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 1r5k_1_C DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYDXXX XFSEASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLECAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFLSST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKCKNVVP LYDLLLEML 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.891 176.870 0.035 0.000 1.165 306 L CA 0.000 54.860 54.840 0.033 0.000 0.813 306 L CB 0.000 42.078 42.059 0.032 0.000 0.961 307 A N 3.290 126.142 122.820 0.054 0.000 2.015 307 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 307 A C 1.456 179.048 177.584 0.014 0.000 1.163 307 A CA 1.209 53.261 52.037 0.026 0.000 0.646 307 A CB -0.229 18.783 19.000 0.020 0.000 0.806 307 A HN 0.581 nan 8.150 nan 0.000 0.448 308 L N 0.704 121.949 121.223 0.036 0.000 2.265 308 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 308 L C 2.621 179.498 176.870 0.011 0.000 1.117 308 L CA 2.293 57.147 54.840 0.023 0.000 0.782 308 L CB -1.144 40.945 42.059 0.049 0.000 0.914 308 L HN 0.606 nan 8.230 nan 0.000 0.441 309 S N -1.958 113.748 115.700 0.010 0.000 2.486 309 S HA 0.092 4.562 4.470 -0.000 0.000 0.220 309 S C 0.967 175.562 174.600 -0.007 0.000 1.011 309 S CA -0.389 57.813 58.200 0.003 0.000 0.921 309 S CB -0.402 62.801 63.200 0.006 0.000 0.785 309 S HN 0.236 nan 8.310 nan 0.000 0.517 310 L N 3.478 124.694 121.223 -0.012 0.000 2.573 310 L HA 0.098 4.438 4.340 -0.000 0.000 0.290 310 L C 1.306 178.154 176.870 -0.038 0.000 1.247 310 L CA -0.031 54.794 54.840 -0.025 0.000 0.876 310 L CB -0.141 41.900 42.059 -0.029 0.000 1.123 310 L HN 0.337 nan 8.230 nan 0.000 0.505 311 T N -0.271 114.251 114.554 -0.052 0.000 2.770 311 T HA 0.413 4.763 4.350 -0.000 0.000 0.281 311 T C 1.170 175.793 174.700 -0.129 0.000 0.981 311 T CA -0.252 61.798 62.100 -0.082 0.000 0.955 311 T CB 1.327 70.144 68.868 -0.086 0.000 1.060 311 T HN 0.619 nan 8.240 nan 0.000 0.531 312 A N 0.590 123.274 122.820 -0.227 0.000 1.877 312 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 312 A C 2.062 179.493 177.584 -0.254 0.000 1.186 312 A CA 1.769 53.629 52.037 -0.295 0.000 0.620 312 A CB -1.223 17.420 19.000 -0.596 0.000 0.822 312 A HN 0.893 nan 8.150 nan 0.000 0.443 313 D N -0.446 119.781 120.400 -0.287 0.000 2.149 313 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 313 D C 2.208 178.457 176.300 -0.085 0.000 0.990 313 D CA 1.437 55.348 54.000 -0.148 0.000 0.839 313 D CB -0.347 40.392 40.800 -0.102 0.000 0.948 313 D HN 0.635 nan 8.370 nan 0.000 0.460 314 Q N -0.617 119.134 119.800 -0.082 0.000 2.119 314 Q HA -0.102 4.238 4.340 -0.000 0.000 0.201 314 Q C 2.095 178.065 176.000 -0.049 0.000 0.972 314 Q CA 0.798 56.569 55.803 -0.052 0.000 0.847 314 Q CB -0.079 28.632 28.738 -0.045 0.000 0.903 314 Q HN 0.214 nan 8.270 nan 0.000 0.433 315 M N 0.338 119.900 119.600 -0.062 0.000 2.067 315 M HA -0.163 4.317 4.480 -0.000 0.000 0.260 315 M C 2.008 178.279 176.300 -0.049 0.000 1.069 315 M CA 1.483 56.749 55.300 -0.056 0.000 1.117 315 M CB -0.316 32.246 32.600 -0.063 0.000 1.334 315 M HN -0.005 nan 8.290 nan 0.000 0.407 316 V N -0.506 119.378 119.914 -0.050 0.000 2.250 316 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 316 V C 2.442 178.524 176.094 -0.021 0.000 1.060 316 V CA 2.296 64.575 62.300 -0.035 0.000 1.030 316 V CB -1.425 30.382 31.823 -0.027 0.000 0.643 316 V HN 0.585 nan 8.190 nan 0.000 0.445 317 S N -0.615 115.073 115.700 -0.020 0.000 2.382 317 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 317 S C 2.150 176.748 174.600 -0.004 0.000 1.027 317 S CA 1.446 59.641 58.200 -0.007 0.000 0.991 317 S CB -0.414 62.781 63.200 -0.009 0.000 0.823 317 S HN 0.673 nan 8.310 nan 0.000 0.469 318 A N 0.918 123.729 122.820 -0.015 0.000 1.898 318 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 318 A C 1.995 179.573 177.584 -0.011 0.000 1.181 318 A CA 1.026 53.054 52.037 -0.016 0.000 0.620 318 A CB -0.574 18.408 19.000 -0.030 0.000 0.819 318 A HN 0.399 nan 8.150 nan 0.000 0.442 319 L N -0.274 120.940 121.223 -0.016 0.000 2.017 319 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 319 L C 2.501 179.397 176.870 0.043 0.000 1.073 319 L CA 1.478 56.318 54.840 -0.000 0.000 0.745 319 L CB -1.103 40.940 42.059 -0.026 0.000 0.894 319 L HN 0.375 nan 8.230 nan 0.000 0.432 320 L N -0.848 120.392 121.223 0.028 0.000 2.083 320 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 320 L C 2.017 178.925 176.870 0.063 0.000 1.083 320 L CA 1.090 55.959 54.840 0.048 0.000 0.752 320 L CB -0.500 41.580 42.059 0.036 0.000 0.899 320 L HN 0.253 nan 8.230 nan 0.000 0.433 321 D N -0.186 120.243 120.400 0.049 0.000 2.269 321 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 321 D C 2.090 178.434 176.300 0.074 0.000 0.963 321 D CA 1.094 55.125 54.000 0.052 0.000 0.864 321 D CB 0.145 40.965 40.800 0.033 0.000 0.936 321 D HN 0.283 nan 8.370 nan 0.000 0.505 322 A N 0.544 123.419 122.820 0.091 0.000 2.119 322 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 322 A C 1.035 178.781 177.584 0.270 0.000 1.152 322 A CA 0.353 52.475 52.037 0.141 0.000 0.708 322 A CB -0.054 18.998 19.000 0.086 0.000 0.805 322 A HN -0.015 nan 8.150 nan 0.000 0.460 323 E N 1.505 121.831 120.200 0.209 0.000 2.452 323 E HA 0.121 4.471 4.350 -0.000 0.000 0.261 323 E C -2.098 174.575 176.600 0.122 0.000 0.987 323 E CA -1.052 55.447 56.400 0.166 0.000 0.926 323 E CB 0.314 30.082 29.700 0.114 0.000 0.934 323 E HN 0.387 nan 8.360 nan 0.000 0.452 324 P HA 0.228 nan 4.420 nan 0.000 0.274 324 P C -2.334 174.938 177.300 -0.047 0.000 1.256 324 P CA -1.091 62.018 63.100 0.015 0.000 0.795 324 P CB -0.314 31.361 31.700 -0.041 0.000 1.038 325 P HA 0.262 nan 4.420 nan 0.000 0.275 325 P C -0.331 176.897 177.300 -0.120 0.000 1.270 325 P CA -0.133 62.915 63.100 -0.086 0.000 0.791 325 P CB 0.417 32.067 31.700 -0.083 0.000 1.089 326 I N -0.274 120.264 120.570 -0.052 0.000 2.359 326 I HA 0.215 4.385 4.170 -0.000 0.000 0.294 326 I C -0.154 175.942 176.117 -0.035 0.000 0.987 326 I CA -0.670 60.591 61.300 -0.063 0.000 1.225 326 I CB 0.581 38.544 38.000 -0.062 0.000 1.366 326 I HN 0.102 nan 8.210 nan 0.000 0.466 327 L N 7.118 128.306 121.223 -0.058 0.000 2.334 327 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 327 L C -0.890 175.971 176.870 -0.016 0.000 1.036 327 L CA -0.768 54.096 54.840 0.040 0.000 0.807 327 L CB 1.117 43.208 42.059 0.053 0.000 1.231 327 L HN 0.478 nan 8.230 nan 0.000 0.438 328 Y N -0.027 120.303 120.300 0.049 0.000 2.519 328 Y HA 0.318 4.868 4.550 -0.000 0.000 0.324 328 Y C 0.795 176.735 175.900 0.066 0.000 1.214 328 Y CA 0.051 58.194 58.100 0.070 0.000 1.260 328 Y CB 2.074 40.577 38.460 0.071 0.000 1.311 328 Y HN 0.651 nan 8.280 nan 0.000 0.505 329 S N -0.133 115.706 115.700 0.231 0.000 2.816 329 S HA 0.483 4.953 4.470 -0.000 0.000 0.253 329 S C -1.054 173.594 174.600 0.080 0.000 1.055 329 S CA -0.607 57.679 58.200 0.143 0.000 1.032 329 S CB 0.839 64.125 63.200 0.143 0.000 1.270 329 S HN 0.534 nan 8.310 nan 0.000 0.587 330 E N 0.964 121.197 120.200 0.055 0.000 2.176 330 E HA 0.449 4.799 4.350 -0.000 0.000 0.267 330 E C -0.946 175.714 176.600 0.099 0.000 0.893 330 E CA -0.522 55.854 56.400 -0.040 0.000 0.761 330 E CB 0.783 30.464 29.700 -0.032 0.000 1.133 330 E HN 0.534 nan 8.360 nan 0.000 0.409 331 Y N 1.490 121.818 120.300 0.046 0.000 2.130 331 Y HA 0.098 4.648 4.550 -0.000 0.000 0.383 331 Y C 1.180 177.074 175.900 -0.009 0.000 1.258 331 Y CA 0.104 58.222 58.100 0.031 0.000 1.776 331 Y CB 0.280 38.753 38.460 0.022 0.000 1.501 331 Y HN 0.404 nan 8.280 nan 0.000 0.719 338 S N -0.138 115.743 115.700 0.302 0.000 2.798 338 S HA 0.096 4.566 4.470 -0.000 0.000 0.277 338 S C -0.185 174.477 174.600 0.104 0.000 0.840 338 S CA 0.101 58.384 58.200 0.139 0.000 0.967 338 S CB 0.355 63.611 63.200 0.095 0.000 1.219 338 S HN 0.823 nan 8.310 nan 0.000 0.481 339 E N 2.213 122.441 120.200 0.045 0.000 2.038 339 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 339 E C 2.138 178.753 176.600 0.026 0.000 1.000 339 E CA 2.196 58.605 56.400 0.014 0.000 0.803 339 E CB -0.528 29.174 29.700 0.003 0.000 0.750 339 E HN 0.865 nan 8.360 nan 0.000 0.448 340 A N 0.144 122.984 122.820 0.034 0.000 1.898 340 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 340 A C 2.376 179.990 177.584 0.049 0.000 1.181 340 A CA 1.778 53.834 52.037 0.032 0.000 0.620 340 A CB -0.954 18.061 19.000 0.025 0.000 0.819 340 A HN 0.343 