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 2fai_1_B 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 LNSGVYTFLS STLKSLEEKD 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 0.000 175.474 175.510 -0.061 0.000 1.280 304 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 304 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 305 S N 1.344 117.030 115.700 -0.022 0.000 2.736 305 S HA 0.328 4.806 4.470 0.014 0.000 0.285 305 S C 0.865 175.483 174.600 0.030 0.000 1.163 305 S CA -0.544 57.659 58.200 0.005 0.000 1.025 305 S CB 0.737 63.984 63.200 0.079 0.000 1.030 305 S HN 0.216 nan 8.310 nan 0.000 0.486 306 L N 3.648 124.880 121.223 0.015 0.000 2.187 306 L HA -0.088 4.260 4.340 0.014 0.000 0.213 306 L C 2.703 179.583 176.870 0.016 0.000 1.100 306 L CA 2.277 57.123 54.840 0.010 0.000 0.765 306 L CB -1.865 40.195 42.059 0.002 0.000 0.904 306 L HN 0.865 nan 8.230 nan 0.000 0.437 307 A N -0.168 122.672 122.820 0.035 0.000 1.917 307 A HA -0.216 4.112 4.320 0.014 0.000 0.219 307 A C 2.281 179.869 177.584 0.006 0.000 1.182 307 A CA 1.547 53.597 52.037 0.021 0.000 0.633 307 A CB -0.616 18.405 19.000 0.035 0.000 0.819 307 A HN 0.444 nan 8.150 nan 0.000 0.448 308 L N -0.476 120.758 121.223 0.019 0.000 2.376 308 L HA -0.074 4.274 4.340 0.014 0.000 0.219 308 L C 2.306 179.175 176.870 -0.003 0.000 1.133 308 L CA 1.121 55.965 54.840 0.007 0.000 0.816 308 L CB -0.287 41.785 42.059 0.022 0.000 0.933 308 L HN 0.315 nan 8.230 nan 0.000 0.449 309 S N -0.416 115.283 115.700 -0.002 0.000 2.501 309 S HA 0.150 4.629 4.470 0.014 0.000 0.220 309 S C 0.945 175.535 174.600 -0.017 0.000 0.997 309 S CA -0.056 58.139 58.200 -0.008 0.000 0.919 309 S CB 0.006 63.203 63.200 -0.006 0.000 0.778 309 S HN 0.182 nan 8.310 nan 0.000 0.523 310 L N 3.114 124.325 121.223 -0.020 0.000 2.485 310 L HA 0.095 4.443 4.340 0.014 0.000 0.275 310 L C 1.218 178.062 176.870 -0.044 0.000 1.207 310 L CA -0.302 54.520 54.840 -0.029 0.000 0.855 310 L CB 0.128 42.170 42.059 -0.029 0.000 1.114 310 L HN 0.249 nan 8.230 nan 0.000 0.485 311 T N -0.390 114.130 114.554 -0.056 0.000 2.788 311 T HA 0.331 4.690 4.350 0.014 0.000 0.280 311 T C 1.214 175.839 174.700 -0.125 0.000 0.984 311 T CA -0.198 61.847 62.100 -0.090 0.000 0.972 311 T CB 1.383 70.196 68.868 -0.092 0.000 1.039 311 T HN 0.635 nan 8.240 nan 0.000 0.530 312 A N 0.805 123.491 122.820 -0.223 0.000 1.883 312 A HA -0.122 4.206 4.320 0.014 0.000 0.217 312 A C 2.057 179.532 177.584 -0.182 0.000 1.186 312 A CA 1.924 53.796 52.037 -0.275 0.000 0.624 312 A CB -1.199 17.414 19.000 -0.644 0.000 0.822 312 A HN 0.906 nan 8.150 nan 0.000 0.444 313 D N -0.605 119.683 120.400 -0.187 0.000 2.123 313 D HA -0.159 4.489 4.640 0.014 0.000 0.196 313 D C 2.184 178.467 176.300 -0.029 0.000 0.992 313 D CA 1.563 55.534 54.000 -0.048 0.000 0.833 313 D CB -0.426 40.364 40.800 -0.016 0.000 0.954 313 D HN 0.641 nan 8.370 nan 0.000 0.455 314 Q N -0.605 119.168 119.800 -0.044 0.000 2.124 314 Q HA -0.133 4.216 4.340 0.014 0.000 0.202 314 Q C 2.064 178.049 176.000 -0.026 0.000 0.977 314 Q CA 1.020 56.806 55.803 -0.028 0.000 0.850 314 Q CB -0.081 28.638 28.738 -0.031 0.000 0.901 314 Q HN 0.178 nan 8.270 nan 0.000 0.429 315 M N -0.120 119.457 119.600 -0.038 0.000 2.086 315 M HA -0.139 4.349 4.480 0.014 0.000 0.261 315 M C 1.906 178.193 176.300 -0.021 0.000 1.067 315 M CA 1.448 56.728 55.300 -0.033 0.000 1.116 315 M CB -0.275 32.301 32.600 -0.041 0.000 1.348 315 M HN 0.005 nan 8.290 nan 0.000 0.407 316 V N -0.290 119.617 119.914 -0.011 0.000 2.287 316 V HA -0.284 3.844 4.120 0.014 0.000 0.248 316 V C 2.601 178.700 176.094 0.008 0.000 1.053 316 V CA 2.174 64.476 62.300 0.004 0.000 1.027 316 V CB -1.392 30.448 31.823 0.030 0.000 0.646 316 V HN 0.760 nan 8.190 nan 0.000 0.447 317 S N 0.389 116.095 115.700 0.010 0.000 2.368 317 S HA -0.193 4.286 4.470 0.014 0.000 0.225 317 S C 2.096 176.705 174.600 0.014 0.000 1.030 317 S CA 1.747 59.956 58.200 0.015 0.000 0.999 317 S CB -0.398 62.810 63.200 0.013 0.000 0.844 317 S HN 0.603 nan 8.310 nan 0.000 0.459 318 A N 1.242 124.064 122.820 0.002 0.000 1.972 318 A HA 0.128 4.457 4.320 0.014 0.000 0.219 318 A C 2.304 179.890 177.584 0.003 0.000 1.169 318 A CA 1.401 53.437 52.037 -0.003 0.000 0.635 318 A CB -0.681 18.308 19.000 -0.019 0.000 0.810 318 A HN 0.602 nan 8.150 nan 0.000 0.446 319 L N -0.988 120.238 121.223 0.006 0.000 2.095 319 L HA -0.064 4.284 4.340 0.014 0.000 0.204 319 L C 2.498 179.411 176.870 0.072 0.000 1.080 319 L CA 0.651 55.509 54.840 0.030 0.000 0.759 319 L CB -0.458 41.605 42.059 0.006 0.000 0.914 319 L HN 0.348 nan 8.230 nan 0.000 0.439 320 L N -0.479 120.772 121.223 0.047 0.000 2.046 320 L HA -0.248 4.101 4.340 0.014 0.000 0.208 320 L C 2.223 179.141 176.870 0.080 0.000 1.077 320 L CA 1.198 56.075 54.840 0.061 0.000 0.747 320 L CB -0.583 41.505 42.059 0.048 0.000 0.896 320 L HN 0.298 nan 8.230 nan 0.000 0.432 321 D N 0.018 120.457 120.400 0.065 0.000 2.218 321 D HA -0.145 4.503 4.640 0.014 0.000 0.204 321 D C 2.052 178.408 176.300 0.093 0.000 0.976 321 D CA 1.369 55.409 54.000 0.067 0.000 0.853 321 D CB 0.263 41.090 40.800 0.045 0.000 0.939 321 D HN 0.346 nan 8.370 nan 0.000 0.481 322 A N 0.674 123.565 122.820 0.118 0.000 2.119 322 A HA -0.068 4.260 4.320 0.014 0.000 0.216 322 A C 0.967 178.760 177.584 0.348 0.000 1.152 322 A CA 0.282 52.431 52.037 0.186 0.000 0.708 322 A CB 0.048 19.109 19.000 0.102 0.000 0.805 322 A HN -0.012 nan 8.150 nan 0.000 0.460 323 E N 1.490 121.841 120.200 0.252 0.000 2.529 323 E HA 0.092 4.451 4.350 0.014 0.000 0.259 323 E C -2.201 174.486 176.600 0.145 0.000 0.966 323 E CA -0.997 55.508 56.400 0.174 0.000 0.937 323 E CB 0.166 29.939 29.700 0.120 0.000 0.923 323 E HN 0.329 nan 8.360 nan 0.000 0.468 324 P HA 0.219 nan 4.420 nan 0.000 0.274 324 P C -2.303 174.997 177.300 -0.001 0.000 1.237 324 P CA -1.188 61.954 63.100 0.070 0.000 0.793 324 P CB -0.312 31.410 31.700 0.036 0.000 0.977 325 P HA 0.244 nan 4.420 nan 0.000 0.272 325 P C -0.272 176.961 177.300 -0.110 0.000 1.240 325 P CA -0.067 62.979 63.100 -0.090 0.000 0.791 325 P CB 0.672 32.283 31.700 -0.149 0.000 0.978 326 I N 1.239 121.767 120.570 -0.070 0.000 2.342 326 I HA 0.213 4.392 4.170 0.014 0.000 0.291 326 I C 0.612 176.663 176.117 -0.110 0.000 1.010 326 I CA -0.578 60.662 61.300 -0.101 0.000 1.308 326 I CB 0.351 38.282 38.000 -0.116 0.000 1.400 326 I HN 0.085 nan 8.210 nan 0.000 0.488 327 L N 6.113 127.271 121.223 -0.109 0.000 2.375 327 L HA 0.451 4.799 4.340 0.014 0.000 0.268 327 L C -0.717 176.115 176.870 -0.063 0.000 1.058 327 L CA -0.812 54.017 54.840 -0.018 0.000 0.803 327 L CB 0.914 42.979 42.059 0.010 0.000 1.212 327 L HN 0.379 nan 8.230 nan 0.000 0.451 328 Y N -0.143 120.176 120.300 0.032 0.000 2.403 328 Y HA 0.277 4.836 4.550 0.014 0.000 0.323 328 Y C 0.714 176.648 175.900 0.057 0.000 1.226 328 Y CA 0.035 58.165 58.100 0.050 0.000 1.235 328 Y CB 1.903 40.402 38.460 0.064 0.000 1.248 328 Y HN 0.505 nan 8.280 nan 0.000 0.489 329 S N 0.361 116.183 115.700 0.204 0.000 2.669 329 S HA 0.209 4.687 4.470 0.014 0.000 0.270 329 S C -0.589 174.104 174.600 0.155 0.000 1.225 329 S CA -0.718 57.562 58.200 0.133 0.000 0.991 329 S CB 0.484 63.732 63.200 0.080 0.000 0.987 329 S HN 0.620 nan 8.310 nan 0.000 0.552 330 E N 2.218 122.459 120.200 0.067 0.000 2.220 330 E HA 0.193 4.551 4.350 0.014 0.000 0.272 330 E C -0.699 175.868 176.600 -0.055 0.000 1.099 330 E CA 0.004 56.391 56.400 -0.022 0.000 0.907 330 E CB -0.193 29.449 29.700 -0.097 0.000 1.022 330 E HN 0.485 nan 8.360 nan 0.000 0.428 331 Y N 1.518 121.863 120.300 0.076 0.000 2.861 331 Y HA 0.198 4.757 4.550 0.014 0.000 0.344 331 Y C 0.181 176.118 175.900 0.063 0.000 1.272 331 Y CA -0.405 57.736 58.100 0.070 0.000 1.502 331 Y CB 0.558 39.042 38.460 0.039 0.000 1.333 331 Y HN 0.366 nan 8.280 nan 0.000 0.634 332 D N 2.772 123.283 120.400 0.186 0.000 2.790 332 D HA -0.013 4.635 4.640 0.014 0.000 0.114 332 D C -2.429 173.924 176.300 0.088 0.000 0.865 332 D CA -0.672 53.384 54.000 0.094 0.000 1.599 332 D CB 0.300 41.107 40.800 0.012 0.000 3.268 332 D HN 0.518 nan 8.370 nan 0.000 0.840 333 P HA 0.088 nan 4.420 nan 0.000 0.249 333 P C 0.416 177.681 177.300 -0.058 0.000 1.229 333 P CA 0.067 63.179 63.100 0.020 0.000 0.788 333 P CB 0.147 31.864 31.700 0.028 0.000 