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 1err_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEYXXXX XXXXASMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLEXAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KCVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYXXXXXX XXXLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSMKXXXXXX LYDLLLEMLD AHRLHA 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 0.000 176.888 176.870 0.031 0.000 1.165 306 L CA 0.000 54.853 54.840 0.022 0.000 0.813 306 L CB 0.000 42.066 42.059 0.012 0.000 0.961 307 A N 0.806 123.659 122.820 0.054 0.000 1.917 307 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 307 A C 1.973 179.569 177.584 0.020 0.000 1.182 307 A CA 2.382 54.443 52.037 0.040 0.000 0.633 307 A CB -0.919 18.123 19.000 0.070 0.000 0.819 307 A HN 0.476 nan 8.150 nan 0.000 0.448 308 L N 0.475 121.726 121.223 0.047 0.000 2.551 308 L HA -0.073 4.267 4.340 -0.000 0.000 0.228 308 L C 2.000 178.877 176.870 0.011 0.000 1.153 308 L CA 1.030 55.885 54.840 0.024 0.000 0.851 308 L CB -0.146 41.946 42.059 0.056 0.000 0.959 308 L HN 0.512 nan 8.230 nan 0.000 0.451 309 S N -1.410 114.296 115.700 0.010 0.000 2.540 309 S HA 0.249 4.718 4.470 -0.000 0.000 0.218 309 S C 0.692 175.285 174.600 -0.012 0.000 0.977 309 S CA -0.424 57.776 58.200 -0.000 0.000 0.918 309 S CB -0.118 63.084 63.200 0.003 0.000 0.806 309 S HN 0.150 nan 8.310 nan 0.000 0.496 310 L N 3.119 124.333 121.223 -0.016 0.000 2.467 310 L HA 0.250 4.590 4.340 -0.000 0.000 0.270 310 L C 1.252 178.096 176.870 -0.043 0.000 1.205 310 L CA -0.368 54.457 54.840 -0.026 0.000 0.828 310 L CB 0.295 42.338 42.059 -0.027 0.000 1.101 310 L HN 0.266 nan 8.230 nan 0.000 0.479 311 T N -1.137 113.383 114.554 -0.055 0.000 2.810 311 T HA 0.388 4.738 4.350 -0.000 0.000 0.277 311 T C 1.115 175.740 174.700 -0.125 0.000 0.973 311 T CA -0.195 61.849 62.100 -0.093 0.000 0.949 311 T CB 1.322 70.132 68.868 -0.097 0.000 1.075 311 T HN 0.622 nan 8.240 nan 0.000 0.537 312 A N 0.737 123.419 122.820 -0.230 0.000 1.865 312 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 312 A C 2.034 179.528 177.584 -0.151 0.000 1.191 312 A CA 1.749 53.632 52.037 -0.256 0.000 0.623 312 A CB -1.170 17.471 19.000 -0.598 0.000 0.826 312 A HN 0.917 nan 8.150 nan 0.000 0.444 313 D N -0.432 119.868 120.400 -0.167 0.000 2.218 313 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 313 D C 2.080 178.369 176.300 -0.018 0.000 0.976 313 D CA 1.352 55.338 54.000 -0.023 0.000 0.853 313 D CB -0.317 40.497 40.800 0.022 0.000 0.939 313 D HN 0.679 nan 8.370 nan 0.000 0.481 314 Q N -0.243 119.534 119.800 -0.037 0.000 2.137 314 Q HA -0.058 4.281 4.340 -0.000 0.000 0.198 314 Q C 2.102 178.091 176.000 -0.018 0.000 0.960 314 Q CA 0.615 56.405 55.803 -0.021 0.000 0.847 314 Q CB -0.076 28.648 28.738 -0.024 0.000 0.915 314 Q HN 0.145 nan 8.270 nan 0.000 0.448 315 M N 0.593 120.176 119.600 -0.029 0.000 2.065 315 M HA -0.177 4.303 4.480 -0.000 0.000 0.259 315 M C 1.951 178.241 176.300 -0.017 0.000 1.069 315 M CA 1.613 56.896 55.300 -0.028 0.000 1.110 315 M CB -0.350 32.228 32.600 -0.037 0.000 1.328 315 M HN 0.013 nan 8.290 nan 0.000 0.405 316 V N 0.233 120.144 119.914 -0.006 0.000 2.287 316 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 316 V C 2.471 178.570 176.094 0.009 0.000 1.053 316 V CA 2.208 64.511 62.300 0.005 0.000 1.027 316 V CB -1.531 30.309 31.823 0.028 0.000 0.646 316 V HN 0.763 nan 8.190 nan 0.000 0.447 317 S N 0.893 116.601 115.700 0.013 0.000 2.406 317 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 317 S C 2.121 176.731 174.600 0.017 0.000 1.020 317 S CA 1.074 59.285 58.200 0.019 0.000 0.965 317 S CB -0.525 62.687 63.200 0.020 0.000 0.798 317 S HN 0.578 nan 8.310 nan 0.000 0.488 318 A N 2.470 125.293 122.820 0.005 0.000 1.883 318 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 318 A C 2.299 179.889 177.584 0.010 0.000 1.186 318 A CA 1.575 53.613 52.037 0.002 0.000 0.624 318 A CB -0.952 18.039 19.000 -0.014 0.000 0.822 318 A HN 0.523 nan 8.150 nan 0.000 0.444 319 L N -0.881 120.346 121.223 0.006 0.000 2.017 319 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 319 L C 2.620 179.527 176.870 0.062 0.000 1.073 319 L CA 1.211 56.067 54.840 0.027 0.000 0.745 319 L CB -0.542 41.517 42.059 -0.001 0.000 0.894 319 L HN 0.382 nan 8.230 nan 0.000 0.432 320 L N -0.446 120.801 121.223 0.039 0.000 2.131 320 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 320 L C 2.009 178.920 176.870 0.067 0.000 1.092 320 L CA 1.271 56.139 54.840 0.047 0.000 0.759 320 L CB -0.430 41.652 42.059 0.038 0.000 0.903 320 L HN 0.302 nan 8.230 nan 0.000 0.435 321 D N -0.290 120.148 120.400 0.063 0.000 2.149 321 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 321 D C 2.037 178.397 176.300 0.100 0.000 0.972 321 D CA 1.048 55.090 54.000 0.070 0.000 0.835 321 D CB 0.155 40.986 40.800 0.051 0.000 0.966 321 D HN 0.262 nan 8.370 nan 0.000 0.476 322 A N 0.154 123.050 122.820 0.126 0.000 2.235 322 A HA -0.015 4.305 4.320 -0.000 0.000 0.208 322 A C 0.762 178.536 177.584 0.317 0.000 1.172 322 A CA 0.228 52.389 52.037 0.206 0.000 0.786 322 A CB -0.115 18.975 19.000 0.151 0.000 0.804 322 A HN 0.024 nan 8.150 nan 0.000 0.479 323 E N 1.560 121.879 120.200 0.200 0.000 2.529 323 E HA 0.102 4.451 4.350 -0.000 0.000 0.259 323 E C -2.179 174.481 176.600 0.101 0.000 0.966 323 E CA -1.264 55.203 56.400 0.112 0.000 0.937 323 E CB 0.348 30.094 29.700 0.076 0.000 0.923 323 E HN 0.327 nan 8.360 nan 0.000 0.468 324 P HA 0.229 nan 4.420 nan 0.000 0.274 324 P C -2.438 174.857 177.300 -0.008 0.000 1.246 324 P CA -1.270 61.860 63.100 0.050 0.000 0.795 324 P CB -0.414 31.281 31.700 -0.009 0.000 1.006 325 P HA 0.274 nan 4.420 nan 0.000 0.274 325 P C -0.201 177.040 177.300 -0.098 0.000 1.231 325 P CA -0.077 62.980 63.100 -0.071 0.000 0.790 325 P CB 0.508 32.135 31.700 -0.122 0.000 0.951 326 I N 2.599 123.142 120.570 -0.044 0.000 2.363 326 I HA 0.089 4.259 4.170 -0.000 0.000 0.292 326 I C 0.979 177.054 176.117 -0.069 0.000 1.075 326 I CA -0.279 60.978 61.300 -0.071 0.000 1.333 326 I CB -0.082 37.871 38.000 -0.078 0.000 1.415 326 I HN 0.105 nan 8.210 nan 0.000 0.502 327 L N 6.383 127.562 121.223 -0.074 0.000 2.475 327 L HA 0.282 4.622 4.340 -0.000 0.000 0.253 327 L C -0.604 176.269 176.870 0.004 0.000 1.198 327 L CA -0.409 54.442 54.840 0.018 0.000 0.814 327 L CB 0.304 42.367 42.059 0.006 0.000 1.134 327 L HN 0.371 nan 8.230 nan 0.000 0.478 328 Y N -0.692 119.624 120.300 0.028 0.000 2.509 328 Y HA 0.208 4.758 4.550 -0.000 0.000 0.341 328 Y C 0.510 176.458 175.900 0.080 0.000 1.038 328 Y CA -0.399 57.735 58.100 0.056 0.000 1.089 328 Y CB 1.982 40.476 38.460 0.058 0.000 1.241 328 Y HN 0.421 nan 8.280 nan 0.000 0.468 329 S N 1.388 117.250 115.700 0.271 0.000 2.531 329 S HA 0.013 4.483 4.470 -0.000 0.000 0.279 329 S C -0.022 174.752 174.600 0.290 0.000 1.305 329 S CA -0.506 57.829 58.200 0.225 0.000 1.058 329 S CB 0.032 63.340 63.200 0.180 0.000 0.899 329 S HN 0.682 nan 8.310 nan 0.000 0.493 330 E N 4.422 124.748 120.200 0.209 0.000 1.814 330 E HA 0.268 4.618 4.350 -0.000 0.000 0.264 330 E C -0.782 175.957 176.600 0.231 0.000 1.179 330 E CA -0.273 56.232 56.400 0.175 0.000 0.972 330 E CB 0.063 29.832 29.700 0.117 0.000 1.077 330 E HN 0.651 nan 8.360 nan 0.000 0.417 341 S N -0.042 115.648 115.700 -0.018 0.000 2.325 341 S HA -0.078 4.391 4.470 -0.000 0.000 0.214 341 S C 2.011 176.578 174.600 -0.054 0.000 1.031 341 S CA 1.355 59.542 58.200 -0.022 0.000 0.972 341 S CB -0.696 62.493 63.200 -0.018 0.000 0.908 341 S HN 0.676 nan 8.310 nan 0.000 0.453 342 M N 0.242 119.799 119.600 -0.071 0.000 2.159 342 M HA 0.041 4.521 4.480 -0.000 0.000 0.263 342 M C 2.051 178.283 176.300 -0.112 0.000 1.063 342 M CA 