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 2nny_1_B DATA FIRST_RESID 308 DATA SEQUENCE VRDRADLNKD KPVIPAAALA GYTGSGPIQL WQFLLELLTD KSSQSFISWT DATA SEQUENCE GDGWEFKLSD PDEVARRWGK RKNKPKMNYE KLSRGLRYYY DKNIIHKTAG DATA SEQUENCE KRYVYRFVSD LQSLLGYTPE ELHAMLDVK 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 308 V HA 0.000 nan 4.120 nan 0.000 0.244 308 V C 0.000 176.095 176.094 0.001 0.000 1.182 308 V CA 0.000 62.301 62.300 0.001 0.000 1.235 308 V CB 0.000 31.823 31.823 0.001 0.000 1.184 309 R N 0.878 121.379 120.500 0.002 0.000 2.161 309 R HA 0.106 4.447 4.340 0.001 0.000 0.213 309 R C 1.147 177.448 176.300 0.002 0.000 1.055 309 R CA 1.965 58.066 56.100 0.002 0.000 0.996 309 R CB -0.498 29.803 30.300 0.002 0.000 0.901 309 R HN 0.392 nan 8.270 nan 0.000 0.456 310 D N 1.301 121.702 120.400 0.002 0.000 2.636 310 D HA -0.067 4.574 4.640 0.001 0.000 0.256 310 D C 0.153 176.454 176.300 0.002 0.000 1.280 310 D CA 0.166 54.167 54.000 0.002 0.000 0.910 310 D CB 0.011 40.812 40.800 0.001 0.000 1.045 310 D HN 0.228 nan 8.370 nan 0.000 0.472 311 R N 0.105 120.607 120.500 0.002 0.000 2.552 311 R HA 0.187 4.528 4.340 0.001 0.000 0.314 311 R C -0.093 176.209 176.300 0.003 0.000 1.041 311 R CA -0.333 55.769 56.100 0.003 0.000 1.076 311 R CB -0.543 29.759 30.300 0.002 0.000 1.290 311 R HN -0.075 nan 8.270 nan 0.000 0.563 312 A N 1.410 124.232 122.820 0.003 0.000 2.958 312 A HA 0.209 4.530 4.320 0.001 0.000 0.247 312 A C -1.080 176.506 177.584 0.005 0.000 1.679 312 A CA -0.231 51.808 52.037 0.004 0.000 1.345 312 A CB -0.500 18.502 19.000 0.004 0.000 1.013 312 A HN 0.262 nan 8.150 nan 0.000 0.641 313 D N 0.304 120.707 120.400 0.005 0.000 2.420 313 D HA 0.533 5.174 4.640 0.001 0.000 0.255 313 D C -0.658 175.646 176.300 0.007 0.000 1.185 313 D CA -0.069 53.934 54.000 0.006 0.000 0.904 313 D CB 1.171 41.973 40.800 0.004 0.000 1.102 313 D HN 0.140 nan 8.370 nan 0.000 0.534 314 L N 1.688 122.916 121.223 0.009 0.000 2.331 314 L HA 0.568 4.909 4.340 0.001 0.000 0.268 314 L C 0.361 177.238 176.870 0.013 0.000 1.015 314 L CA -0.636 54.210 54.840 0.010 0.000 0.807 314 L CB 1.019 43.084 42.059 0.009 0.000 1.293 314 L HN 0.157 nan 8.230 nan 0.000 0.451 315 N N -1.017 117.691 118.700 0.014 0.000 2.595 315 N HA 0.120 4.861 4.740 0.001 0.000 0.291 315 N C -0.491 175.027 175.510 0.014 0.000 1.706 315 N CA -0.378 52.682 53.050 0.017 0.000 0.867 315 N CB 0.522 39.022 38.487 0.020 0.000 1.414 315 N HN 0.575 nan 8.380 nan 0.000 0.492 316 K N -0.759 119.648 120.400 0.011 0.000 2.633 316 K HA 0.159 4.480 4.320 0.001 0.000 0.283 316 K C -0.638 175.967 176.600 0.009 0.000 1.081 316 K CA 0.206 56.499 56.287 0.010 0.000 0.923 316 K CB 0.189 32.695 32.500 0.010 0.000 1.110 316 K HN -0.192 nan 8.250 nan 0.000 0.480 317 D N 1.063 121.468 120.400 0.008 0.000 2.631 317 D HA 0.252 4.892 4.640 0.001 0.000 0.227 317 D C -0.826 175.479 176.300 0.008 0.000 1.146 317 D CA 0.137 54.141 54.000 0.007 0.000 1.009 317 D CB 0.245 41.050 40.800 0.009 0.000 1.057 317 D HN 0.229 nan 8.370 nan 0.000 0.509 318 K N 1.081 121.483 120.400 0.004 0.000 2.502 318 K HA 0.436 4.757 4.320 0.001 0.000 0.257 318 K C -2.709 173.886 176.600 -0.007 0.000 0.938 318 K CA -2.013 54.275 56.287 0.003 0.000 0.819 318 K CB 1.847 34.350 32.500 0.005 0.000 1.333 318 K HN -0.077 nan 8.250 nan 0.000 0.434 319 P HA -0.021 nan 4.420 nan 0.000 0.264 319 P C 0.941 178.217 177.300 -0.040 0.000 1.183 319 P CA -0.101 62.981 63.100 -0.031 0.000 0.763 319 P CB 0.530 32.206 31.700 -0.040 0.000 0.807 320 V N 3.528 123.405 119.914 -0.061 0.000 2.626 320 V HA -0.114 4.007 4.120 0.001 0.000 0.252 320 V C 1.185 177.201 176.094 -0.131 0.000 1.067 320 V CA 1.558 63.794 62.300 -0.108 0.000 1.081 320 V CB -0.611 31.096 31.823 -0.193 0.000 0.686 320 V HN 0.509 nan 8.190 nan 0.000 0.468 321 I N 0.839 121.348 120.570 -0.102 0.000 2.641 321 I HA 0.303 4.474 4.170 0.001 0.000 0.275 321 I C -2.824 173.256 176.117 -0.062 0.000 1.129 321 I CA -1.597 59.655 61.300 -0.081 0.000 1.094 321 I CB 2.004 39.953 38.000 -0.086 0.000 1.232 321 I HN 0.083 nan 8.210 nan 0.000 0.503 322 P HA 0.132 nan 4.420 nan 0.000 0.271 322 P C 0.699 177.976 177.300 -0.039 0.000 1.216 322 P CA 0.047 63.128 63.100 -0.032 0.000 0.771 322 P CB 1.335 33.030 31.700 -0.009 0.000 0.864 323 A N 4.002 126.795 122.820 -0.044 0.000 1.902 323 A HA -0.151 4.169 4.320 0.001 0.000 0.217 323 A C 2.104 179.670 177.584 -0.030 0.000 1.181 323 A CA 2.108 54.108 52.037 -0.062 0.000 0.623 323 A CB -1.601 17.394 19.000 -0.008 0.000 0.818 323 A