1.072 334 T N 2.301 116.818 114.554 -0.060 0.000 2.758 334 T HA 0.063 4.422 4.350 0.014 0.000 0.281 334 T C 0.636 175.192 174.700 -0.241 0.000 0.963 334 T CA 0.422 62.459 62.100 -0.105 0.000 1.201 334 T CB 0.111 68.946 68.868 -0.056 0.000 0.906 334 T HN 0.082 nan 8.240 nan 0.000 0.528 335 R N 2.806 123.160 120.500 -0.244 0.000 2.843 335 R HA 0.458 4.807 4.340 0.014 0.000 0.232 335 R C -1.949 174.199 176.300 -0.254 0.000 1.305 335 R CA -1.861 54.018 56.100 -0.369 0.000 1.096 335 R CB -0.012 30.088 30.300 -0.333 0.000 1.455 335 R HN 0.426 nan 8.270 nan 0.000 0.520 336 P HA -0.228 nan 4.420 nan 0.000 0.258 336 P C -1.007 176.149 177.300 -0.240 0.000 1.083 336 P CA 1.114 64.093 63.100 -0.201 0.000 0.749 336 P CB -0.110 31.540 31.700 -0.083 0.000 0.657 337 F N 0.577 120.516 119.950 -0.018 0.000 2.459 337 F HA 0.180 4.716 4.527 0.015 0.000 0.346 337 F C 1.775 177.557 175.800 -0.030 0.000 1.128 337 F CA 0.028 58.012 58.000 -0.026 0.000 1.268 337 F CB 0.445 39.425 39.000 -0.033 0.000 1.161 337 F HN 0.280 nan 8.300 nan 0.000 0.583 338 S N 0.669 116.466 115.700 0.161 0.000 2.707 338 S HA 0.202 4.680 4.470 0.014 0.000 0.276 338 S C 1.027 175.664 174.600 0.063 0.000 1.179 338 S CA -0.552 57.695 58.200 0.078 0.000 0.992 338 S CB 1.400 64.626 63.200 0.044 0.000 1.030 338 S HN 0.794 nan 8.310 nan 0.000 0.554 339 E N 0.810 121.023 120.200 0.023 0.000 2.058 339 E HA -0.172 4.187 4.350 0.014 0.000 0.194 339 E C 2.086 178.681 176.600 -0.008 0.000 0.997 339 E CA 1.352 57.751 56.400 -0.001 0.000 0.801 339 E CB -0.698 28.997 29.700 -0.007 0.000 0.746 339 E HN 0.789 nan 8.360 nan 0.000 0.450 340 A N 0.366 123.185 122.820 -0.002 0.000 1.902 340 A HA -0.164 4.164 4.320 0.014 0.000 0.217 340 A C 2.395 179.976 177.584 -0.005 0.000 1.181 340 A CA 1.819 53.850 52.037 -0.009 0.000 0.623 340 A CB -0.629 18.367 19.000 -0.007 0.000 0.818 340 A HN 0.310 nan 8.150 nan 0.000 0.443 341 S N -0.848 114.867 115.700 0.024 0.000 2.348 341 S HA -0.204 4.274 4.470 0.014 0.000 0.221 341 S C 2.076 176.663 174.600 -0.022 0.000 1.033 341 S CA 1.759 59.988 58.200 0.049 0.000 1.010 341 S CB -0.424 62.871 63.200 0.158 0.000 0.891 341 S HN 0.646 nan 8.310 nan 0.000 0.442 342 M N 0.774 120.333 119.600 -0.068 0.000 2.080 342 M HA -0.141 4.348 4.480 0.014 0.000 0.260 342 M C 1.914 178.094 176.300 -0.199 0.000 1.068 342 M CA 1.517 56.662 55.300 -0.258 0.000 1.109 342 M CB -0.206 32.242 32.600 -0.254 0.000 1.342 342 M HN 0.214 nan 8.290 nan 0.000 0.405 343 M N -0.221 119.315 119.600 -0.108 0.000 2.159 343 M HA -0.076 4.412 4.480 0.014 0.000 0.263 343 M C 2.306 178.565 176.300 -0.068 0.000 1.063 343 M CA 1.744 56.999 55.300 -0.074 0.000 1.110 343 M CB -2.031 30.544 32.600 -0.042 0.000 1.374 343 M HN 0.501 nan 8.290 nan 0.000 0.411 344 G N 0.227 108.990 108.800 -0.061 0.000 2.418 344 G HA2 -0.158 3.811 3.960 0.014 0.000 0.217 344 G HA3 -0.158 3.811 3.960 0.014 0.000 0.217 344 G C 1.506 176.370 174.900 -0.059 0.000 1.158 344 G CA 0.462 45.534 45.100 -0.046 0.000 0.771 344 G HN 0.276 nan 8.290 nan 0.000 0.545 345 L N 0.514 121.679 121.223 -0.097 0.000 1.994 345 L HA 0.051 4.399 4.340 0.014 0.000 0.208 345 L C 2.970 179.764 176.870 -0.127 0.000 1.071 345 L CA 1.152 55.920 54.840 -0.119 0.000 0.745 345 L CB -0.969 40.970 42.059 -0.200 0.000 0.892 345 L HN 0.192 nan 8.230 nan 0.000 0.431 346 L N -1.217 119.895 121.223 -0.185 0.000 2.083 346 L HA -0.203 4.146 4.340 0.014 0.000 0.209 346 L C 2.456 179.307 176.870 -0.032 0.000 1.083 346 L CA 1.754 56.490 54.840 -0.174 0.000 0.752 346 L CB -1.148 40.758 42.059 -0.255 0.000 0.899 346 L HN 0.453 nan 8.230 nan 0.000 0.433 347 T N -3.588 110.956 114.554 -0.017 0.000 2.896 347 T HA -0.143 4.216 4.350 0.014 0.000 0.263 347 T C 1.802 176.517 174.700 0.024 0.000 1.050 347 T CA 0.961 63.077 62.100 0.027 0.000 1.140 347 T CB -0.458 68.422 68.868 0.020 0.000 0.877 347 T HN 0.241 nan 8.240 nan 0.000 0.457 348 N N 1.426 120.129 118.700 0.005 0.000 2.069 348 N HA -0.120 4.628 4.740 0.014 0.000 0.191 348 N C 1.938 177.469 175.510 0.036 0.000 1.031 348 N CA 1.513 54.572 53.050 0.013 0.000 0.852 348 N CB -0.482 38.005 38.487 0.000 0.000 1.018 348 N HN 0.378 nan 8.380 nan 0.000 0.423 349 L N 1.408 122.652 121.223 0.036 0.000 1.976 349 L HA -0.024 4.325 4.340 0.014 0.000 0.209 349 L C 2.473 179.399 176.870 0.093 0.000 1.071 349 L CA 2.276 57.155 54.840 0.065 0.000 0.746 349 L CB -1.275 40.822 42.059 0.063 0.000 0.890 349 L HN 0.215 nan 8.230 nan 0.000 0.432 350 A N -0.751 122.134 122.820 0.108 0.000 1.940 350 A HA -0.327 4.001 4.320 0.014 0.000 0.219 350 A C 2.060 179.713 177.584 0.115 0.000 1.176 350 A CA 2.059 54.184 52.037 0.147 0.000 0.631 350 A CB -1.203 17.916 19.000 0.199 0.000 0.814 350 A HN 0.683 nan 8.150 nan 0.000 0.446 351 D N -0.947 119.496 120.400 0.072 0.000 2.123 351 D HA -0.172 4.476 4.640 0.014 0.000 0.196 351 D C 2.145 178.480 176.300 0.059 0.000 0.992 351 D CA 1.559 55.580 54.000 0.036 0.000 0.833 351 D CB -0.090 40.720 40.800 0.017 0.000 0.954 351 D HN 0.463 nan 8.370 nan 0.000 0.455 352 R N -0.096 120.457 120.500 0.088 0.000 2.090 352 R HA 0.001 4.349 4.340 0.014 0.000 0.228 352 R C 2.378 178.805 176.300 0.211 0.000 1.110 352 R CA 1.102 57.282 56.100 0.134 0.000 0.973 352 R CB -0.129 30.256 30.300 0.141 0.000 0.869 352 R HN 0.357 nan 8.270 nan 0.000 0.440 353 E N 0.525 120.828 120.200 0.172 0.000 2.118 353 E HA -0.211 4.148 4.350 0.014 0.000 0.195 353 E C 1.769 178.478 176.600 0.182 0.000 0.992 353 E CA 0.916 57.423 56.400 0.178 0.000 0.804 353 E CB -0.035 29.741 29.700 0.127 0.000 0.741 353 E HN 0.086 nan 8.360 nan 0.000 0.458 354 L N 0.298 121.603 121.223 0.137 0.000 2.042 354 L HA -0.189 4.159 4.340 0.014 0.000 0.210 354 L C 2.318 179.240 176.870 0.086 0.000 1.076 354 L CA 1.291 56.193 54.840 0.104 0.000 0.749 354 L CB -0.694 41.378 42.059 0.022 0.000 0.893 354 L HN 0.029 nan 8.230 nan 0.000 0.432 355 V N -1.032 118.915 119.914 0.054 0.000 2.343 355 V HA -0.304 3.824 4.120 0.014 0.000 0.247 355 V C 2.470 178.538 176.094 -0.043 0.000 1.051 355 V CA 1.633 63.917 62.300 -0.027 0.000 1.036 355 V CB -0.822 30.937 31.823 -0.106 0.000 0.654 355 V HN 0.528 nan 8.190 nan 0.000 0.451 356 H N -1.121 117.997 119.070 0.080 0.000 2.462 356 H HA 0.006 4.570 4.556 0.013 0.000 0.292 356 H C 2.214 177.627 175.328 0.141 0.000 1.049 356 H CA 1.602 57.708 56.048 0.098 0.000 1.334 356 H CB 0.029 29.840 29.762 0.083 0.000 1.404 356 H HN 0.390 nan 8.280 nan 0.000 0.544 357 M N 0.532 120.277 119.600 0.242 0.000 2.117 357 M HA -0.156 4.332 4.480 0.014 0.000 0.262 357 M C 1.698 178.171 176.300 0.287 0.000 1.065 357 M CA 1.317 56.777 55.300 0.267 0.000 1.114 357 M CB 0.005 32.727 32.600 0.203 0.000 1.361 357 M HN 0.048 nan 8.290 nan 0.000 0.408 358 I N 1.669 122.338 120.570 0.166 0.000 2.163 358 I HA -0.311 3.867 4.170 0.014 0.000 0.243 358 I C 2.058 178.222 176.117 0.078 0.000 1.085 358 I CA 1.407 62.769 61.300 0.104 0.000 1.347 358 I CB -1.413 36.631 38.000 0.074 0.000 1.044 358 I HN 0.366 nan 8.210 nan 0.000 0.408 359 N N -0.711 118.049 118.700 0.099 0.000 2.120 359 N HA -0.251 4.497 4.740 0.014 0.000 0.188 359 N C 1.693 177.262 175.510 0.099 0.000 1.024 359 N CA 1.262 54.365 53.050 0.087 0.000 0.852 359 N CB -0.652 37.895 38.487 0.100 0.000 1.003 359 N HN 0.571 nan 8.380 nan 0.000 0.424 360 W N 2.121 123.415 121.300 -0.011 0.000 2.354 360 W HA -0.088 4.579 4.660 0.012 0.000 0.315 360 W C 2.328 178.768 176.519 -0.131 0.000 1.206 360 W CA 2.312 59.630 57.345 -0.044 0.000 1.290 360 W CB -0.606 28.836 29.460 -0.030 0.000 1.152 360 W HN 0.066 nan 8.180 nan 0.000 0.489 361 A N 0.799 123.348 122.820 -0.451 0.000 1.917 361 A HA -0.280 4.048 4.320 0.014 0.000 0.219 361 A C 2.002 179.089 177.584 -0.829 0.000 1.182 361 A CA 2.233 53.622 52.037 -1.080 0.000 0.633 361 A CB -0.937 17.504 19.000 -0.933 0.000 0.819 361 A HN 0.427 nan 8.150 nan 0.000 0.448 362 K N -0.972 119.244 120.400 -0.306 0.000 2.360 362 K HA -0.053 4.275 4.320 0.014 0.000 0.201 362 K C 1.702 178.254 176.600 -0.080 0.000 1.046 362 K CA 1.002 57.277 56.287 -0.019 0.000 0.945 362 K CB -0.069 32.459 32.500 0.046 0.000 0.750 362 K HN 0.428 nan 8.250 nan 0.000 0.464 363 R N 0.122 120.492 120.500 -0.217 0.000 2.334 363 R HA 0.110 4.459 4.340 0.014 0.000 0.216 363 R C -0.191 175.953 176.300 -0.260 0.000 