 0.297 476 H C 2.451 177.759 175.328 -0.034 0.000 1.075 476 H CA 0.852 56.900 56.048 0.001 0.000 1.342 476 H CB 0.089 29.866 29.762 0.026 0.000 1.395 476 H HN 0.152 nan 8.280 nan 0.000 0.530 477 R N 0.219 120.744 120.500 0.042 0.000 2.073 477 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 477 R C 2.470 178.727 176.300 -0.073 0.000 1.134 477 R CA 1.446 57.534 56.100 -0.021 0.000 0.952 477 R CB -0.317 29.961 30.300 -0.037 0.000 0.850 477 R HN 0.295 nan 8.270 nan 0.000 0.433 478 V N 0.239 120.053 119.914 -0.167 0.000 2.548 478 V HA -0.115 4.005 4.120 -0.001 0.000 0.249 478 V C 1.846 177.905 176.094 -0.058 0.000 1.055 478 V CA 1.409 63.627 62.300 -0.137 0.000 1.065 478 V CB -0.251 31.449 31.823 -0.205 0.000 0.681 478 V HN 0.278 nan 8.190 nan 0.000 0.462 479 L N 0.193 121.400 121.223 -0.026 0.000 2.079 479 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 479 L C 2.539 179.419 176.870 0.017 0.000 1.081 479 L CA 2.086 56.935 54.840 0.015 0.000 0.752 479 L CB -0.705 41.396 42.059 0.069 0.000 0.896 479 L HN 0.351 nan 8.230 nan 0.000 0.433 480 D N -0.205 120.206 120.400 0.017 0.000 2.117 480 D HA -0.160 4.480 4.640 -0.001 0.000 0.197 480 D C 2.220 178.519 176.300 -0.002 0.000 0.987 480 D CA 0.930 54.936 54.000 0.011 0.000 0.829 480 D CB -0.022 40.785 40.800 0.012 0.000 0.961 480 D HN 0.120 nan 8.370 nan 0.000 0.460 481 K N 0.516 120.907 120.400 -0.016 0.000 2.063 481 K HA -0.094 4.226 4.320 -0.001 0.000 0.208 481 K C 2.289 178.877 176.600 -0.020 0.000 1.048 481 K CA 0.625 56.898 56.287 -0.023 0.000 0.928 481 K CB -0.360 32.119 32.500 -0.035 0.000 0.713 481 K HN 0.325 nan 8.250 nan 0.000 0.442 482 I N 0.766 121.326 120.570 -0.017 0.000 2.439 482 I HA -0.189 3.981 4.170 -0.001 0.000 0.251 482 I C 2.085 178.201 176.117 -0.002 0.000 1.139 482 I CA 0.995 62.287 61.300 -0.013 0.000 1.438 482 I CB -0.724 37.267 38.000 -0.016 0.000 1.085 482 I HN 0.072 nan 8.210 nan 0.000 0.427 483 T N 0.496 115.053 114.554 0.004 0.000 2.708 483 T HA -0.171 4.179 4.350 -0.001 0.000 0.266 483 T C 1.503 176.215 174.700 0.020 0.000 1.037 483 T CA 1.672 63.779 62.100 0.012 0.000 1.146 483 T CB -0.361 68.516 68.868 0.015 0.000 0.865 483 T HN 0.321 nan 8.240 nan 0.000 0.435 484 D N 1.187 121.596 120.400 0.016 0.000 2.133 484 D HA -0.091 4.548 4.640 -0.001 0.000 0.195 484 D C 2.339 178.665 176.300 0.044 0.000 0.997 484 D CA 1.418 55.432 54.000 0.024 0.000 0.840 484 D CB -0.811 39.991 40.800 0.004 0.000 0.947 484 D HN 0.362 nan 8.370 nan 0.000 0.452 485 T N 1.418 115.984 114.554 0.021 0.000 2.684 485 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 485 T C 2.293 177.047 174.700 0.090 0.000 1.036 485 T CA 0.613 62.737 62.100 0.040 0.000 1.148 485 T CB -0.466 68.403 68.868 0.002 0.000 0.863 485 T HN 0.115 nan 8.240 nan 0.000 0.436 486 L N -0.041 121.208 121.223 0.043 0.000 2.012 486 