nan 8.150 nan 0.000 0.442 341 S N -1.087 114.658 115.700 0.075 0.000 2.359 341 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 341 S C 2.073 176.768 174.600 0.158 0.000 1.035 341 S CA 2.102 60.369 58.200 0.111 0.000 1.018 341 S CB -0.379 62.903 63.200 0.137 0.000 0.876 341 S HN 0.525 nan 8.310 nan 0.000 0.448 342 M N 0.889 120.585 119.600 0.161 0.000 2.117 342 M HA 0.053 4.533 4.480 -0.000 0.000 0.262 342 M C 1.819 178.119 176.300 0.000 0.000 1.065 342 M CA 1.657 56.994 55.300 0.062 0.000 1.114 342 M CB -0.347 32.197 32.600 -0.093 0.000 1.361 342 M HN 0.261 nan 8.290 nan 0.000 0.408 343 M N -0.550 119.053 119.600 0.006 0.000 2.394 343 M HA 0.069 4.549 4.480 -0.000 0.000 0.264 343 M C 2.142 178.455 176.300 0.022 0.000 1.073 343 M CA 1.276 56.579 55.300 0.005 0.000 1.111 343 M CB -1.937 30.672 32.600 0.016 0.000 1.401 343 M HN 0.482 nan 8.290 nan 0.000 0.448 344 G N 0.607 109.427 108.800 0.033 0.000 2.453 344 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 344 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 344 G C 1.662 176.581 174.900 0.031 0.000 1.201 344 G CA 0.302 45.422 45.100 0.034 0.000 0.784 344 G HN 0.334 nan 8.290 nan 0.000 0.545 345 L N -0.018 121.228 121.223 0.040 0.000 1.963 345 L HA -0.161 4.178 4.340 -0.000 0.000 0.220 345 L C 3.038 179.898 176.870 -0.017 0.000 1.076 345 L CA 1.415 56.271 54.840 0.027 0.000 0.772 345 L CB -0.551 41.538 42.059 0.050 0.000 0.892 345 L HN 0.233 nan 8.230 nan 0.000 0.435 346 L N -1.309 119.873 121.223 -0.068 0.000 2.093 346 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 346 L C 2.537 179.415 176.870 0.014 0.000 1.085 346 L CA 1.333 56.113 54.840 -0.100 0.000 0.755 346 L CB -0.854 41.105 42.059 -0.167 0.000 0.904 346 L HN 0.299 nan 8.230 nan 0.000 0.435 347 T N -0.836 113.741 114.554 0.038 0.000 2.777 347 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 347 T C 1.740 176.478 174.700 0.063 0.000 1.040 347 T CA 1.510 63.654 62.100 0.073 0.000 1.141 347 T CB -0.371 68.540 68.868 0.072 0.000 0.868 347 T HN 0.393 nan 8.240 nan 0.000 0.444 348 N N 0.523 119.251 118.700 0.046 0.000 2.069 348 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 348 N C 1.957 177.502 175.510 0.059 0.000 1.031 348 N CA 1.049 54.125 53.050 0.043 0.000 0.852 348 N CB -0.138 38.370 38.487 0.035 0.000 1.018 348 N HN 0.172 nan 8.380 nan 0.000 0.423 349 L N 1.175 122.438 121.223 0.066 0.000 2.072 349 L HA 0.032 4.372 4.340 -0.000 0.000 0.205 349 L C 2.368 179.306 176.870 0.113 0.000 1.079 349 L CA 1.558 56.453 54.840 0.091 0.000 0.752 349 L CB -0.725 41.388 42.059 0.090 0.000 0.906 349 L HN 0.170 nan 8.230 nan 0.000 0.436 350 A N -0.767 122.125 122.820 0.120 0.000 1.877 350 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 350 A C 2.004 179.644 177.584 0.094 0.000 1.186 350 A CA 1.918 54.044 52.037 0.149 0.000 0.620 350 A CB -0.803 18.315 19.000 0.197 0.000 0.822 350 A HN 0.506 nan 8.150 nan 0.000 0.443 351 D N -0.601 119.835 120.400 0.060 0.000 2.117 351 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 351 D C 2.186 178.504 176.300 0.029 0.000 0.987 351 D CA 1.174 55.183 54.000 0.015 0.000 0.829 351 D CB -0.304 40.503 40.800 0.013 0.000 0.961 351 D HN 0.423 nan 8.370 nan 0.000 0.460 352 R N 0.429 120.968 120.500 0.065 0.000 2.075 352 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 352 R C 2.213 178.615 176.300 0.169 0.000 1.126 352 R CA 0.934 57.091 56.100 0.095 0.000 0.963 352 R CB -0.086 30.288 30.300 0.123 0.000 0.858 352 R HN 0.111 nan 8.270 nan 0.000 0.435 353 E N 0.427 120.726 120.200 0.165 0.000 2.070 353 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 353 E C 1.716 178.406 176.600 0.149 0.000 1.004 353 E CA 1.116 57.620 56.400 0.173 0.000 0.805 353 E CB -0.115 29.664 29.700 0.131 0.000 0.744 353 E HN 0.069 nan 8.360 nan 0.000 0.451 354 L N -0.105 121.173 121.223 0.091 0.000 2.042 354 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 354 L C 2.130 179.028 176.870 0.046 0.000 1.076 354 L CA 1.486 56.353 54.840 0.045 0.000 0.749 354 L CB -0.585 41.424 42.059 -0.084 0.000 0.893 354 L HN 0.071 nan 8.230 nan 0.000 0.432 355 V N -0.554 119.367 119.914 0.011 0.000 2.407 355 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 355 V C 2.545 178.622 176.094 -0.028 0.000 1.055 355 V CA 1.811 64.090 62.300 -0.036 0.000 1.049 355 V CB -1.016 30.744 31.823 -0.106 0.000 0.662 355 V HN 0.563 nan 8.190 nan 0.000 0.455 356 H N -1.239 117.868 119.070 0.061 0.000 2.462 356 H HA 0.000 4.556 4.556 -0.000 0.000 0.292 356 H C 2.203 177.606 175.328 0.125 0.000 1.049 356 H CA 1.632 57.728 56.048 0.080 0.000 1.334 356 H CB 0.025 29.824 29.762 0.062 0.000 1.404 356 H HN 0.376 nan 8.280 nan 0.000 0.544 357 M N 0.367 120.106 119.600 0.231 0.000 2.175 357 M HA -0.121 4.359 4.480 -0.000 0.000 0.264 357 M C 1.936 178.427 176.300 0.318 0.000 1.063 357 M CA 1.129 56.595 55.300 0.276 0.000 1.119 357 M CB -0.043 32.673 32.600 0.194 0.000 1.377 357 M HN 0.094 nan 8.290 nan 0.000 0.415 358 I N 0.622 121.302 120.570 0.183 0.000 2.163 358 I HA -0.379 3.791 4.170 -0.000 0.000 0.243 358 I C 1.922 178.103 176.117 0.106 0.000 1.085 358 I CA 1.767 63.143 61.300 0.127 0.000 1.347 358 I CB -0.626 37.429 38.000 0.092 0.000 1.044 358 I HN 0.425 nan 8.210 nan 0.000 0.408 359 N N -0.773 118.008 118.700 0.134 0.000 2.331 359 N HA -0.206 4.534 4.740 -0.000 0.000 0.180 359 N C 1.681 177.266 175.510 0.125 0.000 1.019 359 N CA 0.821 53.938 53.050 0.113 0.000 0.881 359 N CB -0.103 38.456 38.487 0.120 0.000 0.972 359 N HN 0.439 nan 8.380 nan 0.000 0.435 360 W N 2.254 123.547 121.300 -0.010 0.000 2.379 360 W HA -0.036 4.624 4.660 -0.000 0.000 0.307 360 W C 2.314 178.753 176.519 -0.133 0.000 1.200 360 W CA 1.524 58.842 57.345 -0.045 0.000 1.297 360 W CB -0.477 28.963 29.460 -0.033 0.000 1.140 360 W HN -0.067 nan 8.180 nan 0.000 0.507 361 A N 1.023 123.557 122.820 -0.476 0.000 1.908 361 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 361 A C 1.976 179.014 177.584 -0.910 0.000 1.181 361 A CA 2.060 53.391 52.037 -1.176 0.000 0.627 361 A CB -0.845 17.549 19.000 -1.010 0.000 0.818 361 A HN 0.413 nan 8.150 nan 0.000 0.445 362 K N -0.680 119.512 120.400 -0.346 0.000 2.281 362 K HA -0.116 4.204 4.320 -0.000 0.000 0.203 362 K C 1.622 178.172 176.600 -0.084 0.000 1.046 362 K CA 1.240 57.509 56.287 -0.031 0.000 0.938 362 K CB -0.118 32.408 32.500 0.043 0.000 0.737 362 K HN 0.454 nan 8.250 nan 0.000 0.458 363 R N 0.385 120.754 120.500 -0.219 0.000 2.334 363 R HA 0.119 4.459 4.340 -0.000 0.000 0.216 363 R C -0.028 176.125 176.300 -0.245 0.000 0.905 363 R CA -0.071 55.927 56.100 -0.169 0.000 1.064 363 R CB 0.519 30.752 30.300 -0.112 0.000 1.046 363 R HN -0.101 nan 8.270 nan 0.000 0.508 364 V N 4.290 123.957 119.914 -0.412 0.000 2.470 364 V HA 0.103 4.223 4.120 -0.000 0.000 0.276 364 V C -2.053 173.956 176.094 -0.141 0.000 1.040 364 V CA -1.642 60.441 62.300 -0.361 0.000 1.008 364 V CB 0.890 32.365 31.823 -0.579 0.000 0.990 364 V HN -0.020 nan 8.190 nan 0.000 0.477 365 P HA 0.174 nan 4.420 nan 0.000 0.260 365 P C 0.978 178.276 177.300 -0.004 0.000 1.185 365 P CA 1.523 64.603 63.100 -0.035 0.000 0.763 365 P CB 0.411 32.086 31.700 -0.043 0.000 0.776 366 G N 2.817 111.654 108.800 0.062 0.000 2.279 366 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.223 366 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.223 366 G C 0.877 175.890 174.900 0.189 0.000 1.015 366 G CA 0.122 45.299 45.100 0.129 0.000 0.621 366 G HN 0.475 nan 8.290 nan 0.000 0.506 367 F N 1.523 121.455 119.950 -0.030 0.000 2.102 367 F HA 0.170 4.697 4.527 -0.000 0.000 0.298 367 F C 2.511 178.312 175.800 0.001 0.000 1.105 367 F CA 2.525 60.502 58.000 -0.038 0.000 1.239 367 F CB -0.221 38.703 39.000 -0.127 0.000 0.991 367 F HN 0.149 nan 8.300 nan 0.000 0.474 368 V N 0.133 120.112 119.914 0.108 0.000 3.217 368 V HA -0.154 3.966 4.120 -0.000 0.000 0.264 368 V C 1.351 177.413 176.094 -0.054 0.000 1.135 368 V CA 1.654 63.961 62.300 0.011 0.000 1.142 368 V CB -0.630 31.238 31.823 0.075 0.000 0.754 368 V HN 0.263 nan 8.190 nan 0.000 0.484 369 D N -0.030 120.356 120.400 -0.024 0.000 2.310 369 D HA -0.018 4.622 4.640 -0.000 0.000 0.212 369 D C 0.793 177.008 176.300 -0.142 0.000 0.965 369 D CA 0.389 54.336 54.000 -0.088 0.000 0.879 369 D CB -0.011 40.718 40.800 -0.118 0.000 0.921 369 D HN 0.274 nan 8.370 nan 0.000 0.510 370 L N 1.181 122.318 121.223 -0.143 0.000 2.466 370 L HA 0.117 4.457 