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 1zky_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 LDAHRL 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 0.000 175.521 175.510 0.018 0.000 1.280 304 N CA 0.000 53.056 53.050 0.010 0.000 0.885 304 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 305 S N -1.396 114.318 115.700 0.023 0.000 5.604 305 S HA 0.448 4.914 4.470 -0.008 0.000 0.192 305 S C -1.268 173.351 174.600 0.031 0.000 1.289 305 S CA 0.750 58.974 58.200 0.040 0.000 1.049 305 S CB -0.658 62.619 63.200 0.129 0.000 1.752 305 S HN 0.572 nan 8.310 nan 0.000 0.478 306 L N -0.582 120.669 121.223 0.047 0.000 1.537 306 L HA 0.694 5.029 4.340 -0.008 0.000 0.162 306 L C 1.935 178.819 176.870 0.023 0.000 1.295 306 L CA 0.443 55.299 54.840 0.027 0.000 1.245 306 L CB -0.617 41.455 42.059 0.021 0.000 2.567 306 L HN 0.533 nan 8.230 nan 0.000 0.494 307 A N 0.977 123.818 122.820 0.035 0.000 1.969 307 A HA 0.161 4.476 4.320 -0.008 0.000 0.218 307 A C 2.099 179.682 177.584 -0.002 0.000 1.169 307 A CA 1.761 53.805 52.037 0.011 0.000 0.635 307 A CB -0.756 18.248 19.000 0.005 0.000 0.810 307 A HN 0.409 nan 8.150 nan 0.000 0.445 308 L N 0.471 121.700 121.223 0.011 0.000 2.465 308 L HA -0.057 4.279 4.340 -0.008 0.000 0.224 308 L C 2.032 178.902 176.870 -0.000 0.000 1.145 308 L CA 1.183 56.024 54.840 0.001 0.000 0.834 308 L CB -0.234 41.837 42.059 0.019 0.000 0.944 308 L HN 0.550 nan 8.230 nan 0.000 0.451 309 S N -1.155 114.546 115.700 0.001 0.000 2.575 309 S HA 0.278 4.743 4.470 -0.008 0.000 0.237 309 S C 0.362 174.955 174.600 -0.012 0.000 0.975 309 S CA -0.537 57.660 58.200 -0.004 0.000 0.960 309 S CB -0.169 63.032 63.200 0.000 0.000 0.822 309 S HN 0.169 nan 8.310 nan 0.000 0.472 310 L N 3.160 124.373 121.223 -0.017 0.000 2.350 310 L HA 0.391 4.726 4.340 -0.008 0.000 0.275 310 L C 1.115 177.960 176.870 -0.041 0.000 1.099 310 L CA -0.554 54.271 54.840 -0.025 0.000 0.808 310 L CB 1.345 43.390 42.059 -0.023 0.000 1.149 310 L HN 0.342 nan 8.230 nan 0.000 0.442 311 T N -0.433 114.089 114.554 -0.053 0.000 2.754 311 T HA 0.290 4.635 4.350 -0.008 0.000 0.286 311 T C 1.178 175.806 174.700 -0.120 0.000 0.997 311 T CA -0.096 61.949 62.100 -0.091 0.000 0.982 311 T CB 1.337 70.148 68.868 -0.095 0.000 1.027 311 T HN 0.643 nan 8.240 nan 0.000 0.529 312 A N 0.551 123.236 122.820 -0.226 0.000 1.902 312 A HA -0.072 4.244 4.320 -0.008 0.000 0.217 312 A C 2.136 179.635 177.584 -0.141 0.000 1.181 312 A CA 1.602 53.487 52.037 -0.253 0.000 0.623 312 A CB -1.065 17.579 19.000 -0.594 0.000 0.818 312 A HN 0.937 nan 8.150 nan 0.000 0.443 313 D N -0.501 119.802 120.400 -0.161 0.000 2.144 313 D HA -0.155 4.480 4.640 -0.008 0.000 0.199 313 D C 2.173 178.474 176.300 0.003 0.000 0.984 313 D CA 1.497 55.499 54.000 0.003 0.000 0.834 313 D CB -0.231 40.585 40.800 0.027 0.000 0.955 313 D HN 0.642 nan 8.370 nan 0.000 0.465 314 Q N -0.397 119.389 119.800 -0.024 0.000 2.123 314 Q HA -0.103 4.232 4.340 -0.008 0.000 0.199 314 Q C 2.053 178.048 176.000 -0.008 0.000 0.966 314 Q CA 0.759 56.555 55.803 -0.012 0.000 0.845 314 Q CB -0.050 28.677 28.738 -0.018 0.000 0.907 314 Q HN 0.158 nan 8.270 nan 0.000 0.439 315 M N 0.310 119.900 119.600 -0.018 0.000 2.067 315 M HA -0.155 4.321 4.480 -0.008 0.000 0.260 315 M C 1.939 178.240 176.300 0.002 0.000 1.069 315 M CA 1.547 56.839 55.300 -0.013 0.000 1.117 315 M CB -0.350 32.238 32.600 -0.019 0.000 1.334 315 M HN 0.008 nan 8.290 nan 0.000 0.407 316 V N -0.357 119.567 119.914 0.017 0.000 2.255 316 V HA -0.301 3.814 4.120 -0.008 0.000 0.247 316 V C 2.367 178.478 176.094 0.028 0.000 1.051 316 V CA 2.217 64.533 62.300 0.027 0.000 1.018 316 V CB -1.317 30.538 31.823 0.053 0.000 0.641 316 V HN 0.569 nan 8.190 nan 0.000 0.445 317 S N 0.039 115.756 115.700 0.029 0.000 2.370 317 S HA -0.231 4.234 4.470 -0.008 0.000 0.226 317 S C 2.211 176.828 174.600 0.029 0.000 1.033 317 S CA 1.571 59.790 58.200 0.030 0.000 1.011 317 S CB -0.586 62.630 63.200 0.026 0.000 0.852 317 S HN 0.676 nan 8.310 nan 0.000 0.457 318 A N 1.448 124.279 122.820 0.019 0.000 1.877 318 A HA -0.034 4.282 4.320 -0.008 0.000 0.216 318 A C 2.142 179.741 177.584 0.026 0.000 1.186 318 A CA 1.251 53.297 52.037 0.015 0.000 0.620 318 A CB -0.768 18.231 19.000 -0.002 0.000 0.822 318 A HN 0.455 nan 8.150 nan 0.000 0.443 319 L N -0.671 120.568 121.223 0.026 0.000 2.046 319 L HA -0.174 4.161 4.340 -0.008 0.000 0.208 319 L C 2.584 179.509 176.870 0.092 0.000 1.077 319 L CA 1.090 55.964 54.840 0.056 0.000 0.747 319 L CB -0.645 41.431 42.059 0.028 0.000 0.896 319 L HN 0.372 nan 8.230 nan 0.000 0.432 320 L N -0.467 120.794 121.223 0.063 0.000 2.079 320 L HA -0.242 4.093 4.340 -0.008 0.000 0.210 320 L C 2.174 179.098 176.870 0.089 0.000 1.081 320 L CA 1.121 56.005 54.840 0.073 0.000 0.752 320 L CB -0.583 41.511 42.059 0.058 0.000 0.896 320 L HN 0.319 nan 8.230 nan 0.000 0.433 321 D N -0.034 120.413 120.400 0.079 0.000 2.183 321 D HA -0.066 4.569 4.640 -0.008 0.000 0.203 321 D C 2.171 178.534 176.300 0.106 0.000 0.969 321 D CA 1.275 55.322 54.000 0.079 0.000 0.842 321 D CB 0.204 41.038 40.800 0.057 0.000 0.957 321 D HN 0.290 nan 8.370 nan 0.000 0.484 322 A N 0.904 123.804 122.820 0.133 0.000 2.119 322 A HA -0.085 4.230 4.320 -0.008 0.000 0.217 322 A C 0.988 178.780 177.584 0.347 0.000 1.153 322 A CA 0.383 52.540 52.037 0.200 0.000 0.692 322 A CB -0.090 18.988 19.000 0.129 0.000 0.799 322 A HN -0.022 nan 8.150 nan 0.000 0.458 323 E N 1.652 122.011 120.200 0.265 0.000 2.652 323 E HA 0.038 4.383 4.350 -0.008 0.000 0.255 323 E C -2.102 174.571 176.600 0.121 0.000 0.952 323 E CA -0.814 55.688 56.400 0.170 0.000 0.947 323 E CB 0.154 29.924 29.700 0.117 0.000 0.912 323 E HN 0.402 nan 8.360 nan 0.000 0.489 324 P HA 0.169 nan 4.420 nan 0.000 0.272 324 P C -2.292 174.978 177.300 -0.049 0.000 1.223 324 P CA -1.031 62.079 63.100 0.017 0.000 0.784 324 P CB -0.130 31.555 31.700 -0.026 0.000 0.923 325 P HA 0.291 nan 4.420 nan 0.000 0.274 325 P C -0.109 177.098 177.300 -0.155 0.000 1.246 325 P CA -0.271 62.753 63.100 -0.126 0.000 0.795 325 P CB 0.805 32.410 31.700 -0.159 0.000 1.006 326 I N 1.522 122.017 120.570 -0.126 0.000 2.322 326 I HA 0.134 4.299 4.170 -0.008 0.000 0.292 326 I C 0.740 176.719 176.117 -0.230 0.000 1.060 326 I CA -0.407 60.793 61.300 -0.167 0.000 1.309 326 I CB 0.070 37.964 38.000 -0.177 0.000 1.415 326 I HN 0.108 nan 8.210 nan 0.000 0.492 327 L N 6.660 127.771 121.223 -0.186 0.000 2.439 327 L HA 0.325 4.660 4.340 -0.008 0.000 0.261 327 L C -0.532 176.232 176.870 -0.176 0.000 1.153 327 L CA -0.516 54.255 54.840 -0.114 0.000 0.808 327 L CB 0.543 42.592 42.059 -0.016 0.000 1.126 327 L HN 0.376 nan 8.230 nan 0.000 0.460 328 Y N -0.013 120.308 120.300 0.035 0.000 2.403 328 Y HA 0.257 4.804 4.550 -0.005 0.000 0.323 328 Y C 0.643 176.588 175.900 0.074 0.000 1.226 328 Y CA 0.023 58.155 58.100 0.053 0.000 1.235 328 Y CB 1.877 40.366 38.460 0.048 0.000 1.248 328 Y HN 0.491 nan 8.280 nan 0.000 0.489 329 S N 0.978 116.841 115.700 0.271 0.000 2.646 329 S HA 0.121 4.587 4.470 -0.008 0.000 0.276 329 S C 0.711 175.441 174.600 0.217 0.000 1.222 329 S CA -0.787 57.541 58.200 0.213 0.000 1.014 329 S CB 0.652 63.977 63.200 0.208 0.000 0.991 329 S HN 0.763 nan 8.310 nan 0.000 0.533 330 E N 2.577 122.884 120.200 0.178 0.000 2.476 330 E HA -0.068 4.277 4.350 -0.008 0.000 0.191 330 E C -0.160 176.545 176.600 0.174 0.000 1.064 330 E CA -0.251 56.234 56.400 0.142 0.000 0.866 330 E CB -0.579 29.182 29.700 0.103 0.000 0.952 330 E HN 0.669 nan 8.360 nan 0.000 0.492 331 Y N 3.107 123.457 120.300 0.083 0.000 2.881 331 Y HA -0.086 4.459 4.550 -0.008 0.000 0.335 331 Y C -0.230 175.688 175.900 0.031 0.000 1.263 331 Y CA -0.309 57.839 58.100 0.079 0.000 1.572 331 Y CB 0.263 38.801 38.460 0.131 0.000 1.237 331 Y HN -0.117 nan 8.280 nan 0.000 0.568 332 D N 9.177 129.407 120.400 -0.284 0.000 2.380 332 D HA 0.205 4.840 4.640 -0.008 0.000 0.230 332 D C -2.003 173.711 176.300 -0.977 0.000 1.154 332 D CA -2.408 51.321 54.000 -0.452 0.000 0.859 332 D CB 1.241 41.922 40.800 -0.199 