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 2but_1_B DATA FIRST_RESID 303 DATA SEQUENCE IIWGAYAQRN TEDHPPAYAP GYKTSVLRSP KNALISIAET LSEVTAPHFS DATA SEQUENCE ADKFGPKDND LILNYAKDGL PIGERVIVHG YVRDQFGRPV KNALVEVWQA DATA SEQUENCE NASGRYRHPN DQYIGAMDPN FGGCGRMLTD DNGYYVFRTI KPGPYPWRNR DATA SEQUENCE INEWSPAHIH FSLIADGWAQ RLISQFYFEG DTLIDSCPIL KTIPSEQQRR DATA SEQUENCE ALIALEDKSN FIEADSRCYR FDITLRGRRA TYFENDLT 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 303 I HA 0.000 nan 4.170 nan 0.000 0.288 303 I C 0.000 175.699 176.117 -0.697 0.000 1.063 303 I CA 0.000 60.954 61.300 -0.577 0.000 1.566 303 I CB 0.000 37.546 38.000 -0.757 0.000 1.214 304 I N 4.424 124.567 120.570 -0.713 0.000 2.312 304 I HA 0.279 4.449 4.170 0.001 0.000 0.290 304 I C -0.660 175.101 176.117 -0.593 0.000 1.008 304 I CA -0.218 60.775 61.300 -0.512 0.000 1.226 304 I CB 0.821 38.614 38.000 -0.344 0.000 1.371 304 I HN 0.429 nan 8.210 nan 0.000 0.468 305 W N 4.945 126.159 121.300 -0.143 0.000 2.261 305 W HA 0.508 5.168 4.660 0.000 0.000 0.323 305 W C 0.995 177.442 176.519 -0.121 0.000 1.243 305 W CA -0.185 57.074 57.345 -0.143 0.000 1.210 305 W CB 0.856 30.247 29.460 -0.114 0.000 1.149 305 W HN 0.534 nan 8.180 nan 0.000 0.562 306 G N 0.651 109.539 108.800 0.147 0.000 2.945 306 G HA2 0.652 4.613 3.960 0.001 0.000 0.156 306 G HA3 0.652 4.613 3.960 0.001 0.000 0.156 306 G C -0.679 174.263 174.900 0.069 0.000 1.375 306 G CA -0.514 44.630 45.100 0.073 0.000 1.039 306 G HN 0.684 nan 8.290 nan 0.000 0.586 307 A N -1.687 121.172 122.820 0.064 0.000 2.257 307 A HA 0.644 4.965 4.320 0.001 0.000 0.289 307 A C -0.872 176.720 177.584 0.013 0.000 1.095 307 A CA -0.485 51.597 52.037 0.075 0.000 0.836 307 A CB 0.110 19.184 19.000 0.124 0.000 1.111 307 A HN 0.452 nan 8.150 nan 0.000 0.497 308 Y N 0.069 120.441 120.300 0.121 0.000 2.397 308 Y HA 0.351 4.902 4.550 0.000 0.000 0.335 308 Y C 1.240 177.230 175.900 0.150 0.000 1.213 308 Y CA 0.886 59.065 58.100 0.132 0.000 1.391 308 Y CB 0.595 39.106 38.460 0.085 0.000 1.293 308 Y HN 0.804 nan 8.280 nan 0.000 0.557 309 A N 3.238 126.243 122.820 0.308 0.000 2.466 309 A HA 0.060 4.381 4.320 0.001 0.000 0.238 309 A C 0.171 177.875 177.584 0.200 0.000 1.074 309 A CA -0.576 51.617 52.037 0.260 0.000 0.774 309 A CB -0.042 19.132 19.000 0.290 0.000 1.015 309 A HN 0.799 nan 8.150 nan 0.000 0.498 310 Q N 1.071 120.963 119.800 0.153 0.000 2.315 310 Q HA 0.052 4.393 4.340 0.001 0.000 0.289 310 Q C 0.389 176.446 176.000 0.095 0.000 1.044 310 Q CA -0.002 55.870 55.803 0.114 