0.905 363 R CA -0.147 55.846 56.100 -0.179 0.000 1.064 363 R CB 0.703 30.929 30.300 -0.123 0.000 1.046 363 R HN -0.120 nan 8.270 nan 0.000 0.508 364 V N 3.813 123.475 119.914 -0.420 0.000 2.455 364 V HA 0.131 4.259 4.120 0.014 0.000 0.273 364 V C -2.093 173.915 176.094 -0.144 0.000 1.045 364 V CA -1.877 60.190 62.300 -0.388 0.000 0.976 364 V CB 0.999 32.445 31.823 -0.629 0.000 0.993 364 V HN -0.027 nan 8.190 nan 0.000 0.475 365 P HA 0.188 nan 4.420 nan 0.000 0.261 365 P C 0.989 178.295 177.300 0.010 0.000 1.183 365 P CA 1.436 64.517 63.100 -0.031 0.000 0.761 365 P CB 0.514 32.192 31.700 -0.036 0.000 0.785 366 G N 2.535 111.378 108.800 0.072 0.000 2.258 366 G HA2 -0.366 3.603 3.960 0.014 0.000 0.233 366 G HA3 -0.366 3.603 3.960 0.014 0.000 0.233 366 G C 0.895 175.927 174.900 0.220 0.000 1.006 366 G CA 0.127 45.329 45.100 0.169 0.000 0.620 366 G HN 0.497 nan 8.290 nan 0.000 0.511 367 F N 2.161 122.100 119.950 -0.017 0.000 2.186 367 F HA 0.003 4.537 4.527 0.012 0.000 0.299 367 F C 2.773 178.562 175.800 -0.018 0.000 1.090 367 F CA 2.717 60.697 58.000 -0.033 0.000 1.307 367 F CB 0.019 38.943 39.000 -0.125 0.000 1.019 367 F HN 0.323 nan 8.300 nan 0.000 0.489 368 V N -2.429 117.533 119.914 0.080 0.000 2.626 368 V HA -0.241 3.887 4.120 0.014 0.000 0.252 368 V C 1.312 177.349 176.094 -0.095 0.000 1.067 368 V CA 2.119 64.412 62.300 -0.011 0.000 1.081 368 V CB -1.075 30.756 31.823 0.012 0.000 0.686 368 V HN 0.184 nan 8.190 nan 0.000 0.468 369 D N 0.541 120.884 120.400 -0.095 0.000 2.348 369 D HA 0.168 4.817 4.640 0.014 0.000 0.216 369 D C 0.743 176.892 176.300 -0.253 0.000 0.970 369 D CA 0.445 54.328 54.000 -0.195 0.000 0.889 369 D CB -0.163 40.449 40.800 -0.313 0.000 0.912 369 D HN 0.452 nan 8.370 nan 0.000 0.524 370 L N 0.728 121.812 121.223 -0.233 0.000 2.439 370 L HA 0.252 4.600 4.340 0.014 0.000 0.261 370 L C 1.123 177.857 176.870 -0.227 0.000 1.153 370 L CA -0.780 53.913 54.840 -0.245 0.000 0.808 370 L CB 0.632 42.504 42.059 -0.312 0.000 1.126 370 L HN 0.015 nan 8.230 nan 0.000 0.460 371 T N -1.325 113.118 114.554 -0.185 0.000 2.856 371 T HA 0.058 4.417 4.350 0.014 0.000 0.306 371 T C 1.022 175.625 174.700 -0.162 0.000 1.062 371 T CA -0.668 61.337 62.100 -0.157 0.000 1.083 371 T CB 0.878 69.677 68.868 -0.115 0.000 0.984 371 T HN 0.471 nan 8.240 nan 0.000 0.542 372 L N 1.367 122.475 121.223 -0.190 0.000 2.013 372 L HA -0.121 4.227 4.340 0.014 0.000 0.212 372 L C 2.469 179.292 176.870 -0.078 0.000 1.073 372 L CA 1.987 56.724 54.840 -0.172 0.000 0.753 372 L CB -1.562 40.352 42.059 -0.241 0.000 0.890 372 L HN 0.913 nan 8.230 nan 0.000 0.432 373 H N -1.252 117.827 119.070 0.014 0.000 2.387 373 H HA -0.137 4.428 4.556 0.015 0.000 0.299 373 H C 1.754 177.168 175.328 0.144 0.000 1.090 373 H CA 1.085 57.174 56.048 0.067 0.000 1.332 373 H CB 0.059 29.856 29.762 0.058 0.000 1.386 373 H HN 0.399 nan 8.280 nan 0.000 0.516 374 D N 0.349 120.882 120.400 0.221 0.000 2.117 374 D HA -0.120 4.528 4.640 0.014 0.000 0.198 374 D C 2.105 178.536 176.300 0.219 0.000 0.982 374 D CA 0.875 55.059 54.000 0.307 0.000 0.828 374 D CB -0.172 40.640 40.800 0.020 0.000 0.967 374 D HN 0.461 nan 8.370 nan 0.000 0.464 375 Q N 0.154 119.936 119.800 -0.031 0.000 2.030 375 Q HA -0.110 4.238 4.340 0.014 0.000 0.204 375 Q C 2.349 178.479 176.000 0.218 0.000 0.986 375 Q CA 1.024 56.752 55.803 -0.124 0.000 0.843 375 Q CB -0.121 28.467 28.738 -0.250 0.000 0.904 375 Q HN 0.153 nan 8.270 nan 0.000 0.420 376 V N 0.359 120.384 119.914 0.185 0.000 2.287 376 V HA -0.314 3.814 4.120 0.014 0.000 0.248 376 V C 2.158 178.361 176.094 0.181 0.000 1.053 376 V CA 2.400 64.812 62.300 0.188 0.000 1.027 376 V CB -0.705 31.224 31.823 0.176 0.000 0.646 376 V HN 0.451 nan 8.190 nan 0.000 0.447 377 H N -0.276 118.864 119.070 0.117 0.000 2.353 377 H HA -0.116 4.447 4.556 0.011 0.000 0.300 377 H C 2.076 177.408 175.328 0.007 0.000 1.090 377 H CA 1.928 57.977 56.048 0.001 0.000 1.327 377 H CB -0.167 29.517 29.762 -0.129 0.000 1.383 377 H HN 0.324 nan 8.280 nan 0.000 0.508 378 L N -0.337 120.978 121.223 0.154 0.000 2.046 378 L HA -0.168 4.180 4.340 0.014 0.000 0.208 378 L C 2.516 179.480 176.870 0.157 0.000 1.077 378 L CA 1.074 56.008 54.840 0.158 0.000 0.747 378 L CB -0.392 41.883 42.059 0.360 0.000 0.896 378 L HN 0.329 nan 8.230 nan 0.000 0.432 379 L N -0.641 120.726 121.223 0.240 0.000 2.027 379 L HA -0.129 4.219 4.340 0.014 0.000 0.206 379 L C 1.438 178.460 176.870 0.253 0.000 1.074 379 L CA 0.677 55.665 54.840 0.245 0.000 0.745 379 L CB -0.317 41.891 42.059 0.249 0.000 0.898 379 L HN 0.254 nan 8.230 nan 0.000 0.433 383 W N 0.090 121.437 121.300 0.078 0.000 2.321 383 W HA -0.187 4.480 4.660 0.012 0.000 0.306 383 W C 1.103 177.639 176.519 0.028 0.000 1.217 383 W CA 1.660 59.042 57.345 0.062 0.000 1.257 383 W CB -1.049 28.455 29.460 0.073 0.000 1.145 383 W HN 0.338 nan 8.180 nan 0.000 0.509 384 L N 1.766 122.401 121.223 -0.980 0.000 2.131 384 L HA -0.019 4.329 4.340 0.014 0.000 0.206 384 L C 2.587 179.218 176.870 -0.398 0.000 1.087 384 L CA 1.860 56.152 54.840 -0.915 0.000 0.767 384 L CB -0.967 40.284 42.059 -1.347 0.000 0.917 384 L HN -0.032 nan 8.230 nan 0.000 0.441 385 E N -0.405 119.607 120.200 -0.313 0.000 2.118 385 E HA -0.245 4.113 4.350 0.014 0.000 0.195 385 E C 2.215 178.764 176.600 -0.084 0.000 0.992 385 E CA 1.689 57.995 56.400 -0.157 0.000 0.804 385 E CB -0.178 29.462 29.700 -0.098 0.000 0.741 385 E HN 0.543 nan 8.360 nan 0.000 0.458 386 I N 0.791 121.323 120.570 -0.064 0.000 2.286 386 I HA -0.232 3.946 4.170 0.014 0.000 0.245 386 I C 2.321 178.405 176.117 -0.055 0.000 1.104 386 I CA 0.668 61.934 61.300 -0.058 0.000 1.397 386 I CB -0.088 37.893 38.000 -0.032 0.000 1.072 386 I HN 0.082 nan 8.210 nan 0.000 0.417 387 L N -0.252 120.962 121.223 -0.014 0.000 2.042 387 L HA -0.266 4.082 4.340 0.014 0.000 0.210 387 L C 2.637 179.495 176.870 -0.019 0.000 1.076 387 L CA 1.651 56.498 54.840 0.013 0.000 0.749 387 L CB -0.419 41.686 42.059 0.078 0.000 0.893 387 L HN 0.301 nan 8.230 nan 0.000 0.432 388 M N -0.865 118.703 119.600 -0.054 0.000 2.099 388 M HA -0.243 4.245 4.480 0.014 0.000 0.262 388 M C 2.358 178.657 176.300 -0.003 0.000 1.067 388 M CA 1.747 57.007 55.300 -0.066 0.000 1.124 388 M CB -0.236 32.303 32.600 -0.103 0.000 1.353 388 M HN 0.211 nan 8.290 nan 0.000 0.410 389 I N 0.048 120.659 120.570 0.069 0.000 2.286 389 I HA -0.201 3.977 4.170 0.014 0.000 0.248 389 I C 2.225 178.541 176.117 0.331 0.000 1.115 389 I CA 1.478 62.921 61.300 0.237 0.000 1.392 389 I CB -0.428 37.726 38.000 0.257 0.000 1.065 389 I HN 0.320 nan 8.210 nan 0.000 0.418 390 G N 1.060 109.997 108.800 0.228 0.000 2.446 390 G HA2 -0.326 3.642 3.960 0.014 0.000 0.217 390 G HA3 -0.326 3.642 3.960 0.014 0.000 0.217 390 G C 1.570 176.516 174.900 0.077 0.000 1.168 390 G CA 1.045 46.280 45.100 0.225 0.000 0.771 390 G HN 0.410 nan 8.290 nan 0.000 0.551 391 L N 0.665 121.870 121.223 -0.029 0.000 2.017 391 L HA 0.015 4.364 4.340 0.014 0.000 0.208 391 L C 2.864 179.630 176.870 -0.173 0.000 1.073 391 L CA 1.491 56.219 54.840 -0.185 0.000 0.745 391 L CB -0.600 41.260 42.059 -0.333 0.000 0.894 391 L HN 0.072 nan 8.230 nan 0.000 0.432 392 V N -0.524 119.354 119.914 -0.060 0.000 2.343 392 V HA -0.313 3.815 4.120 0.014 0.000 0.247 392 V C 2.201 178.348 176.094 0.090 0.000 1.051 392 V CA 2.168 64.468 62.300 -0.000 0.000 1.036 392 V CB -0.842 31.022 31.823 0.070 0.000 0.654 392 V HN 0.774 nan 8.190 nan 0.000 0.451 393 W N 1.278 122.509 121.300 -0.116 0.000 2.332 393 W HA -0.237 4.431 4.660 0.013 0.000 0.321 393 W C 2.601 178.936 176.519 -0.308 0.000 1.219 393 W CA 1.835 58.954 57.345 -0.377 0.000 1.277 393 W CB -0.337 28.439 29.460 -1.139 0.000 1.161 393 W HN 0.157 nan 8.180 nan 0.000 0.476 394 R N 0.206 120.449 120.500 -0.429 0.000 2.139 394 R HA -0.144 4.204 4.340 0.014 0.000 0.243 394 R C 2.153 178.265 176.300 -0.313 0.000 1.145 394 R CA 1.892 57.733 56.100 -0.432 0.000 0.976 394 R CB -0.703 29.451 30.300 -0.244 0.000 0.866 394 R HN 0.092 nan 8.270 nan 0.000 0.449 395 S N 0.420 115.975 115.700 -0.243 0.000 2.593 395 S HA 0.085 4.563 4.470 0.014 0.000 0.217 395 S C 1.623 176.159 174.600 -0.106 0.000 0.966 395 S CA 0.113 58.227 58.200 -0.143 0.000 0.914 395 S CB 0.121 63.202 63.200 -0.198 0.000 0.776 395 S HN 0.233 nan 8.310 nan 0.000 