1.428 56.658 55.300 -0.117 0.000 1.110 342 M CB -0.242 32.293 32.600 -0.108 0.000 1.374 342 M HN 0.205 nan 8.290 nan 0.000 0.411 343 M N -0.025 119.534 119.600 -0.068 0.000 2.296 343 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 343 M C 2.151 178.423 176.300 -0.047 0.000 1.064 343 M CA 1.400 56.667 55.300 -0.056 0.000 1.109 343 M CB -1.713 30.868 32.600 -0.031 0.000 1.396 343 M HN 0.488 nan 8.290 nan 0.000 0.430 344 G N -0.049 108.727 108.800 -0.039 0.000 2.404 344 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 344 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 344 G C 1.641 176.527 174.900 -0.025 0.000 1.174 344 G CA 0.182 45.270 45.100 -0.021 0.000 0.780 344 G HN 0.359 nan 8.290 nan 0.000 0.537 345 L N 0.018 121.208 121.223 -0.054 0.000 2.012 345 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 345 L C 2.944 179.774 176.870 -0.065 0.000 1.073 345 L CA 1.019 55.818 54.840 -0.069 0.000 0.748 345 L CB -0.463 41.503 42.059 -0.155 0.000 0.891 345 L HN 0.224 nan 8.230 nan 0.000 0.431 346 L N -1.144 120.017 121.223 -0.103 0.000 2.217 346 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 346 L C 2.476 179.346 176.870 -0.000 0.000 1.107 346 L CA 1.034 55.825 54.840 -0.081 0.000 0.783 346 L CB -0.686 41.274 42.059 -0.165 0.000 0.919 346 L HN 0.267 nan 8.230 nan 0.000 0.442 347 T N -0.972 113.581 114.554 -0.003 0.000 2.896 347 T HA -0.135 4.215 4.350 -0.000 0.000 0.263 347 T C 1.790 176.506 174.700 0.027 0.000 1.050 347 T CA 1.168 63.281 62.100 0.020 0.000 1.140 347 T CB -0.251 68.621 68.868 0.007 0.000 0.877 347 T HN 0.362 nan 8.240 nan 0.000 0.457 348 N N 1.183 119.897 118.700 0.023 0.000 2.106 348 N HA -0.090 4.650 4.740 -0.000 0.000 0.188 348 N C 2.069 177.611 175.510 0.053 0.000 1.029 348 N CA 1.025 54.096 53.050 0.036 0.000 0.848 348 N CB -0.245 38.266 38.487 0.040 0.000 1.007 348 N HN 0.228 nan 8.380 nan 0.000 0.423 349 L N 1.665 122.921 121.223 0.055 0.000 1.989 349 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 349 L C 2.563 179.485 176.870 0.088 0.000 1.071 349 L CA 2.132 57.017 54.840 0.074 0.000 0.749 349 L CB -1.037 41.068 42.059 0.075 0.000 0.890 349 L HN 0.241 nan 8.230 nan 0.000 0.431 350 A N -0.743 122.136 122.820 0.099 0.000 1.892 350 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 350 A C 2.025 179.664 177.584 0.091 0.000 1.188 350 A CA 2.130 54.247 52.037 0.133 0.000 0.631 350 A CB -1.023 18.087 19.000 0.184 0.000 0.822 350 A HN 0.571 nan 8.150 nan 0.000 0.447 351 D N -0.665 119.766 120.400 0.050 0.000 2.104 351 D HA -0.132 4.507 4.640 -0.000 0.000 0.194 351 D C 2.221 178.551 176.300 0.049 0.000 0.994 351 D CA 1.323 55.333 54.000 0.016 0.000 0.830 351 D CB -0.336 40.466 40.800 0.003 0.000 0.959 351 D HN 0.482 nan 8.370 nan 0.000 0.452 352 R N 0.533 121.080 120.500 0.078 0.000 2.092 352 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 352 R C 2.233 178.636 176.300 0.172 0.000 1.119 352 R CA 0.808 56.980 56.100 0.120 0.000 0.970 352 R CB -0.093 30.281 30.300 0.124 0.000 0.864 352 R HN 0.328 nan 8.270 nan 0.000 0.440 353 E N 0.766 121.047 120.200 0.134 0.000 2.085 353 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 353 E C 1.927 178.621 176.600 0.156 0.000 0.994 353 E CA 0.975 57.457 56.400 0.136 0.000 0.801 353 E CB -0.162 29.592 29.700 0.091 0.000 0.743 353 E HN 0.095 nan 8.360 nan 0.000 0.453 354 L N 0.900 122.190 121.223 0.111 0.000 1.997 354 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 354 L C 2.336 179.256 176.870 0.084 0.000 1.074 354 L CA 1.596 56.481 54.840 0.075 0.000 0.763 354 L CB -0.552 41.491 42.059 -0.027 0.000 0.890 354 L HN -0.000 nan 8.230 nan 0.000 0.434 355 V N -0.709 119.253 119.914 0.081 0.000 2.278 355 V HA -0.416 3.704 4.120 -0.000 0.000 0.251 355 V C 2.448 178.562 176.094 0.033 0.000 1.062 355 V CA 2.364 64.689 62.300 0.043 0.000 1.038 355 V CB -1.287 30.546 31.823 0.017 0.000 0.646 355 V HN 0.589 nan 8.190 nan 0.000 0.447 356 H N -1.158 117.956 119.070 0.074 0.000 2.462 356 H HA -0.026 4.530 4.556 -0.000 0.000 0.292 356 H C 2.280 177.675 175.328 0.112 0.000 1.049 356 H CA 1.672 57.775 56.048 0.092 0.000 1.334 356 H CB 0.004 29.812 29.762 0.078 0.000 1.404 356 H HN 0.409 nan 8.280 nan 0.000 0.544 357 M N 0.923 120.650 119.600 0.212 0.000 2.080 357 M HA -0.171 4.308 4.480 -0.000 0.000 0.260 357 M C 2.032 178.477 176.300 0.242 0.000 1.068 357 M CA 1.527 56.963 55.300 0.226 0.000 1.109 357 M CB -0.153 32.541 32.600 0.156 0.000 1.342 357 M HN 0.105 nan 8.290 nan 0.000 0.405 358 I N 0.954 121.575 120.570 0.085 0.000 2.151 358 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 358 I C 2.019 178.033 176.117 -0.171 0.000 1.080 358 I CA 1.784 63.049 61.300 -0.057 0.000 1.339 358 I CB -0.716 37.223 38.000 -0.102 0.000 1.039 358 I HN 0.409 nan 8.210 nan 0.000 0.409 359 N N -0.327 118.314 118.700 -0.099 0.000 2.104 359 N HA -0.273 4.467 4.740 -0.000 0.000 0.190 359 N C 1.553 177.089 175.510 0.044 0.000 1.024 359 N CA 1.623 54.641 53.050 -0.053 0.000 0.853 359 N CB -0.314 38.245 38.487 0.121 0.000 1.008 359 N HN 0.545 nan 8.380 nan 0.000 0.424 360 W N 1.209 122.465 121.300 -0.073 0.000 2.409 360 W HA 0.069 4.729 4.660 -0.000 0.000 0.299 360 W C 2.130 178.542 176.519 -0.180 0.000 1.203 360 W CA 1.503 58.800 57.345 -0.080 0.000 1.298 360 W CB -0.641 28.783 29.460 -0.061 0.000 1.127 360 W HN 0.049 nan 8.180 nan 0.000 0.528 361 A N 1.808 124.341 122.820 -0.478 0.000 1.896 361 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 361 A C 1.985 179.041 177.584 -0.881 0.000 1.206 361 A CA 2.470 53.833 52.037 -1.123 0.000 0.647 361 A CB -1.010 17.523 19.000 -0.777 0.000 0.828 361 A HN 0.299 nan 8.150 nan 0.000 0.455 362 K N -0.394 119.787 120.400 -0.366 0.000 2.442 362 K HA -0.096 4.224 4.320 -0.000 0.000 0.199 362 K C 1.425 177.975 176.600 -0.084 0.000 1.044 362 K CA 1.060 57.311 56.287 -0.059 0.000 0.941 362 K CB -0.202 32.309 32.500 0.017 0.000 0.759 362 K HN 0.604 nan 8.250 nan 0.000 0.472 363 R N 0.362 120.722 120.500 -0.233 0.000 2.432 363 R HA 0.151 4.490 4.340 -0.000 0.000 0.260 363 R C -0.005 176.126 176.300 -0.281 0.000 0.935 363 R CA -0.135 55.857 56.100 -0.181 0.000 1.080 363 R CB 0.652 30.892 30.300 -0.099 0.000 1.155 363 R HN -0.163 nan 8.270 nan 0.000 0.531 364 V N 4.066 123.706 119.914 -0.457 0.000 2.427 364 V HA 0.140 4.259 4.120 -0.000 0.000 0.268 364 V C -2.107 173.899 176.094 -0.146 0.000 1.046 364 V CA -1.923 60.139 62.300 -0.397 0.000 0.970 364 V CB 1.051 32.460 31.823 -0.690 0.000 1.001 364 V HN -0.031 nan 8.190 nan 0.000 0.476 365 P HA 0.151 nan 4.420 nan 0.000 0.256 365 P C 0.983 178.277 177.300 -0.010 0.000 1.173 365 P CA 1.557 64.636 63.100 -0.035 0.000 0.768 365 P CB 0.322 31.997 31.700 -0.042 0.000 0.758 366 G N 2.904 111.739 108.800 0.059 0.000 2.313 366 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.215 366 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.215 366 G C 0.908 175.887 174.900 0.130 0.000 1.023 366 G CA 0.040 45.215 45.100 0.125 0.000 0.626 366 G HN 0.449 nan 8.290 nan 0.000 0.503 367 F N 1.476 121.384 119.950 -0.068 0.000 2.126 367 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 367 F C 2.536 178.301 175.800 -0.059 0.000 1.096 367 F CA 2.534 60.478 58.000 -0.093 0.000 1.255 367 F CB -0.187 38.698 39.000 -0.191 0.000 0.997 367 F HN 0.147 nan 8.300 nan 0.000 0.479 368 V N -0.368 119.558 119.914 0.021 0.000 3.541 368 V HA -0.107 4.013 4.120 -0.000 0.000 0.267 368 V C 1.118 177.151 176.094 -0.101 0.000 1.213 368 V CA 1.189 63.454 62.300 -0.059 0.000 1.149 368 V CB -0.536 31.307 31.823 0.034 0.000 0.822 368 V HN 0.176 nan 8.190 nan 0.000 0.462 369 D N -0.032 120.322 120.400 -0.076 0.000 2.371 369 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 369 D C 0.720 176.931 176.300 -0.149 0.000 0.986 369 D CA 0.507 54.440 54.000 -0.112 0.000 0.899 369 D CB 0.093 40.842 40.800 -0.086 0.000 0.902 369 D HN 0.318 nan 8.370 nan 0.000 0.530 370 L N 0.704 121.813 121.223 -0.190 0.000 2.399 370 L HA 0.205 4.545 4.340 -0.000 0.000 0.265 370 L C 1.172 177.908 176.870 -0.223 0.000 1.089 370 L CA -0.498 54.214 54.840 -0.213 0.000 0.802 370 L CB 1.331 43.178 42.059 -0.353 0.000 1.180 370 L HN -0.026 nan 8.230 nan 0.000 0.454 371 T N -1.116 113.330 114.554 -0.180 0.000 2.856 371 T HA 0.044 4.394 4.350 -0.000 0.000 0.306 371 T C 1.051 175.605 174.700 -0.242 0.000 1.062 371 T CA -0.553 61.430 62.100 -0.195 0.000 1.083 371 T CB 0.891 69.660 68.868 -0.165 0.000 0.984 371 T HN 0.454 nan 8.240 nan 0.000 0.542 372 L N 1.464 122.516 121.223 -0.284 0.000 2.012 372 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 372 L C 2.564 179.321 176.870 -0.189 0.000 1.073 372 L CA 1.948 56.637 54.840 -0.250 0.000 0.748 372 L CB -1.447 40.464 42.059 -0.247 0.000 0.891 372 L HN 0.813 nan 8.230 nan 0.000 0.431 373 H N -0.411 118.633 119.070 -0.042 0.000 2.352 373 H HA -0.126 4.429 4.556 -0.000 0.000 0.299 373 H C 1.973 177.289 175.328 -0.019 0.000 1.097 373 H CA 1.597 57.649 56.048 0.006 0.000 1.311 373 H CB -0.525 29.285 29.762 0.080 0.000 1.377 373 H HN 0.395 nan 8.280 nan 0.000 0.504 374 D N 0.813 121.245 120.400 0.054 0.000 2.144 374 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 374 D C 2.245 178.496 176.300 -0.083 0.000 0.984 374 D CA 0.739 54.736 54.000 -0.004 0.000 0.834 374 D CB -0.172 40.594 40.800 -0.058 0.000 0.955 374 D HN 0.486 nan 8.370 nan 0.000 0.465 375 Q N 0.070 119.741 119.800 -0.215 0.000 2.084 375 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 375 Q C 2.330 178.358 176.000 0.046 0.000 0.978 375 Q CA 0.860 56.495 55.803 -0.281 0.000 0.844 375 Q CB 0.105 28.581 28.738 -0.437 0.000 0.898 375 Q HN 0.181 nan 8.270 nan 0.000 0.426 376 V N 0.188 120.081 119.914 -0.035 0.000 2.515 376 V HA -0.257 3.863 4.120 -0.000 0.000 0.250 376 V C 2.447 178.522 176.094 -0.032 0.000 1.058 376 V CA 2.390 64.628 62.300 -0.103 0.000 1.064 376 V CB -1.442 30.161 31.823 -0.366 0.000 0.675 376 V HN 0.613 nan 8.190 nan 0.000 0.461 377 H N -0.549 118.548 119.070 0.045 0.000 2.357 377 H HA 0.030 4.586 4.556 -0.000 0.000 0.301 377 H C 2.231 177.643 175.328 0.140 0.000 1.082 377 H CA 1.930 58.053 56.048 0.125 0.000 1.342 377 H CB -0.456 29.398 29.762 0.153 0.000 1.389 377 H HN 0.395 nan 8.280 nan 0.000 0.511 378 L N -0.281 121.034 121.223 0.153 0.000 2.012 378 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 378 L C 2.818 179.816 176.870 0.213 0.000 1.073 378 L CA 1.522 56.483 54.840 0.202 0.000 0.748 378 L CB -0.446 41.794 42.059 0.302 0.000 0.891 378 L HN 0.398 nan 8.230 nan 0.000 0.431 379 L N -0.811 120.550 121.223 0.230 0.000 2.156 379 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 379 L C 1.664 178.699 176.870 0.275 0.000 1.095 379 L CA 0.349 55.325 54.840 0.225 0.000 0.770 379 L CB -0.317 41.846 42.059 0.173 0.000 0.914 379 L HN 0.275 nan 8.230 nan 0.000 0.439 383 W N 0.624 121.948 121.300 0.040 0.000 2.304 383 W HA -0.247 4.413 4.660 -0.000 0.000 0.315 383 W C 1.169 177.697 176.519 0.015 0.000 1.233 383 W CA 1.835 59.197 57.345 0.029 0.000 1.261 383 W CB -1.093 28.386 29.460 0.031 0.000 1.150 383 W HN 0.348 nan 8.180 nan 0.000 0.494 384 L N 2.145 122.568 121.223 -1.333 0.000 2.093 384 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 384 L C 2.615 179.225 176.870 -0.434 0.000 1.085 384 L CA 2.165 56.368 54.840 -1.061 0.000 0.755 384 L CB -0.966 40.350 42.059 -1.239 0.000 0.904 384 L HN 0.052 nan 8.230 nan 0.000 0.435 385 E N -0.546 119.471 120.200 -0.306 0.000 2.150 385 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 385 E C 2.257 178.799 176.600 -0.096 0.000 0.985 385 E CA 1.421 57.731 56.400 -0.150 0.000 0.814 385 E CB -0.176 29.467 29.700 -0.094 0.000 0.752 385 E HN 0.555 nan 8.360 nan 0.000 0.466 386 I N 1.024 121.537 120.570 -0.095 0.000 2.286 386 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 386 I C 2.396 178.466 176.117 -0.079 0.000 1.104 386 I CA 0.818 62.063 61.300 -0.092 0.000 1.397 386 I CB -0.143 37.808 38.000 -0.080 0.000 1.072 386 I HN 0.108 nan 8.210 nan 0.000 0.417 387 L N -0.080 121.116 121.223 -0.045 0.000 2.046 387 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 387 L C 2.649 179.497 176.870 -0.037 0.000 1.077 387 L CA 1.648 56.483 54.840 -0.009 0.000 0.747 387 L CB -0.364 41.726 42.059 0.051 0.000 0.896 387 L HN 0.296 nan 8.230 nan 0.000 0.432 388 M N -0.947 118.612 119.600 -0.068 0.000 2.099 388 M HA -0.238 4.242 4.480 -0.000 0.000 0.262 388 M C 2.340 178.636 176.300 -0.007 0.000 1.067 388 M CA 1.661 56.918 55.300 -0.072 0.000 1.124 388 M CB -0.324 32.221 32.600 -0.092 0.000 1.353 388 M HN 0.182 nan 8.290 nan 0.000 0.410 389 I N 0.537 121.138 120.570 0.052 0.000 2.335 389 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 389 I C 2.212 178.506 176.117 0.295 0.000 1.129 389 I CA 1.583 63.012 61.300 0.215 0.000 1.402 389 I CB -0.420 37.715 38.000 0.225 0.000 1.069 389 I HN 0.348 nan 8.210 nan 0.000 0.424 390 G N 0.696 109.607 108.800 0.186 0.000 2.403 390 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 390 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 390 G C 1.537 176.476 174.900 0.065 0.000 1.154 390 G CA 0.548 45.765 45.100 0.195 0.000 0.784 390 G HN 0.367 nan 8.290 nan 0.000 0.538 391 L N 1.007 122.206 121.223 -0.041 0.000 2.017 391 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 391 L C 2.855 179.621 176.870 -0.174 0.000 1.073 391 L CA 1.466 56.184 54.840 -0.203 0.000 0.745 391 L CB -0.767 41.083 42.059 -0.349 0.000 0.894 391 L HN 0.066 nan 8.230 nan 0.000 0.432 392 V N -0.296 119.576 119.914 -0.070 0.000 2.282 392 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 392 V C 2.266 178.412 176.094 0.087 0.000 1.057 392 V CA 2.425 64.716 62.300 -0.016 0.000 1.032 392 V CB -1.075 30.776 31.823 0.045 0.000 0.645 392 V HN 0.800 nan 8.190 nan 0.000 0.447 393 W N 2.406 123.669 121.300 -0.061 0.000 2.355 393 W HA -0.235 4.425 4.660 -0.000 0.000 0.309 393 W C 2.616 178.980 176.519 -0.258 0.000 1.206 393 W CA 2.148 59.340 57.345 -0.255 0.000 1.284 393 W CB -0.259 28.679 29.460 -0.870 0.000 1.145 393 W HN 0.296 nan 8.180 nan 0.000 0.502 394 R N 0.623 120.936 120.500 -0.311 0.000 2.280 394 R HA -0.021 4.319 4.340 -0.000 0.000 0.207 394 R C 1.627 177.725 176.300 -0.336 0.000 1.043 394 R CA 1.571 57.438 56.100 -0.388 0.000 1.006 394 R CB -0.582 29.589 30.300 -0.215 0.000 0.885 394 R HN -0.054 nan 8.270 nan 0.000 0.467 395 S N 0.747 116.282 115.700 -0.275 0.000 2.478 395 S HA 0.083 4.553 4.470 -0.000 0.000 0.222 395 S C 1.650 176.178 174.600 -0.120 0.000 1.008 395 S CA 0.208 58.281 58.200 -0.212 0.000 0.928 395 S CB -0.038 63.026 63.200 -0.226 0.000 0.781 395 S HN 0.244 nan 8.310 nan 0.000 0.518 396 M N 1.608 121.098 119.600 -0.183 0.000 2.609 396 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 396 M C 1.208 177.443 176.300 -0.108 0.000 1.061 396 M CA 1.820 57.027 55.300 -0.154 0.000 1.068 396 M CB -0.452 31.963 32.600 -0.309 0.000 1.258 396 M HN 0.129 nan 8.290 nan 0.000 0.471 397 E N -1.009 119.119 120.200 -0.120 0.000 2.330 397 E HA 0.001 4.351 4.350 -0.000 0.000 0.210 397 E C -0.782 175.687 176.600 -0.218 0.000 1.256 397 E CA 0.140 56.453 56.400 -0.144 0.000 1.346 397 E CB -1.059 28.525 29.700 -0.194 0.000 1.308 397 E HN 0.542 nan 8.360 nan 0.000 0.441 398 H N -0.883 118.118 119.070 -0.115 0.000 2.825 398 H HA 0.231 4.786 4.556 -0.000 0.000 0.226 398 H C -2.694 172.597 175.328 -0.061 0.000 1.414 398 H CA -2.152 53.847 56.048 -0.082 0.000 1.198 398 H CB 0.348 30.058 29.762 -0.085 0.000 2.013 398 H HN 0.196 nan 8.280 nan 0.000 0.530 399 P