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_A 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 0.000 176.094 176.094 0.001 0.000 1.182 308 V CA 0.000 62.300 62.300 0.000 0.000 1.235 308 V CB 0.000 31.823 31.823 0.000 0.000 1.184 309 R N 1.625 122.125 120.500 0.001 0.000 2.055 309 R HA 0.040 4.385 4.340 0.009 0.000 0.228 309 R C 0.990 177.291 176.300 0.001 0.000 1.143 309 R CA 1.965 58.066 56.100 0.001 0.000 0.945 309 R CB -0.400 29.900 30.300 0.001 0.000 0.841 309 R HN 0.659 nan 8.270 nan 0.000 0.429 310 D N 1.998 122.398 120.400 0.001 0.000 2.512 310 D HA -0.073 4.573 4.640 0.009 0.000 0.283 310 D C -0.648 175.652 176.300 0.001 0.000 1.456 310 D CA 0.491 54.492 54.000 0.001 0.000 1.224 310 D CB -0.129 40.671 40.800 0.000 0.000 1.140 310 D HN 0.201 nan 8.370 nan 0.000 0.553 311 R N 1.435 121.935 120.500 0.001 0.000 2.297 311 R HA 0.588 4.934 4.340 0.009 0.000 0.308 311 R C -0.144 176.158 176.300 0.002 0.000 1.029 311 R CA -0.621 55.480 56.100 0.002 0.000 0.929 311 R CB 1.641 31.942 30.300 0.002 0.000 1.046 311 R HN 0.220 nan 8.270 nan 0.000 0.461 312 A N 2.871 125.692 122.820 0.002 0.000 2.709 312 A HA 0.176 4.501 4.320 0.009 0.000 0.332 312 A C -0.877 176.710 177.584 0.004 0.000 1.241 312 A CA -0.928 51.111 52.037 0.003 0.000 0.782 312 A CB 0.073 19.075 19.000 0.003 0.000 1.109 312 A HN 0.791 nan 8.150 nan 0.000 0.472 313 D N 2.349 122.752 120.400 0.004 0.000 2.741 313 D HA 0.334 4.979 4.640 0.009 0.000 0.233 313 D C 0.700 177.004 176.300 0.005 0.000 1.160 313 D CA -0.575 53.427 54.000 0.004 0.000 1.003 313 D CB 0.026 40.828 40.800 0.003 0.000 1.064 313 D HN 0.355 nan 8.370 nan 0.000 0.503 314 L N 0.639 121.867 121.223 0.007 0.000 6.012 314 L HA -0.424 3.921 4.340 0.009 0.000 0.053 314 L C 0.925 177.801 176.870 0.011 0.000 1.922 314 L CA 2.233 57.080 54.840 0.011 0.000 1.822 314 L CB -1.263 40.802 42.059 0.010 0.000 2.570 314 L HN 0.541 nan 8.230 nan 0.000 0.949 315 N N -2.037 116.669 118.700 0.011 0.000 2.129 315 N HA 0.152 4.898 4.740 0.009 0.000 0.224 315 N C 0.741 176.255 175.510 0.007 0.000 1.039 315 N CA 0.643 53.700 53.050 0.011 0.000 1.101 315 N CB 0.288 38.782 38.487 0.012 0.000 1.401 315 N HN 0.475 nan 8.380 nan 0.000 0.582 316 K N -1.812 118.591 120.400 0.004 0.000 1.635 316 K HA 0.009 4.334 4.320 0.009 0.000 0.283 316 K C -1.930 174.670 176.600 0.001 0.000 0.706 316 K CA -0.400 55.889 56.287 0.003 0.000 0.370 316 K CB 0.097 32.601 32.500 0.006 0.000 2.543 316 K HN 0.134 nan 8.250 nan 0.000 0.893 317 D N 1.641 122.043 120.400 0.002 0.000 2.739 317 D HA 0.333 4.978 4.640 0.009 0.000 0.335 317 D C -1.593 174.709 176.300 0.002 0.000 1.216 317 D CA 0.004 54.004 54.000 0.001 0.000 0.808 317 D CB 0.402 41.203 40.800 0.003 0.000 1.121 317 D HN 0.306 nan 8.370 nan 0.000 0.499 318 K N 0.608 121.009 120.400 0.000 0.000 2.477 318 K HA 0.505 4.830 4.320 0.009 0.000 0.255 318 K C -2.728 173.869 176.600 -0.005 0.000 0.952 318 K CA -1.963 54.325 56.287 0.002 0.000 0.826 318 K CB 1.988 34.492 32.500 0.007 0.000 1.331 318 K HN -0.106 nan 8.250 nan 0.000 0.437 319 P HA -0.105 nan 4.420 nan 0.000 0.260 319 P C 0.726 178.019 177.300 -0.012 0.000 1.172 319 P CA 0.041 63.131 63.100 -0.017 0.000 0.760 319 P CB 0.451 32.137 31.700 -0.022 0.000 0.773 320 V N 4.569 124.467 119.914 -0.027 0.000 2.287 320 V HA -0.198 3.928 4.120 0.009 0.000 0.248 320 V C 1.315 177.411 176.094 0.004 0.000 1.053 320 V CA 1.686 63.961 62.300 -0.042 0.000 1.027 320 V CB -0.624 31.116 31.823 -0.139 0.000 0.646 320 V HN 0.507 nan 8.190 nan 0.000 0.447 321 I N 2.864 123.441 120.570 0.011 0.000 2.503 321 I HA 0.275 4.451 4.170 0.009 0.000 0.277 321 I C -2.433 173.697 176.117 0.022 0.000 1.078 321 I CA -1.744 59.587 61.300 0.051 0.000 1.184 321 I CB 1.485 39.535 38.000 0.084 0.000 1.353 321 I HN 0.179 nan 8.210 nan 0.000 0.490 322 P HA 0.102 nan 4.420 nan 0.000 0.271 322 P C 0.559 177.867 177.300 0.013 0.000 1.218 322 P CA -0.062 63.045 63.100 0.012 0.000 0.780 322 P CB 1.973 33.686 31.700 0.022 0.000 0.901 323 A N 3.751 126.575 122.820 0.006 0.000 1.898 323 A HA -0.082 4.243 4.320 0.009 0.000 0.216 323 A C 2.284 179.877 177.584 0.015 0.000 1.181 323 A CA 2.042 54.078 52.037 -0.002 0.000 0.620 323 A CB -1.577 17.450 19.000 0.046 0.000 0.819 323 A HN 0.582 nan 8.150 nan 0.000 0.442 324 A N -0.010 122.833 122.820 0.038 0.000 1.883 324 A HA 0.087 4.412 4.320 0.009 0.000 0.217 324 A C 2.524 180.135 177.584 0.044 0.000 1.186 324 A CA 2.402 54.462 52.037 0.039 0.000 0.624 324 A CB -1.086 