HN 0.540 nan 8.150 nan 0.000 0.443 324 A N -0.046 122.780 122.820 0.010 0.000 1.883 324 A HA 0.102 4.422 4.320 0.001 0.000 0.217 324 A C 2.531 180.128 177.584 0.022 0.000 1.186 324 A CA 2.353 54.402 52.037 0.020 0.000 0.624 324 A CB -1.098 17.920 19.000 0.029 0.000 0.822 324 A HN 1.093 nan 8.150 nan 0.000 0.444 325 A N -0.628 122.206 122.820 0.024 0.000 1.898 325 A HA 0.005 4.325 4.320 0.001 0.000 0.216 325 A C 2.127 179.758 177.584 0.078 0.000 1.181 325 A CA 1.717 53.780 52.037 0.044 0.000 0.620 325 A CB -0.630 18.387 19.000 0.028 0.000 0.819 325 A HN 0.801 nan 8.150 nan 0.000 0.442 326 L N -0.035 121.217 121.223 0.049 0.000 2.042 326 L HA -0.087 4.254 4.340 0.001 0.000 0.210 326 L C 2.559 179.484 176.870 0.091 0.000 1.076 326 L CA 2.345 57.239 54.840 0.090 0.000 0.749 326 L CB -0.962 41.090 42.059 -0.012 0.000 0.893 326 L HN 0.328 nan 8.230 nan 0.000 0.432 327 A N -0.495 122.333 122.820 0.014 0.000 1.902 327 A HA -0.021 4.300 4.320 0.001 0.000 0.217 327 A C 2.349 179.954 177.584 0.035 0.000 1.181 327 A CA 1.458 53.498 52.037 0.003 0.000 0.623 327 A CB -1.565 17.424 19.000 -0.017 0.000 0.818 327 A HN 0.539 nan 8.150 nan 0.000 0.443 328 G N -1.602 107.232 108.800 0.058 0.000 2.418 328 G HA2 -0.272 3.689 3.960 0.001 0.000 0.217 328 G HA3 -0.272 3.689 3.960 0.001 0.000 0.217 328 G C 1.544 176.504 174.900 0.101 0.000 1.158 328 G CA 1.271 46.410 45.100 0.066 0.000 0.771 328 G HN 0.597 nan 8.290 nan 0.000 0.545 329 Y N 2.710 123.019 120.300 0.014 0.000 2.224 329 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 329 Y C 2.784 178.700 175.900 0.027 0.000 1.146 329 Y CA 2.075 60.188 58.100 0.022 0.000 1.182 329 Y CB -0.393 38.083 38.460 0.027 0.000 0.983 329 Y HN 0.252 nan 8.280 nan 0.000 0.524 330 T N -3.351 111.090 114.554 -0.188 0.000 3.022 330 T HA 0.292 4.642 4.350 0.001 0.000 0.250 330 T C 1.448 176.079 174.700 -0.116 0.000 1.060 330 T CA 0.283 62.224 62.100 -0.265 0.000 1.013 330 T CB -0.504 68.289 68.868 -0.125 0.000 0.982 330 T HN 0.607 nan 8.240 nan 0.000 0.508 331 G N 2.311 111.080 108.800 -0.052 0.000 2.371 331 G HA2 -0.270 3.691 3.960 0.001 0.000 0.299 331 G HA3 -0.270 3.691 3.960 0.001 0.000 0.299 331 G C 0.641 175.535 174.900 -0.009 0.000 1.014 331 G CA 0.487 45.574 45.100 -0.022 0.000 1.097 331 G HN 1.014 nan 8.290 nan 0.000 0.512 332 S N -0.745 114.958 115.700 0.006 0.000 2.605 332 S HA 0.531 5.002 4.470 0.001 0.000 0.217 332 S C 1.674 176.295 174.600 0.035 0.000 0.958 332 S CA 0.723 58.943 58.200 0.032 0.000 0.919 332 S CB 0.494 63.733 63.200 0.064 0.000 0.780 332 S HN 2.492 nan 8.310 nan 0.000 0.507 333 G N 1.806 110.619 108.800 0.021 0.000 2.660 333 G HA2 -0.094 3.866 3.960 0.001 0.000 0.215 333 G HA3 -0.094 3.866 3.960 0.001 0.000 0.215 333 G C -2.896 172.016 174.900 0.021 0.000 1.345 333 G CA -0.774 44.339 45.100 0.022 0.000 0.877 333 G HN 0.427 nan 8.290 nan 0.000 0.549 334 P HA 0.254 nan 4.420 nan 0.000 0.267 334 P C 0.870 178.192 177.300 0.037 0.000 1.195 334 P CA -0.215 62.898 63.100 0.022 0.000 0.773 334 P CB 0.333 32.042 31.700 0.015 0.000 0.837 335 I N 1.954 122.552 120.570 0.046 0.000 2.821 335 I HA -0.131 4.039 4.170 0.001 0.000 0.294 335 I C 0.245 176.447 176.117 0.141 0.000 1.210 335 I CA 0.516 61.856 61.300 0.066 0.000 1.430 335 I CB 0.207 38.285 38.000 0.129 0.000 1.356 335 I HN 0.365 nan 8.210 nan 0.000 0.563 336 Q N 5.260 125.079 119.800 0.032 0.000 2.193 336 Q HA 0.152 4.493 4.340 0.001 0.000 0.246 336 Q C 0.663 176.691 176.000 0.046 0.000 0.959 336 Q CA -0.838 55.032 55.803 0.111 0.000 0.904 336 Q CB 1.801 30.569 28.738 0.049 0.000 1.238 336 Q HN 0.713 nan 8.270 nan 0.000 0.469 337 L N 2.067 123.357 121.223 0.112 0.000 2.042 337 L HA -0.178 4.162 4.340 0.001 0.000 0.210 337 L C 1.806 178.632 176.870 -0.073 0.000 1.076 337 L CA 1.887 56.523 54.840 -0.340 0.000 0.749 337 L CB -0.549 41.377 42.059 -0.221 0.000 0.893 337 L HN 0.860 nan 8.230 nan 0.000 0.432 338 W N -0.780 120.604 121.300 0.141 0.000 2.425 338 W HA -0.133 4.528 4.660 0.001 0.000 0.277 338 W C 1.732 178.273 176.519 0.037 0.000 1.231 338 W CA 0.729 58.147 57.345 0.121 0.000 1.248 338 W CB -1.031 28.424 29.460 -0.008 0.000 1.117 338 W HN 0.340 nan 8.180 nan 0.000 0.568 339 Q N 0.030 119.334 119.800 -0.826 0.000 2.137 339 Q HA -0.123 4.218 4.340 0.001 0.000 0.198 339 Q C 2.183 178.001 176.000 -0.304 0.000 0.960 339 Q CA 1.588 56.897 55.803 -0.824 0.000 0.847 339 Q CB -0.601 27.600 28.738 -0.894 0.000 0.915 339 Q HN 0.234 nan 8.270 nan 0.000 0.448 340 F N 1.463 121.220 119.950 -0.322 0.000 2.102 340 