HA 0.016 nan 4.420 nan 0.000 0.261 399 P C 1.293 178.608 177.300 0.025 0.000 1.173 399 P CA 1.697 64.797 63.100 -0.001 0.000 0.760 399 P CB 0.775 32.461 31.700 -0.024 0.000 0.783 400 G N 2.085 110.906 108.800 0.036 0.000 2.217 400 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 400 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 400 G C 0.054 175.021 174.900 0.111 0.000 0.990 400 G CA -0.002 45.134 45.100 0.060 0.000 0.627 400 G HN 0.593 nan 8.290 nan 0.000 0.522 401 K N -0.328 120.136 120.400 0.106 0.000 2.435 401 K HA 0.698 5.018 4.320 -0.000 0.000 0.251 401 K C -0.517 176.107 176.600 0.040 0.000 0.954 401 K CA -0.918 55.453 56.287 0.140 0.000 0.820 401 K CB 2.085 34.662 32.500 0.129 0.000 1.292 401 K HN 0.087 nan 8.250 nan 0.000 0.436 402 L N 3.046 124.276 121.223 0.011 0.000 2.264 402 L HA 0.321 4.661 4.340 -0.000 0.000 0.289 402 L C -0.220 176.517 176.870 -0.221 0.000 1.044 402 L CA -0.806 53.874 54.840 -0.267 0.000 0.807 402 L CB 0.791 42.469 42.059 -0.635 0.000 1.192 402 L HN 0.353 nan 8.230 nan 0.000 0.425 403 L N 3.667 124.686 121.223 -0.340 0.000 2.422 403 L HA 0.239 4.579 4.340 -0.000 0.000 0.256 403 L C 0.552 177.268 176.870 -0.258 0.000 1.202 403 L CA 0.335 54.998 54.840 -0.296 0.000 1.119 403 L CB -0.258 41.505 42.059 -0.492 0.000 1.383 403 L HN 0.387 nan 8.230 nan 0.000 0.411 404 F N 2.367 122.227 119.950 -0.150 0.000 2.161 404 F HA 0.023 4.549 4.527 -0.000 0.000 0.300 404 F C 1.538 177.259 175.800 -0.132 0.000 1.089 404 F CA 1.217 59.145 58.000 -0.120 0.000 1.282 404 F CB -0.310 38.639 39.000 -0.086 0.000 1.010 404 F HN 0.562 nan 8.300 nan 0.000 0.485 405 A N -1.767 121.065 122.820 0.020 0.000 2.593 405 A HA 0.547 4.867 4.320 -0.000 0.000 0.290 405 A C -2.074 175.391 177.584 -0.197 0.000 1.126 405 A CA -1.117 50.845 52.037 -0.125 0.000 0.695 405 A CB 0.458 19.409 19.000 -0.082 0.000 1.290 405 A HN -0.169 nan 8.150 nan 0.000 0.414 406 P HA -0.095 nan 4.420 nan 0.000 0.217 406 P C 0.642 177.897 177.300 -0.074 0.000 1.150 406 P CA 1.616 64.538 63.100 -0.296 0.000 0.832 406 P CB 0.033 31.434 31.700 -0.499 0.000 0.787 407 N N -0.421 118.290 118.700 0.020 0.000 2.295 407 N HA 0.090 4.829 4.740 -0.000 0.000 0.221 407 N C -0.197 175.460 175.510 0.245 0.000 1.129 407 N CA -0.044 53.155 53.050 0.247 0.000 0.836 407 N CB -0.237 38.515 38.487 0.441 0.000 1.040 407 N HN 0.069 nan 8.380 nan 0.000 0.494 408 L N 0.168 121.444 121.223 0.087 0.000 2.392 408 L HA 0.423 4.763 4.340 -0.000 0.000 0.262 408 L C -1.674 175.236 176.870 0.066 0.000 1.498 408 L CA -0.214 54.642 54.840 0.026 0.000 0.820 408 L CB 0.735 42.769 42.059 -0.043 0.000 0.990 408 L HN 0.040 nan 8.230 nan 0.000 0.520 409 L N 3.634 124.894 121.223 0.062 0.000 2.282 409 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 409 L C -0.576 176.374 176.870 0.134 0.000 1.075 409 L CA -0.200 54.682 54.840 0.069 0.000 0.839 409 L CB 0.647 42.725 42.059 0.032 0.000 1.219 409 L HN 0.479 nan 8.230 nan 0.000 0.434 410 L N 2.836 124.211 121.223 0.252 0.000 2.387 410 L HA 0.493 4.833 4.340 -0.000 0.000 0.266 410 L C -0.319 176.749 176.870 0.330 0.000 1.059 410 L CA -0.871 54.137 54.840 0.281 0.000 0.801 410 L CB 1.570 43.864 42.059 0.390 0.000 1.223 410 L HN 0.532 nan 8.230 nan 0.000 0.456 411 D N -0.609 119.904 120.400 0.188 0.000 2.467 411 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 411 D C 0.778 176.964 176.300 -0.190 0.000 1.038 411 D CA -0.798 53.275 54.000 0.120 0.000 1.038 411 D CB 0.994 41.826 40.800 0.052 0.000 1.278 411 D HN 0.239 nan 8.370 nan 0.000 0.564 412 R N 0.064 120.459 120.500 -0.175 0.000 2.168 412 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 412 R C 1.352 177.340 176.300 -0.520 0.000 1.123 412 R CA 1.980 57.820 56.100 -0.432 0.000 0.928 412 R CB -0.878 29.343 30.300 -0.131 0.000 0.873 412 R HN 0.590 nan 8.270 nan 0.000 0.434 413 N N 0.917 119.457 118.700 -0.266 0.000 2.149 413 N HA -0.189 4.550 4.740 -0.000 0.000 0.188 413 N C 1.897 177.280 175.510 -0.211 0.000 1.019 413 N CA 1.462 54.392 53.050 -0.199 0.000 0.857 413 N CB -0.347 38.074 38.487 -0.111 0.000 0.997 413 N HN 0.476 nan 8.380 nan 0.000 0.426 414 Q N 0.008 119.685 119.800 -0.206 0.000 2.170 414 Q HA -0.015 4.325 4.340 -0.000 0.000 0.203 414 Q C 2.175 178.053 176.000 -0.202 0.000 0.976 414 Q CA 1.248 56.962 55.803 -0.147 0.000 0.858 414 Q CB -0.264 28.434 28.738 -0.066 0.000 0.907 414 Q HN 0.419 nan 8.270 nan 0.000 0.433 415 G N 0.875 109.399 108.800 -0.459 0.000 2.471 415 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.219 415 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.219 415 G C 1.645 176.414 174.900 -0.219 0.000 1.125 415 G CA 1.057 45.903 45.100 -0.424 0.000 0.775 415 G HN 0.394 nan 8.290 nan 0.000 0.548 416 K N 0.119 120.374 120.400 -0.241 0.000 2.209 416 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 416 K C 2.109 178.663 176.600 -0.077 0.000 1.048 416 K CA 1.451 57.656 56.287 -0.137 0.000 0.940 416 K CB -1.404 31.017 32.500 -0.132 0.000 0.729 416 K HN 0.425 nan 8.250 nan 0.000 0.451 417 C N 0.643 119.902 119.300 -0.069 0.000 2.460 417 C HA 0.227 4.687 4.460 -0.000 0.000 0.291 417 C C 0.540 175.524 174.990 -0.009 0.000 1.493 417 C CA -0.265 58.730 59.018 -0.039 0.000 1.748 417 C CB -1.780 25.934 27.740 -0.044 0.000 1.656 417 C HN 0.369 nan 8.230 nan 0.000 0.576 418 V N -0.268 119.654 119.914 0.012 0.000 2.577 418 V HA 0.575 4.695 4.120 -0.000 0.000 0.303 418 V C 0.023 176.152 176.094 0.060 0.000 1.042 418 V CA -0.602 61.743 62.300 0.074 0.000 0.872 418 V CB 1.053 32.962 31.823 0.144 0.000 0.998 418 V HN 0.300 nan 8.190 nan 0.000 0.423 419 E N 2.066 122.306 120.200 0.066 0.000 2.328 419 E HA 0.454 4.804 4.350 -0.000 0.000 0.265 419 E C 1.415 177.915 176.600 -0.167 0.000 1.057 419 E CA 0.545 56.939 56.400 -0.010 0.000 0.916 419 E CB 0.245 29.956 29.700 0.019 0.000 0.993 419 E HN 2.182 nan 8.360 nan 0.000 0.446 420 G N 1.957 110.609 108.800 -0.247 0.000 2.241 420 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.244 420 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.244 420 G C 1.362 175.964 174.900 -0.497 0.000 0.998 420 G CA 0.863 45.704 45.100 -0.432 0.000 0.621 420 G HN 0.830 nan 8.290 nan 0.000 0.519 421 M N 0.971 120.365 119.600 -0.343 0.000 2.296 421 M HA 0.049 4.529 4.480 -0.000 0.000 0.265 421 M C 2.513 178.880 176.300 0.111 0.000 1.064 421 M CA 2.098 57.401 55.300 0.005 0.000 1.109 421 M CB -0.116 32.644 32.600 0.267 0.000 1.396 421 M HN 0.272 nan 8.290 nan 0.000 0.430 422 V N 0.700 120.624 119.914 0.016 0.000 2.287 422 V HA -0.238 3.881 4.120 -0.000 0.000 0.248 422 V C 2.782 178.927 176.094 0.086 0.000 1.053 422 V CA 2.537 64.854 62.300 0.029 0.000 1.027 422 V CB -2.286 29.508 31.823 -0.049 0.000 0.646 422 V HN 0.697 nan 8.190 nan 0.000 0.447 423 E N 0.405 120.621 120.200 0.026 0.000 2.077 423 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 423 E C 1.953 178.588 176.600 0.059 0.000 0.989 423 E CA 1.912 58.331 56.400 0.031 0.000 0.800 423 E CB -0.717 28.982 29.700 -0.001 0.000 0.746 423 E HN 0.700 nan 8.360 nan 0.000 0.452 424 I N -0.960 119.648 120.570 0.064 0.000 2.252 424 I HA -0.059 4.111 4.170 -0.000 0.000 0.245 424 I C 2.416 178.587 176.117 0.090 0.000 1.102 424 I CA 1.131 62.468 61.300 0.063 0.000 1.385 424 I CB -0.190 37.849 38.000 0.066 0.000 1.064 424 I HN 0.296 nan 8.210 nan 0.000 0.414 425 F N 1.811 121.776 119.950 0.026 0.000 2.120 425 F HA -0.307 4.219 4.527 -0.000 0.000 0.300 425 F C 2.203 178.002 175.800 -0.001 0.000 1.095 425 F CA 1.870 59.893 58.000 0.037 0.000 1.249 425 F CB -0.303 38.730 39.000 0.054 0.000 0.995 425 F HN 0.115 nan 8.300 nan 0.000 0.480 426 D N -0.434 120.125 120.400 0.264 0.000 2.117 426 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 426 D C 2.458 178.783 