0.000 1.045 332 D HN 0.403 nan 8.370 nan 0.000 0.495 333 P HA -0.041 nan 4.420 nan 0.000 0.245 333 P C 0.872 177.928 177.300 -0.408 0.000 1.212 333 P CA 0.552 63.108 63.100 -0.907 0.000 0.774 333 P CB 0.042 31.468 31.700 -0.457 0.000 0.999 334 T N -3.817 110.545 114.554 -0.319 0.000 3.065 334 T HA 0.170 4.516 4.350 -0.008 0.000 0.252 334 T C 0.956 175.563 174.700 -0.155 0.000 1.099 334 T CA -0.049 61.941 62.100 -0.182 0.000 1.063 334 T CB -0.053 68.734 68.868 -0.136 0.000 0.948 334 T HN 0.042 nan 8.240 nan 0.000 0.506 335 R N 2.218 122.601 120.500 -0.194 0.000 2.514 335 R HA 0.522 4.857 4.340 -0.008 0.000 0.301 335 R C -2.641 173.557 176.300 -0.170 0.000 0.962 335 R CA -2.268 53.751 56.100 -0.136 0.000 0.882 335 R CB 1.212 31.454 30.300 -0.098 0.000 1.143 335 R HN 0.227 nan 8.270 nan 0.000 0.452 336 P HA 0.051 nan 4.420 nan 0.000 0.272 336 P C -0.782 176.434 177.300 -0.140 0.000 1.240 336 P CA -0.056 62.957 63.100 -0.146 0.000 0.791 336 P CB 0.492 32.170 31.700 -0.036 0.000 0.978 337 F N 0.118 120.109 119.950 0.068 0.000 2.382 337 F HA 0.293 4.815 4.527 -0.008 0.000 0.331 337 F C 1.570 177.376 175.800 0.011 0.000 1.121 337 F CA 0.257 58.275 58.000 0.031 0.000 1.183 337 F CB 0.661 39.649 39.000 -0.019 0.000 1.207 337 F HN 0.290 nan 8.300 nan 0.000 0.555 338 S N 0.263 116.098 115.700 0.225 0.000 2.726 338 S HA 0.338 4.803 4.470 -0.008 0.000 0.308 338 S C 0.846 175.489 174.600 0.073 0.000 1.115 338 S CA -0.644 57.623 58.200 0.112 0.000 0.965 338 S CB 1.543 64.786 63.200 0.072 0.000 1.145 338 S HN 0.748 nan 8.310 nan 0.000 0.532 339 E N 0.565 120.779 120.200 0.022 0.000 2.085 339 E HA -0.163 4.182 4.350 -0.008 0.000 0.194 339 E C 2.009 178.600 176.600 -0.015 0.000 0.994 339 E CA 1.420 57.810 56.400 -0.016 0.000 0.801 339 E CB -0.578 29.108 29.700 -0.022 0.000 0.743 339 E HN 0.768 nan 8.360 nan 0.000 0.453 340 A N 0.770 123.593 122.820 0.005 0.000 1.898 340 A HA -0.178 4.138 4.320 -0.008 0.000 0.216 340 A C 2.367 179.964 177.584 0.022 0.000 1.181 340 A CA 1.975 54.015 52.037 0.005 0.000 0.620 340 A CB -0.775 18.231 19.000 0.009 0.000 0.819 340 A HN 0.465 nan 8.150 nan 0.000 0.442 341 S N -0.665 115.071 115.700 0.061 0.000 2.368 341 S HA -0.203 4.262 4.470 -0.008 0.000 0.224 341 S C 2.052 176.708 174.600 0.094 0.000 1.029 341 S CA 1.728 59.991 58.200 0.105 0.000 0.988 341 S CB -0.567 62.735 63.200 0.170 0.000 0.838 341 S HN 0.473 nan 8.310 nan 0.000 0.462 342 M N 0.970 120.596 119.600 0.044 0.000 2.065 342 M HA -0.038 4.437 4.480 -0.008 0.000 0.259 342 M C 2.270 178.492 176.300 -0.130 0.000 1.069 342 M CA 1.758 56.976 55.300 -0.137 0.000 1.110 342 M CB -0.402 32.038 32.600 -0.266 0.000 1.328 342 M HN 0.213 nan 8.290 nan 0.000 0.405 343 M N -0.060 119.486 119.600 -0.089 0.000 2.108 343 M HA -0.115 4.361 4.480 -0.008 0.000 0.261 343 M C 2.294 178.565 176.300 -0.048 0.000 1.066 343 M CA 1.961 57.216 55.300 -0.074 0.000 1.107 343 M CB -2.108 30.456 32.600 -0.060 0.000 1.356 343 M HN 0.550 nan 8.290 nan 0.000 0.406 344 G N -0.080 108.709 108.800 -0.019 0.000 2.446 344 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.217 344 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.217 344 G C 1.682 176.587 174.900 0.007 0.000 1.168 344 G CA 0.599 45.701 45.100 0.004 0.000 0.771 344 G HN 0.419 nan 8.290 nan 0.000 0.551 345 L N -0.150 121.076 121.223 0.005 0.000 2.017 345 L HA -0.042 4.293 4.340 -0.008 0.000 0.208 345 L C 2.954 179.798 176.870 -0.043 0.000 1.073 345 L CA 0.740 55.584 54.840 0.006 0.000 0.745 345 L CB -0.422 41.640 42.059 0.005 0.000 0.894 345 L HN 0.195 nan 8.230 nan 0.000 0.432 346 L N -0.662 120.491 121.223 -0.117 0.000 2.056 346 L HA -0.159 4.176 4.340 -0.008 0.000 0.207 346 L C 2.845 179.698 176.870 -0.029 0.000 1.078 346 L CA 1.833 56.582 54.840 -0.152 0.000 0.749 346 L CB -0.985 40.925 42.059 -0.248 0.000 0.901 346 L HN 0.455 nan 8.230 nan 0.000 0.433 347 T N -3.293 111.255 114.554 -0.009 0.000 2.904 347 T HA -0.165 4.180 4.350 -0.008 0.000 0.267 347 T C 1.791 176.513 174.700 0.036 0.000 1.059 347 T CA 1.120 63.237 62.100 0.028 0.000 1.137 347 T CB -0.460 68.418 68.868 0.018 0.000 0.879 347 T HN 0.242 nan 8.240 nan 0.000 0.467 348 N N 1.512 120.230 118.700 0.030 0.000 2.069 348 N HA -0.114 4.622 4.740 -0.008 0.000 0.191 348 N C 1.949 177.496 175.510 0.061 0.000 1.031 348 N CA 1.568 54.644 53.050 0.043 0.000 0.852 348 N CB -0.574 37.942 38.487 0.048 0.000 1.018 348 N HN 0.388 nan 8.380 nan 0.000 0.423 349 L N 1.315 122.576 121.223 0.063 0.000 1.989 349 L HA -0.040 4.295 4.340 -0.008 0.000 0.211 349 L C 2.435 179.365 176.870 0.101 0.000 1.071 349 L CA 2.229 57.120 54.840 0.085 0.000 0.749 349 L CB -1.192 40.916 42.059 0.082 0.000 0.890 349 L HN 0.240 nan 8.230 nan 0.000 0.431 350 A N -0.749 122.135 122.820 0.106 0.000 1.902 350 A HA -0.306 4.009 4.320 -0.008 0.000 0.217 350 A C 2.069 179.719 177.584 0.109 0.000 1.181 350 A CA 1.937 54.059 52.037 0.142 0.000 0.623 350 A CB -1.162 17.949 19.000 0.185 0.000 0.818 350 A HN 0.661 nan 8.150 nan 0.000 0.443 351 D N -0.889 119.551 120.400 0.068 0.000 2.104 351 D HA -0.195 4.440 4.640 -0.008 0.000 0.194 351 D C 2.129 178.458 176.300 0.049 0.000 0.994 351 D CA 1.590 55.608 54.000 0.029 0.000 0.830 351 D CB -0.112 40.699 40.800 0.017 0.000 0.959 351 D HN 0.417 nan 8.370 nan 0.000 0.452 352 R N -0.186 120.361 120.500 0.080 0.000 2.148 352 R HA -0.044 4.291 4.340 -0.008 0.000 0.227 352 R C 2.220 178.634 176.300 0.190 0.000 1.103 352 R CA 1.156 57.325 56.100 0.116 0.000 0.983 352 R CB -0.076 30.304 30.300 0.133 0.000 0.874 352 R HN 0.433 nan 8.270 nan 0.000 0.451 353 E N 0.487 120.788 120.200 0.168 0.000 2.208 353 E HA -0.105 4.240 4.350 -0.008 0.000 0.193 353 E C 1.941 178.643 176.600 0.171 0.000 0.988 353 E CA 0.553 57.066 56.400 0.188 0.000 0.828 353 E CB 0.055 29.835 29.700 0.133 0.000 0.763 353 E HN 0.286 nan 8.360 nan 0.000 0.478 354 L N 0.602 121.896 121.223 0.119 0.000 2.079 354 L HA -0.195 4.141 4.340 -0.008 0.000 0.210 354 L C 2.395 179.305 176.870 0.067 0.000 1.081 354 L CA 0.810 55.700 54.840 0.083 0.000 0.752 354 L CB -0.321 41.733 42.059 -0.008 0.000 0.896 354 L HN 0.069 nan 8.230 nan 0.000 0.433 355 V N -1.033 118.898 119.914 0.027 0.000 2.358 355 V HA -0.290 3.826 4.120 -0.008 0.000 0.246 355 V C 2.445 178.500 176.094 -0.064 0.000 1.047 355 V CA 1.583 63.853 62.300 -0.049 0.000 1.035 355 V CB -0.787 30.960 31.823 -0.127 0.000 0.658 355 V HN 0.470 nan 8.190 nan 0.000 0.452 356 H N -0.995 118.122 119.070 0.078 0.000 2.389 356 H HA -0.079 4.472 4.556 -0.008 0.000 0.299 356 H C 2.240 177.656 175.328 0.146 0.000 1.081 356 H CA 1.895 58.001 56.048 0.096 0.000 1.345 356 H CB -0.089 29.718 29.762 0.074 0.000 1.393 356 H HN 0.381 nan 8.280 nan 0.000 0.520 357 M N 0.643 120.390 119.600 0.245 0.000 2.086 357 M HA -0.143 4.333 4.480 -0.008 0.000 0.261 357 M C 2.083 178.587 176.300 0.340 0.000 1.067 357 M CA 1.481 56.954 55.300 0.288 0.000 1.116 357 M CB -0.129 32.598 32.600 0.212 0.000 1.348 357 M HN 0.097 nan 8.290 nan 0.000 0.407 358 I N 0.770 121.456 120.570 0.193 0.000 2.264 358 I HA -0.331 3.835 4.170 -0.008 0.000 0.248 358 I C 1.551 177.731 176.117 0.104 0.000 1.111 358 I CA 1.490 62.866 61.300 0.128 0.000 1.382 358 I CB -0.540 37.512 38.000 0.086 0.000 1.060 358 I HN 0.415 nan 8.210 nan 0.000 0.418 359 N N -0.461 118.315 118.700 0.126 0.000 2.354 359 N HA -0.187 4.548 4.740 -0.008 0.000 0.179 359 N C 1.452 177.043 175.510 0.135 0.000 1.021 359 N CA 0.713 53.828 53.050 0.109 0.000 0.887 359 N CB -0.231 38.314 38.487 0.097 0.000 0.974 359 N HN 0.470 nan 8.380 nan 0.000 0.437 360 W N 1.615 122.918 121.300 0.006 0.000 2.388 360 W HA 0.014 4.649 4.660 -0.042 0.000 0.294 360 W C 2.037 178.493 176.519 -0.105 0.000 1.212 360 W CA 1.385 58.715 57.345 -0.024 0.000 1.271 360 W CB -0.268 29.186 29.460 -0.011 0.000 1.126 360 W HN -0.002 nan 8.180 nan 0.000 0.535 361 A N 0.905 123.466 122.820 -0.432 0.000 1.930 361 A HA -0.159 4.157 4.320 -0.008 0.000 0.217 361 A C 1.892 179.016 177.584 -0.767 0.000 1.175 361 A CA 1.832 53.214 52.037 -1.091 