0.523 396 M N 1.498 120.971 119.600 -0.212 0.000 2.106 396 M HA -0.207 4.281 4.480 0.014 0.000 0.259 396 M C 1.749 177.929 176.300 -0.200 0.000 1.068 396 M CA 1.683 56.869 55.300 -0.191 0.000 1.100 396 M CB -0.296 32.122 32.600 -0.303 0.000 1.351 396 M HN 0.339 nan 8.290 nan 0.000 0.404 397 E N -1.308 118.712 120.200 -0.299 0.000 2.403 397 E HA 0.006 4.365 4.350 0.014 0.000 0.188 397 E C -0.348 175.925 176.600 -0.545 0.000 1.056 397 E CA 0.296 56.467 56.400 -0.382 0.000 0.892 397 E CB -0.220 29.245 29.700 -0.392 0.000 1.049 397 E HN 0.454 nan 8.360 nan 0.000 0.465 398 H N 1.265 120.252 119.070 -0.138 0.000 2.675 398 H HA 0.282 4.846 4.556 0.014 0.000 0.258 398 H C -2.511 172.765 175.328 -0.085 0.000 1.271 398 H CA -2.319 53.669 56.048 -0.100 0.000 1.462 398 H CB 0.865 30.566 29.762 -0.102 0.000 1.467 398 H HN 0.133 nan 8.280 nan 0.000 0.501 399 P HA 0.058 nan 4.420 nan 0.000 0.268 399 P C 1.192 178.498 177.300 0.010 0.000 1.205 399 P CA 0.803 63.897 63.100 -0.010 0.000 0.771 399 P CB 0.820 32.506 31.700 -0.023 0.000 0.858 400 G N 0.907 109.708 108.800 0.002 0.000 2.179 400 G HA2 -0.205 3.764 3.960 0.014 0.000 0.260 400 G HA3 -0.205 3.764 3.960 0.014 0.000 0.260 400 G C 0.066 174.980 174.900 0.023 0.000 0.977 400 G CA 0.033 45.142 45.100 0.016 0.000 0.641 400 G HN 0.548 nan 8.290 nan 0.000 0.533 401 K N -0.495 119.908 120.400 0.005 0.000 2.443 401 K HA 0.718 5.046 4.320 0.014 0.000 0.251 401 K C -0.576 175.963 176.600 -0.101 0.000 0.972 401 K CA -0.819 55.461 56.287 -0.012 0.000 0.833 401 K CB 2.230 34.730 32.500 0.001 0.000 1.317 401 K HN 0.132 nan 8.250 nan 0.000 0.441 402 L N 2.371 123.499 121.223 -0.158 0.000 2.305 402 L HA 0.341 4.689 4.340 0.014 0.000 0.284 402 L C -0.364 176.323 176.870 -0.304 0.000 1.013 402 L CA -1.001 53.629 54.840 -0.350 0.000 0.819 402 L CB 1.166 42.847 42.059 -0.631 0.000 1.227 402 L HN 0.272 nan 8.230 nan 0.000 0.417 403 L N 3.667 124.676 121.223 -0.356 0.000 2.389 403 L HA 0.257 4.605 4.340 0.014 0.000 0.265 403 L C 0.471 177.181 176.870 -0.267 0.000 1.167 403 L CA 0.463 55.127 54.840 -0.292 0.000 1.045 403 L CB -0.152 41.700 42.059 -0.344 0.000 1.351 403 L HN 0.412 nan 8.230 nan 0.000 0.419 404 F N 2.188 122.037 119.950 -0.169 0.000 2.134 404 F HA 0.098 4.632 4.527 0.012 0.000 0.299 404 F C 1.450 177.172 175.800 -0.131 0.000 1.097 404 F CA 1.151 59.070 58.000 -0.134 0.000 1.264 404 F CB -0.098 38.835 39.000 -0.111 0.000 1.001 404 F HN 0.539 nan 8.300 nan 0.000 0.479 405 A N -1.724 121.112 122.820 0.028 0.000 2.594 405 A HA 0.518 4.846 4.320 0.014 0.000 0.291 405 A C -2.059 175.420 177.584 -0.176 0.000 1.105 405 A CA -1.157 50.815 52.037 -0.108 0.000 0.694 405 A CB 0.441 19.403 19.000 -0.063 0.000 1.291 405 A HN -0.160 nan 8.150 nan 0.000 0.410 406 P HA -0.146 nan 4.420 nan 0.000 0.217 406 P C 0.645 177.900 177.300 -0.076 0.000 1.148 406 P CA 1.864 64.813 63.100 -0.252 0.000 0.828 406 P CB 0.050 31.500 31.700 -0.418 0.000 0.783 407 N N -1.173 117.533 118.700 0.011 0.000 2.251 407 N HA 0.094 4.843 4.740 0.014 0.000 0.217 407 N C -0.200 175.378 175.510 0.113 0.000 1.124 407 N CA -0.021 53.106 53.050 0.128 0.000 0.843 407 N CB -0.198 38.445 38.487 0.261 0.000 1.024 407 N HN 0.083 nan 8.380 nan 0.000 0.501 408 L N 0.824 122.085 121.223 0.063 0.000 2.470 408 L HA 0.443 4.792 4.340 0.014 0.000 0.256 408 L C -1.632 175.286 176.870 0.080 0.000 1.357 408 L CA -0.708 54.182 54.840 0.082 0.000 0.902 408 L CB 1.033 43.120 42.059 0.046 0.000 1.121 408 L HN 0.050 nan 8.230 nan 0.000 0.507 409 L N 3.715 124.971 121.223 0.055 0.000 2.262 409 L HA 0.610 4.958 4.340 0.014 0.000 0.288 409 L C -1.237 175.690 176.870 0.095 0.000 1.035 409 L CA 0.014 54.857 54.840 0.006 0.000 0.820 409 L CB 0.955 42.959 42.059 -0.092 0.000 1.204 409 L HN 0.377 nan 8.230 nan 0.000 0.424 410 L N 4.096 125.409 121.223 0.150 0.000 2.334 410 L HA 0.535 4.883 4.340 0.014 0.000 0.276 410 L C -0.527 176.474 176.870 0.219 0.000 1.014 410 L CA -1.015 53.967 54.840 0.237 0.000 0.815 410 L CB 1.877 44.165 42.059 0.382 0.000 1.268 410 L HN 0.613 nan 8.230 nan 0.000 0.428 411 D N 0.313 120.846 120.400 0.222 0.000 2.432 411 D HA 0.206 4.855 4.640 0.014 0.000 0.258 411 D C 0.938 177.417 176.300 0.298 0.000 1.146 411 D CA -0.862 53.255 54.000 0.196 0.000 1.015 411 D CB 0.719 41.594 40.800 0.125 0.000 1.107 411 D HN 0.524 nan 8.370 nan 0.000 0.529 412 R N 0.191 120.836 120.500 0.241 0.000 2.115 412 R HA -0.142 4.206 4.340 0.014 0.000 0.230 412 R C 0.984 177.335 176.300 0.086 0.000 1.111 412 R CA 0.962 57.215 56.100 0.255 0.000 0.976 412 R CB -0.599 29.804 30.300 0.172 0.000 0.870 412 R HN 0.267 nan 8.270 nan 0.000 0.445 413 N N 1.073 119.814 118.700 0.069 0.000 2.149 413 N HA -0.169 4.580 4.740 0.014 0.000 0.188 413 N C 1.546 177.051 175.510 -0.007 0.000 1.019 413 N CA 1.623 54.686 53.050 0.022 0.000 0.857 413 N CB -0.103 38.405 38.487 0.035 0.000 0.997 413 N HN 0.469 nan 8.380 nan 0.000 0.426 414 Q N -1.028 118.793 119.800 0.034 0.000 2.297 414 Q HA 0.057 4.405 4.340 0.014 0.000 0.204 414 Q C 1.967 177.842 176.000 -0.208 0.000 0.962 414 Q CA 0.934 56.749 55.803 0.020 0.000 0.879 414 Q CB -0.083 28.750 28.738 0.158 0.000 0.947 414 Q HN 0.420 nan 8.270 nan 0.000 0.462 415 G N 1.295 109.800 108.800 -0.492 0.000 2.432 415 G HA2 -0.178 3.791 3.960 0.014 0.000 0.219 415 G HA3 -0.178 3.791 3.960 0.014 0.000 0.219 415 G C 0.546 175.142 174.900 -0.507 0.000 1.135 415 G CA 0.197 44.649 45.100 -1.080 0.000 0.767 415 G HN 0.172 nan 8.290 nan 0.000 0.550 419 E N 3.121 123.342 120.200 0.036 0.000 2.606 419 E HA 0.394 4.753 4.350 0.014 0.000 0.248 419 E C 1.138 177.809 176.600 0.118 0.000 1.005 419 E CA 0.695 57.124 56.400 0.048 0.000 0.946 419 E CB 0.205 29.924 29.700 0.032 0.000 0.928 419 E HN 1.777 nan 8.360 nan 0.000 0.494 420 G N 3.474 112.283 108.800 0.014 0.000 2.179 420 G HA2 -0.387 3.581 3.960 0.014 0.000 0.260 420 G HA3 -0.387 3.581 3.960 0.014 0.000 0.260 420 G C 0.538 175.275 174.900 -0.271 0.000 0.977 420 G CA 0.440 45.522 45.100 -0.031 0.000 0.641 420 G HN 0.628 nan 8.290 nan 0.000 0.533 421 M N -0.143 119.260 119.600 -0.328 0.000 2.334 421 M HA 0.283 4.771 4.480 0.014 0.000 0.266 421 M C 2.404 178.539 176.300 -0.275 0.000 1.082 421 M CA 1.634 56.651 55.300 -0.472 0.000 1.141 421 M CB 0.024 32.386 32.600 -0.396 0.000 1.380 421 M HN 0.259 nan 8.290 nan 0.000 0.440 422 V N 0.963 120.729 119.914 -0.246 0.000 2.469 422 V HA -0.298 3.830 4.120 0.014 0.000 0.251 422 V C 2.090 178.185 176.094 0.001 0.000 1.064 422 V CA 2.542 64.754 62.300 -0.146 0.000 1.066 422 V CB -0.556 31.197 31.823 -0.117 0.000 0.667 422 V HN 0.666 nan 8.190 nan 0.000 0.461 423 E N -0.322 119.858 120.200 -0.032 0.000 2.085 423 E HA -0.239 4.120 4.350 0.014 0.000 0.194 423 E C 2.119 178.736 176.600 0.028 0.000 0.994 423 E CA 2.138 58.539 56.400 0.001 0.000 0.801 423 E CB -0.242 29.444 29.700 -0.024 0.000 0.743 423 E HN 0.722 nan 8.360 nan 0.000 0.453 424 I N -0.139 120.441 120.570 0.017 0.000 2.286 424 I HA -0.186 3.993 4.170 0.014 0.000 0.245 424 I C 2.164 178.371 176.117 0.149 0.000 1.104 424 I CA 0.675 61.999 61.300 0.040 0.000 1.397 424 I CB -0.319 37.679 38.000 -0.003 0.000 1.072 424 I HN 0.120 nan 8.210 nan 0.000 0.417 425 F N 1.502 121.428 119.950 -0.040 0.000 2.095 425 F HA -0.303 4.231 4.527 0.012 0.000 0.298 425 F C 2.261 178.055 175.800 -0.010 0.000 1.104 425 F CA 1.341 59.339 58.000 -0.003 0.000 1.232 425 F CB -0.199 38.808 39.000 0.013 0.000 0.987 425 F HN 0.118 nan 8.300 nan 0.000 0.475 426 D N -0.250 120.258 120.400 0.180 0.000 2.178 426 D HA -0.162 4.487 4.640 0.014 0.000 0.201 426 D C 2.202 178.545 176.300 0.072 0.000 0.980 426 D CA 1.183 55.243 54.000 0.101 0.000 0.842 426 D CB -0.222 40.625 40.800 0.080 0.000 0.948 426 D HN 0.284 nan 8.370 nan 0.000 0.472 427 M N -0.463 119.184 119.600 0.078 0.000 2.200 427 M HA -0.024 4.464 4.480 0.014 0.000 0.265 427 M C 2.082 178.429 176.300 0.079 0.000 1.066 427 M CA 0.724 56.098 55.300 0.124 0.000 1.127 427 M CB 0.005 32.647 32.600 0.071 0.000 1.379 427 M HN -0.002 nan 8.290 nan 0.000 0.420 428 L N 0.039 121.248 121.223 -0.022 0.000 2.027 428 L HA -0.197 4.151 4.340 0.014 0.000 0.206 428 L C 2.335 179.138 176.870 -0.113 0.000 1.074 428 L CA 1.109 55.886 54.840 -0.105 0.000 0.745 428 L CB -0.612 41.323 42.059 -0.207 0.000 