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 486 L C 2.509 179.401 176.870 0.037 0.000 1.073 486 L CA 1.399 56.255 54.840 0.028 0.000 0.748 486 L CB -0.396 41.667 42.059 0.007 0.000 0.891 486 L HN 0.237 nan 8.230 nan 0.000 0.431 487 I N -1.329 119.271 120.570 0.049 0.000 2.439 487 I HA -0.307 3.862 4.170 -0.001 0.000 0.251 487 I C 2.611 178.762 176.117 0.056 0.000 1.139 487 I CA 0.786 62.112 61.300 0.043 0.000 1.438 487 I CB -0.298 37.730 38.000 0.046 0.000 1.085 487 I HN 0.380 nan 8.210 nan 0.000 0.427 488 H N 1.333 120.400 119.070 -0.005 0.000 2.352 488 H HA -0.198 4.334 4.556 -0.040 0.000 0.299 488 H C 2.186 177.509 175.328 -0.008 0.000 1.097 488 H CA 1.820 57.865 56.048 -0.005 0.000 1.311 488 H CB -0.167 29.592 29.762 -0.005 0.000 1.377 488 H HN 0.301 nan 8.280 nan 0.000 0.504 489 L N 0.089 121.257 121.223 -0.092 0.000 2.131 489 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 489 L C 2.975 179.770 176.870 -0.125 0.000 1.092 489 L CA 1.185 55.940 54.840 -0.142 0.000 0.759 489 L CB -0.272 41.776 42.059 -0.019 0.000 0.903 489 L HN 0.315 nan 8.230 nan 0.000 0.435 490 M N -1.136 118.417 119.600 -0.077 0.000 2.236 490 M HA -0.070 4.409 4.480 -0.001 0.000 0.266 490 M C 2.536 178.790 176.300 -0.076 0.000 1.070 490 M CA 1.422 56.685 55.300 -0.063 0.000 1.137 490 M CB -0.406 32.172 32.600 -0.036 0.000 1.378 490 M HN 0.266 nan 8.290 nan 0.000 0.426 491 A N 0.788 123.558 122.820 -0.083 0.000 1.877 491 A HA -0.205 4.115 4.320 -0.001 0.000 0.216 491 A C 2.167 179.686 177.584 -0.108 0.000 1.186 491 A CA 1.936 53.927 52.037 -0.077 0.000 0.620 491 A CB -0.690 18.279 19.000 -0.052 0.000 0.822 491 A HN 0.433 nan 8.150 nan 0.000 0.443 492 K N -0.300 119.986 120.400 -0.191 0.000 2.103 492 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 492 K C 1.733 178.265 176.600 -0.113 0.000 1.048 492 K CA 1.212 57.383 56.287 -0.192 0.000 0.930 492 K CB -0.276 32.023 32.500 -0.335 0.000 0.716 492 K HN 0.396 nan 8.250 nan 0.000 0.444 493 A N -0.052 122.711 122.820 -0.097 0.000 2.235 493 A HA 0.174 4.493 4.320 -0.001 0.000 0.208 493 A C 1.180 178.735 177.584 -0.049 0.000 1.172 493 A CA 0.856 52.856 52.037 -0.062 0.000 0.786 493 A CB -0.372 18.597 19.000 -0.052 0.000 0.804 493 A HN 0.559 nan 8.150 nan 0.000 0.479 494 G N -1.810 106.958 108.800 -0.053 0.000 2.141 494 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.242 494 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.242 494 G C -0.097 174.779 174.900 -0.041 0.000 0.982 494 G CA 0.128 45.203 45.100 -0.041 0.000 0.662 494 G HN 0.339 nan 8.290 nan 0.000 0.527 495 L N 1.994 123.189 121.223 -0.047 0.000 2.439 495 L HA 0.535 4.874 4.340 -0.001 0.000 0.269 495 L C 1.705 178.545 176.870 -0.050 0.000 1.179 495 L CA 0.764 55.574 54.840 -0.050 0.000 0.828 495 L CB 0.773 42.799 42.059 -0.055 0.000 1.106 495 L HN 0.447 nan 8.230 nan 0.000 0.467 