4.340 -0.000 0.000 0.257 370 L C 1.398 178.157 176.870 -0.185 0.000 1.189 370 L CA -0.244 54.495 54.840 -0.168 0.000 0.813 370 L CB 0.400 42.308 42.059 -0.252 0.000 1.118 370 L HN -0.022 nan 8.230 nan 0.000 0.471 371 T N -0.832 113.622 114.554 -0.167 0.000 2.856 371 T HA 0.142 4.492 4.350 -0.000 0.000 0.306 371 T C 1.246 175.867 174.700 -0.132 0.000 1.062 371 T CA -0.248 61.773 62.100 -0.131 0.000 1.083 371 T CB 0.366 69.169 68.868 -0.108 0.000 0.984 371 T HN 0.527 nan 8.240 nan 0.000 0.542 372 L N 0.697 121.875 121.223 -0.074 0.000 2.083 372 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 372 L C 2.564 179.423 176.870 -0.018 0.000 1.083 372 L CA 2.107 56.919 54.840 -0.048 0.000 0.752 372 L CB -0.959 41.097 42.059 -0.006 0.000 0.899 372 L HN 0.994 nan 8.230 nan 0.000 0.433 373 H N -1.065 117.959 119.070 -0.077 0.000 2.457 373 H HA -0.122 4.434 4.556 -0.000 0.000 0.294 373 H C 1.594 176.892 175.328 -0.049 0.000 1.064 373 H CA 1.900 57.917 56.048 -0.052 0.000 1.330 373 H CB -0.048 29.669 29.762 -0.076 0.000 1.395 373 H HN 0.410 nan 8.280 nan 0.000 0.541 374 D N -0.231 120.040 120.400 -0.214 0.000 2.249 374 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 374 D C 1.931 178.194 176.300 -0.062 0.000 0.962 374 D CA 0.587 54.437 54.000 -0.250 0.000 0.860 374 D CB 0.024 40.573 40.800 -0.417 0.000 0.955 374 D HN 0.567 nan 8.370 nan 0.000 0.505 375 Q N 0.023 119.711 119.800 -0.187 0.000 2.079 375 Q HA -0.058 4.282 4.340 -0.000 0.000 0.200 375 Q C 2.223 178.299 176.000 0.127 0.000 0.974 375 Q CA 0.777 56.428 55.803 -0.254 0.000 0.840 375 Q CB 0.235 28.722 28.738 -0.417 0.000 0.898 375 Q HN 0.125 nan 8.270 nan 0.000 0.430 376 V N 0.348 120.300 119.914 0.064 0.000 2.515 376 V HA -0.252 3.868 4.120 -0.000 0.000 0.250 376 V C 2.190 178.360 176.094 0.127 0.000 1.058 376 V CA 1.749 64.112 62.300 0.106 0.000 1.064 376 V CB -0.701 31.153 31.823 0.053 0.000 0.675 376 V HN 0.509 nan 8.190 nan 0.000 0.461 377 H N -0.513 118.543 119.070 -0.024 0.000 2.357 377 H HA -0.120 4.436 4.556 -0.000 0.000 0.301 377 H C 2.251 177.674 175.328 0.158 0.000 1.082 377 H CA 1.544 57.627 56.048 0.057 0.000 1.342 377 H CB 0.218 30.035 29.762 0.091 0.000 1.389 377 H HN 0.252 nan 8.280 nan 0.000 0.511 378 L N 0.926 122.279 121.223 0.217 0.000 2.046 378 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 378 L C 2.768 179.735 176.870 0.161 0.000 1.077 378 L CA 1.160 56.101 54.840 0.168 0.000 0.747 378 L CB -1.018 41.233 42.059 0.320 0.000 0.896 378 L HN 0.280 nan 8.230 nan 0.000 0.432 379 L N -1.163 120.208 121.223 0.246 0.000 2.093 379 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 379 L C 2.464 179.499 176.870 0.276 0.000 1.085 379 L CA 1.040 56.033 54.840 0.255 0.000 0.755 379 L CB -0.429 41.787 42.059 0.261 0.000 0.904 379 L HN 0.333 nan 8.230 nan 0.000 0.435 380 E N -0.337 119.983 120.200 0.199 0.000 2.118 380 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 380 E C 2.049 178.749 176.600 0.167 0.000 0.992 380 E CA 1.738 58.278 56.400 0.233 0.000 0.804 380 E CB 0.035 29.810 29.700 0.125 0.000 0.741 380 E HN 0.599 nan 8.360 nan 0.000 0.458 381 C N -0.628 118.659 119.300 -0.021 0.000 2.634 381 C HA 0.362 4.822 4.460 -0.000 0.000 0.268 381 C C 2.212 177.148 174.990 -0.090 0.000 1.322 381 C CA 0.269 59.233 59.018 -0.090 0.000 1.737 381 C CB -0.098 27.538 27.740 -0.174 0.000 1.976 381 C HN 0.482 nan 8.230 nan 0.000 0.547 382 A N 0.536 123.350 122.820 -0.011 0.000 2.343 382 A HA 0.133 4.453 4.320 -0.000 0.000 0.223 382 A C 1.869 179.441 177.584 -0.020 0.000 1.214 382 A CA -0.034 51.992 52.037 -0.019 0.000 0.900 382 A CB -0.540 18.494 19.000 0.057 0.000 0.942 382 A HN 0.805 nan 8.150 nan 0.000 0.507 383 W N -0.496 120.805 121.300 0.001 0.000 2.358 383 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 383 W C 1.184 177.682 176.519 -0.035 0.000 1.208 383 W CA 1.207 58.551 57.345 -0.001 0.000 1.274 383 W CB -1.051 28.416 29.460 0.012 0.000 1.138 383 W HN 0.264 nan 8.180 nan 0.000 0.515 384 L N 1.954 122.588 121.223 -0.982 0.000 2.093 384 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 384 L C 2.574 179.236 176.870 -0.347 0.000 1.085 384 L CA 2.032 56.365 54.840 -0.844 0.000 0.755 384 L CB -1.007 40.304 42.059 -1.246 0.000 0.904 384 L HN -0.002 nan 8.230 nan 0.000 0.435 385 E N -0.528 119.498 120.200 -0.289 0.000 2.118 385 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 385 E C 2.257 178.816 176.600 -0.068 0.000 0.992 385 E CA 1.688 58.004 56.400 -0.141 0.000 0.804 385 E CB -0.183 29.456 29.700 -0.101 0.000 0.741 385 E HN 0.547 nan 8.360 nan 0.000 0.458 386 I N 0.387 120.924 120.570 -0.055 0.000 2.233 386 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 386 I C 2.151 178.246 176.117 -0.037 0.000 1.093 386 I CA 0.384 61.651 61.300 -0.056 0.000 1.380 386 I CB -0.074 37.885 38.000 -0.068 0.000 1.067 386 I HN 0.096 nan 8.210 nan 0.000 0.413 387 L N -0.030 121.203 121.223 0.016 0.000 2.021 387 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 387 L C 2.489 179.376 176.870 0.029 0.000 1.074 387 L CA 2.138 57.011 54.840 0.056 0.000 0.760 387 L CB -0.647 41.494 42.059 0.137 0.000 0.889 387 L HN 0.241 nan 8.230 nan 0.000 0.433 388 M N -2.060 117.539 119.600 -0.003 0.000 2.156 388 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 388 M C 2.283 178.612 176.300 0.048 0.000 1.067 388 M CA 1.457 56.754 55.300 -0.006 0.000 1.131 388 M CB -0.197 32.376 32.600 -0.045 0.000 1.368 388 M HN 0.232 nan 8.290 nan 0.000 0.416 389 I N -0.156 120.474 120.570 0.100 0.000 2.493 389 I HA -0.146 4.024 4.170 -0.000 0.000 0.254 389 I C 2.071 178.391 176.117 0.338 0.000 1.160 389 I CA 1.246 62.692 61.300 0.242 0.000 1.445 389 I CB -0.210 37.931 38.000 0.235 0.000 1.086 389 I HN 0.261 nan 8.210 nan 0.000 0.433 390 G N 0.708 109.648 108.800 0.233 0.000 2.403 390 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 390 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 390 G C 1.504 176.452 174.900 0.080 0.000 1.154 390 G CA 0.660 45.898 45.100 0.231 0.000 0.784 390 G HN 0.364 nan 8.290 nan 0.000 0.538 391 L N 0.907 122.123 121.223 -0.012 0.000 1.976 391 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 391 L C 2.901 179.683 176.870 -0.147 0.000 1.071 391 L CA 1.510 56.243 54.840 -0.179 0.000 0.746 391 L CB -0.751 41.133 42.059 -0.292 0.000 0.890 391 L HN 0.060 nan 8.230 nan 0.000 0.432 392 V N -0.203 119.692 119.914 -0.032 0.000 2.380 392 V HA -0.342 3.778 4.120 -0.000 0.000 0.251 392 V C 2.164 178.338 176.094 0.133 0.000 1.063 392 V CA 2.299 64.626 62.300 0.044 0.000 1.055 392 V CB -0.912 31.001 31.823 0.149 0.000 0.657 392 V HN 0.777 nan 8.190 nan 0.000 0.455 393 W N 1.014 122.264 121.300 -0.083 0.000 2.418 393 W HA -0.164 4.496 4.660 -0.000 0.000 0.319 393 W C 2.583 178.945 176.519 -0.263 0.000 1.183 393 W CA 1.301 58.483 57.345 -0.273 0.000 1.327 393 W CB -0.432 28.520 29.460 -0.847 0.000 1.163 393 W HN 0.081 nan 8.180 nan 0.000 0.479 394 R N 0.383 120.606 120.500 -0.462 0.000 2.204 394 R HA -0.167 4.173 4.340 -0.000 0.000 0.253 394 R C 2.016 178.116 176.300 -0.333 0.000 1.172 394 R CA 1.954 57.769 56.100 -0.476 0.000 0.994 394 R CB -0.464 29.655 30.300 -0.302 0.000 0.874 394 R HN 0.065 nan 8.270 nan 0.000 0.462 395 S N -0.032 115.522 115.700 -0.243 0.000 2.577 395 S HA 0.098 4.568 4.470 -0.000 0.000 0.219 395 S C 1.236 175.790 174.600 -0.077 0.000 0.962 395 S CA -0.222 57.880 58.200 -0.164 0.000 0.921 395 S CB 0.293 63.359 63.200 -0.222 0.000 0.789 395 S HN 0.264 nan 8.310 nan 0.000 0.497 396 M N 1.511 121.035 119.600 -0.127 0.000 2.067 396 M HA -0.048 4.432 4.480 -0.000 0.000 0.260 396 M C 0.767 177.003 176.300 -0.107 0.000 1.069 396 M CA 1.515 56.763 55.300 -0.087 0.000 1.117 396 M CB 0.074 32.593 32.600 -0.135 0.000 1.334 396 M HN 0.031 nan 8.290 nan 0.000 0.407 397 E N -0.177 119.911 120.200 -0.187 0.000 2.335 397 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 397 E C -0.535 175.779 176.600 -0.477 0.000 1.077 397 E CA 0.308 56.529 56.400 -0.299 0.000 1.010 397 E CB -0.271 29.208 29.700 -0.368 0.000 1.141 397 E HN 0.564 nan 8.360 nan 0.000 0.452 398 H N 0.653 119.646 119.070 -0.129 0.000 2.511 398 H HA 0.199 4.755 4.556 -0.000 0.000 0.228 398 H C -2.342 172.928 175.328 -0.097 0.000 1.424 398 H CA -1.796 54.185 56.048 -0.113 0.000 1.321 398 H CB 0.714 30.397 29.762 -0.132 0.000 1.720 398 H HN 0.011 nan 8.280 nan 0.000 0.512 399 P HA -0.053 nan 4.420 nan 0.000 