0.898 428 L HN 0.300 nan 8.230 nan 0.000 0.433 429 L N -0.400 120.769 121.223 -0.091 0.000 2.042 429 L HA -0.230 4.119 4.340 0.014 0.000 0.210 429 L C 2.875 179.708 176.870 -0.062 0.000 1.076 429 L CA 1.249 56.045 54.840 -0.074 0.000 0.749 429 L CB -0.762 41.279 42.059 -0.031 0.000 0.893 429 L HN 0.267 nan 8.230 nan 0.000 0.432 430 A N -0.479 122.317 122.820 -0.040 0.000 1.933 430 A HA -0.196 4.133 4.320 0.014 0.000 0.218 430 A C 2.338 179.846 177.584 -0.127 0.000 1.175 430 A CA 2.307 54.305 52.037 -0.065 0.000 0.628 430 A CB -0.856 18.113 19.000 -0.052 0.000 0.814 430 A HN 0.414 nan 8.150 nan 0.000 0.444 431 T N -0.831 113.644 114.554 -0.131 0.000 2.867 431 T HA -0.091 4.268 4.350 0.014 0.000 0.268 431 T C 2.228 176.698 174.700 -0.384 0.000 1.057 431 T CA 1.519 63.449 62.100 -0.283 0.000 1.136 431 T CB -0.226 68.503 68.868 -0.231 0.000 0.874 431 T HN 0.481 nan 8.240 nan 0.000 0.466 432 S N 0.701 116.281 115.700 -0.200 0.000 2.357 432 S HA -0.098 4.380 4.470 0.014 0.000 0.221 432 S C 2.380 176.957 174.600 -0.038 0.000 1.031 432 S CA 1.490 59.635 58.200 -0.092 0.000 0.982 432 S CB -0.581 62.569 63.200 -0.083 0.000 0.853 432 S HN 0.454 nan 8.310 nan 0.000 0.458 433 S N 0.967 116.631 115.700 -0.059 0.000 2.370 433 S HA -0.173 4.305 4.470 0.014 0.000 0.226 433 S C 2.044 176.633 174.600 -0.017 0.000 1.033 433 S CA 1.765 59.945 58.200 -0.033 0.000 1.011 433 S CB -0.485 62.691 63.200 -0.041 0.000 0.852 433 S HN 0.517 nan 8.310 nan 0.000 0.457 434 R N 0.606 121.066 120.500 -0.067 0.000 2.073 434 R HA 0.051 4.399 4.340 0.014 0.000 0.234 434 R C 2.005 178.372 176.300 0.111 0.000 1.134 434 R CA 2.021 58.097 56.100 -0.041 0.000 0.952 434 R CB -1.257 28.956 30.300 -0.144 0.000 0.850 434 R HN 0.613 nan 8.270 nan 0.000 0.433 435 F N 0.971 120.935 119.950 0.023 0.000 2.102 435 F HA -0.235 4.301 4.527 0.014 0.000 0.298 435 F C 2.463 178.285 175.800 0.036 0.000 1.105 435 F CA 1.251 59.283 58.000 0.054 0.000 1.239 435 F CB -0.235 38.820 39.000 0.091 0.000 0.991 435 F HN 0.177 nan 8.300 nan 0.000 0.474 436 R N -0.288 120.329 120.500 0.194 0.000 2.115 436 R HA -0.159 4.189 4.340 0.014 0.000 0.230 436 R C 1.764 178.099 176.300 0.059 0.000 1.111 436 R CA 1.235 57.383 56.100 0.080 0.000 0.976 436 R CB -0.551 29.755 30.300 0.011 0.000 0.870 436 R HN 0.156 nan 8.270 nan 0.000 0.445 437 M N 0.720 120.356 119.600 0.060 0.000 2.460 437 M HA 0.115 4.604 4.480 0.014 0.000 0.263 437 M C 1.634 177.967 176.300 0.054 0.000 1.071 437 M CA 1.270 56.594 55.300 0.040 0.000 1.096 437 M CB -0.241 32.373 32.600 0.024 0.000 1.408 437 M HN 0.238 nan 8.290 nan 0.000 0.463 438 M N -1.515 118.141 119.600 0.093 0.000 2.441 438 M HA 0.089 4.578 4.480 0.014 0.000 0.244 438 M C 0.369 176.711 176.300 0.069 0.000 1.122 438 M CA 0.038 55.391 55.300 0.088 0.000 1.041 438 M CB 0.163 32.844 32.600 0.136 0.000 1.438 438 M HN 0.178 nan 8.290 nan 0.000 0.484 439 N N 1.998 120.739 118.700 0.068 0.000 2.754 439 N HA -0.153 4.595 4.740 0.014 0.000 0.248 439 N C -0.637 174.912 175.510 0.064 0.000 1.093 439 N CA 0.234 53.316 53.050 0.052 0.000 0.699 439 N CB -1.110 37.394 38.487 0.030 0.000 1.016 439 N HN 0.275 nan 8.380 nan 0.000 0.552 440 L N 1.191 122.464 121.223 0.083 0.000 2.640 440 L HA -0.059 4.289 4.340 0.014 0.000 0.280 440 L C 0.575 177.524 176.870 0.131 0.000 1.229 440 L CA 1.089 55.956 54.840 0.045 0.000 0.919 440 L CB 0.507 42.513 42.059 -0.089 0.000 1.168 440 L HN 0.086 nan 8.230 nan 0.000 0.496 441 Q N 3.662 123.489 119.800 0.045 0.000 2.226 441 Q HA 0.299 4.647 4.340 0.014 0.000 0.256 441 Q C 1.074 177.033 176.000 -0.068 0.000 0.962 441 Q CA 0.256 56.103 55.803 0.075 0.000 0.887 441 Q CB 1.440 30.196 28.738 0.030 0.000 1.282 441 Q HN 0.874 nan 8.270 nan 0.000 0.449 442 G N 1.818 110.623 108.800 0.008 0.000 2.469 442 G HA2 -0.323 3.646 3.960 0.014 0.000 0.219 442 G HA3 -0.323 3.646 3.960 0.014 0.000 0.219 442 G C 0.985 175.781 174.900 -0.173 0.000 1.150 442 G CA 1.070 46.036 45.100 -0.223 0.000 0.763 442 G HN 0.573 nan 8.290 nan 0.000 0.561 443 E N 0.556 120.712 120.200 -0.073 0.000 2.110 443 E HA -0.042 4.317 4.350 0.014 0.000 0.193 443 E C 2.468 179.008 176.600 -0.101 0.000 0.988 443 E CA 1.251 57.614 56.400 -0.062 0.000 0.804 443 E CB -0.137 29.553 29.700 -0.016 0.000 0.745 443 E HN 0.629 nan 8.360 nan 0.000 0.458 444 E N -0.215 119.917 120.200 -0.113 0.000 2.072 444 E HA -0.164 4.195 4.350 0.014 0.000 0.191 444 E C 1.851 178.333 176.600 -0.196 0.000 0.985 444 E CA 0.805 57.131 56.400 -0.124 0.000 0.801 444 E CB -0.227 29.411 29.700 -0.104 0.000 0.750 444 E HN 0.249 nan 8.360 nan 0.000 0.452 445 F N 2.141 121.808 119.950 -0.472 0.000 2.095 445 F HA -0.224 4.311 4.527 0.013 0.000 0.298 445 F C 2.218 177.766 175.800 -0.420 0.000 1.104 445 F CA 1.585 59.216 58.000 -0.616 0.000 1.232 445 F CB -0.488 37.777 39.000 -1.225 0.000 0.987 445 F HN -0.091 nan 8.300 nan 0.000 0.475 446 V N -1.701 117.824 119.914 -0.648 0.000 2.626 446 V HA -0.223 3.906 4.120 0.014 0.000 0.252 446 V C 2.343 178.247 176.094 -0.316 0.000 1.067 446 V CA 1.638 63.595 62.300 -0.571 0.000 1.081 446 V CB -1.913 29.766 31.823 -0.240 0.000 0.686 446 V HN 0.536 nan 8.190 nan 0.000 0.468 447 C N -0.184 118.977 119.300 -0.231 0.000 2.453 447 C HA 0.031 4.499 4.460 0.014 0.000 0.277 447 C C 2.627 177.538 174.990 -0.132 0.000 1.262 447 C CA 0.908 59.848 59.018 -0.131 0.000 1.718 447 C CB -1.103 26.586 27.740 -0.086 0.000 2.031 447 C HN 0.555 nan 8.230 nan 0.000 0.480 448 L N 1.397 122.512 121.223 -0.181 0.000 2.012 448 L HA -0.142 4.207 4.340 0.014 0.000 0.210 448 L C 2.466 179.251 176.870 -0.142 0.000 1.073 448 L CA 1.815 56.578 54.840 -0.128 0.000 0.748 448 L CB -1.003 40.989 42.059 -0.112 0.000 0.891 448 L HN 0.362 nan 8.230 nan 0.000 0.431 449 K N -1.213 118.995 120.400 -0.319 0.000 2.097 449 K HA -0.133 4.196 4.320 0.014 0.000 0.206 449 K C 2.117 178.745 176.600 0.047 0.000 1.049 449 K CA 1.488 57.620 56.287 -0.260 0.000 0.933 449 K CB 0.041 32.157 32.500 -0.640 0.000 0.717 449 K HN 0.212 nan 8.250 nan 0.000 0.442 450 S N 0.775 116.530 115.700 0.092 0.000 2.406 450 S HA -0.026 4.452 4.470 0.014 0.000 0.228 450 S C 1.780 176.406 174.600 0.044 0.000 1.020 450 S CA 0.849 59.123 58.200 0.123 0.000 0.965 450 S CB -0.128 63.085 63.200 0.022 0.000 0.798 450 S HN 0.265 nan 8.310 nan 0.000 0.488 451 I N 1.301 121.878 120.570 0.011 0.000 2.226 451 I HA -0.195 3.984 4.170 0.014 0.000 0.245 451 I C 1.993 178.126 176.117 0.026 0.000 1.100 451 I CA 1.204 62.509 61.300 0.008 0.000 1.374 451 I CB -0.329 37.674 38.000 0.006 0.000 1.057 451 I HN 0.260 nan 8.210 nan 0.000 0.413 452 I N 0.086 120.679 120.570 0.038 0.000 2.163 452 I HA -0.327 3.851 4.170 0.014 0.000 0.243 452 I C 2.531 178.692 176.117 0.073 0.000 1.085 452 I CA 1.200 62.529 61.300 0.048 0.000 1.347 452 I CB -0.343 37.681 38.000 0.040 0.000 1.044 452 I HN 0.247 nan 8.210 nan 0.000 0.408 453 L N 0.778 122.073 121.223 0.119 0.000 2.013 453 L HA -0.229 4.120 4.340 0.014 0.000 0.212 453 L C 2.216 179.159 176.870 0.122 0.000 1.073 453 L CA 2.047 56.971 54.840 0.140 0.000 0.753 453 L CB -0.512 41.614 42.059 0.113 0.000 0.890 453 L HN 0.157 nan 8.230 nan 0.000 0.432 454 L N -0.873 120.397 121.223 0.079 0.000 2.209 454 L HA -0.072 4.276 4.340 0.014 0.000 0.207 454 L C 2.367 179.229 176.870 -0.012 0.000 1.094 454 L CA 1.107 55.982 54.840 0.058 0.000 0.790 454 L CB -0.611 41.449 42.059 0.000 0.000 0.932 454 L HN 0.490 nan 8.230 nan 0.000 0.447 455 N N -0.415 118.269 118.700 -0.027 0.000 2.251 455 N HA -0.112 4.636 4.740 0.014 0.000 0.181 455 N C 1.837 177.301 175.510 -0.076 0.000 1.019 455 N CA 0.952 53.951 53.050 -0.084 0.000 0.862 455 N CB 0.304 38.774 38.487 -0.028 0.000 0.992 455 N HN 0.107 nan 8.380 nan 0.000 0.429 456 S N -0.248 115.447 115.700 -0.009 0.000 2.370 456 S HA -0.080 4.399 4.470 0.014 0.000 0.226 456 S C 1.664 176.257 174.600 -0.012 0.000 1.033 456 S CA 1.436 59.640 58.200 0.007 0.000 1.011 456 S CB -0.461 62.752 63.200 0.021 0.000 0.852 456 S HN 0.597 nan 8.310 nan 0.000 0.457 457 G N -0.085 108.696 108.800 -0.033 0.000 3.042 457 G HA2 0.111 4.079 3.960 0.014 0.000 0.212 457 G HA3 0.111 4.079 3.960 0.014 0.000 0.212 457 G C 1.090 175.963 174.900 -0.045 0.000 1.166 457 G CA -0.043 45.018 45.100 -0.065 0.000 0.767 457 G HN 0.377 nan 8.290 nan 0.000 0.546 