496 T N -0.346 114.174 114.554 -0.057 0.000 2.813 496 T HA 0.156 4.506 4.350 -0.001 0.000 0.297 496 T C 1.351 176.005 174.700 -0.076 0.000 1.036 496 T CA -0.636 61.430 62.100 -0.056 0.000 1.044 496 T CB 0.484 69.317 68.868 -0.057 0.000 0.993 496 T HN 0.339 nan 8.240 nan 0.000 0.535 497 L N 0.910 122.101 121.223 -0.054 0.000 2.013 497 L HA -0.119 4.220 4.340 -0.001 0.000 0.212 497 L C 3.100 179.860 176.870 -0.182 0.000 1.073 497 L CA 1.993 56.808 54.840 -0.042 0.000 0.753 497 L CB -1.245 40.828 42.059 0.024 0.000 0.890 497 L HN 0.925 nan 8.230 nan 0.000 0.432 498 Q N -1.058 118.591 119.800 -0.251 0.000 2.096 498 Q HA -0.273 4.067 4.340 -0.001 0.000 0.204 498 Q C 2.177 177.773 176.000 -0.674 0.000 0.982 498 Q CA 1.916 57.348 55.803 -0.617 0.000 0.850 498 Q CB -0.020 28.577 28.738 -0.235 0.000 0.901 498 Q HN 0.609 nan 8.270 nan 0.000 0.422 499 Q N -0.311 119.305 119.800 -0.308 0.000 2.119 499 Q HA -0.192 4.148 4.340 -0.001 0.000 0.201 499 Q C 2.115 178.017 176.000 -0.163 0.000 0.972 499 Q CA 1.410 57.096 55.803 -0.196 0.000 0.847 499 Q CB 0.038 28.709 28.738 -0.111 0.000 0.903 499 Q HN 0.470 nan 8.270 nan 0.000 0.433 500 Q N -0.100 119.610 119.800 -0.149 0.000 2.020 500 Q HA -0.212 4.127 4.340 -0.001 0.000 0.202 500 Q C 2.173 178.160 176.000 -0.022 0.000 0.982 500 Q CA 1.747 57.510 55.803 -0.067 0.000 0.838 500 Q CB -0.335 28.385 28.738 -0.031 0.000 0.899 500 Q HN 0.713 nan 8.270 nan 0.000 0.423 501 H N -0.324 118.744 119.070 -0.003 0.000 2.389 501 H HA -0.031 4.524 4.556 -0.002 0.000 0.299 501 H C 1.692 177.019 175.328 -0.001 0.000 1.081 501 H CA 0.934 56.981 56.048 -0.002 0.000 1.345 501 H CB -0.017 29.744 29.762 -0.001 0.000 1.393 501 H HN 0.295 nan 8.280 nan 0.000 0.520 502 Q N 0.773 120.600 119.800 0.045 0.000 2.050 502 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 502 Q C 2.638 178.658 176.000 0.034 0.000 0.980 502 Q CA 1.358 57.200 55.803 0.066 0.000 0.840 502 Q CB -0.030 28.695 28.738 -0.021 0.000 0.898 502 Q HN 0.437 nan 8.270 nan 0.000 0.424 503 R N 0.515 121.015 120.500 -0.001 0.000 2.075 503 R HA -0.166 4.173 4.340 -0.001 0.000 0.232 503 R C 2.283 178.592 176.300 0.015 0.000 1.126 503 R CA 0.978 57.078 56.100 0.001 0.000 0.963 503 R CB -0.278 30.011 30.300 -0.018 0.000 0.858 503 R HN 0.210 nan 8.270 nan 0.000 0.435 504 L N 0.830 122.068 121.223 0.025 0.000 2.013 504 L HA -0.153 4.186 4.340 -0.001 0.000 0.212 504 L C 2.259 179.151 176.870 0.036 0.000 1.073 504 L CA 2.320 57.179 54.840 0.031 0.000 0.753 504 L CB -0.702 41.384 42.059 0.045 0.000 0.890 504 L HN 0.271 nan 8.230 nan 0.000 0.432 505 A N -1.320 121.530 122.820 0.050 0.000 1.902 505 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 505 A C 2.182 179.790 177.584 0.040 0.000 1.181 505 A CA 1.727 53.790 52.037 0.044 0.000 0.623 505 A CB -0.584 18.448 19.000 0.054 0.000 0.818 505 A HN 0.659 