176.300 0.041 0.000 0.982 426 D CA 1.259 55.344 54.000 0.143 0.000 0.828 426 D CB -0.303 40.548 40.800 0.084 0.000 0.967 426 D HN 0.307 nan 8.370 nan 0.000 0.464 427 M N -0.097 119.514 119.600 0.019 0.000 2.117 427 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 427 M C 2.226 178.473 176.300 -0.088 0.000 1.065 427 M CA 1.034 56.317 55.300 -0.029 0.000 1.114 427 M CB -0.115 32.488 32.600 0.004 0.000 1.361 427 M HN 0.008 nan 8.290 nan 0.000 0.408 428 L N -0.227 120.928 121.223 -0.112 0.000 2.046 428 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 428 L C 2.310 179.059 176.870 -0.202 0.000 1.077 428 L CA 1.113 55.834 54.840 -0.198 0.000 0.747 428 L CB -0.616 41.259 42.059 -0.306 0.000 0.896 428 L HN 0.319 nan 8.230 nan 0.000 0.432 429 L N -0.486 120.653 121.223 -0.140 0.000 2.042 429 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 429 L C 2.836 179.643 176.870 -0.105 0.000 1.076 429 L CA 1.316 56.101 54.840 -0.091 0.000 0.749 429 L CB -0.661 41.410 42.059 0.020 0.000 0.893 429 L HN 0.269 nan 8.230 nan 0.000 0.432 430 A N -0.724 122.032 122.820 -0.105 0.000 1.930 430 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 430 A C 2.322 179.786 177.584 -0.200 0.000 1.175 430 A CA 2.076 54.036 52.037 -0.129 0.000 0.627 430 A CB -0.811 18.113 19.000 -0.127 0.000 0.815 430 A HN 0.402 nan 8.150 nan 0.000 0.443 431 T N 0.976 115.378 114.554 -0.255 0.000 2.720 431 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 431 T C 2.253 176.661 174.700 -0.486 0.000 1.037 431 T CA 1.988 63.840 62.100 -0.414 0.000 1.144 431 T CB -0.470 68.157 68.868 -0.401 0.000 0.864 431 T HN 0.731 nan 8.240 nan 0.000 0.444 432 S N 1.416 116.936 115.700 -0.299 0.000 2.406 432 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 432 S C 2.252 176.796 174.600 -0.092 0.000 1.020 432 S CA 1.014 59.110 58.200 -0.173 0.000 0.965 432 S CB -0.589 62.551 63.200 -0.099 0.000 0.798 432 S HN 0.443 nan 8.310 nan 0.000 0.488 433 S N 2.332 117.966 115.700 -0.111 0.000 2.353 433 S HA -0.187 4.283 4.470 -0.000 0.000 0.222 433 S C 2.115 176.690 174.600 -0.041 0.000 1.035 433 S CA 1.492 59.654 58.200 -0.064 0.000 1.025 433 S CB -0.436 62.727 63.200 -0.063 0.000 0.902 433 S HN 0.465 nan 8.310 nan 0.000 0.440 434 R N 0.192 120.641 120.500 -0.084 0.000 2.096 434 R HA 0.029 4.369 4.340 -0.000 0.000 0.235 434 R C 1.823 178.188 176.300 0.109 0.000 1.127 434 R CA 1.658 57.739 56.100 -0.032 0.000 0.968 434 R CB -1.161 29.071 30.300 -0.113 0.000 0.861 434 R HN 0.475 nan 8.270 nan 0.000 0.440 435 F N 0.358 120.316 119.950 0.014 0.000 2.134 435 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 435 F C 2.377 178.187 175.800 0.017 0.000 1.097 435 F CA 1.259 59.285 58.000 0.044 0.000 1.264 435 F CB -0.825 38.224 39.000 0.080 0.000 1.001 435 F HN 0.089 nan 8.300 nan 0.000 0.479 436 R N -0.205 120.387 120.500 0.154 0.000 2.070 436 R HA -0.183 4.156 4.340 -0.000 0.000 0.232 436 R C 2.372 178.703 176.300 0.053 0.000 1.138 436 R CA 1.575 57.708 56.100 0.055 0.000 0.936 436 R CB -0.460 29.841 30.300 0.001 0.000 0.839 436 R HN 0.171 nan 8.270 nan 0.000 0.429 437 M N 0.111 119.740 119.600 0.047 0.000 2.113 437 M HA -0.285 4.195 4.480 -0.000 0.000 0.255 437 M C 1.898 178.232 176.300 0.057 0.000 1.073 437 M CA 2.059 57.382 55.300 0.039 0.000 1.091 437 M CB -0.091 32.527 32.600 0.030 0.000 1.309 437 M HN 0.239 nan 8.290 nan 0.000 0.407 438 M N -0.140 119.516 119.600 0.093 0.000 2.563 438 M HA 0.094 4.573 4.480 -0.000 0.000 0.231 438 M C -0.244 176.103 176.300 0.078 0.000 1.136 438 M CA 0.054 55.407 55.300 0.088 0.000 1.026 438 M CB -0.385 32.286 32.600 0.117 0.000 1.597 438 M HN 0.225 nan 8.290 nan 0.000 0.495 439 N N 1.945 120.688 118.700 0.072 0.000 2.714 439 N HA -0.156 4.583 4.740 -0.000 0.000 0.253 439 N C -0.588 174.971 175.510 0.081 0.000 1.024 439 N CA 0.374 53.459 53.050 0.058 0.000 0.726 439 N CB -1.471 37.038 38.487 0.037 0.000 0.908 439 N HN 0.368 nan 8.380 nan 0.000 0.542 440 L N 0.616 121.905 121.223 0.110 0.000 2.540 440 L HA -0.031 4.308 4.340 -0.000 0.000 0.276 440 L C 0.587 177.578 176.870 0.202 0.000 1.212 440 L CA 0.877 55.773 54.840 0.093 0.000 0.893 440 L CB 0.556 42.586 42.059 -0.049 0.000 1.138 440 L HN 0.097 nan 8.230 nan 0.000 0.491 441 Q N 3.518 123.390 119.800 0.120 0.000 2.235 441 Q HA 0.316 4.656 4.340 -0.000 0.000 0.256 441 Q C 1.014 177.037 176.000 0.038 0.000 0.951 441 Q CA 0.264 56.153 55.803 0.143 0.000 0.890 441 Q CB 1.462 30.241 28.738 0.068 0.000 1.279 441 Q HN 0.891 nan 8.270 nan 0.000 0.444 442 G N 1.710 110.556 108.800 0.078 0.000 2.469 442 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 442 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 442 G C 0.998 175.824 174.900 -0.123 0.000 1.150 442 G CA 0.924 45.906 45.100 -0.197 0.000 0.763 442 G HN 0.559 nan 8.290 nan 0.000 0.561 443 E N 0.562 120.738 120.200 -0.039 0.000 2.118 443 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 443 E C 2.468 179.028 176.600 -0.066 0.000 0.992 443 E CA 1.281 57.660 56.400 -0.036 0.000 0.804 443 E CB -0.123 29.577 29.700 -0.001 0.000 0.741 443 E HN 0.635 nan 8.360 nan 0.000 0.458 444 E N -0.419 119.740 120.200 -0.068 0.000 2.072 444 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 444 E C 1.807 178.322 176.600 -0.141 0.000 0.982 444 E CA 0.642 56.995 56.400 -0.079 0.000 0.803 444 E CB -0.218 29.450 29.700 -0.054 0.000 0.755 444 E HN 0.213 nan 8.360 nan 0.000 0.453 445 F N 1.705 121.414 119.950 -0.401 0.000 2.043 445 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 445 F C 2.166 177.733 175.800 -0.389 0.000 1.121 445 F CA 1.225 58.888 58.000 -0.562 0.000 1.199 445 F CB -0.678 37.643 39.000 -1.131 0.000 0.968 445 F HN -0.202 nan 8.300 nan 0.000 0.478 446 V N -0.712 118.822 119.914 -0.633 0.000 2.490 446 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 446 V C 2.686 178.584 176.094 -0.326 0.000 1.061 446 V CA 1.871 63.825 62.300 -0.576 0.000 1.064 446 V CB -0.766 30.896 31.823 -0.267 0.000 0.670 446 V HN 0.685 nan 8.190 nan 0.000 0.461 447 C N -0.722 118.439 119.300 -0.232 0.000 2.453 447 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 447 C C 2.536 177.444 174.990 -0.137 0.000 1.262 447 C CA 0.760 59.697 59.018 -0.134 0.000 1.718 447 C CB -0.884 26.802 27.740 -0.089 0.000 2.031 447 C HN 0.517 nan 8.230 nan 0.000 0.480 448 L N 0.320 121.435 121.223 -0.181 0.000 2.131 448 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 448 L C 2.646 179.424 176.870 -0.154 0.000 1.092 448 L CA 1.471 56.230 54.840 -0.134 0.000 0.759 448 L CB -0.738 41.259 42.059 -0.104 0.000 0.903 448 L HN 0.435 nan 8.230 nan 0.000 0.435 449 K N -0.302 119.918 120.400 -0.301 0.000 2.026 449 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 449 K C 2.340 178.969 176.600 0.048 0.000 1.048 449 K CA 1.535 57.694 56.287 -0.214 0.000 0.929 449 K CB -0.085 32.166 32.500 -0.415 0.000 0.713 449 K HN 0.133 nan 8.250 nan 0.000 0.439 450 S N 1.385 117.127 115.700 0.070 0.000 2.370 450 S HA -0.126 4.344 4.470 -0.000 0.000 0.226 450 S C 1.977 176.574 174.600 -0.006 0.000 1.033 450 S CA 1.117 59.344 58.200 0.044 0.000 1.011 450 S CB -0.236 62.941 63.200 -0.039 0.000 0.852 450 S HN 0.206 nan 8.310 nan 0.000 0.457 451 I N 1.173 121.728 120.570 -0.026 0.000 2.208 451 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 451 I C 2.042 178.151 176.117 -0.013 0.000 1.097 451 I CA 1.223 62.506 61.300 -0.028 0.000 1.363 451 I CB -0.360 37.623 38.000 -0.029 0.000 1.051 451 I HN 0.272 nan 8.210 nan 0.000 0.413 452 I N 0.052 120.622 120.570 0.000 0.000 2.163 452 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 452 I C 2.543 178.680 176.117 0.034 0.000 1.085 452 I CA 1.350 62.656 61.300 0.010 0.000 1.347 452 I CB -0.321 37.684 38.000 0.008 0.000 1.044 452 I HN 0.257 nan 