0.000 0.920 310 Q CB 0.360 29.156 28.738 0.097 0.000 1.214 310 Q HN 0.680 nan 8.270 nan 0.000 0.392 311 R N 3.845 124.389 120.500 0.072 0.000 2.522 311 R HA -0.053 4.287 4.340 0.001 0.000 0.284 311 R C -0.537 175.818 176.300 0.092 0.000 1.032 311 R CA 0.298 56.439 56.100 0.069 0.000 1.049 311 R CB 0.264 30.565 30.300 0.001 0.000 0.956 311 R HN 0.783 nan 8.270 nan 0.000 0.422 312 N N 2.701 121.475 118.700 0.124 0.000 2.448 312 N HA -0.034 4.706 4.740 0.001 0.000 0.250 312 N C 0.879 176.486 175.510 0.162 0.000 1.136 312 N CA -0.229 52.886 53.050 0.109 0.000 0.953 312 N CB 0.804 39.333 38.487 0.069 0.000 1.251 312 N HN 0.766 nan 8.380 nan 0.000 0.502 313 T N 0.442 115.071 114.554 0.125 0.000 2.897 313 T HA -0.178 4.173 4.350 0.001 0.000 0.271 313 T C 1.034 175.808 174.700 0.123 0.000 1.084 313 T CA 1.175 63.355 62.100 0.133 0.000 1.123 313 T CB -0.146 68.768 68.868 0.078 0.000 0.865 313 T HN 0.560 nan 8.240 nan 0.000 0.496 314 E N 0.895 121.143 120.200 0.081 0.000 2.427 314 E HA -0.021 4.330 4.350 0.001 0.000 0.196 314 E C 0.989 177.600 176.600 0.018 0.000 1.028 314 E CA 0.559 56.989 56.400 0.049 0.000 0.864 314 E CB 0.078 29.799 29.700 0.035 0.000 0.813 314 E HN 0.526 nan 8.360 nan 0.000 0.514 315 D N -0.373 120.023 120.400 -0.007 0.000 2.340 315 D HA 0.061 4.701 4.640 0.001 0.000 0.217 315 D C 0.078 176.174 176.300 -0.340 0.000 1.081 315 D CA 0.414 54.328 54.000 -0.143 0.000 0.842 315 D CB 0.289 40.980 40.800 -0.182 0.000 0.934 315 D HN 0.164 nan 8.370 nan 0.000 0.511 316 H N -0.372 118.707 119.070 0.016 0.000 2.894 316 H HA 0.321 4.878 4.556 0.001 0.000 0.368 316 H C -2.260 173.078 175.328 0.017 0.000 1.181 316 H CA -1.587 54.469 56.048 0.014 0.000 1.146 316 H CB 2.121 31.887 29.762 0.008 0.000 1.839 316 H HN -0.157 nan 8.280 nan 0.000 0.557 317 P HA 0.110 nan 4.420 nan 0.000 0.272 317 P C -2.486 174.877 177.300 0.104 0.000 1.230 317 P CA -1.146 62.011 63.100 0.096 0.000 0.788 317 P CB 0.227 31.973 31.700 0.077 0.000 0.949 318 P HA 0.186 nan 4.420 nan 0.000 0.278 318 P C 0.361 177.720 177.300 0.098 0.000 1.258 318 P CA -0.397 62.759 63.100 0.093 0.000 0.811 318 P CB 0.821 32.580 31.700 0.098 0.000 1.063 319 A N 1.298 124.180 122.820 0.104 0.000 1.898 319 A HA -0.135 4.185 4.320 0.001 0.000 0.216 319 A C 0.869 178.541 177.584 0.147 0.000 1.181 319 A CA 1.141 53.242 52.037 0.107 0.000 0.620 319 A CB -1.206 17.849 19.000 0.091 0.000 0.819 319 A HN 0.637 nan 8.150 nan 0.000 0.442 320 Y N 0.296 120.617 120.300 0.034 0.000 2.383 320 Y HA 0.496 5.046 4.550 0.001 0.000 0.344 