nan 8.150 nan 0.000 0.443 506 Q N -0.363 119.460 119.800 0.039 0.000 2.061 506 Q HA -0.138 4.202 4.340 -0.001 0.000 0.204 506 Q C 2.053 178.087 176.000 0.056 0.000 0.984 506 Q CA 1.698 57.526 55.803 0.042 0.000 0.846 506 Q CB -0.366 28.393 28.738 0.035 0.000 0.902 506 Q HN 0.689 nan 8.270 nan 0.000 0.421 507 L N -0.326 120.923 121.223 0.043 0.000 2.093 507 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 507 L C 2.004 178.915 176.870 0.067 0.000 1.085 507 L CA 0.421 55.289 54.840 0.048 0.000 0.755 507 L CB -0.237 41.823 42.059 0.002 0.000 0.904 507 L HN 0.243 nan 8.230 nan 0.000 0.435 508 L N -0.658 120.594 121.223 0.049 0.000 2.240 508 L HA -0.088 4.252 4.340 -0.001 0.000 0.211 508 L C 2.199 179.101 176.870 0.053 0.000 1.106 508 L CA 1.472 56.339 54.840 0.046 0.000 0.793 508 L CB -0.529 41.548 42.059 0.030 0.000 0.927 508 L HN 0.170 nan 8.230 nan 0.000 0.446 509 L N -1.503 119.753 121.223 0.055 0.000 2.291 509 L HA -0.126 4.214 4.340 -0.001 0.000 0.214 509 L C 2.220 179.139 176.870 0.081 0.000 1.120 509 L CA 0.631 55.502 54.840 0.052 0.000 0.799 509 L CB -0.178 41.902 42.059 0.036 0.000 0.925 509 L HN 0.212 nan 8.230 nan 0.000 0.446 510 I N -0.412 120.227 120.570 0.116 0.000 2.353 510 I HA -0.265 3.905 4.170 -0.001 0.000 0.248 510 I C 2.243 178.465 176.117 0.175 0.000 1.119 510 I CA 0.935 62.339 61.300 0.174 0.000 1.417 510 I CB -0.128 38.029 38.000 0.262 0.000 1.078 510 I HN 0.201 nan 8.210 nan 0.000 0.421 511 L N -0.002 121.301 121.223 0.134 0.000 2.129 511 L HA -0.259 4.081 4.340 -0.001 0.000 0.212 511 L C 2.678 179.591 176.870 0.071 0.000 1.087 511 L CA 1.456 56.352 54.840 0.093 0.000 0.757 511 L CB -0.830 41.267 42.059 0.065 0.000 0.896 511 L HN 0.306 nan 8.230 nan 0.000 0.434 512 S N -0.713 115.034 115.700 0.078 0.000 2.399 512 S HA -0.260 4.210 4.470 -0.001 0.000 0.231 512 S C 2.012 176.683 174.600 0.118 0.000 1.022 512 S CA 1.550 59.793 58.200 0.072 0.000 0.983 512 S CB -0.204 63.028 63.200 0.054 0.000 0.803 512 S HN 0.658 nan 8.310 nan 0.000 0.480 513 H N 0.603 119.694 119.070 0.035 0.000 2.415 513 H HA 0.234 4.789 4.556 -0.003 0.000 0.297 513 H C 1.837 177.200 175.328 0.058 0.000 1.048 513 H CA 1.352 57.426 56.048 0.043 0.000 1.365 513 H CB -0.260 29.506 29.762 0.007 0.000 1.421 513 H HN 0.330 nan 8.280 nan 0.000 0.533 514 I N 0.838 121.371 120.570 -0.060 0.000 2.226 514 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 514 I C 2.505 178.557 176.117 -0.109 0.000 1.100 514 I CA 1.293 62.519 61.300 -0.123 0.000 1.374 514 I CB -1.054 36.934 38.000 -0.020 0.000 1.057 514 I HN 0.277 nan 8.210 nan 0.000 0.413 515 R N 0.658 121.135 120.500 -0.038 0.000 2.073 515 R HA -0.235 4.104 4.340 -0.001 0.000 0.234 515 R C 2.507 178.784 176.300 -0.038 0.000 1.134 515 R CA 1.848 57.929 56.100 -0.032 0.000 0.952 515 R CB -0.842 29.462 30.300 0.007 0.000 0.850 515 R HN 