8.210 nan 0.000 0.408 453 L N 0.797 122.064 121.223 0.073 0.000 2.012 453 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 453 L C 2.263 179.177 176.870 0.073 0.000 1.073 453 L CA 1.945 56.834 54.840 0.082 0.000 0.748 453 L CB -0.487 41.585 42.059 0.022 0.000 0.891 453 L HN 0.138 nan 8.230 nan 0.000 0.431 454 L N -0.414 120.831 121.223 0.036 0.000 2.156 454 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 454 L C 1.922 178.782 176.870 -0.017 0.000 1.095 454 L CA 1.205 56.059 54.840 0.023 0.000 0.770 454 L CB -0.622 41.421 42.059 -0.027 0.000 0.914 454 L HN 0.415 nan 8.230 nan 0.000 0.439 455 N N -0.364 118.318 118.700 -0.029 0.000 2.336 455 N HA -0.080 4.660 4.740 -0.000 0.000 0.189 455 N C 1.765 177.245 175.510 -0.051 0.000 1.113 455 N CA 0.771 53.785 53.050 -0.059 0.000 0.858 455 N CB 0.170 38.618 38.487 -0.065 0.000 0.970 455 N HN 0.280 nan 8.380 nan 0.000 0.471 456 S N -1.038 114.658 115.700 -0.006 0.000 2.426 456 S HA -0.087 4.383 4.470 -0.000 0.000 0.220 456 S C 1.525 176.128 174.600 0.006 0.000 1.040 456 S CA 1.214 59.418 58.200 0.006 0.000 1.094 456 S CB -1.142 62.091 63.200 0.055 0.000 1.072 456 S HN 0.250 nan 8.310 nan 0.000 0.415 457 G N 0.207 109.040 108.800 0.055 0.000 4.644 457 G HA2 0.482 4.442 3.960 -0.000 0.000 0.307 457 G HA3 0.482 4.442 3.960 -0.000 0.000 0.307 457 G C 0.346 175.314 174.900 0.113 0.000 1.331 457 G CA -0.050 45.103 45.100 0.088 0.000 1.059 457 G HN 0.445 nan 8.290 nan 0.000 0.590 458 V N -0.025 119.944 119.914 0.091 0.000 3.305 458 V HA 0.162 4.282 4.120 -0.000 0.000 0.269 458 V C 0.538 176.850 176.094 0.363 0.000 1.157 458 V CA 0.719 63.111 62.300 0.153 0.000 1.157 458 V CB -0.756 31.094 31.823 0.044 0.000 0.772 458 V HN 0.350 nan 8.190 nan 0.000 0.498 470 E N 0.435 120.652 120.200 0.028 0.000 2.478 470 E HA 0.337 4.687 4.350 -0.000 0.000 0.194 470 E C 1.736 178.375 176.600 0.064 0.000 1.045 470 E CA 2.165 58.587 56.400 0.037 0.000 0.868 470 E CB -0.406 29.304 29.700 0.016 0.000 0.885 470 E HN 1.423 nan 8.360 nan 0.000 0.505 471 E N 0.637 120.873 120.200 0.060 0.000 2.021 471 E HA -0.001 4.349 4.350 -0.000 0.000 0.189 471 E C 2.532 179.206 176.600 0.123 0.000 0.980 471 E CA 1.901 58.347 56.400 0.077 0.000 0.803 471 E CB -1.255 28.470 29.700 0.041 0.000 0.766 471 E HN 0.697 nan 8.360 nan 0.000 0.449 472 K N 1.051 121.520 120.400 0.115 0.000 2.059 472 K HA -0.275 4.045 4.320 -0.000 0.000 0.212 472 K C 2.112 178.872 176.600 0.266 0.000 1.050 472 K CA 2.161 58.555 56.287 0.177 0.000 0.927 472 K CB -1.373 31.225 32.500 0.162 0.000 0.714 472 K HN 0.475 nan 8.250 nan 0.000 0.447 473 D N -1.262 119.251 120.400 0.188 0.000 2.149 473 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 473 D C 1.878 178.286 176.300 0.180 0.000 0.990 473 D CA 1.421 55.524 54.000 0.172 0.000 0.839 473 D CB -0.154 40.701 40.800 0.092 0.000 0.948 473 D HN 0.759 nan 8.370 nan 0.000 0.460 474 H N 0.185 119.293 119.070 0.064 0.000 2.270 474 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 474 H C 2.087 177.432 175.328 0.029 0.000 1.077 474 H CA 1.462 57.530 56.048 0.032 0.000 1.294 474 H CB -0.478 29.286 29.762 0.003 0.000 1.371 474 H HN 0.120 nan 8.280 nan 0.000 0.491 475 I N 0.002 120.517 120.570 -0.092 0.000 2.151 475 I HA -0.384 3.786 4.170 -0.000 0.000 0.243 475 I C 2.145 178.145 176.117 -0.195 0.000 1.080 475 I CA 2.058 63.248 61.300 -0.184 0.000 1.339 475 I CB -0.499 37.435 38.000 -0.109 0.000 1.039 475 I HN 0.459 nan 8.210 nan 0.000 0.409 476 H N 0.065 119.110 119.070 -0.042 0.000 2.421 476 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 476 H C 2.359 177.658 175.328 -0.048 0.000 1.087 476 H CA 1.286 57.321 56.048 -0.023 0.000 1.330 476 H CB 0.064 29.830 29.762 0.007 0.000 1.388 476 H HN 0.207 nan 8.280 nan 0.000 0.526 477 R N -0.289 120.228 120.500 0.028 0.000 2.115 477 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 477 R C 2.158 178.408 176.300 -0.083 0.000 1.100 477 R CA 1.050 57.140 56.100 -0.017 0.000 0.980 477 R CB -0.101 30.194 30.300 -0.008 0.000 0.875 477 R HN 0.189 nan 8.270 nan 0.000 0.445 478 V N 1.759 121.560 119.914 -0.189 0.000 2.358 478 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 478 V C 2.388 178.419 176.094 -0.104 0.000 1.047 478 V CA 1.538 63.728 62.300 -0.184 0.000 1.035 478 V CB -0.446 31.220 31.823 -0.262 0.000 0.658 478 V HN 0.240 nan 8.190 nan 0.000 0.452 479 L N -0.147 121.018 121.223 -0.098 0.000 2.042 479 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 479 L C 2.387 179.244 176.870 -0.021 0.000 1.076 479 L CA 1.753 56.558 54.840 -0.059 0.000 0.749 479 L CB -0.729 41.289 42.059 -0.067 0.000 0.893 479 L HN 0.328 nan 8.230 nan 0.000 0.432 480 D N -0.117 120.282 120.400 -0.002 0.000 2.123 480 D HA -0.210 4.430 4.640 -0.000 0.000 0.196 480 D C 2.163 178.462 176.300 -0.001 0.000 0.992 480 D CA 1.172 55.179 54.000 0.011 0.000 0.833 480 D CB -0.008 40.803 40.800 0.020 0.000 0.954 480 D HN 0.117 nan 8.370 nan 0.000 0.455 481 K N 0.204 120.593 120.400 -0.019 0.000 2.097 481 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 481 K C 2.032 178.619 176.600 -0.021 0.000 1.049 481 K CA 0.749 57.022 56.287 -0.023 0.000 0.933 481 K CB -0.042 32.435 32.500 -0.037 0.000 0.717 481 K HN 0.151 nan 8.250 nan 0.000 0.442 482 I N 0.010 120.564 120.570 -0.027 0.000 2.315 482 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 482 I C 1.917 178.032 176.117 -0.003 0.000 1.117 482 I CA 1.169 62.455 61.300 -0.023 0.000 1.404 482 I CB -0.673 37.305 38.000 -0.036 0.000 1.071 482 I HN 0.169 nan 8.210 nan 0.000 0.419 483 T N 0.498 115.055 114.554 0.006 0.000 2.674 483 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 483 T C 1.546 176.269 174.700 0.038 0.000 1.039 483 T CA 1.659 63.774 62.100 0.025 0.000 1.150 483 T CB -0.345 68.541 68.868 0.030 0.000 0.864 483 T HN 0.320 nan 8.240 nan 0.000 0.427 484 D N 1.099 121.519 120.400 0.032 0.000 2.126 484 D HA -0.108 4.532 4.640 -0.000 0.000 0.190 484 D C 2.352 178.686 176.300 0.057 0.000 1.001 484 D CA 1.632 55.656 54.000 0.040 0.000 0.841 484 D CB -0.720 40.089 40.800 0.015 0.000 0.949 484 D HN 0.366 nan 8.370 nan 0.000 0.446 485 T N 1.665 116.238 114.554 0.031 0.000 2.684 485 T HA -0.135 4.214 4.350 -0.000 0.000 0.267 485 T C 1.947 176.699 174.700 0.086 0.000 1.036 485 T CA 0.375 62.506 62.100 0.051 0.000 1.148 485 T CB -0.289 68.586 68.868 0.012 0.000 0.863 485 T HN 0.003 nan 8.240 nan 0.000 0.436 486 L N 1.089 122.340 121.223 0.047 0.000 2.013 486 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 486 L C 2.392 179.292 176.870 0.050 0.000 1.073 486 L CA 1.560 56.422 54.840 0.037 0.000 0.753 486 L CB -1.227 40.847 42.059 0.025 0.000 0.890 486 L HN 0.283 nan 8.230 nan 0.000 0.432 487 I N -1.301 119.309 120.570 0.066 0.000 2.226 487 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 487 I C 2.509 178.658 176.117 0.054 0.000 1.100 487 I CA 1.218 62.551 61.300 0.056 0.000 1.374 487 I CB -1.251 36.795 38.000 0.076 0.000 1.057 487 I HN 0.479 nan 8.210 nan 0.000 0.413 488 H N 1.811 120.881 119.070 -0.001 0.000 2.265 488 H HA -0.211 4.345 4.556 -0.000 0.000 0.293 488 H C 2.405 177.729 175.328 -0.007 0.000 1.089 488 H CA 2.090 58.136 56.048 -0.004 0.000 1.244 488 H CB -0.104 29.657 29.762 -0.002 0.000 1.355 488 H HN 0.225 nan 8.280 nan 0.000 0.485 489 L N -0.008 121.188 121.223 -0.046 0.000 2.081 489 L HA -0.252 4.087 4.340 -0.000 0.000 0.212 489 L C 3.107 179.914 176.870 -0.106 0.000 1.080 489 L CA 1.421 56.205 54.840 -0.094 0.000 0.754 489 L CB -0.376 41.679 42.059 -0.006 0.000 0.893 489 L HN 0.321 nan 8.230 nan 0.000 0.433 490 M N -0.958 118.601 119.600 -0.068 0.000 2.099 490 M HA -0.165 4.315 4.480 -0.000 0.000 0.262 490 M C 2.495 178.743 176.300 -0.087 0.000 1.067 490 M CA 1.862 57.126 55.300 -0.060 0.000 