0.000 0.627 361 A CB -0.662 17.770 19.000 -0.946 0.000 0.815 361 A HN 0.379 nan 8.150 nan 0.000 0.443 362 K N -0.497 119.764 120.400 -0.232 0.000 2.280 362 K HA -0.035 4.281 4.320 -0.008 0.000 0.202 362 K C 1.816 178.387 176.600 -0.048 0.000 1.047 362 K CA 0.961 57.273 56.287 0.041 0.000 0.942 362 K CB -0.068 32.476 32.500 0.073 0.000 0.739 362 K HN 0.316 nan 8.250 nan 0.000 0.457 363 R N 0.583 120.974 120.500 -0.182 0.000 2.310 363 R HA 0.087 4.422 4.340 -0.008 0.000 0.202 363 R C -0.192 175.963 176.300 -0.241 0.000 0.933 363 R CA 0.101 56.107 56.100 -0.157 0.000 1.054 363 R CB 0.343 30.586 30.300 -0.094 0.000 0.985 363 R HN -0.046 nan 8.270 nan 0.000 0.489 364 V N 4.061 123.734 119.914 -0.402 0.000 2.439 364 V HA 0.109 4.225 4.120 -0.008 0.000 0.271 364 V C -2.087 173.941 176.094 -0.110 0.000 1.040 364 V CA -1.664 60.424 62.300 -0.354 0.000 1.002 364 V CB 0.948 32.409 31.823 -0.603 0.000 1.000 364 V HN -0.013 nan 8.190 nan 0.000 0.477 365 P HA 0.179 nan 4.420 nan 0.000 0.261 365 P C 0.973 178.287 177.300 0.023 0.000 1.183 365 P CA 1.364 64.455 63.100 -0.014 0.000 0.761 365 P CB 0.479 32.166 31.700 -0.022 0.000 0.785 366 G N 2.466 111.309 108.800 0.071 0.000 2.195 366 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.246 366 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.246 366 G C 0.715 175.718 174.900 0.172 0.000 0.984 366 G CA 0.125 45.312 45.100 0.145 0.000 0.633 366 G HN 0.513 nan 8.290 nan 0.000 0.525 367 F N 1.679 121.617 119.950 -0.021 0.000 2.234 367 F HA 0.134 4.659 4.527 -0.005 0.000 0.296 367 F C 2.527 178.315 175.800 -0.019 0.000 1.089 367 F CA 2.215 60.195 58.000 -0.034 0.000 1.343 367 F CB 0.142 39.068 39.000 -0.124 0.000 1.040 367 F HN 0.322 nan 8.300 nan 0.000 0.498 368 V N -2.929 116.993 119.914 0.013 0.000 3.217 368 V HA -0.088 4.027 4.120 -0.008 0.000 0.264 368 V C 1.449 177.472 176.094 -0.118 0.000 1.135 368 V CA 1.367 63.624 62.300 -0.071 0.000 1.142 368 V CB -0.857 30.969 31.823 0.004 0.000 0.754 368 V HN 0.137 nan 8.190 nan 0.000 0.484 369 D N 1.263 121.607 120.400 -0.093 0.000 2.263 369 D HA 0.057 4.692 4.640 -0.008 0.000 0.208 369 D C 0.931 177.098 176.300 -0.222 0.000 0.971 369 D CA 0.789 54.697 54.000 -0.152 0.000 0.867 369 D CB -0.146 40.552 40.800 -0.171 0.000 0.929 369 D HN 0.455 nan 8.370 nan 0.000 0.492 370 L N 0.928 122.008 121.223 -0.238 0.000 2.439 370 L HA 0.168 4.503 4.340 -0.008 0.000 0.261 370 L C 1.234 177.955 176.870 -0.249 0.000 1.153 370 L CA -0.696 53.985 54.840 -0.265 0.000 0.808 370 L CB 0.582 42.452 42.059 -0.316 0.000 1.126 370 L HN -0.066 nan 8.230 nan 0.000 0.460 371 T N -1.061 113.366 114.554 -0.211 0.000 2.855 371 T HA 0.000 4.346 4.350 -0.008 0.000 0.322 371 T C 1.002 175.597 174.700 -0.175 0.000 1.088 371 T CA -0.527 61.476 62.100 -0.161 0.000 1.104 371 T CB 0.692 69.497 68.868 -0.105 0.000 0.996 371 T HN 0.511 nan 8.240 nan 0.000 0.549 372 L N 1.229 122.335 121.223 -0.195 0.000 2.079 372 L HA -0.118 4.217 4.340 -0.008 0.000 0.210 372 L C 2.520 179.266 176.870 -0.208 0.000 1.081 372 L CA 1.865 56.561 54.840 -0.239 0.000 0.752 372 L CB -1.140 40.717 42.059 -0.335 0.000 0.896 372 L HN 0.795 nan 8.230 nan 0.000 0.433 373 H N -0.994 118.066 119.070 -0.017 0.000 2.462 373 H HA -0.022 4.529 4.556 -0.008 0.000 0.292 373 H C 1.539 176.917 175.328 0.084 0.000 1.049 373 H CA 1.233 57.299 56.048 0.029 0.000 1.334 373 H CB 0.002 29.769 29.762 0.009 0.000 1.404 373 H HN 0.429 nan 8.280 nan 0.000 0.544 374 D N 0.652 121.120 120.400 0.114 0.000 2.194 374 D HA -0.074 4.562 4.640 -0.008 0.000 0.204 374 D C 2.183 178.610 176.300 0.212 0.000 0.964 374 D CA 0.538 54.642 54.000 0.174 0.000 0.846 374 D CB -0.030 40.672 40.800 -0.163 0.000 0.962 374 D HN 0.424 nan 8.370 nan 0.000 0.490 375 Q N 0.263 120.052 119.800 -0.019 0.000 2.050 375 Q HA -0.091 4.244 4.340 -0.008 0.000 0.202 375 Q C 2.331 178.488 176.000 0.261 0.000 0.980 375 Q CA 0.889 56.659 55.803 -0.055 0.000 0.840 375 Q CB 0.002 28.597 28.738 -0.237 0.000 0.898 375 Q HN 0.131 nan 8.270 nan 0.000 0.424 376 V N 0.375 120.406 119.914 0.195 0.000 2.287 376 V HA -0.307 3.808 4.120 -0.008 0.000 0.248 376 V C 2.165 178.411 176.094 0.253 0.000 1.053 376 V CA 2.366 64.792 62.300 0.211 0.000 1.027 376 V CB -0.676 31.256 31.823 0.182 0.000 0.646 376 V HN 0.443 nan 8.190 nan 0.000 0.447 377 H N -0.086 119.110 119.070 0.210 0.000 2.321 377 H HA -0.117 4.435 4.556 -0.007 0.000 0.300 377 H C 2.047 177.482 175.328 0.178 0.000 1.087 377 H CA 1.973 58.136 56.048 0.192 0.000 1.319 377 H CB -0.264 29.649 29.762 0.252 0.000 1.379 377 H HN 0.318 nan 8.280 nan 0.000 0.501 378 L N -0.361 120.964 121.223 0.169 0.000 2.046 378 L HA -0.170 4.165 4.340 -0.008 0.000 0.208 378 L C 2.529 179.490 176.870 0.151 0.000 1.077 378 L CA 1.083 55.997 54.840 0.123 0.000 0.747 378 L CB -0.393 41.885 42.059 0.364 0.000 0.896 378 L HN 0.329 nan 8.230 nan 0.000 0.432 379 L N -0.745 120.625 121.223 0.245 0.000 2.072 379 L HA -0.090 4.245 4.340 -0.008 0.000 0.205 379 L C 1.431 178.486 176.870 0.310 0.000 1.079 379 L CA 0.512 55.507 54.840 0.259 0.000 0.752 379 L CB -0.229 41.980 42.059 0.251 0.000 0.906 379 L HN 0.255 nan 8.230 nan 0.000 0.436 383 W N 0.264 121.617 121.300 0.088 0.000 2.318 383 W HA -0.188 4.466 4.660 -0.010 0.000 0.313 383 W C 1.148 177.685 176.519 0.030 0.000 1.221 383 W CA 1.664 59.050 57.345 0.067 0.000 1.266 383 W CB -1.114 28.395 29.460 0.081 0.000 1.150 383 W HN 0.328 nan 8.180 nan 0.000 0.496 384 L N 1.843 122.443 121.223 -1.037 0.000 2.141 384 L HA -0.083 4.252 4.340 -0.008 0.000 0.209 384 L C 2.584 179.229 176.870 -0.375 0.000 1.094 384 L CA 1.989 56.275 54.840 -0.925 0.000 0.763 384 L CB -0.878 40.407 42.059 -1.290 0.000 0.908 384 L HN 0.008 nan 8.230 nan 0.000 0.437 385 E N -0.694 119.338 120.200 -0.280 0.000 2.106 385 E HA -0.183 4.163 4.350 -0.008 0.000 0.192 385 E C 2.106 178.673 176.600 -0.056 0.000 0.984 385 E CA 1.025 57.349 56.400 -0.126 0.000 0.806 385 E CB 0.022 29.674 29.700 -0.080 0.000 0.750 385 E HN 0.417 nan 8.360 nan 0.000 0.458 386 I N 0.932 121.479 120.570 -0.038 0.000 2.286 386 I HA -0.216 3.950 4.170 -0.008 0.000 0.245 386 I C 2.386 178.488 176.117 -0.026 0.000 1.104 386 I CA 1.085 62.365 61.300 -0.033 0.000 1.397 386 I CB -0.908 37.086 38.000 -0.011 0.000 1.072 386 I HN 0.174 nan 8.210 nan 0.000 0.417 387 L N -0.314 120.915 121.223 0.010 0.000 2.046 387 L HA -0.211 4.125 4.340 -0.008 0.000 0.208 387 L C 2.716 179.589 176.870 0.004 0.000 1.077 387 L CA 1.377 56.238 54.840 0.035 0.000 0.747 387 L CB -0.408 41.713 42.059 0.103 0.000 0.896 387 L HN 0.194 nan 8.230 nan 0.000 0.432 388 M N -0.758 118.825 119.600 -0.029 0.000 2.132 388 M HA -0.232 4.243 4.480 -0.008 0.000 0.263 388 M C 2.374 178.663 176.300 -0.019 0.000 1.065 388 M CA 1.768 57.039 55.300 -0.049 0.000 1.122 388 M CB -0.224 32.334 32.600 -0.070 0.000 1.365 388 M HN 0.227 nan 8.290 nan 0.000 0.411 389 I N 0.016 120.623 120.570 0.063 0.000 2.394 389 I HA -0.164 4.001 4.170 -0.008 0.000 0.251 389 I C 2.160 178.468 176.117 0.318 0.000 1.136 389 I CA 1.302 62.731 61.300 0.216 0.000 1.425 389 I CB -0.332 37.839 38.000 0.286 0.000 1.079 389 I HN 0.276 nan 8.210 nan 0.000 0.425 390 G N 1.101 110.037 108.800 0.227 0.000 2.433 390 G HA2 -0.313 3.643 3.960 -0.008 0.000 0.216 390 G HA3 -0.313 3.643 3.960 -0.008 0.000 0.216 390 G C 1.549 176.471 174.900 0.038 0.000 1.186 390 G CA 0.965 46.192 45.100 0.212 0.000 0.779 390 G HN 0.399 nan 8.290 nan 0.000 0.543 391 L N 0.868 122.051 121.223 -0.067 0.000 2.012 391 L HA -0.072 4.263 4.340 -0.008 0.000 0.210 391 L C 2.914 179.612 176.870 -0.286 0.000 1.073 391 L CA 1.670 56.366 54.840 -0.239 0.000 0.748 391 L CB -0.661 41.194 42.059 -0.339 0.000 0.891 391 L HN 0.089 nan 8.230 nan 0.000 0.431 392 V N -0.701 119.071 119.914 -0.237 0.000 2.343 392 V HA -0.325 3.791 4.120 -0.008 0.000 0.247 392 V C 2.203 178.156 176.094 -0.236 0.000 1.051 392 V CA 2.202 64.293 62.300 -0.348 0.000 1.036 392 V CB -1.019 30.499 31.823 -0.508 0.000 0.654 392 V HN 0.778 nan 8.190 nan 0.000 0.451 393 W N 1.309 122.477 