0.400 nan 8.270 nan 0.000 0.433 516 H N -0.194 118.820 119.070 -0.093 0.000 2.319 516 H HA -0.110 4.445 4.556 -0.002 0.000 0.297 516 H C 1.831 177.074 175.328 -0.141 0.000 1.097 516 H CA 2.760 58.755 56.048 -0.089 0.000 1.285 516 H CB -0.110 29.626 29.762 -0.043 0.000 1.368 516 H HN 0.222 nan 8.280 nan 0.000 0.495 517 M N -1.004 118.452 119.600 -0.241 0.000 2.117 517 M HA -0.178 4.301 4.480 -0.001 0.000 0.262 517 M C 2.676 178.825 176.300 -0.252 0.000 1.065 517 M CA 1.666 56.801 55.300 -0.274 0.000 1.114 517 M CB -0.254 32.166 32.600 -0.300 0.000 1.361 517 M HN 0.353 nan 8.290 nan 0.000 0.408 518 S N 0.866 116.422 115.700 -0.240 0.000 2.356 518 S HA -0.166 4.304 4.470 -0.001 0.000 0.223 518 S C 1.672 176.108 174.600 -0.273 0.000 1.032 518 S CA 1.615 59.650 58.200 -0.275 0.000 1.005 518 S CB -0.365 62.669 63.200 -0.277 0.000 0.867 518 S HN 0.438 nan 8.310 nan 0.000 0.449 519 N N 1.364 119.927 118.700 -0.228 0.000 2.061 519 N HA -0.099 4.641 4.740 -0.001 0.000 0.193 519 N C 1.716 177.108 175.510 -0.197 0.000 1.030 519 N CA 1.409 54.343 53.050 -0.192 0.000 0.856 519 N CB -0.484 37.907 38.487 -0.160 0.000 1.023 519 N HN 0.388 nan 8.380 nan 0.000 0.424 520 K N 0.344 120.591 120.400 -0.255 0.000 2.057 520 K HA 0.034 4.354 4.320 -0.001 0.000 0.206 520 K C 2.040 178.583 176.600 -0.095 0.000 1.050 520 K CA 1.085 57.261 56.287 -0.184 0.000 0.935 520 K CB -0.843 31.517 32.500 -0.233 0.000 0.715 520 K HN 0.243 nan 8.250 nan 0.000 0.439 521 G N 0.305 109.028 108.800 -0.129 0.000 2.418 521 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.217 521 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.217 521 G C 1.514 176.396 174.900 -0.031 0.000 1.158 521 G CA 1.065 46.118 45.100 -0.078 0.000 0.771 521 G HN 0.179 nan 8.290 nan 0.000 0.545 522 M N 0.258 119.783 119.600 -0.124 0.000 2.108 522 M HA 0.018 4.498 4.480 -0.001 0.000 0.261 522 M C 2.213 178.533 176.300 0.034 0.000 1.066 522 M CA 1.444 56.688 55.300 -0.093 0.000 1.107 522 M CB -0.268 32.188 32.600 -0.240 0.000 1.356 522 M HN 0.225 nan 8.290 nan 0.000 0.406 523 E N -1.127 119.085 120.200 0.020 0.000 2.106 523 E HA -0.200 4.149 4.350 -0.001 0.000 0.192 523 E C 2.103 178.785 176.600 0.136 0.000 0.984 523 E CA 1.316 57.758 56.400 0.069 0.000 0.806 523 E CB -0.389 29.324 29.700 0.022 0.000 0.750 523 E HN 0.622 nan 8.360 nan 0.000 0.458 524 H N -0.242 118.845 119.070 0.028 0.000 2.299 524 H HA -0.097 4.459 4.556 -0.000 0.000 0.302 524 H C 2.084 177.439 175.328 0.045 0.000 1.078 524 H CA 1.558 57.622 56.048 0.026 0.000 1.323 524 H CB -0.286 29.476 29.762 -0.001 0.000 1.381 524 H HN 0.232 nan 8.280 nan 0.000 0.498 525 L N 0.881 122.223 121.223 0.199 0.000 2.043 525 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 525 L C 2.376 179.298 176.870 0.086 0.000 1.075 525 L CA 1.871 56.800 54.840 0.148 0.000 0.752 525 L CB -1.336 