458 V N -0.206 119.660 119.914 -0.079 0.000 2.759 458 V HA 0.003 4.131 4.120 0.014 0.000 0.256 458 V C 1.704 177.785 176.094 -0.022 0.000 1.080 458 V CA 1.100 63.373 62.300 -0.044 0.000 1.101 458 V CB -0.416 31.184 31.823 -0.373 0.000 0.698 458 V HN 0.604 nan 8.190 nan 0.000 0.477 459 Y N -1.101 119.293 120.300 0.158 0.000 2.468 459 Y HA 0.155 4.711 4.550 0.010 0.000 0.268 459 Y C 1.939 177.893 175.900 0.091 0.000 1.177 459 Y CA 0.549 58.733 58.100 0.141 0.000 1.265 459 Y CB 0.590 39.120 38.460 0.117 0.000 1.103 459 Y HN 0.226 nan 8.280 nan 0.000 0.522 460 T N -0.637 114.001 114.554 0.141 0.000 3.228 460 T HA 0.224 4.582 4.350 0.014 0.000 0.278 460 T C -0.291 174.281 174.700 -0.213 0.000 1.014 460 T CA -0.283 61.844 62.100 0.045 0.000 0.904 460 T CB -0.699 68.234 68.868 0.108 0.000 1.110 460 T HN 0.089 nan 8.240 nan 0.000 0.541 461 F N 2.829 122.725 119.950 -0.091 0.000 2.566 461 F HA 0.395 4.934 4.527 0.019 0.000 0.349 461 F C -0.108 175.648 175.800 -0.074 0.000 1.245 461 F CA -0.840 57.042 58.000 -0.198 0.000 1.169 461 F CB 0.297 39.216 39.000 -0.135 0.000 1.470 461 F HN 0.044 nan 8.300 nan 0.000 0.634 462 L N 2.179 123.434 121.223 0.054 0.000 2.322 462 L HA 0.332 4.681 4.340 0.014 0.000 0.279 462 L C 0.520 177.414 176.870 0.040 0.000 1.036 462 L CA -0.902 53.970 54.840 0.054 0.000 0.807 462 L CB 1.449 43.526 42.059 0.030 0.000 1.226 462 L HN 0.452 nan 8.230 nan 0.000 0.433 463 S N 0.752 116.474 115.700 0.037 0.000 2.563 463 S HA 0.002 4.480 4.470 0.014 0.000 0.284 463 S C 1.316 175.922 174.600 0.011 0.000 1.331 463 S CA 0.186 58.399 58.200 0.022 0.000 1.047 463 S CB 0.567 63.778 63.200 0.018 0.000 0.859 463 S HN 0.606 nan 8.310 nan 0.000 0.514 464 S N 1.388 117.090 115.700 0.003 0.000 2.382 464 S HA -0.004 4.475 4.470 0.014 0.000 0.228 464 S C 1.155 175.754 174.600 -0.002 0.000 1.027 464 S CA 1.296 59.493 58.200 -0.005 0.000 0.991 464 S CB -0.589 62.603 63.200 -0.013 0.000 0.823 464 S HN 1.102 nan 8.310 nan 0.000 0.469 465 T N -1.560 112.994 114.554 0.000 0.000 2.855 465 T HA 0.570 4.929 4.350 0.014 0.000 0.281 465 T C 0.319 175.022 174.700 0.005 0.000 1.007 465 T CA -0.371 61.730 62.100 0.002 0.000 1.009 465 T CB 1.494 70.362 68.868 0.000 0.000 0.983 465 T HN 0.128 nan 8.240 nan 0.000 0.455 466 L N 0.638 121.864 121.223 0.006 0.000 4.029 466 L HA -0.183 4.165 4.340 0.014 0.000 0.394 466 L C 1.015 177.891 176.870 0.011 0.000 0.733 466 L CA 1.509 56.354 54.840 0.008 0.000 2.638 466 L CB -1.377 40.687 42.059 0.008 0.000 1.037 466 L HN 0.980 nan 8.230 nan 0.000 0.655 467 K N 0.263 120.671 120.400 0.012 0.000 3.490 467 K HA -0.162 4.166 4.320 0.014 0.000 0.273 467 K C 0.052 176.667 176.600 0.024 0.000 0.916 467 K CA 0.942 57.239 56.287 0.018 0.000 0.718 467 K CB -1.693 30.816 32.500 0.015 0.000 1.477 467 K HN 0.470 nan 8.250 nan 0.000 0.452 468 S N 0.683 116.399 115.700 0.027 0.000 2.617 468 S HA 0.388 4.867 4.470 0.014 0.000 0.283 468 S C 0.114 174.745 174.600 0.051 0.000 1.189 468 S CA -0.998 57.222 58.200 0.033 0.000 1.036 468 S CB 1.498 64.713 63.200 0.024 0.000 1.014 468 S HN 0.374 nan 8.310 nan 0.000 0.522 469 L N 3.064 124.325 121.223 0.064 0.000 2.562 469 L HA 0.127 4.476 4.340 0.014 0.000 0.271 469 L C -0.011 176.917 176.870 0.096 0.000 1.167 469 L CA 0.566 55.468 54.840 0.103 0.000 0.917 469 L CB -0.377 41.754 42.059 0.121 0.000 1.187 469 L HN 0.583 nan 8.230 nan 0.000 0.482 470 E N 4.563 124.828 120.200 0.109 0.000 2.290 470 E HA 0.129 4.488 4.350 0.014 0.000 0.277 470 E C -0.394 176.261 176.600 0.093 0.000 1.035 470 E CA -0.213 56.230 56.400 0.072 0.000 0.873 470 E CB 0.434 30.157 29.700 0.040 0.000 1.029 470 E HN 0.659 nan 8.360 nan 0.000 0.419 471 E N 3.489 123.731 120.200 0.069 0.000 2.338 471 E HA 0.122 4.480 4.350 0.014 0.000 0.272 471 E C -0.410 176.228 176.600 0.065 0.000 1.029 471 E CA -0.528 55.932 56.400 0.099 0.000 0.872 471 E CB 0.819 30.560 29.700 0.067 0.000 1.015 471 E HN 0.115 nan 8.360 nan 0.000 0.417 472 K N 4.032 124.517 120.400 0.142 0.000 2.682 472 K HA 0.114 4.443 4.320 0.014 0.000 0.189 472 K C -0.519 176.182 176.600 0.169 0.000 1.062 472 K CA -0.290 56.023 56.287 0.043 0.000 0.997 472 K CB 0.726 33.157 32.500 -0.114 0.000 1.405 472 K HN 0.629 nan 8.250 nan 0.000 0.588 473 D N 0.547 121.027 120.400 0.134 0.000 2.123 473 D HA -0.232 4.416 4.640 0.014 0.000 0.196 473 D C 1.540 177.913 176.300 0.121 0.000 0.992 473 D CA 1.349 55.432 54.000 0.138 0.000 0.833 473 D CB 0.233 41.078 40.800 0.075 0.000 0.954 473 D HN 0.573 nan 8.370 nan 0.000 0.455 474 H N 1.281 120.348 119.070 -0.006 0.000 2.319 474 H HA -0.107 4.457 4.556 0.014 0.000 0.299 474 H C 2.427 177.735 175.328 -0.033 0.000 1.092 474 H CA 1.098 57.129 56.048 -0.030 0.000 1.302 474 H CB -0.081 29.641 29.762 -0.068 0.000 1.373 474 H HN 0.117 nan 8.280 nan 0.000 0.497 475 I N 0.189 120.648 120.570 -0.185 0.000 2.226 475 I HA -0.286 3.892 4.170 0.014 0.000 0.245 475 I C 2.328 178.287 176.117 -0.263 0.000 1.100 475 I CA 1.525 62.656 61.300 -0.282 0.000 1.374 475 I CB -0.451 37.408 38.000 -0.235 0.000 1.057 475 I HN 0.343 nan 8.210 nan 0.000 0.413 476 H N 0.131 119.153 119.070 -0.080 0.000 2.423 476 H HA -0.049 4.515 4.556 0.012 0.000 0.297 476 H C 2.406 177.701 175.328 -0.056 0.000 1.075 476 H CA 1.100 57.123 56.048 -0.042 0.000 1.342 476 H CB 0.034 29.799 29.762 0.006 0.000 1.395 476 H HN 0.169 nan 8.280 nan 0.000 0.530 477 R N -0.077 120.437 120.500 0.024 0.000 2.075 477 R HA -0.095 4.253 4.340 0.014 0.000 0.232 477 R C 2.209 178.464 176.300 -0.076 0.000 1.126 477 R CA 1.354 57.443 56.100 -0.018 0.000 0.963 477 R CB -0.268 30.023 30.300 -0.015 0.000 0.858 477 R HN 0.162 nan 8.270 nan 0.000 0.435 478 V N 1.598 121.401 119.914 -0.185 0.000 2.343 478 V HA -0.228 3.900 4.120 0.014 0.000 0.247 478 V C 2.350 178.386 176.094 -0.096 0.000 1.051 478 V CA 1.587 63.783 62.300 -0.173 0.000 1.036 478 V CB -0.462 31.198 31.823 -0.272 0.000 0.654 478 V HN 0.285 nan 8.190 nan 0.000 0.451 479 L N -0.129 121.043 121.223 -0.086 0.000 2.042 479 L HA -0.228 4.121 4.340 0.014 0.000 0.210 479 L C 2.378 179.246 176.870 -0.003 0.000 1.076 479 L CA 1.678 56.495 54.840 -0.038 0.000 0.749 479 L CB -0.668 41.374 42.059 -0.029 0.000 0.893 479 L HN 0.350 nan 8.230 nan 0.000 0.432 480 D N -0.268 120.137 120.400 0.009 0.000 2.117 480 D HA -0.164 4.484 4.640 0.014 0.000 0.197 480 D C 2.221 178.523 176.300 0.004 0.000 0.987 480 D CA 0.929 54.941 54.000 0.020 0.000 0.829 480 D CB -0.043 40.774 40.800 0.027 0.000 0.961 480 D HN 0.102 nan 8.370 nan 0.000 0.460 481 K N 0.294 120.686 120.400 -0.014 0.000 2.103 481 K HA -0.086 4.243 4.320 0.014 0.000 0.207 481 K C 2.227 178.816 176.600 -0.018 0.000 1.048 481 K CA 0.601 56.876 56.287 -0.020 0.000 0.930 481 K CB -0.218 32.262 32.500 -0.034 0.000 0.716 481 K HN 0.255 nan 8.250 nan 0.000 0.444 482 I N 0.446 121.004 120.570 -0.021 0.000 2.353 482 I HA -0.222 3.957 4.170 0.014 0.000 0.248 482 I C 2.120 178.236 176.117 -0.001 0.000 1.119 482 I CA 1.068 62.358 61.300 -0.018 0.000 1.417 482 I CB -0.427 37.558 38.000 -0.026 0.000 1.078 482 I HN 0.108 nan 8.210 nan 0.000 0.421 483 T N 0.242 114.802 114.554 0.009 0.000 2.684 483 T HA -0.193 4.165 4.350 0.014 0.000 0.267 483 T C 1.503 176.220 174.700 0.029 0.000 1.036 483 T CA 1.655 63.769 62.100 0.023 0.000 1.148 483 T CB -0.345 68.542 68.868 0.032 0.000 0.863 483 T HN 0.301 nan 8.240 nan 0.000 0.436 484 D N 0.940 121.354 120.400 0.023 0.000 2.123 484 D HA -0.072 4.576 4.640 0.014 0.000 0.196 484 D C 2.326 178.653 176.300 0.045 0.000 0.992 484 D CA 1.251 55.269 54.000 0.029 0.000 0.833 484 D CB -0.654 40.153 40.800 0.011 0.000 0.954 484 D HN 0.338 nan 8.370 nan 0.000 0.455 485 T N 0.878 115.447 114.554 0.026 0.000 2.867 485 T HA -0.046 4.313 4.350 0.014 0.000 0.268 485 T C 2.158 176.905 174.700 0.078 0.000 1.057 485 T CA 0.356 62.481 62.100 0.041 0.000 1.136 485 T CB -0.137 68.732 68.868 0.003 0.000 0.874 485 T HN 0.124 nan 8.240 nan 0.000 0.466 486 L N 0.353 121.603 121.223 0.045 0.000 2.056 486 L HA -0.023 4.325 4.340 0.014 0.000 0.207 486 L C 2.380 179.276 176.870 0.043 0.000 1.078 486 L CA 0.839 55.698 54.840 0.032 0.000 0.749 486 L CB -0.302 41.767 42.059 0.016 0.000 0.901 486 L HN 0.243 nan 8.230 nan 0.000 0.433 487 I N -0.628 119.977 120.570 0.058 0.000 2.226 487 I HA -0.321 3.857 