F HA -0.195 4.332 4.527 0.000 0.000 0.298 340 F C 1.694 177.393 175.800 -0.169 0.000 1.105 340 F CA 1.363 59.239 58.000 -0.207 0.000 1.239 340 F CB -0.166 38.614 39.000 -0.366 0.000 0.991 340 F HN -0.047 nan 8.300 nan 0.000 0.474 341 L N -0.468 120.590 121.223 -0.274 0.000 2.141 341 L HA -0.181 4.160 4.340 0.001 0.000 0.209 341 L C 2.374 179.068 176.870 -0.293 0.000 1.094 341 L CA 0.533 55.177 54.840 -0.327 0.000 0.763 341 L CB -0.784 41.138 42.059 -0.229 0.000 0.908 341 L HN 0.278 nan 8.230 nan 0.000 0.437 342 L N 0.514 121.638 121.223 -0.165 0.000 2.017 342 L HA -0.229 4.111 4.340 0.001 0.000 0.208 342 L C 2.541 179.316 176.870 -0.158 0.000 1.073 342 L CA 1.948 56.713 54.840 -0.126 0.000 0.745 342 L CB -0.610 41.365 42.059 -0.139 0.000 0.894 342 L HN 0.321 nan 8.230 nan 0.000 0.432 343 E N -0.467 119.601 120.200 -0.219 0.000 2.049 343 E HA -0.259 4.092 4.350 0.001 0.000 0.198 343 E C 2.197 178.669 176.600 -0.214 0.000 1.007 343 E CA 2.020 58.302 56.400 -0.196 0.000 0.809 343 E CB -0.379 29.199 29.700 -0.204 0.000 0.749 343 E HN 0.580 nan 8.360 nan 0.000 0.450 344 L N 0.558 121.579 121.223 -0.336 0.000 2.127 344 L HA -0.196 4.144 4.340 0.001 0.000 0.211 344 L C 2.667 179.406 176.870 -0.218 0.000 1.089 344 L CA 0.845 55.538 54.840 -0.245 0.000 0.757 344 L CB -0.458 41.460 42.059 -0.236 0.000 0.899 344 L HN 0.292 nan 8.230 nan 0.000 0.434 345 L N -0.331 120.728 121.223 -0.273 0.000 2.291 345 L HA -0.096 4.244 4.340 0.001 0.000 0.214 345 L C 1.952 178.800 176.870 -0.036 0.000 1.120 345 L CA 1.311 55.943 54.840 -0.348 0.000 0.799 345 L CB -0.526 41.068 42.059 -0.776 0.000 0.925 345 L HN 0.407 nan 8.230 nan 0.000 0.446 346 T N -4.673 109.889 114.554 0.014 0.000 3.264 346 T HA 0.132 4.482 4.350 0.001 0.000 0.257 346 T C -0.114 174.585 174.700 -0.002 0.000 0.976 346 T CA -0.497 61.645 62.100 0.070 0.000 0.908 346 T CB -0.163 68.721 68.868 0.026 0.000 1.082 346 T HN -0.055 nan 8.240 nan 0.000 0.567 347 D N 0.868 121.250 120.400 -0.030 0.000 2.473 347 D HA 0.331 4.971 4.640 0.001 0.000 0.253 347 D C 0.999 177.271 176.300 -0.047 0.000 1.233 347 D CA -0.655 53.322 54.000 -0.038 0.000 0.908 347 D CB 1.939 42.711 40.800 -0.047 0.000 1.170 347 D HN -0.034 nan 8.370 nan 0.000 0.558 348 K N 1.807 122.193 120.400 -0.023 0.000 2.097 348 K HA -0.231 4.090 4.320 0.001 0.000 0.214 348 K C 1.509 178.076 176.600 -0.055 0.000 1.052 348 K CA 2.411 58.683 56.287 -0.026 0.000 0.932 348 K CB -0.370 32.126 32.500 -0.008 0.000 0.716 348 K HN 0.354 nan 8.250 nan 0.000 0.455 349 S N -1.286 114.389 115.700 -0.043 0.000 2.547 349 S HA -0.012 4.458 4.470 0.001 0.000 0.235 349 S C 1.489 176.025 174.600 -0.107 0.000 0.980 349 S CA 1.032 59.208 58.200 -0.040 0.000 0.941 349 S CB -0.049 63.157 63.200 0.010 0.000 0.763 349 S HN 0.233 nan 8.310 nan 0.000 0.532 350 S N 1.306 116.870 115.700 -0.225 0.000 2.540 350 S HA 0.173 4.643 4.470 0.001 0.000 0.218 350 S C 1.261 175.345 174.600 -0.860 0.000 0.977 350 S CA -0.404 57.411 58.200 -0.642 0.000 0.918 350 S CB -0.030 62.920 63.200 -0.416 0.000 0.806 350 S HN 0.576 nan 8.310 nan 0.000 0.496 351 Q N 1.437 120.985 119.800 -0.420 0.000 2.591 351 Q HA -0.042 4.298 4.340 0.001 0.000 0.219 351 Q C 1.543 177.370 176.000 -0.288 0.000 0.981 351 Q CA 0.969 56.593 55.803 -0.298 0.000 0.945 351 Q CB -0.412 28.247 28.738 -0.133 0.000 0.985 351 Q HN 0.653 nan 8.270 nan 0.000 0.542 352 S N -0.551 114.899 115.700 -0.415 0.000 2.492 352 S HA -0.004 4.467 4.470 0.001 0.000 0.218 352 S C 1.361 175.912 174.600 -0.083 0.000 1.016 352 S CA -0.099 57.992 58.200 -0.183 0.000 0.916 352 S CB -0.170 63.000 63.200 -0.050 0.000 0.791 352 S HN 0.522 nan 8.310 nan 0.000 0.513 353 F N 0.331 120.279 119.950 -0.004 0.000 2.727 353 F HA 0.624 5.151 4.527 0.001 0.000 0.302 353 F C 0.222 176.017 175.800 -0.009 0.000 1.107 353 F CA -1.144 56.850 58.000 -0.009 0.000 1.277 353 F CB 0.413 39.409 39.000 -0.007 0.000 1.079 353 F HN 0.127 nan 8.300 nan 0.000 0.594 354 I N 1.395 121.900 120.570 -0.108 0.000 2.692 354 I HA 0.604 4.774 4.170 0.001 0.000 0.293 354 I C -1.350 174.672 176.117 -0.157 0.000 1.200 354 I CA -0.502 60.784 61.300 -0.024 0.000 1.036 354 I CB 2.025 40.067 38.000 0.071 0.000 1.258 354 I HN 0.201 nan 8.210 nan 0.000 0.421 355 S N 3.601 119.249 115.700 -0.086 0.000 2.587 355 S HA 0.499 4.969 4.470 0.001 0.000 0.269 355 S C -1.724 172.868 174.600 -0.014 0.000 1.154 355 S CA -0.943 57.186 58.200 -0.119 0.000 0.824 355 S CB 0.584 63.767 63.200 -0.029 0.000 1.118 355 S HN 0.617 nan 8.310 nan 0.000 0.462 356 W N 1.455 