320 Y C -0.125 175.803 175.900 0.047 0.000 0.986 320 Y CA -1.059 57.058 58.100 0.028 0.000 1.175 320 Y CB 0.508 38.978 38.460 0.017 0.000 1.152 320 Y HN 0.239 nan 8.280 nan 0.000 0.511 321 A N 9.239 131.837 122.820 -0.370 0.000 2.651 321 A HA 0.401 4.722 4.320 0.001 0.000 0.290 321 A C -2.260 175.101 177.584 -0.371 0.000 1.185 321 A CA -1.376 50.505 52.037 -0.261 0.000 0.746 321 A CB 0.691 19.684 19.000 -0.012 0.000 1.213 321 A HN 0.616 nan 8.150 nan 0.000 0.429 322 P HA -0.135 nan 4.420 nan 0.000 0.223 322 P C 1.457 178.673 177.300 -0.140 0.000 1.144 322 P CA 1.805 64.682 63.100 -0.371 0.000 0.783 322 P CB 0.152 31.667 31.700 -0.309 0.000 0.771 323 G N -1.727 107.032 108.800 -0.069 0.000 2.534 323 G HA2 -0.196 3.764 3.960 0.001 0.000 0.217 323 G HA3 -0.196 3.764 3.960 0.001 0.000 0.217 323 G C 0.124 175.079 174.900 0.092 0.000 1.128 323 G CA 0.118 45.217 45.100 -0.001 0.000 0.784 323 G HN 0.264 nan 8.290 nan 0.000 0.542 324 Y N 1.680 121.955 120.300 -0.042 0.000 2.593 324 Y HA 0.458 5.009 4.550 0.001 0.000 0.331 324 Y C 1.282 177.184 175.900 0.004 0.000 0.986 324 Y CA -2.000 56.125 58.100 0.042 0.000 1.262 324 Y CB 0.479 38.977 38.460 0.064 0.000 1.098 324 Y HN -0.019 nan 8.280 nan 0.000 0.506 325 K N 1.639 122.030 120.400 -0.015 0.000 2.103 325 K HA -0.133 4.188 4.320 0.001 0.000 0.207 325 K C 1.521 177.991 176.600 -0.217 0.000 1.048 325 K CA 2.019 58.237 56.287 -0.115 0.000 0.930 325 K CB 0.079 32.543 32.500 -0.059 0.000 0.716 325 K HN 0.589 nan 8.250 nan 0.000 0.444 326 T N 0.705 115.037 114.554 -0.371 0.000 2.929 326 T HA -0.129 4.221 4.350 0.001 0.000 0.271 326 T C 1.980 176.446 174.700 -0.389 0.000 1.085 326 T CA 1.525 63.406 62.100 -0.366 0.000 1.125 326 T CB -0.226 68.388 68.868 -0.423 0.000 0.874 326 T HN 0.379 nan 8.240 nan 0.000 0.494 327 S N 1.065 116.446 115.700 -0.531 0.000 2.481 327 S HA -0.034 4.437 4.470 0.001 0.000 0.231 327 S C 2.056 176.606 174.600 -0.085 0.000 0.996 327 S CA 0.349 58.388 58.200 -0.269 0.000 0.942 327 S CB -0.697 62.386 63.200 -0.194 0.000 0.768 327 S HN 0.317 nan 8.310 nan 0.000 0.520 328 V N 1.635 121.500 119.914 -0.083 0.000 2.407 328 V HA -0.059 4.061 4.120 0.001 0.000 0.248 328 V C 2.193 178.353 176.094 0.110 0.000 1.055 328 V CA 1.744 64.096 62.300 0.087 0.000 1.049 328 V CB -0.665 31.193 31.823 0.057 0.000 0.662 328 V HN 0.545 nan 8.190 nan 0.000 0.455 329 L N -1.116 120.123 121.223 0.026 0.000 2.640 329 L HA 0.239 4.580 4.340 0.001 0.000 0.230 329 L C 1.681 178.555 176.870 0.008 0.000 1.123 329 L CA 0.262 55.113 54.840 