0.263 399 P C 1.275 178.570 177.300 -0.009 0.000 1.175 399 P CA 1.425 64.510 63.100 -0.024 0.000 0.761 399 P CB 0.712 32.390 31.700 -0.036 0.000 0.794 400 G N 1.461 110.252 108.800 -0.015 0.000 2.176 400 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 400 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 400 G C 0.010 174.904 174.900 -0.011 0.000 0.979 400 G CA 0.052 45.149 45.100 -0.005 0.000 0.641 400 G HN 0.605 nan 8.290 nan 0.000 0.530 401 K N -0.362 120.017 120.400 -0.035 0.000 2.426 401 K HA 0.698 5.018 4.320 -0.000 0.000 0.251 401 K C -0.703 175.799 176.600 -0.163 0.000 0.941 401 K CA -0.822 55.426 56.287 -0.065 0.000 0.808 401 K CB 2.364 34.847 32.500 -0.029 0.000 1.265 401 K HN 0.113 nan 8.250 nan 0.000 0.432 402 L N 2.923 124.001 121.223 -0.242 0.000 2.322 402 L HA 0.470 4.810 4.340 -0.000 0.000 0.281 402 L C -0.357 176.290 176.870 -0.371 0.000 1.014 402 L CA -0.816 53.765 54.840 -0.433 0.000 0.815 402 L CB 1.408 43.031 42.059 -0.726 0.000 1.247 402 L HN 0.403 nan 8.230 nan 0.000 0.421 403 L N 3.127 124.086 121.223 -0.440 0.000 2.494 403 L HA 0.261 4.601 4.340 -0.000 0.000 0.251 403 L C 0.445 177.120 176.870 -0.324 0.000 1.119 403 L CA -0.152 54.486 54.840 -0.337 0.000 1.026 403 L CB 0.241 42.058 42.059 -0.403 0.000 1.370 403 L HN 0.547 nan 8.230 nan 0.000 0.426 404 F N 1.953 121.816 119.950 -0.146 0.000 2.216 404 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 404 F C 1.394 177.131 175.800 -0.104 0.000 1.085 404 F CA 0.952 58.894 58.000 -0.098 0.000 1.326 404 F CB -0.013 38.957 39.000 -0.050 0.000 1.027 404 F HN 0.471 nan 8.300 nan 0.000 0.497 405 A N -1.955 120.884 122.820 0.031 0.000 2.586 405 A HA 0.467 4.787 4.320 -0.000 0.000 0.291 405 A C -2.103 175.376 177.584 -0.176 0.000 1.062 405 A CA -1.007 50.965 52.037 -0.108 0.000 0.666 405 A CB 0.066 19.023 19.000 -0.071 0.000 1.281 405 A HN -0.180 nan 8.150 nan 0.000 0.421 406 P HA -0.173 nan 4.420 nan 0.000 0.217 406 P C 0.755 178.000 177.300 -0.092 0.000 1.151 406 P CA 2.114 65.051 63.100 -0.271 0.000 0.849 406 P CB 0.026 31.436 31.700 -0.484 0.000 0.787 407 N N -1.400 117.302 118.700 0.003 0.000 2.235 407 N HA 0.090 4.830 4.740 -0.000 0.000 0.209 407 N C -0.221 175.367 175.510 0.130 0.000 1.122 407 N CA 0.011 53.144 53.050 0.138 0.000 0.845 407 N CB -0.151 38.604 38.487 0.445 0.000 1.004 407 N HN 0.105 nan 8.380 nan 0.000 0.499 408 L N 0.693 121.967 121.223 0.086 0.000 2.529 408 L HA 0.487 4.827 4.340 -0.000 0.000 0.258 408 L C -1.867 175.071 176.870 0.115 0.000 1.032 408 L CA -0.811 54.109 54.840 0.133 0.000 0.899 408 L CB 1.349 43.508 42.059 0.167 0.000 1.174 408 L HN 0.065 nan 8.230 nan 0.000 0.458 409 L N 5.168 126.437 121.223 0.077 0.000 2.316 409 L HA 0.646 4.986 4.340 -0.000 0.000 0.280 409 L C -1.590 175.325 176.870 0.076 0.000 1.006 409 L CA -0.116 54.738 54.840 0.023 0.000 0.836 409 L CB 1.275 43.301 42.059 -0.055 0.000 1.221 409 L HN 0.495 nan 8.230 nan 0.000 0.418 410 L N 3.840 125.125 121.223 0.104 0.000 2.317 410 L HA 0.475 4.815 4.340 -0.000 0.000 0.281 410 L C -0.231 176.687 176.870 0.080 0.000 1.024 410 L CA -0.744 54.171 54.840 0.125 0.000 0.810 410 L CB 1.841 44.040 42.059 0.234 0.000 1.240 410 L HN 0.596 nan 8.230 nan 0.000 0.427 411 D N 1.163 121.619 120.400 0.095 0.000 2.344 411 D HA 0.062 4.702 4.640 -0.000 0.000 0.244 411 D C 1.207 177.603 176.300 0.159 0.000 1.134 411 D CA -0.317 53.734 54.000 0.087 0.000 0.930 411 D CB 1.106 41.949 40.800 0.072 0.000 1.175 411 D HN 0.351 nan 8.370 nan 0.000 0.437 412 R N 2.082 122.660 120.500 0.131 0.000 2.119 412 R HA -0.227 4.113 4.340 -0.000 0.000 0.246 412 R C 0.842 177.250 176.300 0.179 0.000 1.146 412 R CA 1.712 57.930 56.100 0.198 0.000 0.962 412 R CB -0.437 29.927 30.300 0.106 0.000 0.863 412 R HN 0.524 nan 8.270 nan 0.000 0.442 413 N N 0.413 119.170 118.700 0.095 0.000 2.512 413 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 413 N C 1.305 176.817 175.510 0.003 0.000 1.073 413 N CA 0.620 53.695 53.050 0.041 0.000 0.911 413 N CB 0.155 38.661 38.487 0.032 0.000 0.964 413 N HN 0.384 nan 8.380 nan 0.000 0.447 414 Q N -0.922 118.893 119.800 0.025 0.000 2.389 414 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 414 Q C 1.959 177.822 176.000 -0.229 0.000 0.944 414 Q CA 0.531 56.284 55.803 -0.083 0.000 0.908 414 Q CB 0.166 28.847 28.738 -0.095 0.000 1.002 414 Q HN 0.391 nan 8.270 nan 0.000 0.493 415 G N 1.340 109.948 108.800 -0.320 0.000 2.479 415 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 415 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 415 G C 1.396 176.026 174.900 -0.450 0.000 1.115 415 G CA 0.664 45.226 45.100 -0.897 0.000 0.757 415 G HN 0.161 nan 8.290 nan 0.000 0.560 416 K N -0.350 119.907 120.400 -0.238 0.000 2.555 416 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 416 K C 1.879 178.402 176.600 -0.128 0.000 1.032 416 K CA 0.269 56.469 56.287 -0.145 0.000 1.004 416 K CB -0.390 32.065 32.500 -0.075 0.000 0.804 416 K HN 0.287 nan 8.250 nan 0.000 0.496 417 C N -0.106 119.092 119.300 -0.171 0.000 2.500 417 C HA 0.125 4.585 4.460 -0.000 0.000 0.273 417 C C 0.363 175.288 174.990 -0.109 0.000 1.428 417 C CA -0.313 58.630 59.018 -0.124 0.000 1.766 417 C CB -0.328 27.307 27.740 -0.174 0.000 1.817 417 C HN 0.047 nan 8.230 nan 0.000 0.543 418 V N 0.905 120.729 119.914 -0.150 0.000 2.483 418 V HA 0.236 4.356 4.120 -0.000 0.000 0.297 418 V C -0.172 175.869 176.094 -0.088 0.000 1.027 418 V CA -0.701 61.532 62.300 -0.111 0.000 0.855 418 V CB 1.619 33.355 31.823 -0.144 0.000 0.995 418 V HN 0.281 nan 8.190 nan 0.000 0.424 419 E N 2.663 122.841 120.200 -0.037 0.000 2.502 419 E HA 0.261 4.611 4.350 -0.000 0.000 0.261 419 E C 1.375 177.993 176.600 0.030 0.000 0.974 419 E CA 1.330 57.724 56.400 -0.009 0.000 0.936 419 E CB 0.495 30.197 29.700 0.003 0.000 0.926 419 E HN 1.102 nan 8.360 nan 0.000 0.459 420 G N 3.779 112.606 108.800 0.044 0.000 2.220 420 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.269 420 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.269 420 G C 0.775 175.647 174.900 -0.047 0.000 0.977 420 G CA 0.795 45.977 45.100 0.137 0.000 0.634 420 G HN 0.634 nan 8.290 nan 0.000 0.539 421 M N 0.048 119.556 119.600 -0.154 0.000 2.447 421 M HA 0.354 4.834 4.480 -0.000 0.000 0.264 421 M C 2.312 178.404 176.300 -0.347 0.000 1.095 421 M CA 1.622 56.736 55.300 -0.309 0.000 1.125 421 M CB 0.046 32.416 32.600 -0.383 0.000 1.389 421 M HN 0.203 nan 8.290 nan 0.000 0.459 422 V N 0.980 120.736 119.914 -0.263 0.000 2.490 422 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 422 V C 1.720 177.790 176.094 -0.040 0.000 1.061 422 V CA 2.165 64.362 62.300 -0.172 0.000 1.064 422 V CB -0.359 31.403 31.823 -0.102 0.000 0.670 422 V HN 0.526 nan 8.190 nan 0.000 0.461 423 E N 0.254 120.420 120.200 -0.057 0.000 2.038 423 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 423 E C 1.911 178.505 176.600 -0.010 0.000 1.000 423 E CA 2.018 58.407 56.400 -0.019 0.000 0.803 423 E CB -0.404 29.284 29.700 -0.019 0.000 0.750 423 E HN 0.656 nan 8.360 nan 0.000 0.448 424 I N -0.060 120.465 120.570 -0.075 0.000 2.163 424 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 424 I C 1.859 178.078 176.117 0.169 0.000 1.085 424 I CA 0.830 62.119 61.300 -0.019 0.000 1.347 424 I CB -0.209 37.732 38.000 -0.099 0.000 1.044 424 I HN 0.054 nan 8.210 nan 0.000 0.408 425 F N 1.275 121.193 119.950 -0.053 0.000 2.126 425 F HA -0.272 4.255 4.527 -0.000 0.000 0.299 425 F C 2.355 178.143 175.800 -0.019 0.000 1.096 425 F CA 1.485 59.473 58.000 -0.020 0.000 1.255 425 F CB -0.958 38.037 39.000 -0.008 0.000 0.997 425 F HN 0.147 nan 8.300 nan 0.000 0.479 426 D N -0.361 120.149 120.400 0.183 0.000 2.104 426 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 426 D C 2.458 178.804 176.300 0.076 0.000 0.994 426 D CA 1.364 55.422 54.000 0.098 0.000 0.830 426 D CB -0.397 40.449 40.800 0.076 0.000 0.959 426 D HN 0.237 nan 8.370 nan 0.000 0.452 427 M N -0.157 119.501 119.600 0.097 0.000 2.117 427 M HA -0.119 4.361 4.480 -0.000 0.000 0.262 427 M C 2.357 178.737 176.300 0.133 0.000 1.065 427 M CA 1.013 56.411 55.300 0.163 0.000 1.114 427 M CB -0.313 32.371 32.600 0.141 0.000 1.361 427 M HN 0.006 nan 8.290 nan 0.000 0.408 428 L N 0.158 121.409 121.223 0.047 0.000 2.046 428 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 428 L C 2.423 179.262 176.870 -0.053 0.000 1.077 428 L CA 1.088 55.916 54.840 -0.021 0.000 0.747 428 L CB -0.575 