17.938 19.000 0.041 0.000 0.822 324 A HN 1.075 nan 8.150 nan 0.000 0.444 325 A N -0.707 122.143 122.820 0.049 0.000 1.873 325 A HA 0.016 4.342 4.320 0.009 0.000 0.215 325 A C 2.134 179.786 177.584 0.113 0.000 1.186 325 A CA 1.708 53.786 52.037 0.069 0.000 0.616 325 A CB -0.667 18.364 19.000 0.052 0.000 0.823 325 A HN 0.699 nan 8.150 nan 0.000 0.442 326 L N 0.056 121.337 121.223 0.096 0.000 1.989 326 L HA -0.129 4.216 4.340 0.009 0.000 0.211 326 L C 2.658 179.608 176.870 0.133 0.000 1.071 326 L CA 2.490 57.421 54.840 0.151 0.000 0.749 326 L CB -0.990 41.109 42.059 0.066 0.000 0.890 326 L HN 0.345 nan 8.230 nan 0.000 0.431 327 A N -0.807 122.035 122.820 0.035 0.000 1.972 327 A HA -0.049 4.276 4.320 0.009 0.000 0.219 327 A C 2.300 179.902 177.584 0.030 0.000 1.169 327 A CA 1.510 53.551 52.037 0.006 0.000 0.635 327 A CB -1.471 17.517 19.000 -0.020 0.000 0.810 327 A HN 0.570 nan 8.150 nan 0.000 0.446 328 G N -1.575 107.263 108.800 0.063 0.000 2.394 328 G HA2 -0.195 3.770 3.960 0.009 0.000 0.215 328 G HA3 -0.195 3.770 3.960 0.009 0.000 0.215 328 G C 1.522 176.477 174.900 0.091 0.000 1.165 328 G CA 1.168 46.306 45.100 0.064 0.000 0.784 328 G HN 0.617 nan 8.290 nan 0.000 0.535 329 Y N 2.746 123.055 120.300 0.016 0.000 2.181 329 Y HA -0.165 4.390 4.550 0.009 0.000 0.288 329 Y C 2.799 178.713 175.900 0.025 0.000 1.146 329 Y CA 2.239 60.350 58.100 0.019 0.000 1.164 329 Y CB -0.676 37.796 38.460 0.021 0.000 0.982 329 Y HN 0.219 nan 8.280 nan 0.000 0.515 330 T N -2.632 111.712 114.554 -0.349 0.000 3.129 330 T HA 0.239 4.594 4.350 0.009 0.000 0.251 330 T C 1.525 176.120 174.700 -0.174 0.000 1.117 330 T CA 0.356 62.211 62.100 -0.409 0.000 1.034 330 T CB -0.894 67.836 68.868 -0.229 0.000 0.968 330 T HN 0.766 nan 8.240 nan 0.000 0.526 331 G N 2.073 110.818 108.800 -0.092 0.000 2.395 331 G HA2 -0.296 3.669 3.960 0.009 0.000 0.300 331 G HA3 -0.296 3.669 3.960 0.009 0.000 0.300 331 G C 0.776 175.660 174.900 -0.027 0.000 0.998 331 G CA 0.628 45.702 45.100 -0.044 0.000 1.046 331 G HN 1.068 nan 8.290 nan 0.000 0.513 332 S N -0.955 114.738 115.700 -0.012 0.000 2.593 332 S HA 0.503 4.979 4.470 0.009 0.000 0.217 332 S C 1.671 176.286 174.600 0.025 0.000 0.966 332 S CA 0.818 59.029 58.200 0.019 0.000 0.914 332 S CB 0.405 63.637 63.200 0.054 0.000 0.776 332 S HN 2.478 nan 8.310 nan 0.000 0.523 333 G N 2.033 110.841 108.800 0.012 0.000 2.548 333 G HA2 -0.048 3.917 3.960 0.009 0.000 0.208 333 G HA3 -0.048 3.917 3.960 0.009 0.000 0.208 333 G C -2.913 171.995 174.900 0.012 0.000 1.308 333 G CA -0.614 44.494 45.100 0.014 0.000 0.924 333 G HN 0.426 nan 8.290 nan 0.000 0.540 334 P HA 0.339 nan 4.420 nan 0.000 0.269 334 P C 0.674 177.989 177.300 0.024 0.000 1.215 334 P CA -0.275 62.832 63.100 0.011 0.000 0.780 334 P CB 0.556 32.257 31.700 0.000 0.000 0.898 335 I N 1.211 121.800 120.570 0.031 0.000 2.880 335 I HA -0.130 4.045 4.170 0.009 0.000 0.296 335 I C 0.167 176.357 176.117 0.120 0.000 1.220 335 I CA 0.512 61.842 61.300 0.050 0.000 1.435 335 I CB 0.284 38.346 38.000 0.104 0.000 1.339 335 I HN 0.379 nan 8.210 nan 0.000 0.583 336 Q N 5.140 124.953 119.800 0.022 0.000 2.248 336 Q HA 0.194 4.539 4.340 0.009 0.000 0.263 336 Q C 0.553 176.531 176.000 -0.038 0.000 1.007 336 Q CA -0.853 54.989 55.803 0.064 0.000 0.877 336 Q CB 1.965 30.677 28.738 -0.044 0.000 1.315 336 Q HN 0.698 nan 8.270 nan 0.000 0.454 337 L N 2.179 123.398 121.223 -0.006 0.000 2.013 337 L HA -0.197 4.148 4.340 0.009 0.000 0.212 337 L C 1.793 178.581 176.870 -0.137 0.000 1.073 337 L CA 2.013 56.581 54.840 -0.454 0.000 0.753 337 L CB -0.537 41.334 42.059 -0.313 0.000 0.890 337 L HN 0.878 nan 8.230 nan 0.000 0.432 338 W N -0.822 120.538 121.300 0.100 0.000 2.402 338 W HA -0.151 4.514 4.660 0.008 0.000 0.286 338 W C 1.858 178.452 176.519 0.125 0.000 1.221 338 W CA 0.818 58.215 57.345 0.088 0.000 1.257 338 W CB -1.225 28.215 29.460 -0.033 0.000 1.120 338 W HN 0.329 nan 8.180 nan 0.000 0.551 339 Q N 0.149 119.477 119.800 -0.787 0.000 2.119 339 Q HA -0.155 4.190 4.340 0.009 0.000 0.201 339 Q C 2.208 178.095 176.000 -0.188 0.000 0.972 339 Q CA 1.947 57.338 55.803 -0.687 0.000 0.847 339 Q CB -0.614 27.634 28.738 -0.816 0.000 0.903 339 Q HN 0.280 nan 8.270 nan 0.000 0.433 340 F N 1.127 120.926 119.950 -0.251 0.000 2.075 340 F HA -0.171 4.361 4.527 0.009 0.000 0.297 340 F C 1.708 177.438 175.800 -0.117 0.000 1.113 340 F CA 1.250 59.173 58.000 -0.127 0.000 1.218 340 F CB -0.135 38.769 39.000 -0.161 0.000 0.984 340 F HN -0.049 nan 8.300 nan 