0.019 0.000 0.900 329 L CB 0.031 42.089 42.059 -0.001 0.000 1.146 329 L HN 0.137 nan 8.230 nan 0.000 0.484 330 R N -0.181 120.318 120.500 -0.000 0.000 2.613 330 R HA 0.180 4.520 4.340 0.001 0.000 0.361 330 R C -0.060 176.251 176.300 0.018 0.000 1.072 330 R CA -0.105 55.992 56.100 -0.006 0.000 1.089 330 R CB 0.755 31.034 30.300 -0.036 0.000 1.343 330 R HN 0.151 nan 8.270 nan 0.000 0.571 331 S N 0.116 115.847 115.700 0.051 0.000 2.500 331 S HA 0.600 5.071 4.470 0.001 0.000 0.301 331 S C -2.569 172.060 174.600 0.047 0.000 1.092 331 S CA -1.678 56.565 58.200 0.072 0.000 1.030 331 S CB 2.112 65.406 63.200 0.156 0.000 1.031 331 S HN -0.137 nan 8.310 nan 0.000 0.483 332 P HA 0.261 nan 4.420 nan 0.000 0.269 332 P C 0.254 177.548 177.300 -0.009 0.000 1.209 332 P CA -0.587 62.519 63.100 0.009 0.000 0.776 332 P CB 0.589 32.294 31.700 0.009 0.000 0.876 333 K N 0.687 121.069 120.400 -0.029 0.000 2.211 333 K HA 0.077 4.398 4.320 0.001 0.000 0.201 333 K C 0.594 177.170 176.600 -0.040 0.000 1.052 333 K CA 0.664 56.916 56.287 -0.059 0.000 0.973 333 K CB -0.178 32.280 32.500 -0.069 0.000 0.766 333 K HN 0.186 nan 8.250 nan 0.000 0.466 334 N N 1.509 120.196 118.700 -0.022 0.000 2.525 334 N HA 0.169 4.910 4.740 0.001 0.000 0.271 334 N C -0.470 175.038 175.510 -0.005 0.000 1.194 334 N CA 0.240 53.282 53.050 -0.013 0.000 0.964 334 N CB 1.118 39.601 38.487 -0.007 0.000 1.126 334 N HN 0.380 nan 8.380 nan 0.000 0.452 335 A N 2.008 124.827 122.820 -0.001 0.000 2.483 335 A HA 0.188 4.508 4.320 0.001 0.000 0.238 335 A C 0.656 178.245 177.584 0.009 0.000 1.070 335 A CA -0.238 51.803 52.037 0.007 0.000 0.770 335 A CB -0.018 18.987 19.000 0.008 0.000 1.008 335 A HN 0.633 nan 8.150 nan 0.000 0.497 336 L N 1.409 122.639 121.223 0.011 0.000 2.467 336 L HA 0.152 4.492 4.340 0.001 0.000 0.270 336 L C 0.024 176.902 176.870 0.014 0.000 1.205 336 L CA 0.174 55.021 54.840 0.011 0.000 0.828 336 L CB 0.195 42.258 42.059 0.008 0.000 1.101 336 L HN 0.532 nan 8.230 nan 0.000 0.479 337 I N 1.573 122.152 120.570 0.015 0.000 2.304 337 I HA 0.116 4.286 4.170 0.001 0.000 0.291 337 I C 0.187 176.318 176.117 0.023 0.000 1.018 337 I CA 0.082 61.393 61.300 0.019 0.000 1.260 337 I CB 1.272 39.283 38.000 0.018 0.000 1.390 337 I HN 0.571 nan 8.210 nan 0.000 0.475 338 S N 7.396 123.111 115.700 0.026 0.000 2.545 338 S HA 0.573 5.043 4.470 0.001 0.000 0.275 338 S C -0.104 174.518 174.600 0.036 0.000 1.299 338 S CA -0.489 57.730 58.200 0.031 0.000 1.048 338 S CB 0.747 63.967 63.200 0.034 0.000 0.938 338 S HN 0.505 nan 8.310 nan 