122.854 121.300 0.165 0.000 2.216 356 W HA 0.395 5.055 4.660 0.000 0.000 0.326 356 W C 1.914 178.503 176.519 0.117 0.000 1.319 356 W CA 0.304 57.780 57.345 0.219 0.000 1.213 356 W CB 0.704 30.341 29.460 0.295 0.000 1.171 356 W HN 0.956 nan 8.180 nan 0.000 0.557 357 T N -1.034 113.736 114.554 0.360 0.000 3.113 357 T HA 0.243 4.593 4.350 0.001 0.000 0.256 357 T C 1.508 176.263 174.700 0.091 0.000 1.131 357 T CA 0.530 62.736 62.100 0.176 0.000 1.074 357 T CB -0.150 68.801 68.868 0.138 0.000 0.944 357 T HN 1.106 nan 8.240 nan 0.000 0.516 358 G N 1.250 110.093 108.800 0.072 0.000 2.194 358 G HA2 -0.210 3.750 3.960 0.001 0.000 0.236 358 G HA3 -0.210 3.750 3.960 0.001 0.000 0.236 358 G C -0.189 174.687 174.900 -0.040 0.000 0.987 358 G CA 0.022 45.019 45.100 -0.172 0.000 0.635 358 G HN 0.771 nan 8.290 nan 0.000 0.520 359 D N 0.649 121.101 120.400 0.087 0.000 2.454 359 D HA 0.560 5.200 4.640 0.001 0.000 0.225 359 D C 1.372 177.763 176.300 0.151 0.000 1.081 359 D CA 1.185 55.241 54.000 0.094 0.000 0.864 359 D CB 0.195 41.043 40.800 0.081 0.000 1.040 359 D HN 1.317 nan 8.370 nan 0.000 0.517 360 G N 3.627 112.483 108.800 0.093 0.000 2.651 360 G HA2 -0.344 3.617 3.960 0.001 0.000 0.315 360 G HA3 -0.344 3.617 3.960 0.001 0.000 0.315 360 G C 0.448 175.333 174.900 -0.024 0.000 1.258 360 G CA 0.555 45.668 45.100 0.022 0.000 1.002 360 G HN 0.564 nan 8.290 nan 0.000 0.551 361 W N 2.108 123.573 121.300 0.276 0.000 3.151 361 W HA 0.558 5.219 4.660 0.001 0.000 0.424 361 W C 0.944 177.889 176.519 0.710 0.000 1.012 361 W CA -0.091 57.577 57.345 0.538 0.000 2.018 361 W CB 0.346 30.150 29.460 0.573 0.000 1.087 361 W HN 0.524 nan 8.180 nan 0.000 0.740 362 E N 1.871 122.460 120.200 0.649 0.000 2.290 362 E HA 0.216 4.567 4.350 0.001 0.000 0.277 362 E C -0.532 176.388 176.600 0.533 0.000 1.035 362 E CA -0.469 56.201 56.400 0.449 0.000 0.873 362 E CB 0.436 30.283 29.700 0.245 0.000 1.029 362 E HN 0.079 nan 8.360 nan 0.000 0.419 363 F N 2.283 122.372 119.950 0.232 0.000 2.598 363 F HA 0.649 5.176 4.527 0.001 0.000 0.327 363 F C -0.788 175.070 175.800 0.097 0.000 1.057 363 F CA -1.313 56.748 58.000 0.103 0.000 0.957 363 F CB 1.071 39.990 39.000 -0.134 0.000 1.278 363 F HN 0.148 nan 8.300 nan 0.000 0.484 364 K N 1.687 122.197 120.400 0.182 0.000 2.427 364 K HA 0.607 4.928 4.320 0.001 0.000 0.252 364 K C -2.003 174.715 176.600 0.197 0.000 0.931 364 K CA -0.857 55.502 56.287 0.119 0.000 0.793 364 K CB 1.856 34.411 32.500 0.093 0.000 1.211 364 K HN 0.757 nan 8.250 nan 0.000 0.426 365 L N 4.058 125.407 121.223 0.211 0.000 2.352 365 L HA 0.164 4.505 4.340 0.001 0.000 0.272 365 L C 1.156 178.061 176.870 0.058 0.000 1.109 365 L CA 0.288 55.216 54.840 0.147 0.000 0.952 365 L CB 0.790 42.913 42.059 0.107 0.000 1.314 365 L HN 0.803 nan 8.230 nan 0.000 0.427 366 S N -0.299 115.449 115.700 0.080 0.000 2.447 366 S HA -0.048 4.423 4.470 0.001 0.000 0.233 366 S C 0.772 175.378 174.600 0.008 0.000 1.006 366 S CA 0.633 58.873 58.200 0.067 0.000 0.957 366 S CB 0.047 63.286 63.200 0.065 0.000 0.773 366 S HN 0.591 nan 8.310 nan 0.000 0.507 367 D N 1.102 121.500 120.400 -0.003 0.000 2.517 367 D HA 0.349 4.989 4.640 0.001 0.000 0.263 367 D C -2.456 173.762 176.300 -0.136 0.000 1.233 367 D CA -2.062 51.906 54.000 -0.054 0.000 0.849 367 D CB 1.462 42.305 40.800 0.070 0.000 1.261 367 D HN -0.064 nan 8.370 nan 0.000 0.516 368 P HA -0.138 nan 4.420 nan 0.000 0.216 368 P C 0.903 178.099 177.300 -0.175 0.000 1.154 368 P CA 1.089 63.914 63.100 -0.457 0.000 0.865 368 P CB 0.431 31.412 31.700 -1.198 0.000 0.789 369 D N -0.737 119.567 120.400 -0.159 0.000 2.144 369 D HA -0.178 4.463 4.640 0.001 0.000 0.199 369 D C 1.925 178.192 176.300 -0.054 0.000 0.984 369 D CA 1.117 55.083 54.000 -0.057 0.000 0.834 369 D CB -0.488 40.279 40.800 -0.055 0.000 0.955 369 D HN 0.238 nan 8.370 nan 0.000 0.465 370 E N 0.955 121.093 120.200 -0.103 0.000 2.106 370 E HA -0.100 4.251 4.350 0.001 0.000 0.192 370 E C 2.076 178.552 176.600 -0.206 0.000 0.984 370 E CA 0.502 56.778 56.400 -0.207 0.000 0.806 370 E CB -0.116 29.381 29.700 -0.340 0.000 0.750 370 E HN 0.040 nan 8.360 nan 0.000 0.458 371 V N 0.982 120.851 119.914 -0.075 0.000 2.295 371 V HA -0.246 3.874 4.120 0.001 0.000 0.246 371 V C 2.428 178.633 176.094 0.184 0.000 1.049 371 V CA 1.869 64.226 62.300 0.095 0.000 1.024 371 V CB -1.163 30.764 31.823 0.174 0.000 0.648 371 V HN 0.426 nan 8.190 nan 0.000 0.447 372 A N -0.245 122.666 122.820 0.152 0.000 1.877 372 A HA -0.241 4.079 4.320 0.001 0.000 0.216 372 A C 2.419 180.081 