121.300 -0.221 0.000 2.358 393 W HA -0.177 4.517 4.660 0.057 0.000 0.303 393 W C 2.529 178.874 176.519 -0.290 0.000 1.208 393 W CA 1.520 58.708 57.345 -0.261 0.000 1.274 393 W CB -0.196 28.715 29.460 -0.915 0.000 1.138 393 W HN 0.179 nan 8.180 nan 0.000 0.515 394 R N 0.179 120.416 120.500 -0.438 0.000 2.152 394 R HA -0.090 4.245 4.340 -0.008 0.000 0.232 394 R C 2.063 178.127 176.300 -0.393 0.000 1.117 394 R CA 1.660 57.477 56.100 -0.472 0.000 0.981 394 R CB -0.505 29.611 30.300 -0.306 0.000 0.870 394 R HN 0.037 nan 8.270 nan 0.000 0.451 395 S N 0.473 115.962 115.700 -0.351 0.000 2.575 395 S HA 0.095 4.561 4.470 -0.008 0.000 0.215 395 S C 1.549 176.036 174.600 -0.188 0.000 0.966 395 S CA -0.008 58.034 58.200 -0.264 0.000 0.911 395 S CB 0.164 63.161 63.200 -0.339 0.000 0.780 395 S HN 0.220 nan 8.310 nan 0.000 0.514 396 M N 1.873 121.306 119.600 -0.278 0.000 2.073 396 M HA -0.170 4.305 4.480 -0.008 0.000 0.258 396 M C 2.125 178.309 176.300 -0.193 0.000 1.070 396 M CA 1.654 56.816 55.300 -0.230 0.000 1.103 396 M CB -0.293 32.113 32.600 -0.323 0.000 1.321 396 M HN 0.376 nan 8.290 nan 0.000 0.405 397 E N -0.378 119.677 120.200 -0.242 0.000 2.321 397 E HA -0.088 4.258 4.350 -0.008 0.000 0.189 397 E C -0.861 175.425 176.600 -0.523 0.000 1.125 397 E CA 0.321 56.525 56.400 -0.327 0.000 1.005 397 E CB -0.380 29.117 29.700 -0.339 0.000 1.140 397 E HN 0.581 nan 8.360 nan 0.000 0.457 398 H N 0.440 119.410 119.070 -0.167 0.000 2.429 398 H HA 0.326 4.876 4.556 -0.010 0.000 0.231 398 H C -2.592 172.662 175.328 -0.124 0.000 1.416 398 H CA -1.903 54.064 56.048 -0.135 0.000 1.443 398 H CB 0.909 30.583 29.762 -0.147 0.000 1.591 398 H HN 0.196 nan 8.280 nan 0.000 0.507 399 P HA -0.008 nan 4.420 nan 0.000 0.263 399 P C 1.251 178.534 177.300 -0.029 0.000 1.175 399 P CA 1.541 64.613 63.100 -0.048 0.000 0.761 399 P CB 0.707 32.376 31.700 -0.051 0.000 0.794 400 G N 1.681 110.457 108.800 -0.041 0.000 2.189 400 G HA2 -0.276 3.680 3.960 -0.008 0.000 0.267 400 G HA3 -0.276 3.680 3.960 -0.008 0.000 0.267 400 G C 0.024 174.905 174.900 -0.032 0.000 0.975 400 G CA 0.261 45.344 45.100 -0.028 0.000 0.644 400 G HN 0.573 nan 8.290 nan 0.000 0.537 401 K N -0.619 119.748 120.400 -0.054 0.000 2.385 401 K HA 0.756 5.072 4.320 -0.008 0.000 0.248 401 K C -0.588 175.889 176.600 -0.205 0.000 0.955 401 K CA -0.935 55.300 56.287 -0.086 0.000 0.816 401 K CB 2.115 34.592 32.500 -0.039 0.000 1.250 401 K HN 0.076 nan 8.250 nan 0.000 0.434 402 L N 2.940 123.987 121.223 -0.295 0.000 2.316 402 L HA 0.387 4.722 4.340 -0.008 0.000 0.280 402 L C -0.460 176.103 176.870 -0.513 0.000 1.006 402 L CA -0.652 53.865 54.840 -0.540 0.000 0.836 402 L CB 1.282 42.820 42.059 -0.868 0.000 1.221 402 L HN 0.439 nan 8.230 nan 0.000 0.418 403 L N 3.463 124.379 121.223 -0.511 0.000 2.399 403 L HA 0.187 4.523 4.340 -0.008 0.000 0.257 403 L C 0.664 177.310 176.870 -0.373 0.000 1.236 403 L CA -0.078 54.520 54.840 -0.403 0.000 1.144 403 L CB -0.042 41.742 42.059 -0.458 0.000 1.379 403 L HN 0.539 nan 8.230 nan 0.000 0.414 404 F N 2.413 122.240 119.950 -0.205 0.000 2.126 404 F HA -0.059 4.465 4.527 -0.005 0.000 0.299 404 F C 1.490 177.211 175.800 -0.131 0.000 1.096 404 F CA 1.185 59.093 58.000 -0.154 0.000 1.255 404 F CB -0.172 38.753 39.000 -0.126 0.000 0.997 404 F HN 0.504 nan 8.300 nan 0.000 0.479 405 A N -1.813 121.034 122.820 0.046 0.000 2.594 405 A HA 0.536 4.852 4.320 -0.008 0.000 0.291 405 A C -2.074 175.454 177.584 -0.092 0.000 1.105 405 A CA -1.154 50.849 52.037 -0.057 0.000 0.694 405 A CB 0.486 19.501 19.000 0.025 0.000 1.291 405 A HN -0.162 nan 8.150 nan 0.000 0.410 406 P HA -0.126 nan 4.420 nan 0.000 0.218 406 P C 0.698 178.049 177.300 0.085 0.000 1.148 406 P CA 1.727 64.771 63.100 -0.093 0.000 0.822 406 P CB 0.058 31.667 31.700 -0.152 0.000 0.784 407 N N -0.815 118.014 118.700 0.214 0.000 2.276 407 N HA 0.062 4.797 4.740 -0.008 0.000 0.212 407 N C -0.047 175.637 175.510 0.291 0.000 1.127 407 N CA 0.080 53.292 53.050 0.269 0.000 0.834 407 N CB -0.231 38.455 38.487 0.331 0.000 1.014 407 N HN 0.092 nan 8.380 nan 0.000 0.491 408 L N 0.675 122.010 121.223 0.186 0.000 2.511 408 L HA 0.451 4.787 4.340 -0.008 0.000 0.252 408 L C -1.605 175.332 176.870 0.111 0.000 1.542 408 L CA -0.685 54.250 54.840 0.158 0.000 0.822 408 L CB 0.799 42.935 42.059 0.129 0.000 1.050 408 L HN 0.064 nan 8.230 nan 0.000 0.516 409 L N 2.677 123.944 121.223 0.074 0.000 2.262 409 L HA 0.634 4.969 4.340 -0.008 0.000 0.288 409 L C -1.252 175.647 176.870 0.049 0.000 1.035 409 L CA 0.040 54.876 54.840 -0.007 0.000 0.820 409 L CB 0.877 42.878 42.059 -0.096 0.000 1.204 409 L HN 0.349 nan 8.230 nan 0.000 0.424 410 L N 3.987 125.249 121.223 0.063 0.000 2.334 410 L HA 0.573 4.908 4.340 -0.008 0.000 0.273 410 L C -0.469 176.452 176.870 0.085 0.000 1.013 410 L CA -0.975 53.930 54.840 0.108 0.000 0.816 410 L CB 1.639 43.816 42.059 0.196 0.000 1.278 410 L HN 0.504 nan 8.230 nan 0.000 0.431 411 D N 0.475 120.946 120.400 0.119 0.000 2.388 411 D HA 0.140 4.775 4.640 -0.008 0.000 0.254 411 D C 0.931 177.349 176.300 0.197 0.000 1.111 411 D CA -0.549 53.515 54.000 0.107 0.000 0.993 411 D CB 1.244 42.093 40.800 0.082 0.000 1.118 411 D HN 0.504 nan 8.370 nan 0.000 0.502 412 R N 0.744 121.343 120.500 0.164 0.000 2.120 412 R HA -0.121 4.215 4.340 -0.008 0.000 0.234 412 R C 0.725 177.087 176.300 0.104 0.000 1.123 412 R CA 1.208 57.435 56.100 0.212 0.000 0.975 412 R CB -0.153 30.218 30.300 0.118 0.000 0.866 412 R HN 0.224 nan 8.270 nan 0.000 0.446 413 N N 1.019 119.758 118.700 0.064 0.000 2.381 413 N HA -0.128 4.607 4.740 -0.008 0.000 0.182 413 N C 1.247 176.750 175.510 -0.012 0.000 1.025 413 N CA 1.164 54.224 53.050 0.016 0.000 0.888 413 N CB -0.013 38.490 38.487 0.026 0.000 0.965 413 N HN 0.550 nan 8.380 nan 0.000 0.438 414 Q N -0.528 119.283 119.800 0.019 0.000 2.432 414 Q HA 0.122 4.457 4.340 -0.008 0.000 0.205 414 Q C 1.860 177.731 176.000 -0.216 0.000 0.945 414 Q CA 0.416 56.191 55.803 -0.047 0.000 0.924 414 Q CB 0.137 28.875 28.738 0.001 0.000 1.016 414 Q HN 0.315 nan 8.270 nan 0.000 0.503 415 G N 1.150 109.738 108.800 -0.353 0.000 2.471 415 G HA2 -0.141 3.814 3.960 -0.008 0.000 0.219 415 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.219 415 G C 0.550 175.101 174.900 -0.582 0.000 1.125 415 G CA 0.250 44.691 45.100 -1.100 0.000 0.775 415 G HN 0.137 nan 8.290 nan 0.000 0.548 419 E N 2.810 123.004 120.200 -0.009 0.000 2.480 419 E HA 0.347 4.692 4.350 -0.008 0.000 0.258 419 E C 1.266 177.916 176.600 0.083 0.000 0.984 419 E CA 1.277 57.683 56.400 0.010 0.000 0.930 419 E CB 0.578 30.287 29.700 0.016 0.000 0.936 419 E HN 1.565 nan 8.360 nan 0.000 0.466 420 G N 4.249 113.021 108.800 -0.047 0.000 2.189 420 G HA2 -0.357 3.598 3.960 -0.008 0.000 0.267 420 G HA3 -0.357 3.598 3.960 -0.008 0.000 0.267 420 G C 0.643 175.225 174.900 -0.531 0.000 0.975 420 G CA 0.645 45.642 45.100 -0.171 0.000 0.644 420 G HN 0.651 nan 8.290 nan 0.000 0.537 421 M N -0.270 119.067 119.600 -0.438 0.000 2.388 421 M HA 0.270 4.745 4.480 -0.008 0.000 0.265 421 M C 2.393 178.399 176.300 -0.490 0.000 1.088 421 M CA 1.710 56.684 55.300 -0.543 0.000 1.134 421 M CB 0.032 32.408 32.600 -0.374 0.000 1.384 421 M HN 0.255 nan 8.290 nan 0.000 0.447 422 V N 0.708 120.379 119.914 -0.405 0.000 2.490 422 V HA -0.244 3.872 4.120 -0.008 0.000 0.250 422 V C 1.676 177.706 176.094 -0.107 0.000 1.061 422 V CA 2.101 64.229 62.300 -0.286 0.000 1.064 422 V CB -0.341 31.365 31.823 -0.195 0.000 0.670 422 V HN 0.488 nan 8.190 nan 0.000 0.461 423 E N 0.182 120.306 120.200 -0.128 0.000 2.118 423 E HA -0.170 4.176 4.350 -0.008 0.000 0.195 423 E C 2.020 178.607 176.600 -0.022 0.000 0.992 423 E CA 1.595 57.955 56.400 -0.067 0.000 0.804 423 E CB -0.304 29.344 29.700 -0.087 0.000 0.741 423 E HN 0.532 nan 8.360 nan 0.000 0.458 424 I N -0.090 120.455 120.570 -0.043 0.000 2.163 424 I HA -0.216 3.949 4.170 -0.008 0.000 0.240 424 I C 2.159 178.391 176.117 0.192 0.000 1.081 424 I CA 1.310 62.643 61.300 0.055 0.000 1.353 424 I CB -1.285 36.754 38.000 0.065 0.000 1.054 424 I