0.000 0.496 339 I N -0.572 120.024 120.570 0.043 0.000 3.002 339 I HA 0.904 5.075 4.170 0.001 0.000 0.310 339 I C -0.250 175.902 176.117 0.058 0.000 1.087 339 I CA -1.631 59.697 61.300 0.047 0.000 1.017 339 I CB 1.735 39.764 38.000 0.048 0.000 1.226 339 I HN 0.547 nan 8.210 nan 0.000 0.443 340 A N 2.769 125.623 122.820 0.057 0.000 2.363 340 A HA 0.362 4.683 4.320 0.001 0.000 0.270 340 A C 0.011 177.640 177.584 0.075 0.000 1.121 340 A CA -0.367 51.710 52.037 0.066 0.000 0.800 340 A CB 0.047 19.081 19.000 0.056 0.000 1.052 340 A HN 0.825 nan 8.150 nan 0.000 0.493 341 E N 0.709 120.965 120.200 0.094 0.000 2.383 341 E HA 0.382 4.733 4.350 0.001 0.000 0.264 341 E C 0.492 177.149 176.600 0.096 0.000 1.050 341 E CA 0.292 56.757 56.400 0.109 0.000 0.896 341 E CB 0.810 30.600 29.700 0.151 0.000 0.982 341 E HN 0.802 nan 8.360 nan 0.000 0.424 342 T N -1.529 113.082 114.554 0.095 0.000 2.773 342 T HA 0.301 4.651 4.350 0.001 0.000 0.278 342 T C 1.077 175.829 174.700 0.087 0.000 1.011 342 T CA -0.856 61.291 62.100 0.078 0.000 1.014 342 T CB 0.383 69.286 68.868 0.058 0.000 1.293 342 T HN 0.375 nan 8.240 nan 0.000 0.554 343 L N 0.604 121.868 121.223 0.068 0.000 2.187 343 L HA -0.108 4.232 4.340 0.001 0.000 0.213 343 L C 2.947 179.854 176.870 0.062 0.000 1.100 343 L CA 1.317 56.197 54.840 0.067 0.000 0.765 343 L CB -0.640 41.447 42.059 0.046 0.000 0.904 343 L HN 0.749 nan 8.230 nan 0.000 0.437 344 S N -0.357 115.371 115.700 0.047 0.000 2.382 344 S HA -0.186 4.285 4.470 0.001 0.000 0.228 344 S C 1.735 176.381 174.600 0.078 0.000 1.027 344 S CA 1.365 59.579 58.200 0.023 0.000 0.991 344 S CB -0.113 63.093 63.200 0.010 0.000 0.823 344 S HN 0.432 nan 8.310 nan 0.000 0.469 345 E N 0.600 120.879 120.200 0.131 0.000 2.318 345 E HA 0.013 4.363 4.350 0.001 0.000 0.193 345 E C 1.790 178.517 176.600 0.210 0.000 0.998 345 E CA 0.434 56.949 56.400 0.192 0.000 0.859 345 E CB -0.062 29.738 29.700 0.166 0.000 0.812 345 E HN 0.531 nan 8.360 nan 0.000 0.492 346 V N -1.607 118.438 119.914 0.219 0.000 3.647 346 V HA 0.235 4.355 4.120 0.001 0.000 0.279 346 V C 0.632 176.862 176.094 0.225 0.000 1.314 346 V CA 0.361 62.847 62.300 0.310 0.000 1.125 346 V CB -0.739 31.252 31.823 0.280 0.000 0.907 346 V HN 0.115 nan 8.190 nan 0.000 0.434 347 T N -1.533 113.111 114.554 0.149 0.000 2.950 347 T HA 0.912 5.262 4.350 0.001 0.000 0.288 347 T C -0.328 174.420 174.700 0.080 0.000 1.035 347 T CA -0.014 62.140 62.100 0.090 0.000 1.028 347 T CB 2.131 71.025 68.868 0.043 0.000 1.109 347 T HN 1.278 nan 8.240 nan 0.000 