0.000 0.472 341 L N -0.240 120.918 121.223 -0.109 0.000 2.131 341 L HA -0.206 4.139 4.340 0.009 0.000 0.210 341 L C 2.384 179.119 176.870 -0.225 0.000 1.092 341 L CA 0.752 55.456 54.840 -0.227 0.000 0.759 341 L CB -0.784 41.138 42.059 -0.229 0.000 0.903 341 L HN 0.297 nan 8.230 nan 0.000 0.435 342 L N 0.241 121.432 121.223 -0.054 0.000 2.093 342 L HA -0.198 4.147 4.340 0.009 0.000 0.208 342 L C 2.481 179.293 176.870 -0.097 0.000 1.085 342 L CA 1.750 56.571 54.840 -0.031 0.000 0.755 342 L CB -0.479 41.589 42.059 0.016 0.000 0.904 342 L HN 0.299 nan 8.230 nan 0.000 0.435 343 E N -0.433 119.673 120.200 -0.157 0.000 2.017 343 E HA -0.235 4.120 4.350 0.009 0.000 0.193 343 E C 2.235 178.718 176.600 -0.196 0.000 0.997 343 E CA 1.663 57.971 56.400 -0.154 0.000 0.804 343 E CB -0.378 29.219 29.700 -0.171 0.000 0.757 343 E HN 0.535 nan 8.360 nan 0.000 0.448 344 L N 0.612 121.637 121.223 -0.329 0.000 2.089 344 L HA -0.238 4.108 4.340 0.009 0.000 0.213 344 L C 2.668 179.390 176.870 -0.246 0.000 1.079 344 L CA 1.034 55.711 54.840 -0.272 0.000 0.758 344 L CB -0.418 41.469 42.059 -0.287 0.000 0.891 344 L HN 0.330 nan 8.230 nan 0.000 0.433 345 L N -0.672 120.378 121.223 -0.289 0.000 2.156 345 L HA -0.103 4.243 4.340 0.009 0.000 0.208 345 L C 2.106 178.938 176.870 -0.064 0.000 1.095 345 L CA 1.382 56.002 54.840 -0.366 0.000 0.770 345 L CB -0.483 41.114 42.059 -0.771 0.000 0.914 345 L HN 0.378 nan 8.230 nan 0.000 0.439 346 T N -4.302 110.258 114.554 0.010 0.000 3.312 346 T HA 0.084 4.440 4.350 0.009 0.000 0.251 346 T C -0.041 174.657 174.700 -0.004 0.000 1.012 346 T CA -0.415 61.727 62.100 0.069 0.000 0.925 346 T CB -0.297 68.599 68.868 0.048 0.000 1.049 346 T HN -0.020 nan 8.240 nan 0.000 0.583 347 D N 0.767 121.143 120.400 -0.040 0.000 2.505 347 D HA 0.330 4.975 4.640 0.009 0.000 0.250 347 D C 0.990 177.253 176.300 -0.062 0.000 1.164 347 D CA -0.747 53.223 54.000 -0.050 0.000 0.870 347 D CB 1.988 42.750 40.800 -0.062 0.000 1.160 347 D HN -0.037 nan 8.370 nan 0.000 0.549 348 K N 2.273 122.650 120.400 -0.038 0.000 2.077 348 K HA -0.253 4.073 4.320 0.009 0.000 0.213 348 K C 1.610 178.170 176.600 -0.066 0.000 1.051 348 K CA 2.561 58.825 56.287 -0.038 0.000 0.929 348 K CB -0.373 32.115 32.500 -0.021 0.000 0.715 348 K HN 0.383 nan 8.250 nan 0.000 0.451 349 S N -0.680 114.986 115.700 -0.057 0.000 2.356 349 S HA -0.121 4.354 4.470 0.009 0.000 0.223 349 S C 2.045 176.559 174.600 -0.144 0.000 1.032 349 S CA 1.474 59.641 58.200 -0.055 0.000 1.005 349 S CB -0.738 62.461 63.200 -0.001 0.000 0.867 349 S HN 0.317 nan 8.310 nan 0.000 0.449 350 S N 2.034 117.601 115.700 -0.222 0.000 2.493 350 S HA -0.085 4.390 4.470 0.009 0.000 0.243 350 S C 1.695 175.734 174.600 -0.934 0.000 0.991 350 S CA 0.838 58.646 58.200 -0.653 0.000 0.957 350 S CB -0.547 62.403 63.200 -0.418 0.000 0.756 350 S HN 0.600 nan 8.310 nan 0.000 0.521 351 Q N 1.023 120.555 119.800 -0.448 0.000 2.522 351 Q HA -0.133 4.212 4.340 0.009 0.000 0.216 351 Q C 2.176 177.998 176.000 -0.297 0.000 0.986 351 Q CA 1.313 56.923 55.803 -0.321 0.000 0.901 351 Q CB -0.340 28.310 28.738 -0.146 0.000 0.954 351 Q HN 0.762 nan 8.270 nan 0.000 0.502 352 S N -0.486 114.995 115.700 -0.364 0.000 2.470 352 S HA -0.044 4.431 4.470 0.009 0.000 0.222 352 S C 1.398 175.953 174.600 -0.075 0.000 1.024 352 S CA 0.057 58.169 58.200 -0.147 0.000 0.931 352 S CB -0.151 63.040 63.200 -0.015 0.000 0.791 352 S HN 0.503 nan 8.310 nan 0.000 0.513 353 F N 0.306 120.250 119.950 -0.009 0.000 2.720 353 F HA 0.633 5.163 4.527 0.005 0.000 0.301 353 F C 0.143 175.935 175.800 -0.015 0.000 1.103 353 F CA -1.260 56.731 58.000 -0.015 0.000 1.291 353 F CB 0.177 39.170 39.000 -0.012 0.000 1.086 353 F HN 0.163 nan 8.300 nan 0.000 0.592 354 I N 1.256 121.705 120.570 -0.200 0.000 2.680 354 I HA 0.567 4.742 4.170 0.009 0.000 0.291 354 I C -1.207 174.800 176.117 -0.182 0.000 1.244 354 I CA -0.436 60.815 61.300 -0.083 0.000 1.042 354 I CB 1.876 39.867 38.000 -0.016 0.000 1.277 354 I HN 0.168 nan 8.210 nan 0.000 0.423 355 S N 3.689 119.340 115.700 -0.082 0.000 2.625 355 S HA 0.590 5.065 4.470 0.009 0.000 0.271 355 S C -1.763 172.854 174.600 0.028 0.000 1.161 355 S CA -0.900 57.250 58.200 -0.083 0.000 0.820 355 S CB 0.851 64.054 63.200 0.006 0.000 1.137 355 S HN 0.590 nan 8.310 nan 0.000 0.470 356 W N 1.223 122.640 121.300 0.195 0.000 2.315 356 W HA 0.438 5.102 4.660 0.008 0.000 0.316 356 W C 1.771 178.387 176.519 0.163 0.000 1.211 356 W CA 0.000 57.510 57.345 0.274 0.000 1.201 356 W CB 1.169 