HN 0.123 nan 8.210 nan 0.000 0.407 425 F N 1.605 121.524 119.950 -0.051 0.000 2.087 425 F HA -0.312 4.212 4.527 -0.005 0.000 0.299 425 F C 2.445 178.213 175.800 -0.053 0.000 1.100 425 F CA 1.205 59.185 58.000 -0.033 0.000 1.226 425 F CB -0.274 38.715 39.000 -0.019 0.000 0.983 425 F HN 0.177 nan 8.300 nan 0.000 0.479 426 D N 0.041 120.531 120.400 0.149 0.000 2.144 426 D HA -0.188 4.447 4.640 -0.008 0.000 0.199 426 D C 2.225 178.536 176.300 0.018 0.000 0.984 426 D CA 1.329 55.364 54.000 0.058 0.000 0.834 426 D CB -0.334 40.489 40.800 0.039 0.000 0.955 426 D HN 0.322 nan 8.370 nan 0.000 0.465 427 M N -0.149 119.468 119.600 0.028 0.000 2.175 427 M HA -0.070 4.405 4.480 -0.008 0.000 0.264 427 M C 2.274 178.552 176.300 -0.037 0.000 1.063 427 M CA 0.857 56.168 55.300 0.017 0.000 1.119 427 M CB -0.109 32.523 32.600 0.053 0.000 1.377 427 M HN -0.014 nan 8.290 nan 0.000 0.415 428 L N -0.016 121.168 121.223 -0.065 0.000 2.027 428 L HA -0.198 4.137 4.340 -0.008 0.000 0.206 428 L C 2.351 179.096 176.870 -0.208 0.000 1.074 428 L CA 1.113 55.856 54.840 -0.162 0.000 0.745 428 L CB -0.645 41.283 42.059 -0.218 0.000 0.898 428 L HN 0.290 nan 8.230 nan 0.000 0.433 429 L N -0.326 120.799 121.223 -0.163 0.000 2.042 429 L HA -0.232 4.103 4.340 -0.008 0.000 0.210 429 L C 2.879 179.668 176.870 -0.134 0.000 1.076 429 L CA 1.263 56.011 54.840 -0.153 0.000 0.749 429 L CB -0.759 41.246 42.059 -0.089 0.000 0.893 429 L HN 0.263 nan 8.230 nan 0.000 0.432 430 A N -0.521 122.240 122.820 -0.098 0.000 1.933 430 A HA -0.203 4.112 4.320 -0.008 0.000 0.218 430 A C 2.347 179.855 177.584 -0.126 0.000 1.175 430 A CA 2.351 54.337 52.037 -0.085 0.000 0.628 430 A CB -0.878 18.093 19.000 -0.048 0.000 0.814 430 A HN 0.424 nan 8.150 nan 0.000 0.444 431 T N -0.771 113.675 114.554 -0.180 0.000 2.821 431 T HA -0.096 4.250 4.350 -0.008 0.000 0.267 431 T C 2.240 176.659 174.700 -0.468 0.000 1.046 431 T CA 1.539 63.474 62.100 -0.274 0.000 1.139 431 T CB -0.247 68.435 68.868 -0.311 0.000 0.871 431 T HN 0.547 nan 8.240 nan 0.000 0.454 432 S N 0.972 116.407 115.700 -0.440 0.000 2.368 432 S HA -0.118 4.347 4.470 -0.008 0.000 0.224 432 S C 2.369 176.867 174.600 -0.170 0.000 1.029 432 S CA 1.666 59.617 58.200 -0.415 0.000 0.988 432 S CB -0.640 62.365 63.200 -0.325 0.000 0.838 432 S HN 0.431 nan 8.310 nan 0.000 0.462 433 S N 1.038 116.662 115.700 -0.127 0.000 2.374 433 S HA -0.197 4.268 4.470 -0.008 0.000 0.227 433 S C 2.068 176.665 174.600 -0.005 0.000 1.037 433 S CA 1.877 60.042 58.200 -0.058 0.000 1.024 433 S CB -0.565 62.600 63.200 -0.058 0.000 0.861 433 S HN 0.601 nan 8.310 nan 0.000 0.456 434 R N 0.062 120.563 120.500 0.002 0.000 2.075 434 R HA 0.060 4.396 4.340 -0.008 0.000 0.232 434 R C 1.819 178.255 176.300 0.226 0.000 1.126 434 R CA 1.682 57.828 56.100 0.076 0.000 0.963 434 R CB -1.163 29.162 30.300 0.042 0.000 0.858 434 R HN 0.444 nan 8.270 nan 0.000 0.435 435 F N 0.751 120.695 119.950 -0.010 0.000 2.161 435 F HA -0.090 4.442 4.527 0.008 0.000 0.300 435 F C 2.395 178.207 175.800 0.021 0.000 1.089 435 F CA 1.484 59.504 58.000 0.034 0.000 1.282 435 F CB -0.712 38.329 39.000 0.068 0.000 1.010 435 F HN 0.103 nan 8.300 nan 0.000 0.485 436 R N -0.427 120.188 120.500 0.192 0.000 2.075 436 R HA -0.135 4.200 4.340 -0.008 0.000 0.232 436 R C 2.286 178.617 176.300 0.051 0.000 1.126 436 R CA 1.172 57.317 56.100 0.076 0.000 0.963 436 R CB -0.222 30.087 30.300 0.015 0.000 0.858 436 R HN 0.218 nan 8.270 nan 0.000 0.435 437 M N -0.422 119.209 119.600 0.051 0.000 2.159 437 M HA -0.183 4.292 4.480 -0.008 0.000 0.263 437 M C 1.992 178.310 176.300 0.030 0.000 1.063 437 M CA 1.706 57.024 55.300 0.030 0.000 1.110 437 M CB 0.043 32.657 32.600 0.023 0.000 1.374 437 M HN 0.204 nan 8.290 nan 0.000 0.411 438 M N -0.931 118.696 119.600 0.045 0.000 2.541 438 M HA 0.028 4.503 4.480 -0.008 0.000 0.252 438 M C 0.365 176.678 176.300 0.022 0.000 1.125 438 M CA 0.136 55.451 55.300 0.024 0.000 1.091 438 M CB -0.225 32.382 32.600 0.012 0.000 1.420 438 M HN 0.265 nan 8.290 nan 0.000 0.486 439 N N 1.970 120.694 118.700 0.040 0.000 2.738 439 N HA -0.166 4.569 4.740 -0.008 0.000 0.249 439 N C -0.732 174.811 175.510 0.055 0.000 1.047 439 N CA 0.113 53.190 53.050 0.044 0.000 0.707 439 N CB -1.251 37.250 38.487 0.023 0.000 0.937 439 N HN 0.314 nan 8.380 nan 0.000 0.545 440 L N 0.430 121.691 121.223 0.064 0.000 2.593 440 L HA 0.052 4.388 4.340 -0.008 0.000 0.287 440 L C 0.468 177.425 176.870 0.144 0.000 1.243 440 L CA 0.924 55.778 54.840 0.023 0.000 0.890 440 L CB 0.455 42.436 42.059 -0.129 0.000 1.134 440 L HN 0.228 nan 8.230 nan 0.000 0.502 441 Q N 3.519 123.348 119.800 0.047 0.000 2.214 441 Q HA 0.304 4.639 4.340 -0.008 0.000 0.251 441 Q C 1.027 176.991 176.000 -0.060 0.000 0.936 441 Q CA 0.311 56.161 55.803 0.078 0.000 0.894 441 Q CB 1.393 30.145 28.738 0.025 0.000 1.252 441 Q HN 0.889 nan 8.270 nan 0.000 0.448 442 G N 1.456 110.264 108.800 0.013 0.000 2.442 442 G HA2 -0.287 3.668 3.960 -0.008 0.000 0.219 442 G HA3 -0.287 3.668 3.960 -0.008 0.000 0.219 442 G C 0.977 175.785 174.900 -0.154 0.000 1.141 442 G CA 0.836 45.807 45.100 -0.214 0.000 0.763 442 G HN 0.554 nan 8.290 nan 0.000 0.554 443 E N 0.552 120.714 120.200 -0.064 0.000 2.106 443 E HA -0.024 4.321 4.350 -0.008 0.000 0.192 443 E C 2.448 178.990 176.600 -0.096 0.000 0.984 443 E CA 1.118 57.484 56.400 -0.056 0.000 0.806 443 E CB -0.091 29.597 29.700 -0.019 0.000 0.750 443 E HN 0.614 nan 8.360 nan 0.000 0.458 444 E N -0.161 119.971 120.200 -0.114 0.000 2.047 444 E HA -0.165 4.180 4.350 -0.008 0.000 0.191 444 E C 1.831 178.314 176.600 -0.195 0.000 0.987 444 E CA 0.800 57.121 56.400 -0.130 0.000 0.799 444 E CB -0.251 29.377 29.700 -0.120 0.000 0.752 444 E HN 0.225 nan 8.360 nan 0.000 0.449 445 F N 2.425 122.106 119.950 -0.450 0.000 2.043 445 F HA -0.283 4.235 4.527 -0.016 0.000 0.297 445 F C 2.284 177.862 175.800 -0.371 0.000 1.121 445 F CA 1.880 59.538 58.000 -0.571 0.000 1.199 445 F CB -0.764 37.518 39.000 -1.196 0.000 0.968 445 F HN -0.076 nan 8.300 nan 0.000 0.478 446 V N -1.126 118.388 119.914 -0.668 0.000 2.392 446 V HA -0.305 3.811 4.120 -0.008 0.000 0.249 446 V C 2.444 178.350 176.094 -0.314 0.000 1.059 446 V CA 1.780 63.748 62.300 -0.555 0.000 1.051 446 V CB -2.087 29.611 31.823 -0.209 0.000 0.658 446 V HN 0.579 nan 8.190 nan 0.000 0.455 447 C N 0.299 119.467 119.300 -0.221 0.000 2.436 447 C HA -0.037 4.419 4.460 -0.008 0.000 0.277 447 C C 2.783 177.689 174.990 -0.140 0.000 1.241 447 C CA 1.370 60.309 59.018 -0.130 0.000 1.721 447 C CB -1.286 26.402 27.740 -0.088 0.000 2.043 447 C HN 0.612 nan 8.230 nan 0.000 0.472 448 L N 0.669 121.775 121.223 -0.195 0.000 2.042 448 L HA -0.200 4.136 4.340 -0.008 0.000 0.210 448 L C 2.660 179.441 176.870 -0.148 0.000 1.076 448 L CA 1.693 56.444 54.840 -0.149 0.000 0.749 448 L CB -0.678 41.294 42.059 -0.146 0.000 0.893 448 L HN 0.422 nan 8.230 nan 0.000 0.432 449 K N -0.318 119.904 120.400 -0.297 0.000 2.097 449 K HA -0.130 4.186 4.320 -0.008 0.000 0.205 449 K C 2.236 178.869 176.600 0.055 0.000 1.050 449 K CA 1.447 57.601 56.287 -0.222 0.000 0.938 449 K CB 0.090 32.253 32.500 -0.563 0.000 0.718 449 K HN 0.112 nan 8.250 nan 0.000 0.442 450 S N 0.989 116.737 115.700 0.079 0.000 2.383 450 S HA -0.062 4.403 4.470 -0.008 0.000 0.227 450 S C 1.812 176.438 174.600 0.043 0.000 1.026 450 S CA 1.004 59.269 58.200 0.108 0.000 0.981 450 S CB -0.177 63.037 63.200 0.024 0.000 0.818 450 S HN 0.266 nan 8.310 nan 0.000 0.472 451 I N 1.402 121.979 120.570 0.011 0.000 2.163 451 I HA -0.228 3.937 4.170 -0.008 0.000 0.243 451 I C 2.040 178.174 176.117 0.027 0.000 1.085 451 I CA 1.336 62.644 61.300 0.013 0.000 1.347 451 I CB -0.424 37.575 38.000 -0.001 0.000 1.044 451 I HN 0.272 nan 8.210 nan 0.000 0.408 452 I N 0.199 120.786 120.570 0.029 0.000 2.163 452 I HA -0.325 3.840 4.170 -0.008 0.000 0.243 452 I C 2.589 178.741 176.117 0.059 0.000 1.085 452 I CA 1.294 62.614 61.300 0.034 0.000 1.347 452 I CB -0.366 37.651 38.000 0.029 0.000 1.044 452 I HN 0.258 nan 8.210 nan 0.000 0.408 453 L N 0.837 122.125 