177.584 0.130 0.000 1.186 372 A CA 1.969 54.123 52.037 0.196 0.000 0.620 372 A CB -0.598 18.508 19.000 0.177 0.000 0.822 372 A HN 0.438 nan 8.150 nan 0.000 0.443 373 R N -0.830 119.699 120.500 0.048 0.000 2.094 373 R HA -0.190 4.151 4.340 0.001 0.000 0.239 373 R C 2.515 178.823 176.300 0.014 0.000 1.137 373 R CA 2.117 58.219 56.100 0.003 0.000 0.943 373 R CB -0.290 29.987 30.300 -0.038 0.000 0.850 373 R HN 0.501 nan 8.270 nan 0.000 0.433 374 R N -0.549 119.979 120.500 0.046 0.000 2.081 374 R HA -0.181 4.159 4.340 0.001 0.000 0.235 374 R C 2.040 178.415 176.300 0.125 0.000 1.131 374 R CA 1.800 57.978 56.100 0.129 0.000 0.960 374 R CB -0.437 29.997 30.300 0.223 0.000 0.856 374 R HN 0.493 nan 8.270 nan 0.000 0.436 375 W N 0.658 121.826 121.300 -0.220 0.000 2.335 375 W HA -0.177 4.483 4.660 0.001 0.000 0.311 375 W C 1.796 178.083 176.519 -0.386 0.000 1.213 375 W CA 1.143 58.092 57.345 -0.660 0.000 1.274 375 W CB -0.272 28.935 29.460 -0.422 0.000 1.148 375 W HN 0.238 nan 8.180 nan 0.000 0.498 376 G N 0.707 109.394 108.800 -0.187 0.000 2.440 376 G HA2 -0.373 3.587 3.960 0.001 0.000 0.218 376 G HA3 -0.373 3.587 3.960 0.001 0.000 0.218 376 G C 1.420 176.163 174.900 -0.262 0.000 1.154 376 G CA 1.352 46.279 45.100 -0.288 0.000 0.767 376 G HN 0.308 nan 8.290 nan 0.000 0.552 377 K N 0.095 120.401 120.400 -0.156 0.000 2.148 377 K HA -0.024 4.297 4.320 0.001 0.000 0.204 377 K C 2.478 178.998 176.600 -0.134 0.000 1.050 377 K CA 0.957 57.176 56.287 -0.112 0.000 0.942 377 K CB -0.063 32.412 32.500 -0.042 0.000 0.724 377 K HN 0.165 nan 8.250 nan 0.000 0.446 378 R N 1.173 121.565 120.500 -0.180 0.000 2.092 378 R HA 0.007 4.348 4.340 0.001 0.000 0.231 378 R C 0.972 177.110 176.300 -0.270 0.000 1.119 378 R CA 1.711 57.715 56.100 -0.160 0.000 0.970 378 R CB 0.101 30.332 30.300 -0.116 0.000 0.864 378 R HN 0.057 nan 8.270 nan 0.000 0.440 379 K N -0.014 120.099 120.400 -0.478 0.000 2.397 379 K HA 0.193 4.513 4.320 0.001 0.000 0.202 379 K C -0.648 175.761 176.600 -0.318 0.000 1.022 379 K CA 0.267 56.281 56.287 -0.455 0.000 1.141 379 K CB 0.161 32.220 32.500 -0.734 0.000 0.857 379 K HN 0.307 nan 8.250 nan 0.000 0.514 380 N N 2.107 120.655 118.700 -0.253 0.000 2.727 380 N HA -0.139 4.602 4.740 0.001 0.000 0.251 380 N C -1.327 174.073 175.510 -0.183 0.000 1.040 380 N CA 0.400 53.342 53.050 -0.179 0.000 0.712 380 N CB -0.302 38.105 38.487 -0.134 0.000 0.912 380 N HN 0.003 nan 8.380 nan 0.000 0.545 381 K N -0.019 120.250 120.400 -0.219 0.000 2.753 381 K HA 0.205 4.526 4.320 0.001 0.000 0.185 381 K C -1.801 174.709 176.600 -0.150 0.000 1.071 381 K CA -1.509 54.664 56.287 -0.190 0.000 0.999 381 K CB 1.354 33.703 32.500 -0.252 0.000 1.244 381 K HN 0.060 nan 8.250 nan 0.000 0.594 382 P HA -0.170 nan 4.420 nan 0.000 0.218 382 P C 0.314 177.576 177.300 -0.062 0.000 1.146 382 P CA 1.099 64.152 63.100 -0.079 0.000 0.813 382 P CB 0.384 32.046 31.700 -0.063 0.000 0.778 383 K N -1.283 119.080 120.400 -0.062 0.000 2.458 383 K HA 0.120 4.440 4.320 0.001 0.000 0.194 383 K C 0.954 177.532 176.600 -0.037 0.000 1.024 383 K CA -0.397 55.865 56.287 -0.043 0.000 1.108 383 K CB -0.340 32.137 32.500 -0.039 0.000 0.846 383 K HN 0.109 nan 8.250 nan 0.000 0.518 384 M N 2.877 122.446 119.600 -0.051 0.000 2.239 384 M HA 0.006 4.487 4.480 0.001 0.000 0.348 384 M C -0.432 175.879 176.300 0.018 0.000 1.239 384 M CA -0.123 55.160 55.300 -0.029 0.000 1.114 384 M CB 0.148 32.705 32.600 -0.071 0.000 1.641 384 M HN 0.176 nan 8.290 nan 0.000 0.453 385 N N 3.035 121.765 118.700 0.049 0.000 2.732 385 N HA 0.184 4.924 4.740 0.001 0.000 0.259 385 N C -0.273 175.313 175.510 0.128 0.000 1.402 385 N CA -0.759 52.340 53.050 0.082 0.000 0.829 385 N CB -0.024 38.500 38.487 0.062 0.000 1.495 385 N HN 0.601 nan 8.380 nan 0.000 0.511 386 Y N 0.047 120.363 120.300 0.027 0.000 2.207 386 Y HA -0.081 4.470 4.550 0.001 0.000 0.287 386 Y C 1.945 177.871 175.900 0.043 0.000 1.156 386 Y CA 1.966 60.085 58.100 0.032 0.000 1.182 386 Y CB -0.019 38.441 38.460 0.000 0.000 0.979 386 Y HN 0.702 nan 8.280 nan 0.000 0.521 387 E N 0.548 120.743 120.200 -0.008 0.000 2.114 387 E HA -0.274 4.076 4.350 0.001 0.000 0.199 387 E C 1.925 178.436 176.600 -0.150 0.000 1.008 387 E CA 2.057 58.404 56.400 -0.087 0.000 0.810 387 E CB -0.051 29.653 29.700 0.007 0.000 0.739 387 E HN 0.579 nan 8.360 nan 0.000 0.456 388 K N -0.005 120.344 120.400 -0.085 0.000 2.166 388 K HA 0.030 4.350 4.320 0.001 0.000 0.201 388 K C 2.353 178.913 176.600 -0.067 0.000 1.052 388 K CA 0.202 56.450 56.287 -0.064 0.000 0.969 