30.854 29.460 0.376 0.000 1.184 356 W HN 0.947 nan 8.180 nan 0.000 0.544 357 T N -1.177 113.616 114.554 0.399 0.000 3.118 357 T HA 0.200 4.555 4.350 0.009 0.000 0.260 357 T C 1.557 176.321 174.700 0.107 0.000 1.139 357 T CA 0.713 62.935 62.100 0.203 0.000 1.085 357 T CB -0.225 68.741 68.868 0.164 0.000 0.934 357 T HN 1.077 nan 8.240 nan 0.000 0.518 358 G N 1.234 110.080 108.800 0.076 0.000 2.234 358 G HA2 -0.237 3.728 3.960 0.009 0.000 0.235 358 G HA3 -0.237 3.728 3.960 0.009 0.000 0.235 358 G C -0.058 174.758 174.900 -0.140 0.000 0.997 358 G CA 0.028 44.986 45.100 -0.237 0.000 0.623 358 G HN 0.701 nan 8.290 nan 0.000 0.514 359 D N 1.205 121.631 120.400 0.043 0.000 2.494 359 D HA 0.534 5.179 4.640 0.009 0.000 0.217 359 D C 1.416 177.800 176.300 0.139 0.000 1.153 359 D CA 1.489 55.530 54.000 0.069 0.000 0.954 359 D CB -0.254 40.590 40.800 0.073 0.000 1.034 359 D HN 1.352 nan 8.370 nan 0.000 0.518 360 G N 3.165 112.019 108.800 0.091 0.000 2.591 360 G HA2 -0.343 3.623 3.960 0.009 0.000 0.298 360 G HA3 -0.343 3.623 3.960 0.009 0.000 0.298 360 G C 0.586 175.469 174.900 -0.028 0.000 1.195 360 G CA 0.331 45.434 45.100 0.005 0.000 0.989 360 G HN 0.536 nan 8.290 nan 0.000 0.551 361 W N 2.306 123.756 121.300 0.251 0.000 3.325 361 W HA 0.529 5.194 4.660 0.009 0.000 0.370 361 W C 1.087 178.046 176.519 0.734 0.000 1.169 361 W CA 0.123 57.738 57.345 0.450 0.000 1.874 361 W CB 0.385 30.116 29.460 0.452 0.000 1.076 361 W HN 0.601 nan 8.180 nan 0.000 0.684 362 E N 2.004 122.622 120.200 0.696 0.000 2.290 362 E HA 0.236 4.591 4.350 0.009 0.000 0.277 362 E C -0.539 176.460 176.600 0.666 0.000 1.035 362 E CA -0.510 56.209 56.400 0.531 0.000 0.873 362 E CB 0.443 30.316 29.700 0.289 0.000 1.029 362 E HN 0.078 nan 8.360 nan 0.000 0.419 363 F N 2.233 122.434 119.950 0.419 0.000 2.611 363 F HA 0.636 5.167 4.527 0.007 0.000 0.324 363 F C -1.051 174.873 175.800 0.207 0.000 1.061 363 F CA -1.293 56.870 58.000 0.272 0.000 0.954 363 F CB 1.240 40.275 39.000 0.058 0.000 1.301 363 F HN 0.242 nan 8.300 nan 0.000 0.482 364 K N 2.137 122.682 120.400 0.242 0.000 2.468 364 K HA 0.561 4.886 4.320 0.009 0.000 0.252 364 K C -1.975 174.766 176.600 0.235 0.000 0.932 364 K CA -0.831 55.559 56.287 0.172 0.000 0.794 364 K CB 1.864 34.446 32.500 0.135 0.000 1.241 364 K HN 0.759 nan 8.250 nan 0.000 0.428 365 L N 4.440 125.812 121.223 0.248 0.000 2.375 365 L HA 0.112 4.457 4.340 0.009 0.000 0.276 365 L C 1.463 178.348 176.870 0.025 0.000 1.162 365 L CA 0.394 55.329 54.840 0.158 0.000 0.991 365 L CB 0.282 42.422 42.059 0.135 0.000 1.315 365 L HN 0.854 nan 8.230 nan 0.000 0.431 366 S N 0.537 116.275 115.700 0.063 0.000 2.365 366 S HA -0.176 4.299 4.470 0.009 0.000 0.225 366 S C 0.857 175.429 174.600 -0.046 0.000 1.039 366 S CA 1.214 59.437 58.200 0.039 0.000 1.033 366 S CB -0.115 63.117 63.200 0.053 0.000 0.887 366 S HN 0.575 nan 8.310 nan 0.000 0.447 367 D N 1.762 122.149 120.400 -0.021 0.000 2.434 367 D HA 0.467 5.112 4.640 0.009 0.000 0.275 367 D C -2.163 174.058 176.300 -0.132 0.000 1.172 367 D CA -2.690 51.268 54.000 -0.071 0.000 0.916 367 D CB 1.412 42.242 40.800 0.050 0.000 1.041 367 D HN -0.033 nan 8.370 nan 0.000 0.501 368 P HA -0.155 nan 4.420 nan 0.000 0.218 368 P C 0.712 177.938 177.300 -0.123 0.000 1.154 368 P CA 1.085 63.944 63.100 -0.401 0.000 0.872 368 P CB 0.362 31.471 31.700 -0.985 0.000 0.790 369 D N -1.248 119.084 120.400 -0.114 0.000 2.183 369 D HA -0.126 4.519 4.640 0.009 0.000 0.203 369 D C 1.933 178.206 176.300 -0.046 0.000 0.969 369 D CA 0.877 54.858 54.000 -0.032 0.000 0.842 369 D CB -0.344 40.436 40.800 -0.033 0.000 0.957 369 D HN 0.185 nan 8.370 nan 0.000 0.484 370 E N 1.027 121.168 120.200 -0.099 0.000 2.072 370 E HA -0.109 4.246 4.350 0.009 0.000 0.191 370 E C 2.076 178.534 176.600 -0.237 0.000 0.985 370 E CA 0.604 56.866 56.400 -0.230 0.000 0.801 370 E CB -0.284 29.206 29.700 -0.351 0.000 0.750 370 E HN -0.007 nan 8.360 nan 0.000 0.452 371 V N 0.855 120.723 119.914 -0.078 0.000 2.343 371 V HA -0.257 3.868 4.120 0.009 0.000 0.247 371 V C 2.385 178.597 176.094 0.197 0.000 1.051 371 V CA 1.867 64.232 62.300 0.109 0.000 1.036 371 V CB -0.982 30.965 31.823 0.206 0.000 0.654 371 V HN 0.437 nan 8.190 nan 0.000 0.451 372 A N -0.456 122.457 122.820 0.155 0.000 1.902 372 A HA -0.227 4.098 4.320 0.009 0.000 0.217 372 A C 2.419 180.083 177.584 0.134 0.000 1.181 372 A CA 1.821 53.972 52.037 0.191 0.000 0.623 372 A CB -0.559 18.543 19.000 0.170 0.000 0.818 372 A HN 0.433 nan 8.150 nan 0.000 