40.843 42.059 0.199 0.000 0.891 525 L HN 0.299 nan 8.230 nan 0.000 0.432 526 Y N -0.544 119.757 120.300 0.002 0.000 2.293 526 Y HA -0.174 4.375 4.550 -0.001 0.000 0.291 526 Y C 2.547 178.418 175.900 -0.049 0.000 1.137 526 Y CA 1.626 59.722 58.100 -0.007 0.000 1.202 526 Y CB -0.206 38.259 38.460 0.009 0.000 0.990 526 Y HN 0.268 nan 8.280 nan 0.000 0.537 527 S N -0.129 115.540 115.700 -0.052 0.000 2.383 527 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 527 S C 1.880 176.343 174.600 -0.228 0.000 1.026 527 S CA 1.443 59.551 58.200 -0.152 0.000 0.981 527 S CB -0.226 62.886 63.200 -0.148 0.000 0.818 527 S HN 0.426 nan 8.310 nan 0.000 0.472 528 M N 1.057 120.508 119.600 -0.249 0.000 2.319 528 M HA 0.130 4.610 4.480 -0.001 0.000 0.265 528 M C 1.314 177.515 176.300 -0.164 0.000 1.068 528 M CA 0.810 55.989 55.300 -0.202 0.000 1.118 528 M CB -0.864 31.627 32.600 -0.181 0.000 1.395 528 M HN 0.148 nan 8.290 nan 0.000 0.435 532 N N 1.115 119.757 118.700 -0.096 0.000 2.708 532 N HA -0.192 4.547 4.740 -0.001 0.000 0.251 532 N C 0.674 176.149 175.510 -0.058 0.000 1.017 532 N CA 0.919 53.926 53.050 -0.072 0.000 0.742 532 N CB -0.835 37.617 38.487 -0.058 0.000 0.943 532 N HN 0.168 nan 8.380 nan 0.000 0.539 533 V N -1.010 118.865 119.914 -0.066 0.000 2.548 533 V HA 0.047 4.166 4.120 -0.001 0.000 0.249 533 V C 0.812 176.882 176.094 -0.041 0.000 1.055 533 V CA 1.788 64.057 62.300 -0.053 0.000 1.065 533 V CB 0.325 32.111 31.823 -0.062 0.000 0.681 533 V HN 0.208 nan 8.190 nan 0.000 0.462 534 V N 1.283 121.171 119.914 -0.043 0.000 2.925 534 V HA 0.590 4.709 4.120 -0.001 0.000 0.311 534 V C -2.629 173.447 176.094 -0.029 0.000 1.104 534 V CA -1.833 60.449 62.300 -0.030 0.000 0.954 534 V CB 2.513 34.320 31.823 -0.026 0.000 1.022 534 V HN 0.380 nan 8.190 nan 0.000 0.427 535 P HA 0.412 nan 4.420 nan 0.000 0.286 535 P C -1.246 176.046 177.300 -0.014 0.000 1.269 535 P CA -0.213 62.876 63.100 -0.018 0.000 0.787 535 P CB 0.930 32.623 31.700 -0.012 0.000 0.920 536 L N 2.060 123.273 121.223 -0.016 0.000 2.322 536 L HA 0.383 4.722 4.340 -0.001 0.000 0.279 536 L C 1.335 178.195 176.870 -0.017 0.000 1.036 536 L CA -0.826 54.007 54.840 -0.012 0.000 0.807 536 L CB 1.319 43.373 42.059 -0.009 0.000 1.226 536 L HN 0.429 nan 8.230 nan 0.000 0.433 537 S N -0.119 115.570 115.700 -0.019 0.000 2.580 537 S HA -0.014 4.456 4.470 -0.001 0.000 0.261 537 S C 0.627 175.206 174.600 -0.034 0.000 1.366 537 S CA -0.416 57.770 58.200 -0.024 0.000 0.996 537 S CB 0.681 63.866 63.200 -0.025 0.000 0.902 537 S HN 0.643 nan 8.310 nan 0.000 0.566 538 D N 0.170 120.551 120.400 -0.031 0.000 2.144 538 D HA -0.069 4.571 4.640 -0.001 0.000 0.199 538 D C 1.793 178.061 176.300 -0.054 0.000 0.984 538 D CA 0.877 54.857 54.000 -0.033 0.000 0.834 538 D CB -0.266 40.520 40.800 -0.023 0.000 0.955 538 D HN 0.495 nan 8.370 nan 0.000 0.465 539 L