41.427 42.059 -0.095 0.000 0.896 428 L HN 0.307 nan 8.230 nan 0.000 0.432 429 L N -0.559 120.633 121.223 -0.052 0.000 2.046 429 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 429 L C 2.867 179.704 176.870 -0.055 0.000 1.077 429 L CA 1.202 56.004 54.840 -0.063 0.000 0.747 429 L CB -0.732 41.303 42.059 -0.039 0.000 0.896 429 L HN 0.265 nan 8.230 nan 0.000 0.432 430 A N -0.424 122.372 122.820 -0.040 0.000 1.902 430 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 430 A C 2.347 179.845 177.584 -0.143 0.000 1.181 430 A CA 2.352 54.341 52.037 -0.080 0.000 0.623 430 A CB -0.878 18.073 19.000 -0.081 0.000 0.818 430 A HN 0.410 nan 8.150 nan 0.000 0.443 431 T N -0.644 113.829 114.554 -0.135 0.000 2.777 431 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 431 T C 2.238 176.756 174.700 -0.305 0.000 1.040 431 T CA 1.556 63.502 62.100 -0.255 0.000 1.141 431 T CB -0.334 68.452 68.868 -0.136 0.000 0.868 431 T HN 0.423 nan 8.240 nan 0.000 0.444 432 S N 0.659 116.280 115.700 -0.131 0.000 2.383 432 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 432 S C 2.422 177.008 174.600 -0.023 0.000 1.030 432 S CA 1.099 59.281 58.200 -0.030 0.000 1.002 432 S CB -0.447 62.727 63.200 -0.043 0.000 0.829 432 S HN 0.420 nan 8.310 nan 0.000 0.467 433 S N 0.354 116.014 115.700 -0.067 0.000 2.368 433 S HA -0.068 4.402 4.470 -0.000 0.000 0.224 433 S C 1.926 176.501 174.600 -0.043 0.000 1.029 433 S CA 1.362 59.532 58.200 -0.050 0.000 0.988 433 S CB -0.188 62.975 63.200 -0.061 0.000 0.838 433 S HN 0.514 nan 8.310 nan 0.000 0.462 434 R N 0.129 120.565 120.500 -0.106 0.000 2.092 434 R HA 0.089 4.429 4.340 -0.000 0.000 0.231 434 R C 1.921 178.248 176.300 0.045 0.000 1.119 434 R CA 1.549 57.596 56.100 -0.089 0.000 0.970 434 R CB -0.592 29.591 30.300 -0.193 0.000 0.864 434 R HN 0.476 nan 8.270 nan 0.000 0.440 435 F N 0.166 120.133 119.950 0.029 0.000 2.171 435 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 435 F C 2.688 178.515 175.800 0.046 0.000 1.090 435 F CA 0.736 58.775 58.000 0.065 0.000 1.293 435 F CB -0.140 38.932 39.000 0.119 0.000 1.013 435 F HN 0.080 nan 8.300 nan 0.000 0.486 436 R N 0.502 121.115 120.500 0.189 0.000 2.083 436 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 436 R C 2.214 178.552 176.300 0.065 0.000 1.137 436 R CA 1.503 57.652 56.100 0.083 0.000 0.951 436 R CB -0.217 30.094 30.300 0.018 0.000 0.851 436 R HN 0.259 nan 8.270 nan 0.000 0.434 437 M N -0.219 119.416 119.600 0.058 0.000 2.099 437 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 437 M C 2.255 178.589 176.300 0.058 0.000 1.067 437 M CA 1.560 56.883 55.300 0.039 0.000 1.124 437 M CB -0.418 32.194 32.600 0.020 0.000 1.353 437 M HN 0.207 nan 8.290 nan 0.000 0.410 438 M N -0.143 119.515 119.600 0.097 0.000 2.632 438 M HA -0.094 4.386 4.480 -0.000 0.000 0.256 438 M C 0.176 176.531 176.300 0.092 0.000 1.080 438 M CA 0.443 55.805 55.300 0.104 0.000 1.084 438 M CB -0.840 31.858 32.600 0.164 0.000 1.439 438 M HN 0.313 nan 8.290 nan 0.000 0.509 439 N N 1.658 120.413 118.700 0.092 0.000 2.738 439 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 439 N C -0.773 174.793 175.510 0.093 0.000 1.047 439 N CA 0.137 53.232 53.050 0.076 0.000 0.707 439 N CB -1.167 37.348 38.487 0.047 0.000 0.937 439 N HN 0.273 nan 8.380 nan 0.000 0.545 440 L N 0.638 121.935 121.223 0.123 0.000 2.578 440 L HA 0.023 4.363 4.340 -0.000 0.000 0.279 440 L C 0.509 177.469 176.870 0.150 0.000 1.227 440 L CA 0.929 55.815 54.840 0.076 0.000 0.900 440 L CB 0.453 42.480 42.059 -0.053 0.000 1.144 440 L HN 0.186 nan 8.230 nan 0.000 0.496 441 Q N 3.578 123.417 119.800 0.065 0.000 2.227 441 Q HA 0.301 4.641 4.340 -0.000 0.000 0.245 441 Q C 1.077 177.061 176.000 -0.027 0.000 0.926 441 Q CA 0.331 56.189 55.803 0.091 0.000 0.895 441 Q CB 1.226 29.990 28.738 0.044 0.000 1.230 441 Q HN 0.870 nan 8.270 nan 0.000 0.450 442 G N 1.452 110.290 108.800 0.063 0.000 2.440 442 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 442 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 442 G C 1.049 175.883 174.900 -0.109 0.000 1.154 442 G CA 0.934 45.971 45.100 -0.104 0.000 0.767 442 G HN 0.565 nan 8.290 nan 0.000 0.552 443 E N 0.607 120.782 120.200 -0.041 0.000 2.085 443 E HA -0.074 4.276 4.350 -0.000 0.000 0.194 443 E C 2.485 179.028 176.600 -0.096 0.000 0.994 443 E CA 1.357 57.729 56.400 -0.046 0.000 0.801 443 E CB -0.159 29.536 29.700 -0.009 0.000 0.743 443 E HN 0.632 nan 8.360 nan 0.000 0.453 444 E N -0.425 119.713 120.200 -0.104 0.000 2.072 444 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 444 E C 1.872 178.337 176.600 -0.225 0.000 0.985 444 E CA 0.862 57.184 56.400 -0.130 0.000 0.801 444 E CB -0.238 29.401 29.700 -0.102 0.000 0.750 444 E HN 0.263 nan 8.360 nan 0.000 0.452 445 F N 1.232 120.881 119.950 -0.503 0.000 2.126 445 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 445 F C 2.101 177.627 175.800 -0.457 0.000 1.096 445 F CA 1.014 58.599 58.000 -0.692 0.000 1.255 445 F CB -0.435 37.716 39.000 -1.415 0.000 0.997 445 F HN -0.196 nan 8.300 nan 0.000 0.479 446 V N -0.528 118.997 119.914 -0.649 0.000 2.515 446 V HA -0.274 3.846 4.120 -0.000 0.000 0.250 446 V C 2.515 178.396 176.094 -0.355 0.000 1.058 446 V CA 1.805 63.756 62.300 -0.582 0.000 1.064 446 V CB -0.647 31.041 31.823 -0.226 0.000 0.675 446 V HN 0.670 nan 8.190 nan 0.000 0.461 447 C N -0.851 118.295 119.300 -0.258 0.000 2.453 447 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 447 C C 2.475 177.364 174.990 -0.167 0.000 1.262 447 C CA 0.476 59.398 59.018 -0.162 0.000 1.718 447 C CB -1.029 26.645 27.740 -0.110 0.000 2.031 447 C HN 0.466 nan 8.230 nan 0.000 0.480 448 L N 1.374 122.467 121.223 -0.218 0.000 2.043 448 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 448 L C 2.430 179.194 176.870 -0.177 0.000 1.075 448 L CA 1.776 56.518 54.840 -0.164 0.000 0.752 448 L CB -1.062 40.899 42.059 -0.163 0.000 0.891 448 L HN 0.390 nan 8.230 nan 0.000 0.432 449 K N -1.445 118.748 120.400 -0.344 0.000 2.148 449 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 449 K C 2.165 178.782 176.600 0.028 0.000 1.050 449 K CA 1.258 57.390 56.287 -0.259 0.000 0.942 449 K CB 0.101 32.274 32.500 -0.545 0.000 0.724 449 K HN 0.177 nan 8.250 nan 0.000 0.446 450 S N 0.551 116.262 115.700 0.019 0.000 2.395 450 S HA 0.043 4.513 4.470 -0.000 0.000 0.225 450 S C 1.719 176.316 174.600 -0.005 0.000 1.027 450 S CA 0.597 58.820 58.200 0.039 0.000 0.965 450 S CB -0.068 63.107 63.200 -0.043 0.000 0.812 450 S HN 0.242 nan 8.310 nan 0.000 0.482 451 I N 1.357 121.913 120.570 -0.024 0.000 2.163 451 I HA -0.223 3.947 4.170 -0.000 0.000 0.243 451 I C 1.975 178.091 176.117 -0.002 0.000 1.085 451 I CA 1.252 62.542 61.300 -0.018 0.000 1.347 451 I CB -0.405 37.588 38.000 -0.011 0.000 1.044 451 I HN 0.254 nan 8.210 nan 0.000 0.408 452 I N 0.127 120.704 120.570 0.012 0.000 2.118 452 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 452 I C 2.523 178.660 176.117 0.033 0.000 1.070 452 I CA 1.361 62.674 61.300 0.023 0.000 1.327 452 I CB -0.367 37.646 38.000 0.022 0.000 1.034 452 I HN 0.231 nan 8.210 nan 0.000 0.405 453 L N 0.437 121.708 121.223 0.080 0.000 2.043 453 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 453 L C 2.187 179.086 176.870 0.048 0.000 1.075 453 L CA 2.017 56.912 54.840 0.093 0.000 0.752 453 L CB -0.404 41.698 42.059 0.072 0.000 0.891 453 L HN 0.165 nan 8.230 nan 0.000 0.432 454 L N -1.101 120.122 121.223 0.000 0.000 2.202 454 L HA -0.049 4.291 4.340 -0.000 0.000 0.205 454 L C 2.329 179.104 176.870 -0.158 0.000 1.083 454 L CA 1.084 55.896 54.840 -0.047 0.000 0.790 454 L CB -0.634 41.384 42.059 -0.068 0.000 0.942 454 L HN 0.424 nan 8.230 nan 0.000 0.452 455 N N -0.282 118.343 118.700 -0.126 0.000 2.376 455 N HA -0.108 4.632 4.740 -0.000 0.000 0.177 455 N C 1.695 177.107 175.510 -0.163 0.000 1.024 455 N CA 0.825 53.773 53.050 -0.172 0.000 0.893 455 N CB 0.319 38.788 38.487 -0.031 0.000 0.980 455 N HN 0.146 nan 8.380 nan 0.000 0.439 456 S N -0.692 114.957 115.700 -0.085 0.000 2.423 456 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 456 S C 1.504 176.051 174.600 -0.089 0.000 1.014 456 S CA 1.093 59.268 58.200 -0.042 0.000 0.965 456 S CB 0.025 63.205 63.200 -0.033 0.000 0.785 456 S HN 0.570 nan 8.310 nan 0.000 0.495 457 G N -0.335 108.343 108.800 -0.204 0.000 3.228 457 G HA2 0.188 4.148 3.960 -0.000 0.000 0.245 457 G HA3 0.188 4.148 3.960 -0.000 0.000 0.245 457 G