121.223 0.109 0.000 2.012 453 L HA -0.211 4.124 4.340 -0.008 0.000 0.210 453 L C 2.219 179.156 176.870 0.112 0.000 1.073 453 L CA 1.995 56.909 54.840 0.123 0.000 0.748 453 L CB -0.412 41.703 42.059 0.093 0.000 0.891 453 L HN 0.148 nan 8.230 nan 0.000 0.431 454 L N -0.775 120.503 121.223 0.092 0.000 2.341 454 L HA -0.037 4.298 4.340 -0.008 0.000 0.214 454 L C 2.074 178.976 176.870 0.053 0.000 1.115 454 L CA 0.981 55.884 54.840 0.105 0.000 0.820 454 L CB -0.478 41.624 42.059 0.073 0.000 0.944 454 L HN 0.432 nan 8.230 nan 0.000 0.452 455 N N -0.616 118.100 118.700 0.027 0.000 2.368 455 N HA -0.094 4.641 4.740 -0.008 0.000 0.178 455 N C 1.859 177.335 175.510 -0.058 0.000 1.021 455 N CA 0.982 54.034 53.050 0.003 0.000 0.875 455 N CB 0.179 38.669 38.487 0.006 0.000 1.020 455 N HN -0.069 nan 8.380 nan 0.000 0.433 456 S N -1.129 114.536 115.700 -0.058 0.000 2.402 456 S HA -0.056 4.409 4.470 -0.008 0.000 0.233 456 S C 1.556 176.073 174.600 -0.138 0.000 1.030 456 S CA 1.381 59.523 58.200 -0.097 0.000 1.003 456 S CB -0.527 62.641 63.200 -0.054 0.000 0.813 456 S HN 0.617 nan 8.310 nan 0.000 0.477 457 G N -0.330 108.373 108.800 -0.161 0.000 3.192 457 G HA2 0.185 4.140 3.960 -0.008 0.000 0.239 457 G HA3 0.185 4.140 3.960 -0.008 0.000 0.239 457 G C 0.977 175.669 174.900 -0.348 0.000 1.084 457 G CA -0.049 44.906 45.100 -0.243 0.000 0.784 457 G HN 0.350 nan 8.290 nan 0.000 0.540 458 V N 0.057 119.818 119.914 -0.255 0.000 2.626 458 V HA -0.101 4.014 4.120 -0.008 0.000 0.252 458 V C 2.069 178.188 176.094 0.041 0.000 1.067 458 V CA 1.359 63.497 62.300 -0.270 0.000 1.081 458 V CB -0.464 31.366 31.823 0.010 0.000 0.686 458 V HN 0.451 nan 8.190 nan 0.000 0.468 459 Y N 0.825 121.067 120.300 -0.098 0.000 2.457 459 Y HA 0.016 4.561 4.550 -0.009 0.000 0.292 459 Y C 2.521 178.410 175.900 -0.018 0.000 1.125 459 Y CA 1.176 59.278 58.100 0.004 0.000 1.254 459 Y CB -1.143 37.331 38.460 0.024 0.000 1.012 459 Y HN 0.344 nan 8.280 nan 0.000 0.555 460 T N -0.204 114.395 114.554 0.074 0.000 3.194 460 T HA 0.048 4.393 4.350 -0.008 0.000 0.251 460 T C 0.344 175.016 174.700 -0.047 0.000 1.132 460 T CA 0.029 62.160 62.100 0.052 0.000 1.028 460 T CB -0.569 68.420 68.868 0.203 0.000 0.976 460 T HN -0.183 nan 8.240 nan 0.000 0.535 470 E N -0.780 119.414 120.200 -0.009 0.000 2.150 470 E HA -0.205 4.140 4.350 -0.008 0.000 0.193 470 E C 1.097 177.701 176.600 0.007 0.000 0.985 470 E CA 1.612 58.014 56.400 0.003 0.000 0.814 470 E CB 0.347 30.033 29.700 -0.024 0.000 0.752 470 E HN 0.803 nan 8.360 nan 0.000 0.466 471 E N 1.480 121.641 120.200 -0.064 0.000 2.085 471 E HA -0.146 4.199 4.350 -0.008 0.000 0.194 471 E C 1.997 178.582 176.600 -0.025 0.000 0.994 471 E CA 1.312 57.638 56.400 -0.125 0.000 0.801 471 E CB -0.096 29.404 29.700 -0.332 0.000 0.743 471 E HN 0.433 nan 8.360 nan 0.000 0.453 472 K N 0.321 120.746 120.400 0.041 0.000 2.167 472 K HA -0.081 4.235 4.320 -0.008 0.000 0.203 472 K C 1.852 178.589 176.600 0.228 0.000 1.052 472 K CA 1.093 57.492 56.287 0.185 0.000 0.956 472 K CB -0.024 32.644 32.500 0.279 0.000 0.735 472 K HN -0.014 nan 8.250 nan 0.000 0.451 473 D N 0.081 120.603 120.400 0.203 0.000 2.224 473 D HA -0.147 4.488 4.640 -0.008 0.000 0.205 473 D C 1.834 178.234 176.300 0.168 0.000 0.965 473 D CA 0.789 54.915 54.000 0.209 0.000 0.852 473 D CB 0.204 41.078 40.800 0.123 0.000 0.947 473 D HN 0.247 nan 8.370 nan 0.000 0.494 474 H N -0.043 119.052 119.070 0.042 0.000 2.326 474 H HA -0.036 4.517 4.556 -0.005 0.000 0.301 474 H C 1.892 177.230 175.328 0.017 0.000 1.081 474 H CA 1.440 57.497 56.048 0.015 0.000 1.334 474 H CB -0.158 29.590 29.762 -0.024 0.000 1.385 474 H HN 0.065 nan 8.280 nan 0.000 0.504 475 I N 0.708 121.241 120.570 -0.062 0.000 2.208 475 I HA -0.284 3.881 4.170 -0.008 0.000 0.245 475 I C 1.941 177.956 176.117 -0.170 0.000 1.097 475 I CA 1.734 62.949 61.300 -0.141 0.000 1.363 475 I CB -1.374 36.598 38.000 -0.048 0.000 1.051 475 I HN 0.492 nan 8.210 nan 0.000 0.413 476 H N -0.186 118.899 119.070 0.024 0.000 2.457 476 H HA -0.023 4.528 4.556 -0.008 0.000 0.294 476 H C 2.439 177.756 175.328 -0.020 0.000 1.064 476 H CA 0.860 56.921 56.048 0.021 0.000 1.330 476 H CB 0.053 29.838 29.762 0.038 0.000 1.395 476 H HN 0.195 nan 8.280 nan 0.000 0.541 477 R N -0.008 120.515 120.500 0.038 0.000 2.075 477 R HA -0.090 4.245 4.340 -0.008 0.000 0.232 477 R C 2.157 178.415 176.300 -0.069 0.000 1.126 477 R CA 1.210 57.299 56.100 -0.018 0.000 0.963 477 R CB -0.131 30.148 30.300 -0.036 0.000 0.858 477 R HN 0.154 nan 8.270 nan 0.000 0.435 478 V N 1.462 121.278 119.914 -0.164 0.000 2.343 478 V HA -0.232 3.884 4.120 -0.008 0.000 0.247 478 V C 2.285 178.344 176.094 -0.057 0.000 1.051 478 V CA 1.567 63.782 62.300 -0.141 0.000 1.036 478 V CB -0.408 31.289 31.823 -0.209 0.000 0.654 478 V HN 0.305 nan 8.190 nan 0.000 0.451 479 L N -0.181 121.026 121.223 -0.027 0.000 2.083 479 L HA -0.186 4.150 4.340 -0.008 0.000 0.209 479 L C 2.320 179.207 176.870 0.029 0.000 1.083 479 L CA 1.440 56.290 54.840 0.018 0.000 0.752 479 L CB -0.639 41.458 42.059 0.064 0.000 0.899 479 L HN 0.343 nan 8.230 nan 0.000 0.433 480 D N -0.260 120.159 120.400 0.032 0.000 2.178 480 D HA -0.137 4.498 4.640 -0.008 0.000 0.202 480 D C 2.200 178.507 176.300 0.011 0.000 0.974 480 D CA 0.847 54.863 54.000 0.028 0.000 0.841 480 D CB 0.019 40.836 40.800 0.029 0.000 0.953 480 D HN 0.135 nan 8.370 nan 0.000 0.478 481 K N 0.537 120.934 120.400 -0.004 0.000 2.057 481 K HA 0.012 4.327 4.320 -0.008 0.000 0.206 481 K C 2.308 178.904 176.600 -0.007 0.000 1.050 481 K CA 0.317 56.597 56.287 -0.012 0.000 0.935 481 K CB -0.308 32.176 32.500 -0.026 0.000 0.715 481 K HN 0.290 nan 8.250 nan 0.000 0.439 482 I N 1.043 121.609 120.570 -0.007 0.000 2.226 482 I HA -0.243 3.922 4.170 -0.008 0.000 0.245 482 I C 2.078 178.200 176.117 0.008 0.000 1.100 482 I CA 1.242 62.539 61.300 -0.004 0.000 1.374 482 I CB -0.729 37.265 38.000 -0.010 0.000 1.057 482 I HN 0.106 nan 8.210 nan 0.000 0.413 483 T N 0.344 114.907 114.554 0.016 0.000 2.708 483 T HA -0.177 4.168 4.350 -0.008 0.000 0.266 483 T C 1.511 176.233 174.700 0.036 0.000 1.037 483 T CA 1.636 63.752 62.100 0.026 0.000 1.146 483 T CB -0.356 68.531 68.868 0.032 0.000 0.865 483 T HN 0.325 nan 8.240 nan 0.000 0.435 484 D N 1.112 121.531 120.400 0.031 0.000 2.116 484 D HA -0.097 4.538 4.640 -0.008 0.000 0.193 484 D C 2.330 178.667 176.300 0.062 0.000 0.998 484 D CA 1.450 55.473 54.000 0.039 0.000 0.836 484 D CB -0.777 40.032 40.800 0.014 0.000 0.951 484 D HN 0.344 nan 8.370 nan 0.000 0.449 485 T N 1.374 115.955 114.554 0.044 0.000 2.684 485 T HA -0.110 4.235 4.350 -0.008 0.000 0.267 485 T C 2.271 177.029 174.700 0.097 0.000 1.036 485 T CA 0.570 62.715 62.100 0.075 0.000 1.148 485 T CB -0.396 68.491 68.868 0.032 0.000 0.863 485 T HN 0.122 nan 8.240 nan 0.000 0.436 486 L N 0.351 121.602 121.223 0.047 0.000 2.042 486 L HA -0.102 4.233 4.340 -0.008 0.000 0.210 486 L C 2.495 179.385 176.870 0.033 0.000 1.076 486 L CA 0.989 55.844 54.840 0.025 0.000 0.749 486 L CB -0.474 41.589 42.059 0.007 0.000 0.893 486 L HN 0.255 nan 8.230 nan 0.000 0.432 487 I N -0.773 119.831 120.570 0.057 0.000 2.252 487 I HA -0.297 3.868 4.170 -0.008 0.000 0.245 487 I C 2.507 178.659 176.117 0.059 0.000 1.102 487 I CA 1.536 62.869 61.300 0.055 0.000 1.385 487 I CB -1.315 36.730 38.000 0.076 0.000 1.064 487 I HN 0.379 nan 8.210 nan 0.000 0.414 488 H N 1.699 120.768 119.070 -0.001 0.000 2.319 488 H HA -0.188 4.345 4.556 -0.039 0.000 0.297 488 H C 2.175 177.498 175.328 -0.008 0.000 1.097 488 H CA 1.996 58.041 56.048 -0.005 0.000 1.285 488 H CB -0.414 29.346 29.762 -0.003 0.000 1.368 488 H HN 0.237 nan 8.280 nan 0.000 0.495 489 L N -0.667 120.469 121.223 -0.145 0.000 2.083 489 L HA -0.188 4.147 4.340 -0.008 0.000 0.209 489 L C 2.720 179.502 176.870 -0.147 0.000 1.083 489 L CA 1.567 56.292 54.840 -0.192 0.000 0.752 489 L CB -0.391 41.628 42.059 -0.068 0.000 0.899 489 L HN 0.386 nan 8.230 nan 0.000 0.433 490 M N -0.801 118.745 119.600 -0.089 0.000 2.200 490 M HA -0.116 4.359 4.480 -0.008 0.000 