388 K CB -0.070 32.421 32.500 -0.015 0.000 0.761 388 K HN 0.099 nan 8.250 nan 0.000 0.459 389 L N 1.611 122.811 121.223 -0.039 0.000 2.046 389 L HA -0.201 4.139 4.340 0.001 0.000 0.208 389 L C 2.309 179.069 176.870 -0.183 0.000 1.077 389 L CA 1.836 56.676 54.840 0.000 0.000 0.747 389 L CB -0.363 41.753 42.059 0.096 0.000 0.896 389 L HN 0.186 nan 8.230 nan 0.000 0.432 390 S N -0.838 114.630 115.700 -0.388 0.000 2.507 390 S HA -0.198 4.272 4.470 0.001 0.000 0.235 390 S C 1.990 176.402 174.600 -0.315 0.000 0.988 390 S CA 0.815 58.755 58.200 -0.432 0.000 0.944 390 S CB -0.339 62.428 63.200 -0.722 0.000 0.762 390 S HN 0.485 nan 8.310 nan 0.000 0.526 391 R N 1.775 122.114 120.500 -0.268 0.000 2.073 391 R HA 0.182 4.522 4.340 0.001 0.000 0.229 391 R C 2.422 178.532 176.300 -0.317 0.000 1.120 391 R CA 1.640 57.569 56.100 -0.285 0.000 0.967 391 R CB -1.437 28.747 30.300 -0.193 0.000 0.862 391 R HN 0.434 nan 8.270 nan 0.000 0.436 392 G N 0.717 109.400 108.800 -0.194 0.000 2.440 392 G HA2 -0.218 3.743 3.960 0.001 0.000 0.218 392 G HA3 -0.218 3.743 3.960 0.001 0.000 0.218 392 G C 1.432 176.031 174.900 -0.503 0.000 1.154 392 G CA 0.926 45.914 45.100 -0.187 0.000 0.767 392 G HN 0.304 nan 8.290 nan 0.000 0.552 393 L N -0.300 120.643 121.223 -0.466 0.000 2.046 393 L HA -0.064 4.277 4.340 0.001 0.000 0.208 393 L C 3.170 179.701 176.870 -0.566 0.000 1.077 393 L CA 1.010 55.571 54.840 -0.465 0.000 0.747 393 L CB -0.345 41.490 42.059 -0.373 0.000 0.896 393 L HN 0.181 nan 8.230 nan 0.000 0.432 394 R N -1.061 119.038 120.500 -0.668 0.000 2.152 394 R HA -0.179 4.161 4.340 0.001 0.000 0.232 394 R C 1.985 177.788 176.300 -0.828 0.000 1.117 394 R CA 1.165 56.612 56.100 -1.089 0.000 0.981 394 R CB -0.280 29.621 30.300 -0.665 0.000 0.870 394 R HN 0.292 nan 8.270 nan 0.000 0.451 395 Y N -1.134 118.887 120.300 -0.465 0.000 2.616 395 Y HA -0.118 4.433 4.550 0.001 0.000 0.296 395 Y C 1.223 177.064 175.900 -0.098 0.000 1.154 395 Y CA 0.448 58.397 58.100 -0.252 0.000 1.325 395 Y CB -0.024 38.305 38.460 -0.218 0.000 1.007 395 Y HN 0.046 nan 8.280 nan 0.000 0.542 396 Y N -2.702 117.574 120.300 -0.040 0.000 2.517 396 Y HA -0.090 4.460 4.550 0.001 0.000 0.281 396 Y C 1.648 177.660 175.900 0.187 0.000 1.125 396 Y CA -0.374 57.768 58.100 0.070 0.000 1.283 396 Y CB -0.777 37.736 38.460 0.088 0.000 1.042 396 Y HN 0.109 nan 8.280 nan 0.000 0.547 397 Y N -0.087 120.351 120.300 0.231 0.000 2.145 397 Y HA -0.217 4.333 4.550 0.001 0.000 0.286 397 Y C 2.241 178.219 175.900 0.130 0.000 1.145 397 Y CA 1.092 59.280 58.100 0.148 0.000 1.148 397 Y CB -1.021 37.489 38.460 0.083 0.000 0.981 397 Y HN 0.093 nan 8.280 nan 0.000 0.507 398 D N -0.370 120.200 120.400 0.283 0.000 2.347 398 D HA -0.053 4.587 4.640 0.001 0.000 0.215 398 D C 1.417 177.812 176.300 0.158 0.000 0.976 398 D CA 0.703 54.818 54.000 0.192 0.000 0.884 398 D CB 0.007 40.905 40.800 0.163 0.000 0.915 398 D HN 0.216 nan 8.370 nan 0.000 0.526 399 K N -0.074 120.437 120.400 0.185 0.000 2.404 399 K HA 0.092 4.412 4.320 0.001 0.000 0.194 399 K C -0.009 176.642 176.600 0.085 0.000 1.023 399 K CA -0.026 56.341 56.287 0.133 0.000 1.094 399 K CB 0.328 32.933 32.500 0.174 0.000 0.841 399 K HN 0.019 nan 8.250 nan 0.000 0.523 400 N N 0.861 119.635 118.700 0.124 0.000 2.754 400 N HA -0.211 4.529 4.740 0.001 0.000 0.248 400 N C 0.331 175.846 175.510 0.009 0.000 1.093 400 N CA 0.723 53.824 53.050 0.084 0.000 0.699 400 N CB -1.482 37.031 38.487 0.043 0.000 1.016 400 N HN 0.321 nan 8.380 nan 0.000 0.552 401 I N -0.647 119.920 120.570 -0.006 0.000 3.616 401 I HA 0.215 4.385 4.170 0.001 0.000 0.296 401 I C 0.824 176.930 176.117 -0.019 0.000 1.226 401 I CA 0.648 61.828 61.300 -0.201 0.000 1.394 401 I CB 0.393 38.048 38.000 -0.574 0.000 1.171 401 I HN 0.053 nan 8.210 nan 0.000 0.442 402 I N -0.456 120.228 120.570 0.190 0.000 2.769 402 I HA 0.284 4.454 4.170 0.001 0.000 0.298 402 I C -0.851 175.505 176.117 0.399 0.000 1.128 402 I CA -0.664 60.833 61.300 0.328 0.000 1.031 402 I CB 2.873 41.120 38.000 0.411 0.000 1.235 402 I HN -0.006 nan 8.210 nan 0.000 0.423 403 H N 5.035 124.223 119.070 0.197 0.000 2.572 403 H HA 0.423 4.980 4.556 0.001 0.000 0.359 403 H C -1.326 173.989 175.328 -0.021 0.000 1.134 403 H CA -0.933 55.123 56.048 0.014 0.000 1.187 403 H CB 2.215 31.974 29.762 -0.006 0.000 1.597 403 H HN 0.402 nan 8.280 nan 0.000 0.524 404 K N 2.848 122.785 120.400 -0.772 0.000 2.248 404 K HA 0.180 4.500 4.320 0.001 0.000 0.281 404 K C -0.720 175.622 176.600 -0.431 0.000 1.054 404 K CA -0.359 55.605 56.287 -0.539 0.000 0.903 404 K CB 0.620 32.798 32.500 -0.537 0.000 1.077 404 K HN 0.471 nan 8.250 nan 0.000 0.474 405 T N 3.403 117.810 114.554 -0.245 0.000 2.799 405 T HA 0.285 4.635 4.350 0.001 0.000 0.296 405 T C -0.144 174.456 174.700 -0.168 0.000 0.947 405 T CA -0.202 61.837 62.100 -0.103 0.000 1.141 405 T CB 0.697 69.504 68.868 -0.102 0.000 0.891 405 T HN 0.665 nan 8.240 nan 0.000 0.533 406 A N 2.697 125.457 122.820 -0.101 0.000 2.401 406 A HA 0.601 4.921 4.320 0.001 0.000 0.259 406 A C 1.483 179.009 177.584 -0.097 0.000 1.103 406 A CA 0.060 52.030 52.037 -0.112 0.000 0.789 406 A CB -0.360 18.596 19.000 -0.075 0.000 1.035 406 A HN 1.499 nan 8.150 nan 0.000 0.491 407 G N 1.244 109.979 108.800 -0.109 0.000 2.143 407 G HA2 -0.205 3.755 3.960 0.001 0.000 0.249 407 G HA3 -0.205 3.755 3.960 0.001 0.000 0.249 407 G C 0.007 174.838 174.900 -0.114 0.000 0.981 407 G CA 0.665 45.707 45.100 -0.097 0.000 0.665 407 G HN 0.827 nan 8.290 nan 0.000 0.528 408 K N 0.546 120.855 120.400 -0.152 0.000 2.656 408 K HA 0.325 4.646 4.320 0.001 0.000 0.241 408 K C 0.370 176.823 176.600 -0.244 0.000 0.967 408 K CA -0.912 55.276 56.287 -0.165 0.000 0.946 408 K CB 1.472 33.895 32.500 -0.128 0.000 1.164 408 K HN 0.211 nan 8.250 nan 0.000 0.459 409 R N 1.785 122.097 120.500 -0.313 0.000 2.494 409 R HA -0.108 4.233 4.340 0.001 0.000 0.291 409 R C -0.274 175.711 176.300 -0.525 0.000 0.953 409 R CA 1.026 56.768 56.100 -0.597 0.000 1.098 409 R CB -0.175 29.636 30.300 -0.814 0.000 0.911 409 R HN 0.705 nan 8.270 nan 0.000 0.407 410 Y N -1.564 118.700 120.300 -0.061 0.000 4.409 410 Y HA -0.259 4.292 4.550 0.001 0.000 0.228 410 Y C -0.233 175.627 175.900 -0.066 0.000 1.108 410 Y CA -0.299 57.806 58.100 0.008 0.000 1.955 410 Y CB -1.794 36.643 38.460 -0.038 0.000 1.615 410 Y HN 0.271 nan 8.280 nan 0.000 0.665 411 V N 0.630 120.415 119.914 -0.214 0.000 2.370 411 V HA 0.532 4.652 4.120 0.001 0.000 0.283 411 V C -0.151 175.589 176.094 -0.590 0.000 1.023 411 V CA -0.792 61.335 62.300 -0.288 0.000 0.857 411 V CB 1.019 32.726 31.823 -0.193 0.000 0.985 411 V HN 0.148 nan 8.190 nan 0.000 0.443 412 Y N 2.862 122.796 120.300 -0.610 0.000 2.634 412 Y HA 0.763 5.313 4.550 0.001 0.000 0.340 412 Y C 0.160 175.698 175.900 -0.603 0.000 1.058 412 Y CA -1.099 56.645 58.100 -0.593 0.000 1.081 412 Y CB 1.984 40.050 38.460 -0.657 0.000 1.295 412 Y HN 0.476 nan 8.280 nan 0.000 0.487 413 R N 1.064 121.566 120.500 0.003 0.000 2.564 413 R HA 0.456 4.796 4.340 0.001 0.000 0.284 413 R C -2.049 174.424 176.300 0.288 0.000 1.031 413 R CA -0.681 55.540 56.100 0.202 0.000 0.904 413 R CB 0.946 31.390 30.300 0.240 0.000 1.199 413 R HN 0.551 nan 8.270 nan 0.000 0.443 414 F N 3.708 123.961 119.950 0.504 0.000 2.495 414 F HA 0.064 4.592 4.527 0.001 0.000 0.365 414 F C 1.495 177.327 175.800 0.052 0.000 1.090 414 F CA 0.020 58.144 58.000 0.207 0.000 1.235 414 F CB 1.392 40.433 39.000 0.068 0.000 1.119 414 F HN 0.385 nan 8.300 nan 0.000 0.562 415 V N -1.028 118.977 119.914 0.151 0.000 3.432 415 V HA 0.197 4.318 4.120 0.001 0.000 0.298 415 V C 0.515 176.567 176.094 -0.070 0.000 1.464 415 V CA 0.043 62.373 62.300 0.049 0.000 1.046 415 V CB -0.596 31.280 31.823 0.089 0.000 0.887 415 V HN 0.596 nan 8.190 nan 0.000 0.441 416 S N 0.679 116.274 115.700 -0.175 0.000 2.593 416 S HA 0.302 4.773 4.470 0.001 0.000 0.269 416 S C 0.022 174.459 174.600 -0.272 0.000 1.334 416 S CA 0.091 58.142 58.200 -0.248 0.000 1.015 416 S CB 1.076 64.024 63.200 -0.419 0.000 0.912 416 S HN 0.419 nan 8.310 nan 0.000 0.541 417 D N 0.989 121.264 120.400 -0.210 0.000 2.498 417 D HA 0.135 4.775 4.640 0.001 0.000 0.229 417 D C 0.874 177.017 176.300 -0.262 0.000 1.188 417 D CA -0.056 53.831 54.000 -0.188 0.000 1.028 417 D CB -0.732 40.015 40.800 -0.089 0.000 1.087 417 D HN 0.572 nan 8.370 nan 0.000 0.510 418 L N 1.920 122.837 121.223 -0.510 0.000 2.131 418 L HA -0.172 4.169 4.340 0.001 0.000 0.210 418 L C 2.355 179.073 176.870 -0.253 0.000 1.092 418 L CA 0.908 55.379 54.840 -0.616 0.000 0.759 418 L CB -0.197 41.009 42.059 -1.422 0.000 0.903 418 L HN 0.469 nan 8.230 nan 0.000 0.435 419 Q N 0.002 119.785 119.800 -0.029 0.000 2.096 419 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 419 Q C 2.136 178.208 176.000 0.120 0.000 0.982 419 Q CA 2.118 58.066 55.803 0.241 0.000 0.850 419 Q CB 0.029 28.948 28.738 0.302 0.000 0.901 419 Q HN 0.533 nan 8.270 nan 0.000 0.422 420 S N -0.815 114.916 115.700 0.052 0.000 2.593 420 S HA -0.017 4.454 4.470 0.001 0.000 0.217 420 S C 1.432 176.067 174.600 0.058 0.000 0.966 