0.443 373 R N -0.458 120.074 120.500 0.053 0.000 2.091 373 R HA -0.136 4.209 4.340 0.009 0.000 0.238 373 R C 2.460 178.773 176.300 0.022 0.000 1.136 373 R CA 1.643 57.748 56.100 0.007 0.000 0.959 373 R CB -0.218 30.058 30.300 -0.039 0.000 0.856 373 R HN 0.532 nan 8.270 nan 0.000 0.437 374 R N -0.682 119.861 120.500 0.072 0.000 2.075 374 R HA -0.184 4.161 4.340 0.009 0.000 0.232 374 R C 2.176 178.573 176.300 0.162 0.000 1.126 374 R CA 1.344 57.549 56.100 0.175 0.000 0.963 374 R CB -0.636 29.849 30.300 0.308 0.000 0.858 374 R HN 0.505 nan 8.270 nan 0.000 0.435 375 W N 1.766 122.953 121.300 -0.188 0.000 2.335 375 W HA -0.194 4.470 4.660 0.007 0.000 0.311 375 W C 1.898 178.190 176.519 -0.378 0.000 1.213 375 W CA 1.365 58.319 57.345 -0.652 0.000 1.274 375 W CB -0.288 28.928 29.460 -0.407 0.000 1.148 375 W HN 0.177 nan 8.180 nan 0.000 0.498 376 G N 0.573 109.245 108.800 -0.213 0.000 2.421 376 G HA2 -0.350 3.616 3.960 0.009 0.000 0.216 376 G HA3 -0.350 3.616 3.960 0.009 0.000 0.216 376 G C 1.457 176.201 174.900 -0.259 0.000 1.171 376 G CA 1.263 46.181 45.100 -0.303 0.000 0.775 376 G HN 0.297 nan 8.290 nan 0.000 0.543 377 K N 0.189 120.502 120.400 -0.145 0.000 2.147 377 K HA -0.099 4.227 4.320 0.009 0.000 0.205 377 K C 2.501 179.025 176.600 -0.127 0.000 1.049 377 K CA 1.219 57.445 56.287 -0.102 0.000 0.936 377 K CB -0.076 32.404 32.500 -0.034 0.000 0.722 377 K HN 0.188 nan 8.250 nan 0.000 0.446 378 R N 0.797 121.196 120.500 -0.169 0.000 2.115 378 R HA 0.019 4.365 4.340 0.009 0.000 0.226 378 R C 1.219 177.341 176.300 -0.298 0.000 1.100 378 R CA 1.409 57.409 56.100 -0.166 0.000 0.980 378 R CB 0.231 30.462 30.300 -0.115 0.000 0.875 378 R HN -0.010 nan 8.270 nan 0.000 0.445 379 K N 0.059 120.163 120.400 -0.494 0.000 2.358 379 K HA 0.184 4.510 4.320 0.009 0.000 0.200 379 K C -0.447 175.958 176.600 -0.325 0.000 1.030 379 K CA 0.280 56.273 56.287 -0.491 0.000 1.097 379 K CB 0.286 32.296 32.500 -0.817 0.000 0.862 379 K HN 0.326 nan 8.250 nan 0.000 0.534 380 N N 1.548 120.095 118.700 -0.255 0.000 2.780 380 N HA -0.120 4.625 4.740 0.009 0.000 0.248 380 N C -1.030 174.371 175.510 -0.181 0.000 1.102 380 N CA 0.393 53.337 53.050 -0.177 0.000 0.697 380 N CB -0.365 38.040 38.487 -0.137 0.000 1.028 380 N HN -0.067 nan 8.380 nan 0.000 0.554 381 K N 0.384 120.646 120.400 -0.230 0.000 2.423 381 K HA 0.224 4.549 4.320 0.009 0.000 0.234 381 K C -1.622 174.887 176.600 -0.152 0.000 1.051 381 K CA -1.816 54.351 56.287 -0.199 0.000 1.021 381 K CB 1.180 33.519 32.500 -0.268 0.000 1.474 381 K HN 0.075 nan 8.250 nan 0.000 0.474 382 P HA -0.155 nan 4.420 nan 0.000 0.216 382 P C 0.468 177.732 177.300 -0.059 0.000 1.150 382 P CA 1.087 64.141 63.100 -0.076 0.000 0.837 382 P CB 0.446 32.110 31.700 -0.061 0.000 0.786 383 K N -1.119 119.247 120.400 -0.057 0.000 2.522 383 K HA 0.083 4.408 4.320 0.009 0.000 0.194 383 K C 1.044 177.626 176.600 -0.030 0.000 1.026 383 K CA -0.342 55.923 56.287 -0.037 0.000 1.119 383 K CB -0.418 32.063 32.500 -0.032 0.000 0.856 383 K HN 0.132 nan 8.250 nan 0.000 0.513 384 M N 2.252 121.825 119.600 -0.045 0.000 2.245 384 M HA -0.020 4.466 4.480 0.009 0.000 0.330 384 M C -0.226 176.092 176.300 0.030 0.000 1.098 384 M CA 0.405 55.695 55.300 -0.017 0.000 1.172 384 M CB 0.199 32.765 32.600 -0.056 0.000 1.467 384 M HN 0.284 nan 8.290 nan 0.000 0.454 385 N N 1.665 120.405 118.700 0.068 0.000 3.179 385 N HA 0.148 4.894 4.740 0.009 0.000 0.250 385 N C -0.512 175.080 175.510 0.138 0.000 1.507 385 N CA -0.759 52.351 53.050 0.099 0.000 0.883 385 N CB 0.031 38.563 38.487 0.076 0.000 1.435 385 N HN 0.534 nan 8.380 nan 0.000 0.532 386 Y N -0.041 120.286 120.300 0.046 0.000 2.224 386 Y HA -0.091 4.465 4.550 0.011 0.000 0.289 386 Y C 2.235 178.174 175.900 0.064 0.000 1.146 386 Y CA 2.399 60.533 58.100 0.056 0.000 1.182 386 Y CB -0.081 38.410 38.460 0.051 0.000 0.983 386 Y HN 0.878 nan 8.280 nan 0.000 0.524 387 E N 0.320 120.529 120.200 0.014 0.000 2.118 387 E HA -0.217 4.138 4.350 0.009 0.000 0.195 387 E C 1.784 178.309 176.600 -0.124 0.000 0.992 387 E CA 2.024 58.388 56.400 -0.060 0.000 0.804 387 E CB -0.149 29.568 29.700 0.028 0.000 0.741 387 E HN 0.420 nan 8.360 nan 0.000 0.458 388 K N -0.070 120.286 120.400 -0.073 0.000 2.128 388 K HA 0.151 4.477 4.320 0.009 0.000 0.202 388 K C 2.144 178.698 176.600 -0.075 0.000 1.050 388 K CA 0.796 57.049 56.287 -0.057 0.000 0.966 388 K CB -0.248 32.248 32.500 -0.007 0.000 0.759 388 K HN 0.158 nan 8.250 nan 0.000 0.454 389 L N 1.262 122.451 121.223 -0.058 0.000 2.012 389 L HA -0.261 4.084 4.340 0.009 0.000 0.210 389 L C 2.228 178.956 176.870 -0.235 0.000 1.073 389 L CA 2.033 56.842 54.840 -0.053 0.000 0.748 389 L CB -0.455 41.616 42.059 0.021 0.000 0.891 389 L HN 0.290 nan 8.230 nan 0.000 0.431 390 S N -0.605 114.843 115.700 -0.420 0.000 2.419 390 S HA -0.254 4.221 4.470 0.009 0.000 0.233 390 S C 2.104 176.513 174.600 -0.319 0.000 1.016 390 S CA 1.031 58.963 58.200 -0.447 0.000 0.974 390 S CB -0.504 62.301 63.200 -0.658 0.000 0.786 390 S HN 0.467 nan 8.310 nan 0.000 0.492 391 R N 1.960 122.299 120.500 -0.269 0.000 2.096 391 R HA 0.086 4.431 4.340 0.009 0.000 0.235 391 R C 2.356 178.466 176.300 -0.316 0.000 1.127 391 R CA 1.688 57.618 56.100 -0.283 0.000 0.968 391 R CB -1.578 28.609 30.300 -0.189 0.000 0.861 391 R HN 0.510 nan 8.270 nan 0.000 0.440 392 G N 0.401 109.060 108.800 -0.235 0.000 2.418 392 G HA2 -0.214 3.751 3.960 0.009 0.000 0.217 392 G HA3 -0.214 3.751 3.960 0.009 0.000 0.217 392 G C 1.454 175.982 174.900 -0.620 0.000 1.158 392 G CA 0.926 45.865 45.100 -0.269 0.000 0.771 392 G HN 0.330 nan 8.290 nan 0.000 0.545 393 L N -0.285 120.595 121.223 -0.572 0.000 2.017 393 L HA -0.053 4.293 4.340 0.009 0.000 0.208 393 L C 3.142 179.616 176.870 -0.660 0.000 1.073 393 L CA 1.036 55.530 54.840 -0.575 0.000 0.745 393 L CB -0.434 41.385 42.059 -0.399 0.000 0.894 393 L HN 0.148 nan 8.230 nan 0.000 0.432 394 R N -0.893 119.163 120.500 -0.740 0.000 2.139 394 R HA -0.208 4.137 4.340 0.009 0.000 0.243 394 R C 2.171 177.917 176.300 -0.924 0.000 1.145 394 R CA 1.438 56.804 56.100 -1.223 0.000 0.976 394 R CB -0.393 29.498 30.300 -0.681 0.000 0.866 394 R HN 0.295 nan 8.270 nan 0.000 0.449 395 Y N -0.977 119.016 120.300 -0.512 0.000 2.497 395 Y HA -0.155 4.400 4.550 0.009 0.000 0.292 395 Y C 1.628 177.461 175.900 -0.112 0.000 1.137 395 Y CA 0.616 58.553 58.100 -0.271 0.000 1.285 395 Y CB -0.160 38.165 38.460 -0.224 0.000 0.991 395 Y HN 0.048 nan 8.280 nan 0.000 0.556 396 Y N -2.312 117.947 120.300 -0.069 0.000 2.439 396 Y HA -0.192 4.362 4.550 0.008 0.000 0.292 396 Y C 1.934 177.871 175.900 0.062 0.000 1.130 396 Y CA -0.019 58.071 58.100 -0.017 0.000 1.254 396 Y CB -1.193 37.247 38.460 -0.033 0.000 1.000 396 Y HN 0.131 nan 8.280 nan 0.000 0.554 397 Y N 0.295 120.680 120.300 0.142 0.000 2.181 397 Y HA -0.261 4.294 4.550 0.008 0.000 0.284 397 Y C 2.022 177.988 175.900 0.111 0.000 1.179 397 Y CA 1.017 59.172 58.100 0.091 0.000 1.179 397 Y CB -0.990 37.556 38.460 0.144 0.000 0.973 397 Y HN 0.158 nan 8.280 nan 0.000 0.519 398 D N -0.515 120.048 120.400 0.272 0.000 2.162 398 D HA -0.044 4.601 4.640 0.009 0.000 0.205 398 D C 1.617 177.996 176.300 0.131 0.000 0.964 398 D CA 0.877 54.992 54.000 0.191 0.000 0.847 398 D CB -0.189 40.710 40.800 0.164 0.000 0.988 398 D HN 0.255 nan 8.370 nan 0.000 0.480 399 K N 1.028 121.500 120.400 0.120 0.000 2.589 399 K HA 0.001 4.326 4.320 0.009 0.000 0.192 399 K C -0.175 176.413 176.600 -0.019 0.000 1.029 399 K CA -0.056 56.265 56.287 0.058 0.000 1.031 399 K CB -0.200 32.351 32.500 0.084 0.000 0.821 399 K HN 0.022 nan 8.250 nan 0.000 0.502 400 N N 1.092 119.784 118.700 -0.014 0.000 2.652 400 N HA -0.216 4.530 4.740 0.009 0.000 0.281 400 N C 0.067 175.457 175.510 -0.201 0.000 1.084 400 N CA 0.741 53.742 53.050 -0.083 0.000 0.775 400 N CB -0.704 37.797 38.487 0.023 0.000 0.923 400 N HN 0.368 nan 8.380 nan 0.000 0.558 401 I N -0.448 119.937 120.570 -0.308 0.000 4.193 401 I HA 0.253 4.428 4.170 0.009 0.000 0.287 401 I C 0.589 176.509 176.117 -0.328 0.000 1.175 401 I CA 0.331 61.360 61.300 -0.451 0.000 1.320 401 I CB 0.450 37.967 38.000 -0.806 0.000 1.523 401 I HN 0.094 nan 8.210 nan 0.000 0.450 402 I N 0.540 120.961 120.570 -0.249 0.000 2.686 402 I HA 0.380 4.555 4.170 0.009 0.000 0.295 402 I C -1.137 174.979 176.117 -0.001 0.000 1.114 402 I CA -0.636 60.640 61.300 -0.041 0.000 1.038 402 I CB 2.609 40.670 38.000 0.101 0.000 1.238 402 I HN 0.051 nan 8.210 nan 0.000 0.420 403 H N 3.019 122.224 119.070 0.225 0.000 2.747 403 H HA 0.385 4.946 4.556 0.009 0.000 0.371 403 H C -0.938 174.409 175.328 0.031 0.000 1.161 403 H CA -0.966 55.122 56.048 0.067 0.000 1.167 403 H CB 2.503 32.243 29.762 -0.036 0.000 1.732 403 H HN 0.293 nan 8.280 nan 0.000 0.544 404 K N 0.731 121.067 120.400 -0.106 0.000 2.276 404 K HA 0.149 4.474 4.320 0.009 0.000 0.283 404 K C -0.508 175.956 176.600 -0.226 0.000 1.044 404 K CA -0.186 55.958 56.287 -0.239 0.000 0.944 404 K CB 0.471 32.794 32.500 -0.294 0.000 1.012 404 K HN 0.430 