0.265 490 M C 2.546 178.797 176.300 -0.082 0.000 1.066 490 M CA 1.605 56.863 55.300 -0.070 0.000 1.127 490 M CB -0.442 32.131 32.600 -0.044 0.000 1.379 490 M HN 0.300 nan 8.290 nan 0.000 0.420 491 A N 0.529 123.296 122.820 -0.089 0.000 1.877 491 A HA -0.197 4.119 4.320 -0.008 0.000 0.216 491 A C 2.169 179.690 177.584 -0.104 0.000 1.186 491 A CA 1.835 53.824 52.037 -0.080 0.000 0.620 491 A CB -0.671 18.301 19.000 -0.046 0.000 0.822 491 A HN 0.422 nan 8.150 nan 0.000 0.443 492 K N -0.344 119.946 120.400 -0.183 0.000 2.152 492 K HA -0.095 4.220 4.320 -0.008 0.000 0.206 492 K C 1.780 178.314 176.600 -0.110 0.000 1.048 492 K CA 1.172 57.348 56.287 -0.184 0.000 0.933 492 K CB -0.250 32.057 32.500 -0.323 0.000 0.721 492 K HN 0.405 nan 8.250 nan 0.000 0.447 493 A N -0.101 122.660 122.820 -0.097 0.000 2.238 493 A HA 0.174 4.489 4.320 -0.008 0.000 0.208 493 A C 1.206 178.760 177.584 -0.049 0.000 1.177 493 A CA 0.879 52.878 52.037 -0.063 0.000 0.804 493 A CB -0.226 18.741 19.000 -0.054 0.000 0.823 493 A HN 0.522 nan 8.150 nan 0.000 0.482 494 G N -1.609 107.159 108.800 -0.052 0.000 2.132 494 G HA2 -0.167 3.789 3.960 -0.008 0.000 0.234 494 G HA3 -0.167 3.789 3.960 -0.008 0.000 0.234 494 G C -0.136 174.740 174.900 -0.040 0.000 0.989 494 G CA 0.137 45.213 45.100 -0.041 0.000 0.676 494 G HN 0.325 nan 8.290 nan 0.000 0.522 495 L N 1.902 123.097 121.223 -0.047 0.000 2.439 495 L HA 0.528 4.863 4.340 -0.008 0.000 0.269 495 L C 1.698 178.534 176.870 -0.057 0.000 1.179 495 L CA 0.656 55.468 54.840 -0.048 0.000 0.828 495 L CB 0.578 42.607 42.059 -0.050 0.000 1.106 495 L HN 0.447 nan 8.230 nan 0.000 0.467 496 T N -0.549 113.972 114.554 -0.056 0.000 2.813 496 T HA 0.139 4.484 4.350 -0.008 0.000 0.297 496 T C 1.228 175.862 174.700 -0.111 0.000 1.036 496 T CA -0.573 61.488 62.100 -0.066 0.000 1.044 496 T CB 0.453 69.290 68.868 -0.050 0.000 0.993 496 T HN 0.456 nan 8.240 nan 0.000 0.535 497 L N 0.798 121.942 121.223 -0.132 0.000 1.997 497 L HA -0.148 4.188 4.340 -0.008 0.000 0.216 497 L C 2.890 179.548 176.870 -0.353 0.000 1.074 497 L CA 2.245 56.935 54.840 -0.249 0.000 0.763 497 L CB -1.345 40.614 42.059 -0.167 0.000 0.890 497 L HN 0.989 nan 8.230 nan 0.000 0.434 498 Q N -1.216 118.485 119.800 -0.165 0.000 2.124 498 Q HA -0.260 4.076 4.340 -0.008 0.000 0.202 498 Q C 2.121 178.084 176.000 -0.062 0.000 0.977 498 Q CA 1.960 57.715 55.803 -0.079 0.000 0.850 498 Q CB -0.071 28.658 28.738 -0.015 0.000 0.901 498 Q HN 0.707 nan 8.270 nan 0.000 0.429 499 Q N -0.372 119.386 119.800 -0.071 0.000 2.230 499 Q HA -0.153 4.183 4.340 -0.008 0.000 0.202 499 Q C 2.040 178.012 176.000 -0.047 0.000 0.963 499 Q CA 1.120 56.897 55.803 -0.042 0.000 0.866 499 Q CB 0.108 28.823 28.738 -0.038 0.000 0.931 499 Q HN 0.473 nan 8.270 nan 0.000 0.452 500 Q N -0.263 119.474 119.800 -0.105 0.000 2.046 500 Q HA -0.172 4.163 4.340 -0.008 0.000 0.200 500 Q C 1.698 177.702 176.000 0.005 0.000 0.975 500 Q CA 1.374 57.126 55.803 -0.085 0.000 0.836 500 Q CB -0.087 28.560 28.738 -0.152 0.000 0.896 500 Q HN 0.609 nan 8.270 nan 0.000 0.428 501 H N 0.151 119.222 119.070 0.001 0.000 2.321 501 H HA -0.118 4.432 4.556 -0.010 0.000 0.300 501 H C 2.271 177.602 175.328 0.004 0.000 1.087 501 H CA 1.069 57.119 56.048 0.004 0.000 1.319 501 H CB 0.191 29.957 29.762 0.005 0.000 1.379 501 H HN 0.285 nan 8.280 nan 0.000 0.501 502 Q N 0.490 120.366 119.800 0.126 0.000 2.061 502 Q HA -0.181 4.154 4.340 -0.008 0.000 0.204 502 Q C 2.415 178.442 176.000 0.045 0.000 0.984 502 Q CA 1.230 57.073 55.803 0.066 0.000 0.846 502 Q CB -0.101 28.662 28.738 0.041 0.000 0.902 502 Q HN 0.375 nan 8.270 nan 0.000 0.421 503 R N 0.589 121.107 120.500 0.030 0.000 2.092 503 R HA -0.156 4.179 4.340 -0.008 0.000 0.231 503 R C 2.292 178.603 176.300 0.018 0.000 1.119 503 R CA 0.842 56.950 56.100 0.014 0.000 0.970 503 R CB -0.236 30.062 30.300 -0.002 0.000 0.864 503 R HN 0.217 nan 8.270 nan 0.000 0.440 504 L N 0.972 122.217 121.223 0.036 0.000 1.990 504 L HA -0.165 4.171 4.340 -0.008 0.000 0.213 504 L C 2.298 179.187 176.870 0.032 0.000 1.072 504 L CA 2.339 57.201 54.840 0.037 0.000 0.755 504 L CB -0.817 41.281 42.059 0.065 0.000 0.889 504 L HN 0.251 nan 8.230 nan 0.000 0.432 505 A N -1.216 121.629 122.820 0.041 0.000 1.883 505 A HA -0.295 4.021 4.320 -0.008 0.000 0.217 505 A C 2.190 179.796 177.584 0.036 0.000 1.186 505 A CA 1.986 54.045 52.037 0.037 0.000 0.624 505 A CB -0.681 18.342 19.000 0.038 0.000 0.822 505 A HN 0.677 nan 8.150 nan 0.000 0.444 506 Q N -0.486 119.332 119.800 0.030 0.000 2.096 506 Q HA -0.103 4.233 4.340 -0.008 0.000 0.204 506 Q C 2.083 178.095 176.000 0.021 0.000 0.982 506 Q CA 1.563 57.382 55.803 0.026 0.000 0.850 506 Q CB -0.322 28.425 28.738 0.015 0.000 0.901 506 Q HN 0.691 nan 8.270 nan 0.000 0.422 507 L N -0.066 121.160 121.223 0.005 0.000 2.072 507 L HA -0.154 4.181 4.340 -0.008 0.000 0.205 507 L C 2.183 179.062 176.870 0.015 0.000 1.079 507 L CA 0.852 55.683 54.840 -0.015 0.000 0.752 507 L CB -0.299 41.734 42.059 -0.043 0.000 0.906 507 L HN 0.273 nan 8.230 nan 0.000 0.436 508 L N -0.610 120.628 121.223 0.025 0.000 2.217 508 L HA -0.163 4.173 4.340 -0.008 0.000 0.211 508 L C 2.381 179.289 176.870 0.065 0.000 1.107 508 L CA 0.754 55.616 54.840 0.038 0.000 0.783 508 L CB -0.314 41.764 42.059 0.032 0.000 0.919 508 L HN 0.295 nan 8.230 nan 0.000 0.442 509 L N -0.431 120.840 121.223 0.079 0.000 2.275 509 L HA -0.170 4.165 4.340 -0.008 0.000 0.215 509 L C 2.457 179.471 176.870 0.240 0.000 1.119 509 L CA 0.457 55.374 54.840 0.129 0.000 0.790 509 L CB -0.278 41.857 42.059 0.126 0.000 0.919 509 L HN 0.265 nan 8.230 nan 0.000 0.443 510 I N 0.154 120.827 120.570 0.172 0.000 2.361 510 I HA -0.269 3.896 4.170 -0.008 0.000 0.251 510 I C 2.442 178.709 176.117 0.250 0.000 1.133 510 I CA 1.476 62.899 61.300 0.206 0.000 1.413 510 I CB -0.801 37.303 38.000 0.175 0.000 1.073 510 I HN 0.300 nan 8.210 nan 0.000 0.424 511 L N 0.091 121.410 121.223 0.160 0.000 2.187 511 L HA -0.203 4.133 4.340 -0.008 0.000 0.213 511 L C 2.663 179.590 176.870 0.095 0.000 1.100 511 L CA 1.334 56.241 54.840 0.111 0.000 0.765 511 L CB -0.693 41.401 42.059 0.058 0.000 0.904 511 L HN 0.270 nan 8.230 nan 0.000 0.437 512 S N -0.607 115.153 115.700 0.099 0.000 2.406 512 S HA -0.172 4.293 4.470 -0.008 0.000 0.228 512 S C 1.838 176.409 174.600 -0.049 0.000 1.020 512 S CA 1.021 59.213 58.200 -0.013 0.000 0.965 512 S CB -0.164 62.975 63.200 -0.102 0.000 0.798 512 S HN 0.528 nan 8.310 nan 0.000 0.488 513 H N 0.751 119.844 119.070 0.039 0.000 2.403 513 H HA 0.257 4.808 4.556 -0.009 0.000 0.298 513 H C 1.965 177.339 175.328 0.076 0.000 1.059 513 H CA 1.447 57.526 56.048 0.051 0.000 1.363 513 H CB -0.260 29.522 29.762 0.033 0.000 1.410 513 H HN 0.359 nan 8.280 nan 0.000 0.528 514 I N 0.353 121.034 120.570 0.186 0.000 2.315 514 I HA -0.238 3.928 4.170 -0.008 0.000 0.248 514 I C 2.546 178.690 176.117 0.046 0.000 1.117 514 I CA 1.029 62.389 61.300 0.101 0.000 1.404 514 I CB -0.074 37.987 38.000 0.101 0.000 1.071 514 I HN 0.113 nan 8.210 nan 0.000 0.419 515 R N 0.526 121.051 120.500 0.042 0.000 2.073 515 R HA -0.265 4.071 4.340 -0.008 0.000 0.234 515 R C 2.374 178.680 176.300 0.010 0.000 1.134 515 R CA 1.928 58.030 56.100 0.003 0.000 0.952 515 R CB -0.685 29.612 30.300 -0.005 0.000 0.850 515 R HN 0.364 nan 8.270 nan 0.000 0.433 516 H N -0.234 118.809 119.070 -0.045 0.000 2.319 516 H HA -0.108 4.443 4.556 -0.009 0.000 0.297 516 H C 1.869 177.175 175.328 -0.036 0.000 1.097 516 H CA 2.739 58.761 56.048 -0.044 0.000 1.285 516 H CB -0.121 29.611 29.762 -0.050 0.000 1.368 516 H HN 0.202 nan 8.280 nan 0.000 0.495 517 M N -1.060 118.549 119.600 0.017 0.000 2.159 517 M HA -0.195 4.281 4.480 -0.008 0.000 0.263 517 M C 2.642 178.873 176.300 -0.115 0.000 1.063 517 M CA 1.656 56.929 55.300 -0.045 0.000 1.110 517 M CB -0.241 32.362 32.600 0.004 0.000 1.374 517 M HN 0.300 nan 8.290 nan 0.000 0.411 518 S N 0.638 116.260 115.700 -0.130 0.000 2.356 518 S HA -0.133 4.332 4.470 -0.008 0.000 0.223 518 S C 1.611 176.074 174.600 -0.230 0.000 1.032 518 S