1.124 490 M CB -0.364 32.213 32.600 -0.039 0.000 1.353 490 M HN 0.323 nan 8.290 nan 0.000 0.410 491 A N 0.206 122.961 122.820 -0.109 0.000 1.858 491 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 491 A C 2.056 179.561 177.584 -0.132 0.000 1.190 491 A CA 2.111 54.082 52.037 -0.110 0.000 0.617 491 A CB -0.724 18.219 19.000 -0.096 0.000 0.827 491 A HN 0.430 nan 8.150 nan 0.000 0.443 492 K N -0.214 120.052 120.400 -0.223 0.000 2.059 492 K HA -0.179 4.141 4.320 -0.000 0.000 0.212 492 K C 1.919 178.449 176.600 -0.116 0.000 1.050 492 K CA 1.645 57.804 56.287 -0.213 0.000 0.927 492 K CB -0.382 31.917 32.500 -0.336 0.000 0.714 492 K HN 0.382 nan 8.250 nan 0.000 0.447 493 A N -0.256 122.507 122.820 -0.096 0.000 2.172 493 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 493 A C 1.385 178.941 177.584 -0.046 0.000 1.154 493 A CA 1.236 53.238 52.037 -0.057 0.000 0.701 493 A CB -0.637 18.336 19.000 -0.044 0.000 0.789 493 A HN 0.659 nan 8.150 nan 0.000 0.465 494 G N -1.461 107.305 108.800 -0.055 0.000 2.142 494 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.225 494 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.225 494 G C -0.018 174.858 174.900 -0.041 0.000 1.015 494 G CA 0.137 45.211 45.100 -0.044 0.000 0.716 494 G HN 0.416 nan 8.290 nan 0.000 0.508 495 L N 0.952 122.146 121.223 -0.048 0.000 2.456 495 L HA 0.540 4.880 4.340 -0.000 0.000 0.257 495 L C 1.702 178.539 176.870 -0.056 0.000 1.162 495 L CA -0.072 54.741 54.840 -0.045 0.000 0.808 495 L CB 0.388 42.419 42.059 -0.046 0.000 1.136 495 L HN 0.432 nan 8.230 nan 0.000 0.466 496 T N -1.916 112.607 114.554 -0.051 0.000 2.732 496 T HA 0.207 4.557 4.350 -0.000 0.000 0.287 496 T C 1.241 175.880 174.700 -0.102 0.000 0.993 496 T CA -0.567 61.499 62.100 -0.057 0.000 0.966 496 T CB 0.853 69.699 68.868 -0.036 0.000 1.047 496 T HN 0.473 nan 8.240 nan 0.000 0.527 497 L N 0.323 121.480 121.223 -0.110 0.000 2.046 497 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 497 L C 3.268 179.972 176.870 -0.277 0.000 1.077 497 L CA 1.906 56.620 54.840 -0.211 0.000 0.747 497 L CB -0.541 41.455 42.059 -0.105 0.000 0.896 497 L HN 0.884 nan 8.230 nan 0.000 0.432 498 Q N -0.541 119.205 119.800 -0.090 0.000 2.046 498 Q HA -0.260 4.080 4.340 -0.000 0.000 0.200 498 Q C 2.166 178.151 176.000 -0.024 0.000 0.975 498 Q CA 1.653 57.450 55.803 -0.010 0.000 0.836 498 Q CB -0.064 28.685 28.738 0.018 0.000 0.896 498 Q HN 0.507 nan 8.270 nan 0.000 0.428 499 Q N -0.082 119.691 119.800 -0.045 0.000 2.124 499 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 499 Q C 2.195 178.168 176.000 -0.045 0.000 0.977 499 Q CA 1.659 57.445 55.803 -0.029 0.000 0.850 499 Q CB -0.032 28.689 28.738 -0.029 0.000 0.901 499 Q HN 0.514 nan 8.270 nan 0.000 0.429 500 Q N -0.299 119.428 119.800 -0.121 0.000 2.002 500 Q HA -0.197 4.142 4.340 -0.000 0.000 0.204 500 Q C 1.941 177.915 176.000 -0.043 0.000 0.988 500 Q CA 1.440 57.160 55.803 -0.138 0.000 0.843 500 Q CB -0.097 28.458 28.738 -0.305 0.000 0.908 500 Q HN 0.504 nan 8.270 nan 0.000 0.420 501 H N 0.198 119.277 119.070 0.016 0.000 2.518 501 H HA -0.073 4.483 4.556 -0.000 0.000 0.289 501 H C 1.765 177.105 175.328 0.019 0.000 1.051 501 H CA 1.094 57.152 56.048 0.017 0.000 1.280 501 H CB 0.111 29.882 29.762 0.015 0.000 1.380 501 H HN 0.420 nan 8.280 nan 0.000 0.566 502 Q N -0.021 119.850 119.800 0.117 0.000 2.134 502 Q HA 0.007 4.347 4.340 -0.000 0.000 0.195 502 Q C 2.400 178.439 176.000 0.066 0.000 0.958 502 Q CA 0.242 56.092 55.803 0.079 0.000 0.840 502 Q CB 0.230 29.002 28.738 0.056 0.000 0.918 502 Q HN 0.271 nan 8.270 nan 0.000 0.467 503 R N 0.834 121.366 120.500 0.053 0.000 2.081 503 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 503 R C 2.288 178.625 176.300 0.061 0.000 1.131 503 R CA 0.879 57.009 56.100 0.051 0.000 0.960 503 R CB -0.238 30.082 30.300 0.033 0.000 0.856 503 R HN 0.167 nan 8.270 nan 0.000 0.436 504 L N 0.642 121.905 121.223 0.067 0.000 2.012 504 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 504 L C 2.220 179.131 176.870 0.069 0.000 1.073 504 L CA 2.292 57.175 54.840 0.071 0.000 0.748 504 L CB -0.655 41.461 42.059 0.095 0.000 0.891 504 L HN 0.259 nan 8.230 nan 0.000 0.431 505 A N -1.212 121.651 122.820 0.072 0.000 1.898 505 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 505 A C 2.151 179.774 177.584 0.064 0.000 1.181 505 A CA 1.689 53.761 52.037 0.059 0.000 0.620 505 A CB -0.586 18.447 19.000 0.055 0.000 0.819 505 A HN 0.652 nan 8.150 nan 0.000 0.442 506 Q N -0.114 119.729 119.800 0.073 0.000 2.030 506 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 506 Q C 2.084 178.152 176.000 0.113 0.000 0.986 506 Q CA 1.822 57.678 55.803 0.088 0.000 0.843 506 Q CB -0.472 28.318 28.738 0.087 0.000 0.904 506 Q HN 0.691 nan 8.270 nan 0.000 0.420 507 L N 0.162 121.452 121.223 0.111 0.000 2.017 507 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 507 L C 2.260 179.202 176.870 0.120 0.000 1.073 507 L CA 1.025 55.947 54.840 0.137 0.000 0.745 507 L CB -0.572 41.541 42.059 0.091 0.000 0.894 507 L HN 0.248 nan 8.230 nan 0.000 0.432 508 L N -0.608 120.661 121.223 0.077 0.000 2.275 508 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 508 L C 2.362 179.256 176.870 0.040 0.000 1.119 508 L CA 0.637 55.509 54.840 0.053 0.000 0.790 508 L CB -0.454 41.624 42.059 0.032 0.000 0.919 508 L HN 0.264 nan 8.230 nan 0.000 0.443 509 L N -0.474 120.777 121.223 0.047 0.000 2.217 509 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 509 L C 2.412 179.292 176.870 0.016 0.000 1.107 509 L CA 1.013 55.854 54.840 0.003 0.000 0.783 509 L CB -0.316 41.757 42.059 0.023 0.000 0.919 509 L HN 0.251 nan 8.230 nan 0.000 0.442 510 I N 0.048 120.706 120.570 0.147 0.000 2.454 510 I HA -0.291 3.879 4.170 -0.000 0.000 0.254 510 I C 2.331 178.536 176.117 0.147 0.000 1.156 510 I CA 1.109 62.553 61.300 0.241 0.000 1.433 510 I CB -0.101 38.062 38.000 0.271 0.000 1.082 510 I HN 0.260 nan 8.210 nan 0.000 0.432 511 L N -0.015 121.262 121.223 0.089 0.000 2.131 511 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 511 L C 2.620 179.481 176.870 -0.014 0.000 1.092 511 L CA 1.243 56.110 54.840 0.046 0.000 0.759 511 L CB -0.764 41.311 42.059 0.027 0.000 0.903 511 L HN 0.266 nan 8.230 nan 0.000 0.435 512 S N -1.458 114.181 115.700 -0.101 0.000 2.382 512 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 512 S C 1.821 176.346 174.600 -0.124 0.000 1.027 512 S CA 0.856 58.962 58.200 -0.158 0.000 0.991 512 S CB -0.518 62.518 63.200 -0.274 0.000 0.823 512 S HN 0.472 nan 8.310 nan 0.000 0.469 513 H N 1.322 120.406 119.070 0.022 0.000 2.353 513 H HA 0.101 4.657 4.556 -0.000 0.000 0.300 513 H C 2.218 177.576 175.328 0.049 0.000 1.090 513 H CA 1.228 57.300 56.048 0.040 0.000 1.327 513 H CB -0.530 29.226 29.762 -0.009 0.000 1.383 513 H HN 0.357 nan 8.280 nan 0.000 0.508 514 I N 0.685 121.338 120.570 0.139 0.000 2.127 514 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 514 I C 2.867 179.003 176.117 0.031 0.000 1.075 514 I CA 1.427 62.764 61.300 0.061 0.000 1.334 514 I CB -0.148 37.889 38.000 0.061 0.000 1.040 514 I HN 0.073 nan 8.210 nan 0.000 0.405 515 R N 0.338 120.853 120.500 0.026 0.000 2.083 515 R HA -0.275 4.065 4.340 -0.000 0.000 0.237 515 R C 2.347 178.666 176.300 0.031 0.000 1.137 515 R CA 1.996 58.099 56.100 0.004 0.000 0.951 515 R CB -0.776 29.522 30.300 -0.003 0.000 0.851 515 R HN 0.411 nan 8.270 nan 0.000 0.434 516 H N -0.116 118.943 119.070 -0.018 0.000 2.265 516 H HA -0.118 4.438 4.556 -0.000 0.000 0.295 516 H C 1.896 177.224 175.328 0.001 0.000 1.084 516 H CA 2.815 58.864 56.048 0.000 0.000 1.261 516 H CB -0.247 29.531 29.762 0.027 0.000 1.360 516 H HN 0.207 nan 8.280 nan 0.000 0.487 517 M N -0.968 118.609 119.600 -0.040 0.000 2.108 517 