4.170 0.014 0.000 0.245 487 I C 2.466 178.621 176.117 0.064 0.000 1.100 487 I CA 1.539 62.872 61.300 0.055 0.000 1.374 487 I CB -1.141 36.896 38.000 0.062 0.000 1.057 487 I HN 0.398 nan 8.210 nan 0.000 0.413 488 H N 1.423 120.495 119.070 0.002 0.000 2.319 488 H HA -0.160 4.404 4.556 0.014 0.000 0.299 488 H C 2.250 177.576 175.328 -0.002 0.000 1.092 488 H CA 1.858 57.907 56.048 0.001 0.000 1.302 488 H CB -0.252 29.510 29.762 -0.001 0.000 1.373 488 H HN 0.187 nan 8.280 nan 0.000 0.497 489 L N -0.502 120.708 121.223 -0.021 0.000 2.012 489 L HA -0.238 4.110 4.340 0.014 0.000 0.210 489 L C 2.736 179.547 176.870 -0.099 0.000 1.073 489 L CA 1.839 56.631 54.840 -0.080 0.000 0.748 489 L CB -0.402 41.656 42.059 -0.001 0.000 0.891 489 L HN 0.415 nan 8.230 nan 0.000 0.431 490 M N -0.932 118.634 119.600 -0.056 0.000 2.117 490 M HA -0.188 4.300 4.480 0.014 0.000 0.262 490 M C 2.521 178.780 176.300 -0.068 0.000 1.065 490 M CA 1.824 57.095 55.300 -0.049 0.000 1.114 490 M CB -0.535 32.050 32.600 -0.024 0.000 1.361 490 M HN 0.327 nan 8.290 nan 0.000 0.408 491 A N 0.272 123.043 122.820 -0.082 0.000 1.877 491 A HA -0.186 4.142 4.320 0.014 0.000 0.216 491 A C 2.179 179.691 177.584 -0.119 0.000 1.186 491 A CA 1.710 53.696 52.037 -0.084 0.000 0.620 491 A CB -0.639 18.320 19.000 -0.068 0.000 0.822 491 A HN 0.387 nan 8.150 nan 0.000 0.443 492 K N -0.585 119.689 120.400 -0.209 0.000 2.209 492 K HA -0.055 4.273 4.320 0.014 0.000 0.204 492 K C 1.761 178.295 176.600 -0.109 0.000 1.048 492 K CA 0.966 57.133 56.287 -0.200 0.000 0.940 492 K CB -0.206 32.126 32.500 -0.279 0.000 0.729 492 K HN 0.449 nan 8.250 nan 0.000 0.451 493 A N -0.249 122.518 122.820 -0.088 0.000 2.251 493 A HA 0.182 4.510 4.320 0.014 0.000 0.209 493 A C 1.113 178.671 177.584 -0.043 0.000 1.187 493 A CA 0.869 52.874 52.037 -0.053 0.000 0.823 493 A CB 0.013 18.988 19.000 -0.041 0.000 0.846 493 A HN 0.415 nan 8.150 nan 0.000 0.486 494 G N -1.711 107.061 108.800 -0.048 0.000 2.144 494 G HA2 -0.131 3.837 3.960 0.014 0.000 0.218 494 G HA3 -0.131 3.837 3.960 0.014 0.000 0.218 494 G C -0.233 174.647 174.900 -0.034 0.000 0.988 494 G CA -0.018 45.060 45.100 -0.036 0.000 0.659 494 G HN 0.284 nan 8.290 nan 0.000 0.522 495 L N 2.241 123.440 121.223 -0.039 0.000 2.371 495 L HA 0.575 4.923 4.340 0.014 0.000 0.272 495 L C 1.661 178.507 176.870 -0.040 0.000 1.124 495 L CA 0.449 55.264 54.840 -0.040 0.000 0.816 495 L CB 0.886 42.918 42.059 -0.045 0.000 1.129 495 L HN 0.437 nan 8.230 nan 0.000 0.448 496 T N -0.335 114.193 114.554 -0.043 0.000 2.734 496 T HA 0.140 4.498 4.350 0.014 0.000 0.314 496 T C 1.521 176.192 174.700 -0.048 0.000 1.057 496 T CA -0.371 61.706 62.100 -0.038 0.000 1.047 496 T CB 0.344 69.189 68.868 -0.038 0.000 0.991 496 T HN 0.455 nan 8.240 nan 0.000 0.540 497 L N 0.412 121.621 121.223 -0.023 0.000 2.012 497 L HA -0.176 4.173 4.340 0.014 0.000 0.210 497 L C 3.273 180.099 176.870 -0.075 0.000 1.073 497 L CA 2.078 56.920 54.840 0.003 0.000 0.748 497 L CB -0.616 41.476 42.059 0.055 0.000 0.891 497 L HN 0.878 nan 8.230 nan 0.000 0.431 498 Q N -0.392 119.325 119.800 -0.139 0.000 2.096 498 Q HA -0.271 4.078 4.340 0.014 0.000 0.204 498 Q C 2.190 177.817 176.000 -0.622 0.000 0.982 498 Q CA 1.724 57.246 55.803 -0.469 0.000 0.850 498 Q CB 0.032 28.677 28.738 -0.155 0.000 0.901 498 Q HN 0.524 nan 8.270 nan 0.000 0.422 499 Q N -0.491 119.142 119.800 -0.279 0.000 2.172 499 Q HA -0.175 4.173 4.340 0.014 0.000 0.200 499 Q C 2.102 178.001 176.000 -0.168 0.000 0.964 499 Q CA 1.255 56.943 55.803 -0.192 0.000 0.855 499 Q CB 0.087 28.764 28.738 -0.101 0.000 0.918 499 Q HN 0.508 nan 8.270 nan 0.000 0.444 500 Q N -0.156 119.557 119.800 -0.145 0.000 2.016 500 Q HA -0.189 4.160 4.340 0.014 0.000 0.200 500 Q C 2.179 178.165 176.000 -0.024 0.000 0.978 500 Q CA 1.613 57.381 55.803 -0.059 0.000 0.833 500 Q CB -0.237 28.493 28.738 -0.013 0.000 0.895 500 Q HN 0.685 nan 8.270 nan 0.000 0.427 501 H N -0.242 118.836 119.070 0.013 0.000 2.389 501 H HA -0.036 4.528 4.556 0.014 0.000 0.299 501 H C 1.665 177.004 175.328 0.018 0.000 1.081 501 H CA 0.971 57.029 56.048 0.017 0.000 1.345 501 H CB -0.034 29.737 29.762 0.016 0.000 1.393 501 H HN 0.293 nan 8.280 nan 0.000 0.520 502 Q N 0.756 120.486 119.800 -0.116 0.000 2.050 502 Q HA -0.127 4.221 4.340 0.014 0.000 0.202 502 Q C 2.619 178.634 176.000 0.025 0.000 0.980 502 Q CA 1.458 57.264 55.803 0.004 0.000 0.840 502 Q CB -0.039 28.644 28.738 -0.092 0.000 0.898 502 Q HN 0.444 nan 8.270 nan 0.000 0.424 503 R N 0.373 120.870 120.500 -0.005 0.000 2.115 503 R HA -0.126 4.222 4.340 0.014 0.000 0.226 503 R C 2.212 178.536 176.300 0.041 0.000 1.100 503 R CA 0.557 56.668 56.100 0.017 0.000 0.980 503 R CB -0.117 30.182 30.300 -0.001 0.000 0.875 503 R HN 0.187 nan 8.270 nan 0.000 0.445 504 L N 0.779 122.032 121.223 0.050 0.000 2.012 504 L HA -0.082 4.266 4.340 0.014 0.000 0.210 504 L C 2.208 179.120 176.870 0.070 0.000 1.073 504 L CA 2.220 57.096 54.840 0.061 0.000 0.748 504 L CB -0.773 41.330 42.059 0.073 0.000 0.891 504 L HN 0.223 nan 8.230 nan 0.000 0.431 505 A N -1.102 121.767 122.820 0.082 0.000 1.877 505 A HA -0.266 4.062 4.320 0.014 0.000 0.216 505 A C 2.179 179.806 177.584 0.073 0.000 1.186 505 A CA 1.836 53.920 52.037 0.078 0.000 0.620 505 A CB -0.650 18.402 19.000 0.088 0.000 0.822 505 A HN 0.656 nan 8.150 nan 0.000 0.443 506 Q N -0.426 119.416 119.800 0.070 0.000 2.096 506 Q HA -0.143 4.205 4.340 0.014 0.000 0.204 506 Q C 2.090 178.149 176.000 0.097 0.000 0.982 506 Q CA 1.642 57.488 55.803 0.071 0.000 0.850 506 Q CB -0.371 28.406 28.738 0.064 0.000 0.901 506 Q HN 0.684 nan 8.270 nan 0.000 0.422 507 L N 0.047 121.331 121.223 0.102 0.000 2.056 507 L HA -0.171 4.178 4.340 0.014 0.000 0.207 507 L C 2.204 179.153 176.870 0.132 0.000 1.078 507 L CA 0.842 55.762 54.840 0.134 0.000 0.749 507 L CB -0.298 41.813 42.059 0.086 0.000 0.901 507 L HN 0.258 nan 8.230 nan 0.000 0.433 508 L N -0.757 120.524 121.223 0.097 0.000 2.217 508 L HA -0.162 4.186 4.340 0.014 0.000 0.211 508 L C 2.397 179.323 176.870 0.093 0.000 1.107 508 L CA 0.738 55.632 54.840 0.091 0.000 0.783 508 L CB -0.342 41.763 42.059 0.077 0.000 0.919 508 L HN 0.274 nan 8.230 nan 0.000 0.442 509 L N -0.268 121.006 121.223 0.086 0.000 2.141 509 L HA -0.180 4.168 4.340 0.014 0.000 0.209 509 L C 2.418 179.339 176.870 0.085 0.000 1.094 509 L CA 1.118 56.002 54.840 0.074 0.000 0.763 509 L CB -0.294 41.798 42.059 0.055 0.000 0.908 509 L HN 0.249 nan 8.230 nan 0.000 0.437 510 I N -0.179 120.455 120.570 0.106 0.000 2.454 510 I HA -0.289 3.890 4.170 0.014 0.000 0.254 510 I C 2.238 178.438 176.117 0.137 0.000 1.156 510 I CA 1.069 62.438 61.300 0.114 0.000 1.433 510 I CB -0.183 37.909 38.000 0.153 0.000 1.082 510 I HN 0.254 nan 8.210 nan 0.000 0.432 511 L N 0.406 121.709 121.223 0.133 0.000 2.265 511 L HA -0.165 4.183 4.340 0.014 0.000 0.215 511 L C 2.703 179.629 176.870 0.093 0.000 1.117 511 L CA 1.344 56.252 54.840 0.112 0.000 0.782 511 L CB -0.748 41.370 42.059 0.099 0.000 0.914 511 L HN 0.379 nan 8.230 nan 0.000 0.441 512 S N -1.622 114.138 115.700 0.099 0.000 2.387 512 S HA -0.225 4.253 4.470 0.014 0.000 0.226 512 S C 1.896 176.563 174.600 0.113 0.000 1.026 512 S CA 0.900 59.155 58.200 0.091 0.000 0.972 512 S CB -0.492 62.754 63.200 0.077 0.000 0.814 512 S HN 0.488 nan 8.310 nan 0.000 0.477 513 H N 2.025 121.110 119.070 0.026 0.000 2.357 513 H HA 0.171 4.736 4.556 0.015 0.000 0.301 513 H C 1.797 177.151 175.328 0.044 0.000 1.082 513 H CA 1.853 57.919 56.048 0.030 0.000 1.342 513 H CB -0.403 29.348 29.762 -0.018 0.000 1.389 513 H HN 0.383 nan 8.280 nan 0.000 0.511 514 I N -0.073 120.507 120.570 0.016 0.000 2.286 514 I HA -0.227 3.951 4.170 0.014 0.000 0.248 514 I C 2.530 178.602 176.117 -0.075 0.000 1.115 514 I CA 1.305 62.572 61.300 -0.053 0.000 1.392 514 I CB -0.413 37.598 38.000 0.018 0.000 1.065 514 I HN 0.213 nan 8.210 nan 0.000 0.418 515 R N 0.892 121.381 120.500 -0.019 0.000 2.081 515 R HA -0.251 4.097 4.340 0.014 0.000 0.235 515 R C 2.458 178.736 176.300 -0.037 0.000 1.131 515 R CA 1.852 57.939 56.100 -0.022 0.000 0.960 515 R CB -0.742 29.575 30.300 0.029 0.000 0.856 515 R HN 0.374 nan 8.270 nan 0.000 0.436 516 H N -0.384 118.610 119.070 -0.126 0.000 2.353 516 H HA -0.034 4.526 4.556 0.007 0.000 0.300 516 H C 1.772 176.985 