CA 1.434 59.507 58.200 -0.212 0.000 1.005 518 S CB -0.263 62.801 63.200 -0.226 0.000 0.867 518 S HN 0.451 nan 8.310 nan 0.000 0.449 519 N N 1.428 120.015 118.700 -0.188 0.000 2.120 519 N HA -0.052 4.683 4.740 -0.008 0.000 0.188 519 N C 1.665 177.075 175.510 -0.166 0.000 1.024 519 N CA 1.023 53.972 53.050 -0.167 0.000 0.852 519 N CB -0.314 38.085 38.487 -0.147 0.000 1.003 519 N HN 0.349 nan 8.380 nan 0.000 0.424 520 K N 0.483 120.754 120.400 -0.215 0.000 2.062 520 K HA 0.057 4.372 4.320 -0.008 0.000 0.205 520 K C 2.066 178.629 176.600 -0.061 0.000 1.051 520 K CA 0.838 57.029 56.287 -0.159 0.000 0.941 520 K CB -0.858 31.511 32.500 -0.218 0.000 0.719 520 K HN 0.248 nan 8.250 nan 0.000 0.440 521 G N 0.937 109.695 108.800 -0.070 0.000 2.422 521 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.218 521 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.218 521 G C 1.621 176.520 174.900 -0.001 0.000 1.140 521 G CA 0.730 45.830 45.100 -0.002 0.000 0.775 521 G HN 0.169 nan 8.290 nan 0.000 0.545 522 M N 1.432 120.972 119.600 -0.100 0.000 2.117 522 M HA -0.042 4.433 4.480 -0.008 0.000 0.262 522 M C 2.565 178.886 176.300 0.035 0.000 1.065 522 M CA 2.082 57.327 55.300 -0.091 0.000 1.114 522 M CB -0.400 32.065 32.600 -0.225 0.000 1.361 522 M HN 0.554 nan 8.290 nan 0.000 0.408 523 E N -2.094 118.127 120.200 0.035 0.000 2.150 523 E HA -0.274 4.072 4.350 -0.008 0.000 0.193 523 E C 2.121 178.818 176.600 0.162 0.000 0.985 523 E CA 1.472 57.932 56.400 0.101 0.000 0.814 523 E CB -0.956 28.779 29.700 0.057 0.000 0.752 523 E HN 0.738 nan 8.360 nan 0.000 0.466 524 H N 0.569 119.660 119.070 0.035 0.000 2.326 524 H HA -0.090 4.461 4.556 -0.008 0.000 0.301 524 H C 2.229 177.585 175.328 0.048 0.000 1.081 524 H CA 1.319 57.384 56.048 0.028 0.000 1.334 524 H CB 0.167 29.931 29.762 0.004 0.000 1.385 524 H HN 0.280 nan 8.280 nan 0.000 0.504 525 L N 0.754 121.968 121.223 -0.015 0.000 2.083 525 L HA -0.212 4.123 4.340 -0.008 0.000 0.209 525 L C 2.293 179.175 176.870 0.020 0.000 1.083 525 L CA 1.642 56.459 54.840 -0.040 0.000 0.752 525 L CB -1.191 40.922 42.059 0.091 0.000 0.899 525 L HN 0.281 nan 8.230 nan 0.000 0.433 526 Y N -0.892 119.392 120.300 -0.026 0.000 2.242 526 Y HA -0.182 4.364 4.550 -0.008 0.000 0.291 526 Y C 2.894 178.774 175.900 -0.032 0.000 1.137 526 Y CA 1.617 59.713 58.100 -0.007 0.000 1.181 526 Y CB -0.423 38.050 38.460 0.022 0.000 0.989 526 Y HN 0.322 nan 8.280 nan 0.000 0.527 527 S N -0.682 114.999 115.700 -0.032 0.000 2.383 527 S HA -0.148 4.318 4.470 -0.008 0.000 0.227 527 S C 1.921 176.413 174.600 -0.180 0.000 1.026 527 S CA 1.440 59.578 58.200 -0.104 0.000 0.981 527 S CB -0.247 62.952 63.200 -0.002 0.000 0.818 527 S HN 0.424 nan 8.310 nan 0.000 0.472 528 M N 1.279 120.740 119.600 -0.232 0.000 2.419 528 M HA 0.181 4.656 4.480 -0.008 0.000 0.264 528 M C 1.128 177.328 176.300 -0.166 0.000 1.082 528 M CA 0.703 55.869 55.300 -0.223 0.000 1.119 528 M CB -1.107 31.309 32.600 -0.307 0.000 1.398 528 M HN 0.294 nan 8.290 nan 0.000 0.453 532 N N 1.383 120.031 118.700 -0.085 0.000 2.707 532 N HA -0.183 4.552 4.740 -0.008 0.000 0.253 532 N C 0.419 175.899 175.510 -0.049 0.000 0.998 532 N CA 0.462 53.474 53.050 -0.064 0.000 0.751 532 N CB -0.493 37.962 38.487 -0.053 0.000 0.920 532 N HN 0.214 nan 8.380 nan 0.000 0.539 533 V N 0.138 120.020 119.914 -0.054 0.000 2.719 533 V HA 0.117 4.232 4.120 -0.008 0.000 0.252 533 V C 0.631 176.707 176.094 -0.031 0.000 1.065 533 V CA 1.699 63.974 62.300 -0.041 0.000 1.086 533 V CB 0.505 32.300 31.823 -0.047 0.000 0.700 533 V HN 0.274 nan 8.190 nan 0.000 0.467 534 V N 1.051 120.944 119.914 -0.034 0.000 3.012 534 V HA 0.539 4.654 4.120 -0.008 0.000 0.307 534 V C -2.656 173.425 176.094 -0.022 0.000 1.166 534 V CA -1.618 60.668 62.300 -0.022 0.000 0.974 534 V CB 2.632 34.443 31.823 -0.020 0.000 1.040 534 V HN 0.360 nan 8.190 nan 0.000 0.428 535 P HA 0.371 nan 4.420 nan 0.000 0.281 535 P C -1.061 176.235 177.300 -0.007 0.000 1.252 535 P CA -0.109 62.985 63.100 -0.010 0.000 0.778 535 P CB 0.785 32.481 31.700 -0.005 0.000 0.895 536 L N 1.982 123.200 121.223 -0.007 0.000 2.343 536 L HA 0.351 4.686 4.340 -0.008 0.000 0.275 536 L C 1.278 178.144 176.870 -0.006 0.000 1.056 536 L CA -0.840 53.998 54.840 -0.004 0.000 0.804 536 L CB 1.215 43.274 42.059 0.000 0.000 1.203 536 L HN 0.442 nan 8.230 nan 0.000 0.440 537 S N -0.412 115.283 115.700 -0.009 0.000 2.579 537 S HA 0.036 4.501 4.470 -0.008 0.000 0.275 537 S C 0.593 175.179 174.600 -0.024 0.000 1.345 537 S CA -0.668 57.523 58.200 -0.014 0.000 1.031 537 S CB 0.983 64.174 63.200 -0.016 0.000 0.892 537 S HN 0.606 nan 8.310 nan 0.000 0.529 538 D N 0.759 121.146 120.400 -0.021 0.000 2.123 538 D HA -0.123 4.512 4.640 -0.008 0.000 0.196 538 D C 1.807 178.081 176.300 -0.044 0.000 0.992 538 D CA 1.184 55.171 54.000 -0.022 0.000 0.833 538 D CB -0.400 40.392 40.800 -0.014 0.000 0.954 538 D HN 0.513 nan 8.370 nan 0.000 0.455 539 L N 0.798 121.987 121.223 -0.058 0.000 2.012 539 L HA -0.152 4.183 4.340 -0.008 0.000 0.210 539 L C 2.138 178.907 176.870 -0.169 0.000 1.073 539 L CA 1.414 56.196 54.840 -0.096 0.000 0.748 539 L CB -0.828 41.180 42.059 -0.085 0.000 0.891 539 L HN -0.001 nan 8.230 nan 0.000 0.431 540 L N -1.112 120.020 121.223 -0.152 0.000 2.046 540 L HA -0.155 4.181 4.340 -0.008 0.000 0.208 540 L C 2.305 179.088 176.870 -0.145 0.000 1.077 540 L CA 1.578 56.294 54.840 -0.205 0.000 0.747 540 L CB -0.814 41.187 42.059 -0.096 0.000 0.896 540 L HN 0.235 nan 8.230 nan 0.000 0.432 541 L N -0.248 120.939 121.223 -0.061 0.000 2.042 541 L HA -0.218 4.117 4.340 -0.008 0.000 0.210 541 L C 2.570 179.438 176.870 -0.004 0.000 1.076 541 L CA 1.748 56.586 54.840 -0.004 0.000 0.749 541 L CB -1.382 40.682 42.059 0.009 0.000 0.893 541 L HN 0.455 nan 8.230 nan 0.000 0.432 542 E N -1.486 118.687 120.200 -0.045 0.000 2.152 542 E HA -0.169 4.176 4.350 -0.008 0.000 0.192 542 E C 2.193 178.761 176.600 -0.055 0.000 0.983 542 E CA 0.663 57.045 56.400 -0.030 0.000 0.818 542 E CB -0.031 29.649 29.700 -0.034 0.000 0.758 542 E HN 0.337 nan 8.360 nan 0.000 0.467 543 M N 0.397 119.869 119.600 -0.213 0.000 2.175 543 M HA -0.085 4.390 4.480 -0.008 0.000 0.264 543 M C 2.415 178.748 176.300 0.055 0.000 1.063 543 M CA 0.930 55.996 55.300 -0.391 0.000 1.119 543 M CB -0.763 31.042 32.600 -1.325 0.000 1.377 543 M HN 0.169 nan 8.290 nan 0.000 0.415 544 L N 1.143 122.424 121.223 0.097 0.000 2.005 544 L HA -0.130 4.205 4.340 -0.008 0.000 0.207 544 L C 1.720 178.745 176.870 0.259 0.000 1.072 544 L CA 2.004 57.036 54.840 0.320 0.000 0.744 544 L CB -0.939 41.275 42.059 0.260 0.000 0.895 544 L HN 0.176 nan 8.230 nan 0.000 0.433 545 D N 0.195 120.695 120.400 0.166 0.000 2.265 545 D HA -0.142 4.494 4.640 -0.008 0.000 0.208 545 D C 2.124 178.493 176.300 0.116 0.000 0.977 545 D CA 1.252 55.326 54.000 0.124 0.000 0.871 545 D CB -0.095 40.763 40.800 0.096 0.000 0.925 545 D HN 0.544 nan 8.370 nan 0.000 0.485 546 A N 0.060 122.974 122.820 0.157 0.000 2.125 546 A HA -0.173 4.142 4.320 -0.008 0.000 0.219 546 A C 1.739 179.356 177.584 0.056 0.000 1.156 546 A CA 1.053 53.162 52.037 0.120 0.000 0.671 546 A CB -0.509 18.580 19.000 0.149 0.000 0.794 546 A HN 0.362 nan 8.150 nan 0.000 0.459 547 H N -0.955 118.170 119.070 0.090 0.000 2.595 547 H HA 0.114 4.665 4.556 -0.009 0.000 0.265 547 H C 0.341 175.648 175.328 -0.036 0.000 0.953 547 H CA -0.066 56.007 56.048 0.042 0.000 1.197 547 H CB 0.275 30.074 29.762 0.061 0.000 1.438 547 H HN 0.295 nan 8.280 nan 0.000 0.531 548 R N 1.021 121.536 120.500 0.024 0.000 2.707 548 R HA 0.232 4.568 4.340 -0.008 0.000 0.270 548 R C 0.680 176.953 176.300 -0.045 0.000 1.083 548 R CA -0.281 55.761 56.100 -0.097 0.000 1.182 548 R CB 0.849 31.054 30.300 -0.158 0.000 1.084 548 R HN 0.148 nan 8.270 nan 0.000 0.528 549 L N 0.000 121.190 121.223 -0.055 0.000 2.949 549 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 549 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 549 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 549 L HN 0.000 nan 8.230 nan 0.000 0.502