N 0.388 121.569 121.223 -0.070 0.000 2.046 539 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 539 L C 2.407 179.168 176.870 -0.182 0.000 1.077 539 L CA 0.760 55.533 54.840 -0.111 0.000 0.747 539 L CB -0.145 41.851 42.059 -0.106 0.000 0.896 539 L HN 0.064 nan 8.230 nan 0.000 0.432 540 L N -1.107 120.017 121.223 -0.166 0.000 2.027 540 L HA -0.266 4.073 4.340 -0.001 0.000 0.206 540 L C 2.478 179.268 176.870 -0.134 0.000 1.074 540 L CA 0.686 55.398 54.840 -0.213 0.000 0.745 540 L CB -0.338 41.654 42.059 -0.112 0.000 0.898 540 L HN 0.223 nan 8.230 nan 0.000 0.433 541 L N 0.047 121.233 121.223 -0.063 0.000 1.978 541 L HA -0.297 4.043 4.340 -0.001 0.000 0.218 541 L C 2.544 179.408 176.870 -0.009 0.000 1.075 541 L CA 1.907 56.739 54.840 -0.014 0.000 0.767 541 L CB -1.025 41.028 42.059 -0.010 0.000 0.890 541 L HN 0.309 nan 8.230 nan 0.000 0.434 542 E N -1.784 118.391 120.200 -0.042 0.000 2.110 542 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 542 E C 2.138 178.710 176.600 -0.047 0.000 0.988 542 E CA 1.126 57.507 56.400 -0.032 0.000 0.804 542 E CB -0.205 29.469 29.700 -0.043 0.000 0.745 542 E HN 0.263 nan 8.360 nan 0.000 0.458 543 M N 0.557 120.061 119.600 -0.160 0.000 2.159 543 M HA -0.105 4.374 4.480 -0.001 0.000 0.263 543 M C 2.065 178.410 176.300 0.075 0.000 1.063 543 M CA 1.031 56.155 55.300 -0.293 0.000 1.110 543 M CB -0.221 31.809 32.600 -0.951 0.000 1.374 543 M HN 0.138 nan 8.290 nan 0.000 0.411 544 L N -0.564 120.730 121.223 0.118 0.000 2.179 544 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 544 L C 1.406 178.430 176.870 0.256 0.000 1.096 544 L CA 1.855 56.875 54.840 0.299 0.000 0.779 544 L CB -0.878 41.333 42.059 0.253 0.000 0.922 544 L HN 0.178 nan 8.230 nan 0.000 0.443 545 D N 0.005 120.503 120.400 0.162 0.000 2.218 545 D HA -0.087 4.553 4.640 -0.001 0.000 0.204 545 D C 2.207 178.562 176.300 0.093 0.000 0.976 545 D CA 1.186 55.260 54.000 0.122 0.000 0.853 545 D CB -0.038 40.808 40.800 0.077 0.000 0.939 545 D HN 0.503 nan 8.370 nan 0.000 0.481 546 A N -0.366 122.517 122.820 0.106 0.000 2.067 546 A HA -0.162 4.157 4.320 -0.001 0.000 0.219 546 A C 1.486 179.033 177.584 -0.062 0.000 1.158 546 A CA 1.005 53.045 52.037 0.006 0.000 0.661 546 A CB -0.519 18.477 19.000 -0.007 0.000 0.801 546 A HN 0.390 nan 8.150 nan 0.000 0.452 547 H N -0.778 118.318 119.070 0.043 0.000 2.526 547 H HA 0.122 4.677 4.556 -0.002 0.000 0.274 547 H C 0.637 175.937 175.328 -0.046 0.000 0.999 547 H CA 0.799 56.853 56.048 0.009 0.000 1.157 547 H CB 0.157 29.943 29.762 0.040 0.000 1.407 547 H HN 0.748 nan 8.280 nan 0.000 0.568 548 R N 0.000 120.512 120.500 0.021 0.000 2.786 548 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 548 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 548 R CB 0.000 30.229 30.300 -0.118 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535