0.514 348 A N 1.586 124.411 122.820 0.008 0.000 2.610 348 A HA 0.846 5.166 4.320 0.001 0.000 0.291 348 A C -2.902 174.576 177.584 -0.177 0.000 1.086 348 A CA -1.475 50.563 52.037 0.002 0.000 0.677 348 A CB 0.406 19.464 19.000 0.096 0.000 1.278 348 A HN 0.800 nan 8.150 nan 0.000 0.414 349 P HA 0.389 nan 4.420 nan 0.000 0.274 349 P C -1.151 175.821 177.300 -0.547 0.000 1.256 349 P CA 0.042 62.938 63.100 -0.341 0.000 0.795 349 P CB 0.431 31.902 31.700 -0.382 0.000 1.038 350 H N 0.084 118.931 119.070 -0.371 0.000 2.495 350 H HA 0.392 4.948 4.556 0.001 0.000 0.348 350 H C -0.687 174.378 175.328 -0.438 0.000 1.113 350 H CA -0.184 55.715 56.048 -0.248 0.000 1.195 350 H CB 0.931 30.640 29.762 -0.089 0.000 1.521 350 H HN 0.282 nan 8.280 nan 0.000 0.509 351 F N 1.251 121.337 119.950 0.226 0.000 2.458 351 F HA 0.199 4.726 4.527 0.001 0.000 0.336 351 F C 0.665 176.624 175.800 0.265 0.000 1.114 351 F CA -0.754 57.388 58.000 0.237 0.000 0.987 351 F CB 1.646 40.818 39.000 0.288 0.000 1.130 351 F HN 0.342 nan 8.300 nan 0.000 0.458 352 S N 1.253 117.186 115.700 0.389 0.000 2.554 352 S HA 0.593 5.063 4.470 0.001 0.000 0.278 352 S C 0.850 175.703 174.600 0.422 0.000 1.242 352 S CA -0.384 57.996 58.200 0.300 0.000 1.051 352 S CB 1.685 64.996 63.200 0.184 0.000 0.986 352 S HN 0.817 nan 8.310 nan 0.000 0.502 353 A N 1.787 124.764 122.820 0.262 0.000 2.019 353 A HA -0.112 4.208 4.320 0.001 0.000 0.219 353 A C 1.675 179.467 177.584 0.347 0.000 1.164 353 A CA 1.514 53.685 52.037 0.224 0.000 0.644 353 A CB -0.845 18.171 19.000 0.027 0.000 0.805 353 A HN 0.866 nan 8.150 nan 0.000 0.449 354 D N 0.078 120.619 120.400 0.235 0.000 2.190 354 D HA -0.160 4.480 4.640 0.001 0.000 0.200 354 D C 1.700 178.108 176.300 0.180 0.000 0.992 354 D CA 1.420 55.526 54.000 0.176 0.000 0.854 354 D CB -0.220 40.653 40.800 0.120 0.000 0.936 354 D HN 0.550 nan 8.370 nan 0.000 0.462 355 K N -0.479 120.047 120.400 0.209 0.000 2.366 355 K HA -0.008 4.313 4.320 0.001 0.000 0.198 355 K C 0.316 176.906 176.600 -0.017 0.000 1.044 355 K CA 0.025 56.352 56.287 0.067 0.000 0.973 355 K CB 0.066 32.562 32.500 -0.007 0.000 0.767 355 K HN 0.068 nan 8.250 nan 0.000 0.475 356 F N 1.324 121.306 119.950 0.054 0.000 2.456 356 F HA 0.186 4.714 4.527 0.001 0.000 0.358 356 F C 1.426 177.249 175.800 0.038 0.000 1.095 356 F CA -0.649 57.376 58.000 0.042 0.000 1.216 356 F CB 0.516 39.545 39.000 0.047 0.000 1.125 356 F HN -0.064 nan 8.300 nan 0.000 0.549 357 G N 3.296 112.188 108.800 0.153 0.000 2.572 357 G HA2 0.311 4.272 3.960 0.001 0.000 