C 0.963 175.588 174.900 -0.458 0.000 1.051 457 G CA -0.077 44.882 45.100 -0.235 0.000 0.809 457 G HN 0.323 nan 8.290 nan 0.000 0.531 458 V N 0.212 119.708 119.914 -0.698 0.000 2.548 458 V HA -0.059 4.061 4.120 -0.000 0.000 0.249 458 V C 2.219 177.876 176.094 -0.728 0.000 1.055 458 V CA 1.435 63.099 62.300 -1.061 0.000 1.065 458 V CB -0.468 30.781 31.823 -0.957 0.000 0.681 458 V HN 0.535 nan 8.190 nan 0.000 0.462 459 Y N 0.906 121.106 120.300 -0.166 0.000 2.352 459 Y HA -0.132 4.418 4.550 -0.000 0.000 0.292 459 Y C 2.569 178.479 175.900 0.016 0.000 1.136 459 Y CA 1.380 59.463 58.100 -0.028 0.000 1.227 459 Y CB -0.786 37.677 38.460 0.005 0.000 0.991 459 Y HN 0.414 nan 8.280 nan 0.000 0.545 460 T N -1.860 112.776 114.554 0.137 0.000 3.113 460 T HA 0.012 4.362 4.350 -0.000 0.000 0.256 460 T C 0.268 175.096 174.700 0.215 0.000 1.131 460 T CA -0.135 62.087 62.100 0.203 0.000 1.074 460 T CB -0.536 68.514 68.868 0.303 0.000 0.944 460 T HN -0.140 nan 8.240 nan 0.000 0.516 461 F N 1.785 121.752 119.950 0.029 0.000 2.545 461 F HA 0.352 4.879 4.527 -0.000 0.000 0.348 461 F C 0.989 176.789 175.800 0.001 0.000 1.163 461 F CA -2.262 55.709 58.000 -0.047 0.000 1.331 461 F CB -0.164 38.816 39.000 -0.033 0.000 1.138 461 F HN 0.030 nan 8.300 nan 0.000 0.602 462 L N 1.349 122.676 121.223 0.174 0.000 2.453 462 L HA 0.168 4.508 4.340 -0.000 0.000 0.261 462 L C 1.120 178.051 176.870 0.102 0.000 1.179 462 L CA -0.079 54.822 54.840 0.103 0.000 0.813 462 L CB 0.589 42.675 42.059 0.044 0.000 1.110 462 L HN 0.569 nan 8.230 nan 0.000 0.466 463 S N -1.252 114.497 115.700 0.081 0.000 2.539 463 S HA -0.009 4.461 4.470 -0.000 0.000 0.221 463 S C 1.331 175.957 174.600 0.044 0.000 0.987 463 S CA 0.198 58.441 58.200 0.071 0.000 0.929 463 S CB 0.228 63.472 63.200 0.073 0.000 0.832 463 S HN 0.795 nan 8.310 nan 0.000 0.492 464 S N 0.357 116.076 115.700 0.032 0.000 2.593 464 S HA 0.161 4.631 4.470 -0.000 0.000 0.217 464 S C 0.556 175.160 174.600 0.006 0.000 0.966 464 S CA -0.184 58.027 58.200 0.018 0.000 0.914 464 S CB 0.107 63.315 63.200 0.013 0.000 0.776 464 S HN 0.177 nan 8.310 nan 0.000 0.523 465 T N 1.731 116.288 114.554 0.004 0.000 2.886 465 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 465 T C 0.598 175.292 174.700 -0.009 0.000 1.012 465 T CA -0.711 61.382 62.100 -0.011 0.000 0.982 465 T CB 1.096 69.946 68.868 -0.029 0.000 1.018 465 T HN -0.015 nan 8.240 nan 0.000 0.451 466 L N 2.419 123.634 121.223 -0.014 0.000 2.283 466 L HA 0.042 4.382 4.340 -0.000 0.000 0.217 466 L C 0.794 177.657 176.870 -0.012 0.000 1.104 466 L CA 1.625 56.458 54.840 -0.012 0.000 0.772 466 L CB -0.633 41.416 42.059 -0.017 0.000 0.899 466 L HN 0.401 nan 8.230 nan 0.000 0.439 467 K N -1.808 118.580 120.400 -0.020 0.000 2.536 467 K HA 0.179 4.499 4.320 -0.000 0.000 0.335 467 K C 0.196 176.773 176.600 -0.038 0.000 1.390 467 K CA 0.571 56.848 56.287 -0.018 0.000 1.083 467 K CB 0.524 33.013 32.500 -0.019 0.000 1.416 467 K HN 0.039 nan 8.250 nan 0.000 0.509 468 S N 0.008 115.690 115.700 -0.030 0.000 2.603 468 S HA 0.155 4.625 4.470 -0.000 0.000 0.232 468 S C 1.447 176.068 174.600 0.035 0.000 1.016 468 S CA -0.373 57.799 58.200 -0.047 0.000 0.976 468 S CB 0.089 63.241 63.200 -0.079 0.000 0.921 468 S HN 0.368 nan 8.310 nan 0.000 0.516 469 L N 1.344 122.594 121.223 0.045 0.000 2.217 469 L HA 0.089 4.429 4.340 -0.000 0.000 0.211 469 L C 2.711 179.629 176.870 0.079 0.000 1.107 469 L CA 1.159 56.044 54.840 0.076 0.000 0.783 469 L CB -0.414 41.679 42.059 0.057 0.000 0.919 469 L HN 0.355 nan 8.230 nan 0.000 0.442 470 E N -0.110 120.118 120.200 0.047 0.000 2.072 470 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 470 E C 2.101 178.746 176.600 0.075 0.000 0.985 470 E CA 0.882 57.309 56.400 0.045 0.000 0.801 470 E CB 0.176 29.877 29.700 0.002 0.000 0.750 470 E HN 0.429 nan 8.360 nan 0.000 0.452 471 E N 0.889 121.124 120.200 0.059 0.000 2.031 471 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 471 E C 2.023 178.738 176.600 0.192 0.000 0.994 471 E CA 0.989 57.449 56.400 0.101 0.000 0.800 471 E CB -0.178 29.516 29.700 -0.010 0.000 0.752 471 E HN 0.185 nan 8.360 nan 0.000 0.447 472 K N 0.732 121.266 120.400 0.223 0.000 2.044 472 K HA -0.219 4.101 4.320 -0.000 0.000 0.210 472 K C 2.015 178.704 176.600 0.148 0.000 1.049 472 K CA 1.776 58.167 56.287 0.172 0.000 0.927 472 K CB -0.207 32.422 32.500 0.215 0.000 0.713 472 K HN 0.037 nan 8.250 nan 0.000 0.443 473 D N -0.157 120.350 120.400 0.178 0.000 2.117 473 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 473 D C 1.890 178.289 176.300 0.163 0.000 0.987 473 D CA 1.143 55.252 54.000 0.180 0.000 0.829 473 D CB 0.018 40.898 40.800 0.133 0.000 0.961 473 D HN 0.284 nan 8.370 nan 0.000 0.460 474 H N -0.067 119.030 119.070 0.045 0.000 2.321 474 H HA -0.081 4.475 4.556 -0.000 0.000 0.300 474 H C 2.306 177.633 175.328 -0.001 0.000 1.087 474 H CA 1.255 57.314 56.048 0.019 0.000 1.319 474 H CB -0.081 29.682 29.762 0.002 0.000 1.379 474 H HN 0.209 nan 8.280 nan 0.000 0.501 475 I N 0.478 120.986 120.570 -0.102 0.000 2.208 475 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 475 I C 2.450 178.414 176.117 -0.255 0.000 1.097 475 I CA 1.161 62.315 61.300 -0.244 0.000 1.363 475 I CB -0.405 37.449 38.000 -0.242 0.000 1.051 475 I HN 0.380 nan 8.210 nan 0.000 0.413 476 H N 0.688 119.713 119.070 -0.075 0.000 2.457 476 H HA -0.035 4.521 4.556 -0.000 0.000 0.294 476 H C 2.370 177.663 175.328 -0.059 0.000 1.064 476 H CA 1.050 57.063 56.048 -0.058 0.000 1.330 476 H CB -0.062 29.687 29.762 -0.021 0.000 1.395 476 H HN 0.334 nan 8.280 nan 0.000 0.541 477 R N -0.211 120.307 120.500 0.030 0.000 2.090 477 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 477 R C 2.460 178.713 176.300 -0.078 0.000 1.110 477 R CA 0.797 56.890 56.100 -0.012 0.000 0.973 477 R CB -0.042 30.261 30.300 0.005 0.000 0.869 477 R HN 0.031 nan 8.270 nan 0.000 0.440 478 V N 1.468 121.270 119.914 -0.188 0.000 2.307 478 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 478 V C 2.299 178.337 176.094 -0.094 0.000 1.045 478 V CA 1.605 63.802 62.300 -0.173 0.000 1.024 478 V CB -0.452 31.216 31.823 -0.259 0.000 0.651 478 V HN 0.280 nan 8.190 nan 0.000 0.449 479 L N -0.010 121.165 121.223 -0.081 0.000 2.051 479 L HA -0.283 4.057 4.340 -0.000 0.000 0.214 479 L C 2.367 179.236 176.870 -0.002 0.000 1.076 479 L CA 1.850 56.671 54.840 -0.031 0.000 0.758 479 L CB -0.688 41.374 42.059 0.005 0.000 0.890 479 L HN 0.378 nan 8.230 nan 0.000 0.433 480 D N -0.479 119.926 120.400 0.009 0.000 2.144 480 D HA -0.188 4.452 4.640 -0.000 0.000 0.199 480 D C 2.157 178.459 176.300 0.002 0.000 0.984 480 D CA 1.047 55.055 54.000 0.014 0.000 0.834 480 D CB 0.022 40.834 40.800 0.020 0.000 0.955 480 D HN 0.095 nan 8.370 nan 0.000 0.465 481 K N 0.229 120.621 120.400 -0.014 0.000 2.148 481 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 481 K C 1.953 178.542 176.600 -0.018 0.000 1.050 481 K CA 0.509 56.786 56.287 -0.017 0.000 0.942 481 K CB -0.034 32.448 32.500 -0.029 0.000 0.724 481 K HN 0.128 nan 8.250 nan 0.000 0.446 482 I N -0.149 120.407 120.570 -0.023 0.000 2.439 482 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 482 I C 1.755 177.869 176.117 -0.006 0.000 1.139 482 I CA 1.022 62.307 61.300 -0.025 0.000 1.438 482 I CB -0.393 37.584 38.000 -0.037 0.000 1.085 482 I HN 0.143 nan 8.210 nan 0.000 0.427 483 T N 0.391 114.948 114.554 0.006 0.000 2.684 483 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 483 T C 1.516 176.236 174.700 0.032 0.000 1.036 483 T CA 1.688 63.800 62.100 0.021 0.000 1.148 483 T CB -0.336 68.546 68.868 0.024 0.000 0.863 483 T HN 0.291 nan 8.240 nan 0.000 0.436 484 D N 0.890 121.308 120.400 0.030 0.000 2.133 484 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 484 D C 2.331 178.670 176.300 0.064 0.000 0.997 484 D CA 1.358 55.385 54.000 0.046 0.000 0.840 484 D CB -0.658 40.161 40.800 0.031 0.000 0.947 484 D HN 0.348 nan 8.370 nan 0.000 0.452 485 T N 0.819 115.391 114.554 0.030 0.000 2.777 485 T HA -0.051 4.299 4.350 -0.000 0.000 0.266 485 T C 2.220 176.956 174.700 0.060 0.000 1.040 485 T CA 0.441 62.557 62.100 0.026 0.000 1.141 485 T CB -0.237 68.618 68.868 -0.021 0.000 0.868 485 T HN 0.121 nan 8.240 nan 0.000 0.444 486 L N 0.358 121.603 121.223 0.037 0.000 2.093 486 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 486 L C 2.433 179.335 176.870 0.053 0.000 1.085 486 L CA 0.813 55.672 54.840 0.032 0.000 