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 517 M C 2.672 178.903 176.300 -0.115 0.000 1.066 517 M CA 1.852 57.094 55.300 -0.096 0.000 1.107 517 M CB -0.375 32.201 32.600 -0.041 0.000 1.356 517 M HN 0.307 nan 8.290 nan 0.000 0.406 518 S N 0.610 116.246 115.700 -0.106 0.000 2.353 518 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 518 S C 1.434 175.960 174.600 -0.124 0.000 1.035 518 S CA 2.063 60.176 58.200 -0.146 0.000 1.025 518 S CB -0.452 62.645 63.200 -0.171 0.000 0.902 518 S HN 0.525 nan 8.310 nan 0.000 0.440 519 N N 0.608 119.245 118.700 -0.106 0.000 2.061 519 N HA -0.123 4.617 4.740 -0.000 0.000 0.193 519 N C 1.857 177.312 175.510 -0.092 0.000 1.030 519 N CA 1.508 54.510 53.050 -0.080 0.000 0.856 519 N CB -0.084 38.369 38.487 -0.056 0.000 1.023 519 N HN 0.261 nan 8.380 nan 0.000 0.424 520 K N 0.434 120.729 120.400 -0.176 0.000 2.057 520 K HA -0.041 4.279 4.320 -0.000 0.000 0.207 520 K C 2.171 178.763 176.600 -0.014 0.000 1.049 520 K CA 1.173 57.385 56.287 -0.126 0.000 0.931 520 K CB -0.974 31.397 32.500 -0.215 0.000 0.714 520 K HN 0.289 nan 8.250 nan 0.000 0.440 521 G N 1.345 110.135 108.800 -0.017 0.000 2.440 521 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.218 521 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.218 521 G C 1.635 176.564 174.900 0.050 0.000 1.154 521 G CA 0.873 46.000 45.100 0.046 0.000 0.767 521 G HN 0.197 nan 8.290 nan 0.000 0.552 522 M N -0.117 119.492 119.600 0.014 0.000 2.117 522 M HA -0.015 4.465 4.480 -0.000 0.000 0.262 522 M C 2.401 178.780 176.300 0.132 0.000 1.065 522 M CA 1.365 56.707 55.300 0.070 0.000 1.114 522 M CB -0.363 32.275 32.600 0.063 0.000 1.361 522 M HN 0.282 nan 8.290 nan 0.000 0.408 523 E N -0.020 120.245 120.200 0.108 0.000 2.049 523 E HA -0.279 4.070 4.350 -0.000 0.000 0.198 523 E C 1.957 178.650 176.600 0.156 0.000 1.007 523 E CA 1.704 58.172 56.400 0.113 0.000 0.809 523 E CB -0.221 29.517 29.700 0.064 0.000 0.749 523 E HN 0.564 nan 8.360 nan 0.000 0.450 524 H N -0.538 118.557 119.070 0.042 0.000 2.353 524 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 524 H C 2.106 177.482 175.328 0.080 0.000 1.090 524 H CA 1.035 57.110 56.048 0.045 0.000 1.327 524 H CB 0.146 29.928 29.762 0.034 0.000 1.383 524 H HN 0.120 nan 8.280 nan 0.000 0.508 525 L N 0.404 121.619 121.223 -0.012 0.000 1.994 525 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 525 L C 2.474 179.419 176.870 0.125 0.000 1.071 525 L CA 1.561 56.380 54.840 -0.035 0.000 0.745 525 L CB -1.306 40.784 42.059 0.052 0.000 0.892 525 L HN 0.400 nan 8.230 nan 0.000 0.431 526 Y N -0.038 120.281 120.300 0.032 0.000 2.352 526 Y HA -0.191 4.359 4.550 -0.000 0.000 0.292 526 Y C 2.790 178.716 175.900 0.043 0.000 1.136 526 Y CA 0.853 58.979 58.100 0.043 0.000 1.227 526 Y CB -0.678 37.814 38.460 0.054 0.000 0.991 526 Y HN 0.411 nan 8.280 nan 0.000 0.545 527 S N 0.045 115.791 115.700 0.076 0.000 2.353 527 S HA -0.294 4.176 4.470 -0.000 0.000 0.222 527 S C 2.036 176.669 174.600 0.055 0.000 1.035 527 S CA 1.652 59.849 58.200 -0.005 0.000 1.025 527 S CB -0.675 62.553 63.200 0.045 0.000 0.902 527 S HN 0.500 nan 8.310 nan 0.000 0.440 528 M N 1.913 121.566 119.600 0.090 0.000 2.882 528 M HA 0.116 4.596 4.480 -0.000 0.000 0.276 528 M C 1.321 177.671 176.300 0.083 0.000 1.060 528 M CA 2.432 57.775 55.300 0.071 0.000 1.072 528 M CB -1.191 31.424 32.600 0.027 0.000 1.214 528 M HN 0.842 nan 8.290 nan 0.000 0.521 537 Y N 2.056 122.339 120.300 -0.029 0.000 2.081 537 Y HA -0.262 4.288 4.550 -0.000 0.000 0.280 537 Y C 1.921 177.818 175.900 -0.004 0.000 1.163 537 Y CA 2.780 60.877 58.100 -0.003 0.000 1.135 537 Y CB -0.054 38.407 38.460 0.002 0.000 0.970 537 Y HN 0.467 nan 8.280 nan 0.000 0.498 538 D N -0.131 120.399 120.400 0.218 0.000 2.183 538 D HA -0.157 4.483 4.640 -0.000 0.000 0.203 538 D C 2.194 178.497 176.300 0.005 0.000 0.969 538 D CA 1.016 55.092 54.000 0.126 0.000 0.842 538 D CB -0.667 40.218 40.800 0.142 0.000 0.957 538 D HN 0.381 nan 8.370 nan 0.000 0.484 539 L N 1.443 122.655 121.223 -0.018 0.000 1.997 539 L HA -0.198 4.141 4.340 -0.000 0.000 0.216 539 L C 2.274 179.096 176.870 -0.080 0.000 1.074 539 L CA 1.581 56.388 54.840 -0.056 0.000 0.763 539 L CB -0.834 41.171 42.059 -0.090 0.000 0.890 539 L HN -0.014 nan 8.230 nan 0.000 0.434 540 L N -1.691 119.462 121.223 -0.117 0.000 2.093 540 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 540 L C 2.438 179.239 176.870 -0.115 0.000 1.085 540 L CA 0.508 55.275 54.840 -0.122 0.000 0.755 540 L CB -0.836 41.137 42.059 -0.143 0.000 0.904 540 L HN 0.332 nan 8.230 nan 0.000 0.435 541 L N 0.184 121.317 121.223 -0.149 0.000 2.013 541 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 541 L C 2.613 179.454 176.870 -0.048 0.000 1.073 541 L CA 1.891 56.669 54.840 -0.104 0.000 0.753 541 L CB -0.878 41.146 42.059 -0.059 0.000 0.890 541 L HN 0.220 nan 8.230 nan 0.000 0.432 542 E N -0.734 119.445 120.200 -0.034 0.000 2.051 542 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 542 E C 2.269 178.843 176.600 -0.044 0.000 0.991 542 E CA 1.489 57.874 56.400 -0.025 0.000 0.799 542 E CB -0.334 29.359 29.700 -0.012 0.000 0.748 542 E HN 0.519 nan 8.360 nan 0.000 0.449 543 M N 0.063 119.633 119.600 -0.049 0.000 2.108 543 M HA -0.171 4.309 4.480 -0.000 0.000 0.261 543 M C 2.499 178.760 176.300 -0.066 0.000 1.066 543 M CA 1.261 56.528 55.300 -0.055 0.000 1.107 543 M CB -0.523 32.046 32.600 -0.051 0.000 1.356 543 M HN 0.096 nan 8.290 nan 0.000 0.406 544 L N -0.488 120.701 121.223 -0.056 0.000 2.156 544 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 544 L C 2.089 178.947 176.870 -0.020 0.000 1.095 544 L CA 0.761 55.579 54.840 -0.036 0.000 0.770 544 L CB -0.447 41.591 42.059 -0.035 0.000 0.914 544 L HN 0.238 nan 8.230 nan 0.000 0.439 545 D N 0.135 120.511 120.400 -0.041 0.000 2.075 545 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 545 D C 2.204 178.460 176.300 -0.073 0.000 0.985 545 D CA 1.591 55.565 54.000 -0.043 0.000 0.834 545 D CB -0.001 40.779 40.800 -0.034 0.000 0.987 545 D HN 0.246 nan 8.370 nan 0.000 0.452 546 A N 0.352 123.101 122.820 -0.119 0.000 1.978 546 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 546 A C 2.064 179.359 177.584 -0.482 0.000 1.170 546 A CA 1.748 53.640 52.037 -0.242 0.000 0.636 546 A CB -1.066 17.793 19.000 -0.235 0.000 0.810 546 A HN 0.474 nan 8.150 nan 0.000 0.448 547 H N -0.430 118.349 119.070 -0.485 0.000 2.460 547 H HA -0.196 4.360 4.556 -0.000 0.000 0.297 547 H C 2.250 177.478 175.328 -0.167 0.000 1.103 547 H CA 1.789 57.617 56.048 -0.367 0.000 1.292 547 H CB 0.153 29.821 29.762 -0.156 0.000 1.376 547 H HN 0.539 nan 8.280 nan 0.000 0.531 548 R N 0.268 120.683 120.500 -0.142 0.000 2.313 548 R HA 0.286 4.626 4.340 -0.000 0.000 0.199 548 R C 1.660 177.905 176.300 -0.092 0.000 0.958 548 R CA 0.899 56.929 56.100 -0.118 0.000 1.047 548 R CB -1.079 29.188 30.300 -0.055 0.000 0.955 548 R HN 0.327 nan 8.270 nan 0.000 0.481 549 L N -0.519 120.650 121.223 -0.089 0.000 3.122 549 L HA 0.489 4.828 4.340 -0.000 0.000 0.274 549 L C 0.416 177.345 176.870 0.098 0.000 1.222 549 L CA -0.536 54.297 54.840 -0.011 0.000 1.028 549 L CB -1.034 41.024 42.059 -0.001 0.000 1.386 549 L HN 0.657 nan 8.230 nan 0.000 0.578 550 H N -0.185 118.836 119.070 -0.082 0.000 2.483 550 H HA 0.775 5.331 4.556 -0.000 0.000 0.338 550 H C 0.399 175.676 175.328 -0.084 0.000 1.152 550 H CA -0.115 55.888 56.048 -0.075 0.000 1.264 550 H CB 2.122 31.837 29.762 -0.079 0.000 1.510 550 H HN 0.599 nan 8.280 nan 0.000 0.530 551 A N 0.000 122.835 122.820 0.026 0.000 2.254 551 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 551 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 551 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 551 A HN 0.000 nan 8.150 nan 0.000 0.486