420 S CA 0.220 58.447 58.200 0.046 0.000 0.914 420 S CB 0.320 63.535 63.200 0.025 0.000 0.776 420 S HN 0.434 nan 8.310 nan 0.000 0.523 421 L N -0.077 121.180 121.223 0.057 0.000 2.425 421 L HA 0.530 4.870 4.340 0.001 0.000 0.215 421 L C 1.590 178.564 176.870 0.174 0.000 1.065 421 L CA 0.980 55.888 54.840 0.113 0.000 0.842 421 L CB -0.086 42.012 42.059 0.064 0.000 1.033 421 L HN 0.298 nan 8.230 nan 0.000 0.474 422 L N -1.027 120.287 121.223 0.151 0.000 2.556 422 L HA 0.412 4.752 4.340 0.001 0.000 0.226 422 L C 1.732 178.741 176.870 0.232 0.000 1.089 422 L CA 0.656 55.628 54.840 0.220 0.000 0.864 422 L CB -0.348 41.875 42.059 0.274 0.000 1.067 422 L HN 0.425 nan 8.230 nan 0.000 0.477 423 G N -0.460 108.420 108.800 0.135 0.000 2.267 423 G HA2 -0.336 3.625 3.960 0.001 0.000 0.257 423 G HA3 -0.336 3.625 3.960 0.001 0.000 0.257 423 G C 0.171 175.043 174.900 -0.046 0.000 0.998 423 G CA 0.212 45.313 45.100 0.002 0.000 0.620 423 G HN 0.256 nan 8.290 nan 0.000 0.529 424 Y N 0.834 121.168 120.300 0.057 0.000 2.340 424 Y HA 0.645 5.196 4.550 0.000 0.000 0.327 424 Y C 1.206 177.127 175.900 0.035 0.000 1.321 424 Y CA 0.300 58.416 58.100 0.026 0.000 1.433 424 Y CB 1.098 39.565 38.460 0.012 0.000 1.373 424 Y HN 0.058 nan 8.280 nan 0.000 0.538 425 T N 1.800 116.408 114.554 0.091 0.000 2.908 425 T HA 0.234 4.585 4.350 0.001 0.000 0.290 425 T C -2.075 172.356 174.700 -0.448 0.000 1.034 425 T CA -1.474 60.572 62.100 -0.089 0.000 1.010 425 T CB 1.787 70.606 68.868 -0.083 0.000 1.068 425 T HN 0.303 nan 8.240 nan 0.000 0.481 426 P HA -0.115 nan 4.420 nan 0.000 0.216 426 P C 1.083 177.729 177.300 -1.090 0.000 1.153 426 P CA 1.154 63.466 63.100 -1.313 0.000 0.858 426 P CB 0.290 31.348 31.700 -1.069 0.000 0.789 427 E N -0.171 119.740 120.200 -0.482 0.000 2.031 427 E HA -0.193 4.157 4.350 0.001 0.000 0.193 427 E C 1.961 178.450 176.600 -0.186 0.000 0.994 427 E CA 1.363 57.641 56.400 -0.203 0.000 0.800 427 E CB -0.878 28.765 29.700 -0.096 0.000 0.752 427 E HN 0.418 nan 8.360 nan 0.000 0.447 428 E N 0.188 120.287 120.200 -0.168 0.000 2.058 428 E HA -0.210 4.140 4.350 0.001 0.000 0.194 428 E C 2.016 178.557 176.600 -0.098 0.000 0.997 428 E CA 0.917 57.274 56.400 -0.071 0.000 0.801 428 E CB -0.215 29.495 29.700 0.018 0.000 0.746 428 E HN 0.063 nan 8.360 nan 0.000 0.450 429 L N 0.875 121.948 121.223 -0.251 0.000 2.083 429 L HA -0.177 4.163 4.340 0.001 0.000 0.209 429 L C 2.219 178.931 176.870 -0.263 0.000 1.083 429 L CA 1.696 56.347 54.840 -0.315 0.000 0.752 429 L CB -0.581 41.136 42.059 -0.569 0.000 0.899 429 L HN 0.212 nan 8.230 nan 0.000 0.433 430 H N -1.237 117.637 119.070 -0.326 0.000 2.421 430 H HA 0.024 4.580 4.556 0.001 0.000 0.298 430 H C 2.103 177.363 175.328 -0.113 0.000 1.087 430 H CA 1.147 57.052 56.048 -0.238 0.000 1.330 430 H CB -0.279 29.335 29.762 -0.246 0.000 1.388 430 H HN 0.384 nan 8.280 nan 0.000 0.526 431 A N 0.813 123.645 122.820 0.020 0.000 1.874 431 A HA -0.078 4.243 4.320 0.001 0.000 0.214 431 A C 2.475 180.067 177.584 0.014 0.000 1.189 431 A CA 1.048 53.093 52.037 0.013 0.000 0.615 431 A CB -0.537 18.464 19.000 0.001 0.000 0.830 431 A HN 0.246 nan 8.150 nan 0.000 0.443 432 M N -0.536 119.069 119.600 0.009 0.000 2.435 432 M HA -0.010 4.470 4.480 0.001 0.000 0.262 432 M C 0.027 176.340 176.300 0.022 0.000 1.065 432 M CA 0.864 56.175 55.300 0.017 0.000 1.076 432 M CB -0.515 32.093 32.600 0.013 0.000 1.403 432 M HN 0.281 nan 8.290 nan 0.000 0.454 433 L N -1.514 119.729 121.223 0.034 0.000 2.235 433 L HA 0.381 4.722 4.340 0.001 0.000 0.260 433 L C -0.849 176.050 176.870 0.050 0.000 1.025 433 L CA -0.946 53.927 54.840 0.056 0.000 0.836 433 L CB 1.355 43.484 42.059 0.115 0.000 1.395 433 L HN -0.194 nan 8.230 nan 0.000 0.443 434 D N 0.922 121.351 120.400 0.048 0.000 2.551 434 D HA 0.377 5.017 4.640 0.001 0.000 0.294 434 D C -0.638 175.679 176.300 0.029 0.000 1.201 434 D CA 0.039 54.056 54.000 0.028 0.000 0.941 434 D CB 0.971 41.781 40.800 0.015 0.000 0.995 434 D HN 0.269 nan 8.370 nan 0.000 0.502 435 V N -1.524 118.405 119.914 0.026 0.000 3.113 435 V HA 0.806 4.927 4.120 0.001 0.000 0.316 435 V C -0.070 175.947 176.094 -0.129 0.000 1.125 435 V CA -0.791 61.503 62.300 -0.009 0.000 1.026 435 V CB 2.340 34.212 31.823 0.081 0.000 1.080 435 V HN 0.257 nan 8.190 nan 0.000 0.444 436 K N 0.000 120.307 120.400 -0.156 0.000 2.780 436 K HA 0.000 4.320 4.320 0.001 0.000 0.191 436 K CA 0.000 56.175 56.287 -0.186 0.000 0.838 436 K CB 0.000 32.422 32.500 -0.131 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543