175.328 -0.191 0.000 1.090 516 H CA 2.466 58.428 56.048 -0.142 0.000 1.327 516 H CB -0.045 29.630 29.762 -0.145 0.000 1.383 516 H HN 0.204 nan 8.280 nan 0.000 0.508 517 M N -1.162 118.257 119.600 -0.301 0.000 2.132 517 M HA -0.156 4.332 4.480 0.014 0.000 0.263 517 M C 2.620 178.760 176.300 -0.266 0.000 1.065 517 M CA 1.495 56.603 55.300 -0.319 0.000 1.122 517 M CB -0.264 32.165 32.600 -0.286 0.000 1.365 517 M HN 0.291 nan 8.290 nan 0.000 0.411 518 S N 0.929 116.482 115.700 -0.246 0.000 2.359 518 S HA -0.166 4.312 4.470 0.014 0.000 0.224 518 S C 1.666 176.091 174.600 -0.292 0.000 1.035 518 S CA 1.657 59.684 58.200 -0.289 0.000 1.018 518 S CB -0.309 62.716 63.200 -0.292 0.000 0.876 518 S HN 0.443 nan 8.310 nan 0.000 0.448 519 N N 1.214 119.766 118.700 -0.248 0.000 2.120 519 N HA -0.047 4.701 4.740 0.014 0.000 0.188 519 N C 1.709 177.100 175.510 -0.199 0.000 1.024 519 N CA 0.995 53.919 53.050 -0.210 0.000 0.852 519 N CB -0.365 38.035 38.487 -0.145 0.000 1.003 519 N HN 0.318 nan 8.380 nan 0.000 0.424 520 K N 0.732 120.974 120.400 -0.263 0.000 2.026 520 K HA 0.004 4.332 4.320 0.014 0.000 0.208 520 K C 2.088 178.633 176.600 -0.092 0.000 1.048 520 K CA 1.073 57.242 56.287 -0.196 0.000 0.929 520 K CB -1.108 31.227 32.500 -0.275 0.000 0.713 520 K HN 0.258 nan 8.250 nan 0.000 0.439 521 G N 0.931 109.662 108.800 -0.114 0.000 2.442 521 G HA2 -0.283 3.685 3.960 0.014 0.000 0.219 521 G HA3 -0.283 3.685 3.960 0.014 0.000 0.219 521 G C 1.639 176.534 174.900 -0.010 0.000 1.141 521 G CA 1.097 46.175 45.100 -0.037 0.000 0.763 521 G HN 0.198 nan 8.290 nan 0.000 0.554 522 M N 0.258 119.792 119.600 -0.109 0.000 2.117 522 M HA 0.026 4.514 4.480 0.014 0.000 0.262 522 M C 2.282 178.602 176.300 0.033 0.000 1.065 522 M CA 1.179 56.431 55.300 -0.079 0.000 1.114 522 M CB -0.229 32.237 32.600 -0.223 0.000 1.361 522 M HN 0.071 nan 8.290 nan 0.000 0.408 523 E N -1.037 119.175 120.200 0.020 0.000 2.106 523 E HA -0.208 4.150 4.350 0.014 0.000 0.192 523 E C 2.135 178.821 176.600 0.144 0.000 0.984 523 E CA 1.119 57.567 56.400 0.081 0.000 0.806 523 E CB -0.657 29.073 29.700 0.050 0.000 0.750 523 E HN 0.656 nan 8.360 nan 0.000 0.458 524 H N -0.156 118.937 119.070 0.037 0.000 2.357 524 H HA -0.087 4.475 4.556 0.011 0.000 0.301 524 H C 2.114 177.479 175.328 0.061 0.000 1.082 524 H CA 1.064 57.135 56.048 0.039 0.000 1.342 524 H CB 0.071 29.843 29.762 0.017 0.000 1.389 524 H HN 0.082 nan 8.280 nan 0.000 0.511 525 L N 0.793 122.047 121.223 0.052 0.000 2.012 525 L HA -0.228 4.120 4.340 0.014 0.000 0.210 525 L C 2.448 179.339 176.870 0.037 0.000 1.073 525 L CA 1.896 56.757 54.840 0.035 0.000 0.748 525 L CB -1.383 40.767 42.059 0.151 0.000 0.891 525 L HN 0.304 nan 8.230 nan 0.000 0.431 526 Y N -1.036 119.254 120.300 -0.018 0.000 2.224 526 Y HA -0.272 4.295 4.550 0.027 0.000 0.289 526 Y C 2.897 178.770 175.900 -0.045 0.000 1.146 526 Y CA 1.887 59.981 58.100 -0.010 0.000 1.182 526 Y CB -0.186 38.283 38.460 0.015 0.000 0.983 526 Y HN 0.312 nan 8.280 nan 0.000 0.524 527 S N -0.331 115.352 115.700 -0.028 0.000 2.356 527 S HA -0.195 4.284 4.470 0.014 0.000 0.223 527 S C 1.952 176.430 174.600 -0.204 0.000 1.032 527 S CA 1.658 59.784 58.200 -0.123 0.000 1.005 527 S CB -0.286 62.873 63.200 -0.069 0.000 0.867 527 S HN 0.481 nan 8.310 nan 0.000 0.449 528 M N 1.352 120.803 119.600 -0.249 0.000 2.229 528 M HA 0.040 4.529 4.480 0.014 0.000 0.264 528 M C 1.030 177.233 176.300 -0.162 0.000 1.063 528 M CA 0.939 56.109 55.300 -0.218 0.000 1.114 528 M CB -1.362 31.087 32.600 -0.252 0.000 1.387 528 M HN 0.385 nan 8.290 nan 0.000 0.420 532 N N 1.528 120.173 118.700 -0.093 0.000 2.860 532 N HA -0.207 4.541 4.740 0.014 0.000 0.284 532 N C 0.569 176.044 175.510 -0.058 0.000 0.991 532 N CA 1.152 54.157 53.050 -0.075 0.000 0.858 532 N CB -1.358 37.090 38.487 -0.065 0.000 0.933 532 N HN 0.061 nan 8.380 nan 0.000 0.593 533 V N -0.315 119.562 119.914 -0.061 0.000 2.229 533 V HA -0.064 4.064 4.120 0.014 0.000 0.243 533 V C 1.635 177.704 176.094 -0.041 0.000 1.042 533 V CA 1.433 63.704 62.300 -0.047 0.000 1.000 533 V CB -0.508 31.286 31.823 -0.049 0.000 0.637 533 V HN 0.454 nan 8.190 nan 0.000 0.446 534 V N 3.159 123.046 119.914 -0.045 0.000 2.481 534 V HA 0.441 4.569 4.120 0.014 0.000 0.286 534 V C -2.292 173.781 176.094 -0.034 0.000 1.042 534 V CA -2.007 60.271 62.300 -0.036 0.000 0.928 534 V CB 1.405 33.207 31.823 -0.036 0.000 0.986 534 V HN 0.403 nan 8.190 nan 0.000 0.462 535 P HA 0.335 nan 4.420 nan 0.000 0.287 535 P C -0.943 176.346 177.300 -0.020 0.000 1.294 535 P CA -0.151 62.935 63.100 -0.024 0.000 0.776 535 P CB 0.689 32.377 31.700 -0.020 0.000 0.889 536 L N 2.294 123.506 121.223 -0.019 0.000 2.334 536 L HA 0.306 4.654 4.340 0.014 0.000 0.277 536 L C 1.285 178.144 176.870 -0.018 0.000 1.075 536 L CA -0.755 54.077 54.840 -0.014 0.000 0.804 536 L CB 1.105 43.159 42.059 -0.008 0.000 1.174 536 L HN 0.437 nan 8.230 nan 0.000 0.438 537 S N -0.008 115.679 115.700 -0.020 0.000 2.573 537 S HA -0.013 4.465 4.470 0.014 0.000 0.277 537 S C 0.603 175.182 174.600 -0.035 0.000 1.346 537 S CA -0.626 57.559 58.200 -0.025 0.000 1.034 537 S CB 0.854 64.039 63.200 -0.026 0.000 0.879 537 S HN 0.598 nan 8.310 nan 0.000 0.528 538 D N 0.701 121.082 120.400 -0.031 0.000 2.149 538 D HA -0.103 4.545 4.640 0.014 0.000 0.198 538 D C 1.735 178.002 176.300 -0.054 0.000 0.990 538 D CA 1.022 55.003 54.000 -0.033 0.000 0.839 538 D CB -0.420 40.365 40.800 -0.023 0.000 0.948 538 D HN 0.509 nan 8.370 nan 0.000 0.460 539 L N 0.479 121.663 121.223 -0.066 0.000 2.012 539 L HA -0.136 4.213 4.340 0.014 0.000 0.210 539 L C 2.070 178.835 176.870 -0.175 0.000 1.073 539 L CA 1.410 56.188 54.840 -0.103 0.000 0.748 539 L CB -0.741 41.263 42.059 -0.091 0.000 0.891 539 L HN 0.003 nan 8.230 nan 0.000 0.431 540 L N -0.997 120.129 121.223 -0.161 0.000 2.093 540 L HA -0.145 4.204 4.340 0.014 0.000 0.208 540 L C 2.305 179.074 176.870 -0.168 0.000 1.085 540 L CA 1.655 56.361 54.840 -0.224 0.000 0.755 540 L CB -0.550 41.442 42.059 -0.111 0.000 0.904 540 L HN 0.304 nan 8.230 nan 0.000 0.435 541 L N -1.088 120.086 121.223 -0.082 0.000 2.093 541 L HA -0.194 4.154 4.340 0.014 0.000 0.208 541 L C 2.426 179.281 176.870 -0.026 0.000 1.085 541 L CA 1.240 56.065 54.840 -0.025 0.000 0.755 541 L CB -0.409 41.644 42.059 -0.010 0.000 0.904 541 L HN 0.312 nan 8.230 nan 0.000 0.435 542 E N -0.600 119.560 120.200 -0.066 0.000 2.106 542 E HA -0.188 4.171 4.350 0.014 0.000 0.192 542 E C 2.301 178.853 176.600 -0.081 0.000 0.984 542 E CA 0.972 57.339 56.400 -0.055 0.000 0.806 542 E CB 0.042 29.708 29.700 -0.057 0.000 0.750 542 E HN 0.345 nan 8.360 nan 0.000 0.458 543 M N 0.239 119.704 119.600 -0.223 0.000 2.132 543 M HA -0.112 4.376 4.480 0.014 0.000 0.263 543 M C 2.413 178.724 176.300 0.019 0.000 1.065 543 M CA 0.963 56.041 55.300 -0.371 0.000 1.122 543 M CB -0.875 31.006 32.600 -1.199 0.000 1.365 543 M HN 0.176 nan 8.290 nan 0.000 0.411 544 L N 1.203 122.460 121.223 0.058 0.000 2.017 544 L HA -0.176 4.173 4.340 0.014 0.000 0.208 544 L C 1.554 178.572 176.870 0.247 0.000 1.073 544 L CA 2.075 57.089 54.840 0.291 0.000 0.745 544 L CB -1.040 41.155 42.059 0.227 0.000 0.894 544 L HN 0.191 nan 8.230 nan 0.000 0.432 545 D N -0.223 120.263 120.400 0.143 0.000 2.263 545 D HA -0.092 4.556 4.640 0.014 0.000 0.208 545 D C 2.111 178.462 176.300 0.085 0.000 0.971 545 D CA 1.155 55.220 54.000 0.109 0.000 0.867 545 D CB -0.134 40.708 40.800 0.069 0.000 0.929 545 D HN 0.505 nan 8.370 nan 0.000 0.492 546 A N -0.525 122.352 122.820 0.095 0.000 2.216 546 A HA -0.147 4.181 4.320 0.014 0.000 0.214 546 A C 1.530 179.053 177.584 -0.103 0.000 1.160 546 A CA 1.031 53.068 52.037 0.001 0.000 0.725 546 A CB -0.369 18.622 19.000 -0.015 0.000 0.784 546 A HN 0.364 nan 8.150 nan 0.000 0.472 547 H N -2.374 116.728 119.070 0.053 0.000 2.788 547 H HA 0.304 4.863 4.556 0.006 0.000 0.262 547 H C 0.795 176.096 175.328 -0.045 0.000 0.968 547 H CA 0.451 56.510 56.048 0.017 0.000 1.218 547 H CB 0.654 30.441 29.762 0.043 0.000 1.443 547 H HN 0.327 nan 8.280 nan 0.000 0.478 548 R N 0.000 120.521 120.500 0.035 0.000 2.786 548 R HA 0.000 4.348 4.340 0.014 0.000 0.208 548 R CA 0.000 56.029 56.100 -0.118 0.000 0.921 548 R CB 0.000 30.079 30.300 -0.368 0.000 0.687 548 R HN 0.000 nan 8.270 nan 0.000 0.535