0.755 486 L CB -0.372 41.697 42.059 0.017 0.000 0.904 486 L HN 0.253 nan 8.230 nan 0.000 0.435 487 I N -1.004 119.607 120.570 0.068 0.000 2.286 487 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 487 I C 2.531 178.686 176.117 0.064 0.000 1.104 487 I CA 1.336 62.676 61.300 0.066 0.000 1.397 487 I CB -1.161 36.887 38.000 0.079 0.000 1.072 487 I HN 0.411 nan 8.210 nan 0.000 0.417 488 H N 1.644 120.719 119.070 0.009 0.000 2.289 488 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 488 H C 2.395 177.723 175.328 0.000 0.000 1.091 488 H CA 1.910 57.960 56.048 0.004 0.000 1.274 488 H CB -0.176 29.587 29.762 0.002 0.000 1.364 488 H HN 0.220 nan 8.280 nan 0.000 0.490 489 L N -0.057 121.264 121.223 0.163 0.000 2.043 489 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 489 L C 3.067 179.949 176.870 0.019 0.000 1.075 489 L CA 1.599 56.496 54.840 0.095 0.000 0.752 489 L CB -0.384 41.712 42.059 0.062 0.000 0.891 489 L HN 0.307 nan 8.230 nan 0.000 0.432 490 M N -1.106 118.498 119.600 0.007 0.000 2.200 490 M HA -0.133 4.347 4.480 -0.000 0.000 0.265 490 M C 2.518 178.790 176.300 -0.046 0.000 1.066 490 M CA 1.618 56.910 55.300 -0.014 0.000 1.127 490 M CB -0.455 32.142 32.600 -0.005 0.000 1.379 490 M HN 0.307 nan 8.290 nan 0.000 0.420 491 A N 0.486 123.259 122.820 -0.079 0.000 1.902 491 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 491 A C 2.115 179.626 177.584 -0.121 0.000 1.181 491 A CA 1.706 53.674 52.037 -0.114 0.000 0.623 491 A CB -0.589 18.313 19.000 -0.163 0.000 0.818 491 A HN 0.396 nan 8.150 nan 0.000 0.443 492 K N -0.656 119.656 120.400 -0.147 0.000 2.360 492 K HA -0.015 4.305 4.320 -0.000 0.000 0.201 492 K C 1.585 178.159 176.600 -0.043 0.000 1.046 492 K CA 0.820 57.048 56.287 -0.098 0.000 0.945 492 K CB -0.179 32.285 32.500 -0.060 0.000 0.750 492 K HN 0.463 nan 8.250 nan 0.000 0.464 493 A N -0.108 122.691 122.820 -0.035 0.000 2.308 493 A HA 0.244 4.564 4.320 -0.000 0.000 0.217 493 A C 0.962 178.532 177.584 -0.024 0.000 1.216 493 A CA 0.549 52.575 52.037 -0.019 0.000 0.864 493 A CB 0.101 19.096 19.000 -0.008 0.000 0.902 493 A HN 0.322 nan 8.150 nan 0.000 0.499 494 G N -0.351 108.427 108.800 -0.037 0.000 2.212 494 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.255 494 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.255 494 G C -0.098 174.779 174.900 -0.037 0.000 1.062 494 G CA 0.186 45.264 45.100 -0.037 0.000 0.815 494 G HN 0.404 nan 8.290 nan 0.000 0.497 495 L N 1.131 122.327 121.223 -0.044 0.000 2.375 495 L HA 0.503 4.843 4.340 -0.000 0.000 0.271 495 L C 1.676 178.507 176.870 -0.066 0.000 1.107 495 L CA -0.169 54.642 54.840 -0.048 0.000 0.806 495 L CB 1.060 43.092 42.059 -0.045 0.000 1.146 495 L HN 0.476 nan 8.230 nan 0.000 0.447 496 T N -0.843 113.670 114.554 -0.069 0.000 2.802 496 T HA 0.145 4.495 4.350 -0.000 0.000 0.305 496 T C 1.380 175.993 174.700 -0.146 0.000 1.053 496 T CA -0.549 61.499 62.100 -0.086 0.000 1.058 496 T CB 0.825 69.651 68.868 -0.070 0.000 0.988 496 T HN 0.480 nan 8.240 nan 0.000 0.539 497 L N 0.488 121.607 121.223 -0.174 0.000 2.042 497 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 497 L C 3.261 179.773 176.870 -0.596 0.000 1.076 497 L CA 1.752 56.392 54.840 -0.332 0.000 0.749 497 L CB -0.574 41.353 42.059 -0.221 0.000 0.893 497 L HN 0.864 nan 8.230 nan 0.000 0.432 498 Q N -0.300 119.310 119.800 -0.318 0.000 2.084 498 Q HA -0.277 4.063 4.340 -0.000 0.000 0.202 498 Q C 2.213 178.118 176.000 -0.159 0.000 0.978 498 Q CA 1.707 57.386 55.803 -0.207 0.000 0.844 498 Q CB 0.047 28.742 28.738 -0.072 0.000 0.898 498 Q HN 0.536 nan 8.270 nan 0.000 0.426 499 Q N -0.380 119.340 119.800 -0.133 0.000 2.172 499 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 499 Q C 2.054 178.011 176.000 -0.072 0.000 0.964 499 Q CA 1.237 56.996 55.803 -0.073 0.000 0.855 499 Q CB 0.158 28.862 28.738 -0.055 0.000 0.918 499 Q HN 0.423 nan 8.270 nan 0.000 0.444 500 Q N -0.656 119.062 119.800 -0.138 0.000 1.967 500 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 500 Q C 1.985 177.993 176.000 0.012 0.000 0.985 500 Q CA 1.493 57.246 55.803 -0.084 0.000 0.839 500 Q CB -0.070 28.593 28.738 -0.126 0.000 0.906 500 Q HN 0.509 nan 8.270 nan 0.000 0.423 501 H N 0.553 119.627 119.070 0.007 0.000 2.353 501 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 501 H C 2.028 177.363 175.328 0.012 0.000 1.103 501 H CA 1.506 57.559 56.048 0.010 0.000 1.293 501 H CB -0.322 29.444 29.762 0.007 0.000 1.372 501 H HN 0.389 nan 8.280 nan 0.000 0.501 502 Q N 0.061 119.936 119.800 0.125 0.000 2.119 502 Q HA -0.118 4.221 4.340 -0.000 0.000 0.201 502 Q C 2.496 178.532 176.000 0.061 0.000 0.972 502 Q CA 1.076 56.925 55.803 0.077 0.000 0.847 502 Q CB 0.023 28.787 28.738 0.042 0.000 0.903 502 Q HN 0.392 nan 8.270 nan 0.000 0.433 503 R N 0.547 121.078 120.500 0.052 0.000 2.093 503 R HA -0.110 4.230 4.340 -0.000 0.000 0.224 503 R C 2.209 178.546 176.300 0.062 0.000 1.101 503 R CA 0.496 56.626 56.100 0.051 0.000 0.979 503 R CB -0.160 30.162 30.300 0.037 0.000 0.877 503 R HN 0.175 nan 8.270 nan 0.000 0.441 504 L N 1.007 122.271 121.223 0.069 0.000 2.043 504 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 504 L C 2.234 179.143 176.870 0.065 0.000 1.075 504 L CA 2.302 57.183 54.840 0.068 0.000 0.752 504 L CB -0.714 41.395 42.059 0.083 0.000 0.891 504 L HN 0.286 nan 8.230 nan 0.000 0.432 505 A N -1.481 121.378 122.820 0.065 0.000 1.929 505 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 505 A C 2.185 179.802 177.584 0.056 0.000 1.176 505 A CA 1.471 53.540 52.037 0.053 0.000 0.628 505 A CB -0.505 18.523 19.000 0.047 0.000 0.816 505 A HN 0.627 nan 8.150 nan 0.000 0.444 506 Q N -0.313 119.524 119.800 0.060 0.000 2.096 506 Q HA -0.112 4.228 4.340 -0.000 0.000 0.204 506 Q C 2.046 178.103 176.000 0.094 0.000 0.982 506 Q CA 1.616 57.458 55.803 0.065 0.000 0.850 506 Q CB -0.328 28.449 28.738 0.065 0.000 0.901 506 Q HN 0.680 nan 8.270 nan 0.000 0.422 507 L N -0.047 121.243 121.223 0.111 0.000 2.056 507 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 507 L C 2.227 179.178 176.870 0.136 0.000 1.078 507 L CA 0.912 55.846 54.840 0.156 0.000 0.749 507 L CB -0.358 41.768 42.059 0.112 0.000 0.901 507 L HN 0.270 nan 8.230 nan 0.000 0.433 508 L N -0.639 120.639 121.223 0.092 0.000 2.156 508 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 508 L C 2.438 179.353 176.870 0.075 0.000 1.095 508 L CA 0.844 55.732 54.840 0.079 0.000 0.770 508 L CB -0.354 41.742 42.059 0.061 0.000 0.914 508 L HN 0.270 nan 8.230 nan 0.000 0.439 509 L N -0.386 120.876 121.223 0.064 0.000 2.201 509 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 509 L C 2.414 179.319 176.870 0.059 0.000 1.105 509 L CA 1.034 55.903 54.840 0.049 0.000 0.775 509 L CB -0.274 41.803 42.059 0.031 0.000 0.913 509 L HN 0.238 nan 8.230 nan 0.000 0.440 510 I N -0.737 119.878 120.570 0.075 0.000 2.361 510 I HA -0.291 3.879 4.170 -0.000 0.000 0.251 510 I C 2.162 178.345 176.117 0.109 0.000 1.133 510 I CA 0.793 62.133 61.300 0.067 0.000 1.413 510 I CB -0.060 37.981 38.000 0.068 0.000 1.073 510 I HN 0.204 nan 8.210 nan 0.000 0.424 511 L N -0.068 121.224 121.223 0.115 0.000 2.261 511 L HA -0.195 4.145 4.340 -0.000 0.000 0.216 511 L C 2.588 179.505 176.870 0.078 0.000 1.114 511 L CA 1.460 56.360 54.840 0.101 0.000 0.777 511 L CB -1.054 41.057 42.059 0.088 0.000 0.910 511 L HN 0.112 nan 8.230 nan 0.000 0.440 512 S N -1.957 113.790 115.700 0.079 0.000 2.383 512 S HA -0.192 4.278 4.470 -0.000 0.000 0.227 512 S C 2.085 176.734 174.600 0.082 0.000 1.026 512 S CA 0.763 59.001 58.200 0.063 0.000 0.981 512 S CB -0.244 62.985 63.200 0.048 0.000 0.818 512 S HN 0.581 nan 8.310 nan 0.000 0.472 513 H N 0.272 119.350 119.070 0.013 0.000 2.395 513 H HA 0.096 4.652 4.556 -0.000 0.000 0.299 513 H C 2.047 177.403 175.328 0.047 0.000 1.070 513 H CA 1.324 57.389 56.048 0.028 0.000 1.356 513 H CB -0.123 29.628 29.762 -0.018 0.000 1.401 513 H HN 0.384 nan 8.280 nan 0.000 0.524 514 I N 0.527 121.104 120.570 0.013 0.000 2.286 514 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 514 I C 2.820 178.894 176.117 -0.072 0.000 1.115 514 I CA 0.888 62.166 61.300 -0.035 0.000 1.392 514 I CB -0.152 37.871 38.000 0.039 0.000 1.065 514 I HN 0.095 nan 8.210 nan 0.000 0.418 515 R N 0.461 120.943 120.500 -0.030 0.000 2.083 515 R HA -0.266 4.074 4.340 -0.000 0.000 0.237 515 R C 2.370 178.645 176.300 -0.041 0.000 1.137 515 R CA 1.911 