nan 8.250 nan 0.000 0.472 405 T N 4.038 118.433 114.554 -0.266 0.000 2.987 405 T HA 0.302 4.657 4.350 0.009 0.000 0.288 405 T C -0.244 174.346 174.700 -0.183 0.000 0.981 405 T CA -0.267 61.730 62.100 -0.173 0.000 1.031 405 T CB -0.098 68.686 68.868 -0.140 0.000 0.976 405 T HN 0.674 nan 8.240 nan 0.000 0.612 406 A N 2.344 125.072 122.820 -0.154 0.000 2.565 406 A HA 0.465 4.790 4.320 0.009 0.000 0.237 406 A C 1.662 179.180 177.584 -0.111 0.000 1.053 406 A CA 0.398 52.356 52.037 -0.133 0.000 0.755 406 A CB -0.570 18.364 19.000 -0.110 0.000 0.980 406 A HN 1.437 nan 8.150 nan 0.000 0.506 407 G N 1.478 110.213 108.800 -0.109 0.000 2.179 407 G HA2 -0.227 3.738 3.960 0.009 0.000 0.260 407 G HA3 -0.227 3.738 3.960 0.009 0.000 0.260 407 G C 0.121 174.957 174.900 -0.106 0.000 0.977 407 G CA 0.779 45.823 45.100 -0.094 0.000 0.641 407 G HN 0.896 nan 8.290 nan 0.000 0.533 408 K N 0.396 120.715 120.400 -0.135 0.000 2.535 408 K HA 0.459 4.784 4.320 0.009 0.000 0.253 408 K C 0.246 176.727 176.600 -0.200 0.000 0.953 408 K CA -0.950 55.254 56.287 -0.139 0.000 0.863 408 K CB 1.581 34.019 32.500 -0.103 0.000 1.111 408 K HN 0.184 nan 8.250 nan 0.000 0.431 409 R N 1.682 122.028 120.500 -0.258 0.000 2.494 409 R HA -0.116 4.229 4.340 0.009 0.000 0.291 409 R C -0.486 175.578 176.300 -0.394 0.000 0.953 409 R CA 1.059 56.854 56.100 -0.507 0.000 1.098 409 R CB -0.305 29.590 30.300 -0.675 0.000 0.911 409 R HN 0.647 nan 8.270 nan 0.000 0.407 410 Y N -0.688 119.598 120.300 -0.023 0.000 3.589 410 Y HA -0.248 4.307 4.550 0.009 0.000 0.218 410 Y C -0.619 175.293 175.900 0.020 0.000 1.234 410 Y CA -0.279 57.856 58.100 0.058 0.000 1.576 410 Y CB -1.801 36.648 38.460 -0.018 0.000 1.487 410 Y HN 0.196 nan 8.280 nan 0.000 0.616 411 V N 0.248 120.087 119.914 -0.125 0.000 2.531 411 V HA 0.623 4.748 4.120 0.009 0.000 0.301 411 V C -0.291 175.487 176.094 -0.527 0.000 1.034 411 V CA -1.104 61.066 62.300 -0.217 0.000 0.865 411 V CB 1.404 33.137 31.823 -0.150 0.000 0.995 411 V HN 0.166 nan 8.190 nan 0.000 0.424 412 Y N 2.474 122.431 120.300 -0.571 0.000 2.634 412 Y HA 0.776 5.330 4.550 0.008 0.000 0.340 412 Y C 0.085 175.678 175.900 -0.512 0.000 1.058 412 Y CA -1.122 56.656 58.100 -0.537 0.000 1.081 412 Y CB 2.012 40.137 38.460 -0.558 0.000 1.295 412 Y HN 0.507 nan 8.280 nan 0.000 0.487 413 R N 1.085 121.633 120.500 0.080 0.000 2.564 413 R HA 0.499 4.844 4.340 0.009 0.000 0.284 413 R C -1.838 174.675 176.300 0.355 0.000 1.031 413 R CA -0.612 55.678 56.100 0.315 0.000 0.904 413 R CB 1.132 31.606 30.300 0.290 0.000 1.199 413 R HN 0.599 nan 8.270 nan 0.000 0.443 414 F N 2.553 122.792 119.950 0.481 0.000 2.444 414 F HA 0.134 4.665 4.527 0.008 0.000 0.331 414 F C 0.888 176.694 175.800 0.009 0.000 1.167 414 F CA -0.238 57.855 58.000 0.156 0.000 1.262 414 F CB 0.829 39.815 39.000 -0.025 0.000 1.196 414 F HN 0.214 nan 8.300 nan 0.000 0.583 415 V N -0.135 119.817 119.914 0.063 0.000 2.686 415 V HA 0.137 4.263 4.120 0.009 0.000 0.295 415 V C 0.710 176.713 176.094 -0.152 0.000 1.055 415 V CA -0.606 61.706 62.300 0.021 0.000 1.050 415 V CB 0.905 32.715 31.823 -0.021 0.000 0.984 415 V HN 0.833 nan 8.190 nan 0.000 0.482 416 S N 2.302 117.978 115.700 -0.039 0.000 2.488 416 S HA -0.155 4.320 4.470 0.009 0.000 0.246 416 S C 1.099 175.630 174.600 -0.116 0.000 0.992 416 S CA 1.832 60.005 58.200 -0.044 0.000 0.963 416 S CB -0.529 62.786 63.200 0.191 0.000 0.754 416 S HN 1.018 nan 8.310 nan 0.000 0.519 417 D N 1.015 121.329 120.400 -0.144 0.000 2.371 417 D HA 0.063 4.708 4.640 0.009 0.000 0.221 417 D C 1.511 177.686 176.300 -0.208 0.000 0.986 417 D CA 0.132 54.057 54.000 -0.125 0.000 0.899 417 D CB -0.119 40.621 40.800 -0.100 0.000 0.902 417 D HN 0.274 nan 8.370 nan 0.000 0.530 418 L N 0.520 121.494 121.223 -0.415 0.000 2.265 418 L HA -0.194 4.151 4.340 0.009 0.000 0.215 418 L C 2.162 178.858 176.870 -0.290 0.000 1.117 418 L CA 1.200 55.737 54.840 -0.505 0.000 0.782 418 L CB -0.128 41.324 42.059 -1.012 0.000 0.914 418 L HN 0.167 nan 8.230 nan 0.000 0.441 419 Q N -0.557 119.161 119.800 -0.136 0.000 2.167 419 Q HA -0.201 4.144 4.340 0.009 0.000 0.202 419 Q C 2.130 178.172 176.000 0.070 0.000 0.970 419 Q CA 1.847 57.741 55.803 0.151 0.000 0.855 419 Q CB 0.095 29.010 28.738 0.296 0.000 0.911 419 Q HN 0.588 nan 8.270 nan 0.000 0.438 420 S N -0.543 115.167 115.700 0.016 0.000 2.527 420 S HA -0.061 4.414 4.470 0.009 0.000 0.222 420 S C 1.665 176.280 174.600 0.025 0.000 0.985 420 S CA 0.427 58.637 58.200 0.018 0.000 0.921 420 S CB 0.076 