57.991 56.100 -0.034 0.000 0.951 515 R CB -0.781 29.522 30.300 0.005 0.000 0.851 515 R HN 0.394 nan 8.270 nan 0.000 0.434 516 H N -0.296 118.683 119.070 -0.152 0.000 2.319 516 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 516 H C 1.834 177.047 175.328 -0.191 0.000 1.092 516 H CA 2.583 58.531 56.048 -0.166 0.000 1.302 516 H CB -0.148 29.493 29.762 -0.202 0.000 1.373 516 H HN 0.194 nan 8.280 nan 0.000 0.497 517 M N -1.033 118.380 119.600 -0.311 0.000 2.117 517 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 517 M C 2.644 178.801 176.300 -0.239 0.000 1.065 517 M CA 1.728 56.839 55.300 -0.315 0.000 1.114 517 M CB -0.325 32.127 32.600 -0.248 0.000 1.361 517 M HN 0.329 nan 8.290 nan 0.000 0.408 518 S N 0.773 116.348 115.700 -0.208 0.000 2.368 518 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 518 S C 1.649 176.125 174.600 -0.206 0.000 1.030 518 S CA 1.534 59.597 58.200 -0.227 0.000 0.999 518 S CB -0.301 62.752 63.200 -0.244 0.000 0.844 518 S HN 0.431 nan 8.310 nan 0.000 0.459 519 N N 1.226 119.822 118.700 -0.174 0.000 2.166 519 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 519 N C 1.680 177.123 175.510 -0.112 0.000 1.019 519 N CA 1.098 54.072 53.050 -0.126 0.000 0.856 519 N CB -0.435 38.003 38.487 -0.083 0.000 0.993 519 N HN 0.326 nan 8.380 nan 0.000 0.426 520 K N 0.486 120.780 120.400 -0.177 0.000 2.025 520 K HA 0.050 4.370 4.320 -0.000 0.000 0.207 520 K C 1.977 178.586 176.600 0.014 0.000 1.049 520 K CA 1.094 57.322 56.287 -0.098 0.000 0.933 520 K CB -0.924 31.433 32.500 -0.238 0.000 0.714 520 K HN 0.223 nan 8.250 nan 0.000 0.438 521 G N 0.170 108.919 108.800 -0.085 0.000 2.418 521 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 521 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 521 G C 1.517 176.426 174.900 0.016 0.000 1.158 521 G CA 1.087 46.154 45.100 -0.055 0.000 0.771 521 G HN 0.192 nan 8.290 nan 0.000 0.545 522 M N 0.614 120.192 119.600 -0.037 0.000 2.132 522 M HA 0.072 4.552 4.480 -0.000 0.000 0.263 522 M C 2.349 178.718 176.300 0.116 0.000 1.065 522 M CA 1.306 56.608 55.300 0.004 0.000 1.122 522 M CB -0.424 32.133 32.600 -0.072 0.000 1.365 522 M HN 0.363 nan 8.290 nan 0.000 0.411 523 E N -1.354 118.907 120.200 0.102 0.000 2.051 523 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 523 E C 2.081 178.768 176.600 0.144 0.000 0.991 523 E CA 1.351 57.823 56.400 0.120 0.000 0.799 523 E CB -0.333 29.403 29.700 0.059 0.000 0.748 523 E HN 0.644 nan 8.360 nan 0.000 0.449 524 H N -0.148 118.955 119.070 0.055 0.000 2.389 524 H HA -0.105 4.451 4.556 -0.000 0.000 0.299 524 H C 2.197 177.567 175.328 0.070 0.000 1.081 524 H CA 0.714 56.790 56.048 0.047 0.000 1.345 524 H CB 0.137 29.907 29.762 0.012 0.000 1.393 524 H HN 0.087 nan 8.280 nan 0.000 0.520 525 L N 0.358 121.713 121.223 0.220 0.000 1.970 525 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 525 L C 2.455 179.441 176.870 0.192 0.000 1.071 525 L CA 1.620 56.581 54.840 0.201 0.000 0.751 525 L CB -1.362 40.840 42.059 0.239 0.000 0.889 525 L HN 0.268 nan 8.230 nan 0.000 0.432 526 Y N -0.591 119.782 120.300 0.121 0.000 2.256 526 Y HA -0.283 4.267 4.550 -0.000 0.000 0.288 526 Y C 2.774 178.709 175.900 0.058 0.000 1.155 526 Y CA 1.922 60.083 58.100 0.102 0.000 1.203 526 Y CB -0.052 38.460 38.460 0.087 0.000 0.980 526 Y HN 0.310 nan 8.280 nan 0.000 0.530 527 S N -0.815 114.892 115.700 0.012 0.000 2.458 527 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 527 S C 1.888 176.436 174.600 -0.088 0.000 1.019 527 S CA 0.621 58.774 58.200 -0.078 0.000 0.937 527 S CB -0.321 62.872 63.200 -0.011 0.000 0.788 527 S HN 0.585 nan 8.310 nan 0.000 0.511 528 M N 1.351 120.933 119.600 -0.030 0.000 2.254 528 M HA 0.086 4.566 4.480 -0.000 0.000 0.265 528 M C 0.975 177.253 176.300 -0.038 0.000 1.066 528 M CA 0.773 56.065 55.300 -0.014 0.000 1.123 528 M CB -0.120 32.500 32.600 0.033 0.000 1.388 528 M HN 0.383 nan 8.290 nan 0.000 0.425 529 K N -0.210 120.154 120.400 -0.060 0.000 2.102 529 K HA 0.196 4.516 4.320 -0.000 0.000 0.244 529 K C -0.276 176.259 176.600 -0.108 0.000 1.021 529 K CA -0.840 55.411 56.287 -0.060 0.000 0.913 529 K CB 1.053 33.532 32.500 -0.035 0.000 1.062 529 K HN 0.104 nan 8.250 nan 0.000 0.485 530 C N 1.473 120.727 119.300 -0.076 0.000 2.604 530 C HA 0.179 4.639 4.460 -0.000 0.000 0.396 530 C C 1.450 176.381 174.990 -0.099 0.000 1.282 530 C CA -0.347 58.625 59.018 -0.076 0.000 2.292 530 C CB 0.008 27.721 27.740 -0.044 0.000 2.633 530 C HN 1.107 nan 8.230 nan 0.000 0.620 531 K N 1.898 122.242 120.400 -0.094 0.000 2.323 531 K HA 0.040 4.360 4.320 -0.000 0.000 0.197 531 K C 1.109 177.693 176.600 -0.027 0.000 1.043 531 K CA 0.674 56.908 56.287 -0.089 0.000 0.997 531 K CB -0.122 32.329 32.500 -0.082 0.000 0.807 531 K HN 0.889 nan 8.250 nan 0.000 0.497 532 N N 0.943 119.630 118.700 -0.022 0.000 2.466 532 N HA 0.049 4.789 4.740 -0.000 0.000 0.251 532 N C -0.876 174.626 175.510 -0.013 0.000 1.164 532 N CA -0.248 52.798 53.050 -0.008 0.000 0.888 532 N CB 0.643 39.126 38.487 -0.005 0.000 1.177 532 N HN -0.188 nan 8.380 nan 0.000 0.498 533 V N 0.904 120.806 119.914 -0.020 0.000 2.487 533 V HA 0.274 4.394 4.120 -0.000 0.000 0.298 533 V C 0.127 176.203 176.094 -0.031 0.000 1.028 533 V CA -0.971 61.313 62.300 -0.027 0.000 0.860 533 V CB 1.962 33.766 31.823 -0.032 0.000 0.991 533 V HN -0.029 nan 8.190 nan 0.000 0.427 534 V N 6.867 126.754 119.914 -0.046 0.000 2.406 534 V HA 0.366 4.486 4.120 -0.000 0.000 0.272 534 V C -1.607 174.399 176.094 -0.148 0.000 1.043 534 V CA -1.280 60.972 62.300 -0.080 0.000 0.915 534 V CB 1.189 32.974 31.823 -0.064 0.000 0.988 534 V HN 0.792 nan 8.190 nan 0.000 0.466 535 P HA 0.163 nan 4.420 nan 0.000 0.274 535 P C 0.940 177.986 177.300 -0.423 0.000 1.246 535 P CA -0.508 62.368 63.100 -0.374 0.000 0.795 535 P CB 1.383 32.686 31.700 -0.662 0.000 1.006 536 L N 1.624 122.680 121.223 -0.277 0.000 2.083 536 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 536 L C 2.477 179.209 176.870 -0.229 0.000 1.083 536 L CA 2.131 56.861 54.840 -0.184 0.000 0.752 536 L CB -1.039 40.969 42.059 -0.086 0.000 0.899 536 L HN 0.436 nan 8.230 nan 0.000 0.433 537 Y N -1.096 119.079 120.300 -0.209 0.000 2.145 537 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 537 Y C 2.253 178.032 175.900 -0.202 0.000 1.145 537 Y CA 0.993 58.864 58.100 -0.382 0.000 1.148 537 Y CB -1.326 36.630 38.460 -0.839 0.000 0.981 537 Y HN 0.097 nan 8.280 nan 0.000 0.507 538 D N 1.119 121.323 120.400 -0.326 0.000 2.106 538 D HA -0.191 4.449 4.640 -0.000 0.000 0.191 538 D C 2.269 178.522 176.300 -0.079 0.000 0.997 538 D CA 1.774 55.706 54.000 -0.114 0.000 0.834 538 D CB -0.592 40.115 40.800 -0.155 0.000 0.956 538 D HN 0.391 nan 8.370 nan 0.000 0.448 539 L N 0.280 121.429 121.223 -0.123 0.000 2.043 539 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 539 L C 2.680 179.523 176.870 -0.046 0.000 1.075 539 L CA 0.796 55.593 54.840 -0.072 0.000 0.752 539 L CB -0.327 41.682 42.059 -0.083 0.000 0.891 539 L HN 0.078 nan 8.230 nan 0.000 0.432 540 L N -1.262 119.926 121.223 -0.059 0.000 2.093 540 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 540 L C 2.415 179.281 176.870 -0.007 0.000 1.085 540 L CA 0.589 55.407 54.840 -0.037 0.000 0.755 540 L CB -0.125 41.900 42.059 -0.056 0.000 0.904 540 L HN 0.233 nan 8.230 nan 0.000 0.435 541 L N 0.107 121.331 121.223 0.001 0.000 1.961 541 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 541 L C 1.179 178.079 176.870 0.050 0.000 1.072 541 L CA 1.269 56.134 54.840 0.041 0.000 0.749 541 L CB -1.115 40.985 42.059 0.069 0.000 0.889 541 L HN 0.288 nan 8.230 nan 0.000 0.432 542 E N 1.197 121.425 120.200 0.047 0.000 2.625 542 E HA -0.106 4.244 4.350 -0.000 0.000 0.236 542 E C -0.043 176.576 176.600 0.032 0.000 1.197 542 E CA 0.355 56.782 56.400 0.045 0.000 0.961 542 E CB -0.645 29.074 29.700 0.032 0.000 1.090 542 E HN 0.284 nan 8.360 nan 0.000 0.463 543 M N 1.837 121.460 119.600 0.040 0.000 2.624 543 M HA 0.237 4.717 4.480 -0.000 0.000 0.286 543 M C -1.552 174.769 176.300 0.035 0.000 1.095 543 M CA -0.473 54.845 55.300 0.030 0.000 0.865 543 M CB 1.961 34.572 32.600 0.019 0.000 1.762 543 M HN 0.358 nan 8.290 nan 0.000 0.527 544 L N 0.000 121.239 121.223 0.027 0.000 2.949 544 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 544 L CA 0.000 54.855 54.840 0.025 0.000 0.813 544 L CB 0.000 42.072 42.059 0.021 0.000 0.961 544 L HN 0.000 nan 8.230 nan 0.000 0.502