63.280 63.200 0.008 0.000 0.772 420 S HN 0.443 nan 8.310 nan 0.000 0.529 421 L N 0.573 121.808 121.223 0.020 0.000 2.200 421 L HA 0.442 4.787 4.340 0.009 0.000 0.200 421 L C 2.073 179.011 176.870 0.113 0.000 1.072 421 L CA 1.111 55.999 54.840 0.080 0.000 0.787 421 L CB -0.373 41.722 42.059 0.061 0.000 0.957 421 L HN 0.272 nan 8.230 nan 0.000 0.459 422 L N -0.364 120.907 121.223 0.080 0.000 2.131 422 L HA 0.164 4.509 4.340 0.009 0.000 0.206 422 L C 1.881 178.729 176.870 -0.036 0.000 1.087 422 L CA 1.007 55.906 54.840 0.099 0.000 0.767 422 L CB -0.764 41.422 42.059 0.213 0.000 0.917 422 L HN 0.589 nan 8.230 nan 0.000 0.441 423 G N -1.694 107.086 108.800 -0.035 0.000 2.213 423 G HA2 -0.280 3.685 3.960 0.009 0.000 0.236 423 G HA3 -0.280 3.685 3.960 0.009 0.000 0.236 423 G C -0.034 174.756 174.900 -0.184 0.000 0.991 423 G CA -0.271 44.730 45.100 -0.164 0.000 0.629 423 G HN 0.217 nan 8.290 nan 0.000 0.517 424 Y N 0.956 121.287 120.300 0.052 0.000 2.457 424 Y HA 0.695 5.252 4.550 0.011 0.000 0.333 424 Y C 0.926 176.854 175.900 0.047 0.000 1.119 424 Y CA -0.354 57.759 58.100 0.023 0.000 1.143 424 Y CB 1.812 40.274 38.460 0.002 0.000 1.230 424 Y HN 0.016 nan 8.280 nan 0.000 0.469 425 T N 5.090 119.712 114.554 0.115 0.000 2.875 425 T HA 0.156 4.511 4.350 0.009 0.000 0.284 425 T C -1.601 172.845 174.700 -0.423 0.000 0.995 425 T CA -1.536 60.528 62.100 -0.060 0.000 1.060 425 T CB 1.258 70.090 68.868 -0.061 0.000 0.967 425 T HN 0.464 nan 8.240 nan 0.000 0.476 426 P HA -0.158 nan 4.420 nan 0.000 0.216 426 P C 0.760 177.438 177.300 -1.036 0.000 1.150 426 P CA 1.392 63.593 63.100 -1.498 0.000 0.843 426 P CB 0.403 31.086 31.700 -1.696 0.000 0.787 427 E N 0.210 120.118 120.200 -0.487 0.000 2.107 427 E HA -0.133 4.223 4.350 0.009 0.000 0.191 427 E C 2.110 178.589 176.600 -0.202 0.000 0.982 427 E CA 0.981 57.257 56.400 -0.206 0.000 0.809 427 E CB -0.560 29.076 29.700 -0.107 0.000 0.756 427 E HN 0.470 nan 8.360 nan 0.000 0.459 428 E N 0.116 120.188 120.200 -0.213 0.000 2.106 428 E HA -0.156 4.200 4.350 0.009 0.000 0.192 428 E C 1.754 178.219 176.600 -0.225 0.000 0.984 428 E CA 0.534 56.853 56.400 -0.136 0.000 0.806 428 E CB -0.017 29.670 29.700 -0.022 0.000 0.750 428 E HN 0.102 nan 8.360 nan 0.000 0.458 429 L N 0.869 121.853 121.223 -0.399 0.000 2.044 429 L HA -0.140 4.206 4.340 0.009 0.000 0.205 429 L C 2.201 178.843 176.870 -0.380 0.000 1.075 429 L CA 1.701 56.254 54.840 -0.478 0.000 0.747 429 L CB -0.632 41.022 42.059 -0.674 0.000 0.903 429 L HN 0.184 nan 8.230 nan 0.000 0.435 430 H N -0.755 118.071 119.070 -0.407 0.000 2.352 430 H HA -0.092 4.469 4.556 0.009 0.000 0.299 430 H C 2.111 177.342 175.328 -0.161 0.000 1.097 430 H CA 1.452 57.323 56.048 -0.294 0.000 1.311 430 H CB -0.497 29.089 29.762 -0.293 0.000 1.377 430 H HN 0.390 nan 8.280 nan 0.000 0.504 431 A N 1.143 123.947 122.820 -0.027 0.000 1.858 431 A HA -0.182 4.144 4.320 0.009 0.000 0.216 431 A C 2.701 180.260 177.584 -0.042 0.000 1.190 431 A CA 1.762 53.779 52.037 -0.033 0.000 0.617 431 A CB -0.758 18.216 19.000 -0.043 0.000 0.827 431 A HN 0.277 nan 8.150 nan 0.000 0.443 432 M N -1.179 118.375 119.600 -0.077 0.000 2.108 432 M HA -0.192 4.293 4.480 0.009 0.000 0.257 432 M C 1.181 177.455 176.300 -0.044 0.000 1.071 432 M CA 1.169 56.424 55.300 -0.075 0.000 1.093 432 M CB -0.658 31.859 32.600 -0.138 0.000 1.345 432 M HN 0.337 nan 8.290 nan 0.000 0.403 433 L N -0.932 120.275 121.223 -0.027 0.000 2.650 433 L HA 0.148 4.494 4.340 0.009 0.000 0.145 433 L C 0.049 176.931 176.870 0.020 0.000 1.710 433 L CA 0.787 55.636 54.840 0.015 0.000 3.000 433 L CB 0.083 42.188 42.059 0.077 0.000 3.029 433 L HN 0.030 nan 8.230 nan 0.000 0.800 434 D N -0.048 120.378 120.400 0.044 0.000 2.474 434 D HA 0.442 5.087 4.640 0.009 0.000 0.234 434 D C -1.608 174.713 176.300 0.035 0.000 1.323 434 D CA 0.185 54.201 54.000 0.026 0.000 0.915 434 D CB 1.505 42.312 40.800 0.012 0.000 1.487 434 D HN 0.184 nan 8.370 nan 0.000 0.524 435 V N -1.283 118.645 119.914 0.023 0.000 2.971 435 V HA 0.737 4.862 4.120 0.009 0.000 0.309 435 V C -0.530 175.507 176.094 -0.095 0.000 1.130 435 V CA -0.797 61.498 62.300 -0.007 0.000 0.964 435 V CB 3.149 35.005 31.823 0.055 0.000 1.029 435 V HN 0.194 nan 8.190 nan 0.000 0.427 436 K N 0.000 120.345 120.400 -0.092 0.000 2.780 436 K HA 0.000 4.325 4.320 0.009 0.000 0.191 436 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 436 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 436 K HN 0.000 nan 8.250 nan 0.000 0.543