0.261 357 G HA3 0.311 4.272 3.960 0.001 0.000 0.261 357 G C -1.630 173.348 174.900 0.130 0.000 1.197 357 G CA -1.103 44.064 45.100 0.111 0.000 0.870 357 G HN 0.459 nan 8.290 nan 0.000 0.548 358 P HA -0.046 nan 4.420 nan 0.000 0.218 358 P C 0.895 178.250 177.300 0.091 0.000 1.149 358 P CA 1.184 64.338 63.100 0.089 0.000 0.817 358 P CB 0.353 32.094 31.700 0.068 0.000 0.785 359 K N -0.604 119.848 120.400 0.086 0.000 2.437 359 K HA 0.068 4.389 4.320 0.001 0.000 0.205 359 K C 0.679 177.336 176.600 0.096 0.000 1.026 359 K CA -0.099 56.241 56.287 0.087 0.000 1.153 359 K CB 0.083 32.626 32.500 0.071 0.000 0.863 359 K HN -0.050 nan 8.250 nan 0.000 0.502 360 D N 1.713 122.182 120.400 0.115 0.000 2.263 360 D HA -0.144 4.496 4.640 0.001 0.000 0.208 360 D C 1.088 177.458 176.300 0.116 0.000 0.971 360 D CA 1.080 55.152 54.000 0.120 0.000 0.867 360 D CB 0.021 40.937 40.800 0.194 0.000 0.929 360 D HN 0.316 nan 8.370 nan 0.000 0.492 361 N N -0.025 118.757 118.700 0.137 0.000 2.273 361 N HA -0.045 4.696 4.740 0.001 0.000 0.231 361 N C -0.731 174.903 175.510 0.208 0.000 1.134 361 N CA -0.034 53.114 53.050 0.164 0.000 0.856 361 N CB 0.437 39.041 38.487 0.194 0.000 1.068 361 N HN -0.137 nan 8.380 nan 0.000 0.510 362 D N 0.770 121.265 120.400 0.158 0.000 2.404 362 D HA 0.223 4.864 4.640 0.001 0.000 0.267 362 D C 0.473 176.859 176.300 0.143 0.000 1.194 362 D CA -0.525 53.572 54.000 0.163 0.000 0.910 362 D CB 0.738 41.613 40.800 0.125 0.000 1.090 362 D HN -0.080 nan 8.370 nan 0.000 0.511 363 L N 2.959 124.290 121.223 0.180 0.000 2.465 363 L HA 0.098 4.438 4.340 0.001 0.000 0.224 363 L C 2.167 179.151 176.870 0.191 0.000 1.145 363 L CA 0.714 55.618 54.840 0.106 0.000 0.834 363 L CB -0.214 41.934 42.059 0.147 0.000 0.944 363 L HN 0.526 nan 8.230 nan 0.000 0.451 364 I N -1.321 119.386 120.570 0.229 0.000 2.286 364 I HA -0.230 3.941 4.170 0.001 0.000 0.245 364 I C 1.895 178.116 176.117 0.173 0.000 1.104 364 I CA 1.317 62.757 61.300 0.233 0.000 1.397 364 I CB -0.024 38.076 38.000 0.167 0.000 1.072 364 I HN 0.218 nan 8.210 nan 0.000 0.417 365 L N 0.589 121.889 121.223 0.128 0.000 2.515 365 L HA 0.017 4.358 4.340 0.001 0.000 0.223 365 L C 1.962 178.884 176.870 0.086 0.000 1.079 365 L CA 0.211 55.110 54.840 0.098 0.000 0.857 365 L CB -0.497 41.609 42.059 0.079 0.000 1.050 365 L HN 0.324 nan 8.230 nan 0.000 0.476 366 N N -0.201 118.551 118.700 0.086 0.000 2.519 366 N HA -0.276 4.465 4.740 0.001 0.000 0.186 366 N C 1.032 176.618 175.510 0.127 0.000 1.062 366 N CA 1.341 54.440 53.050 0.081 0.000 0.910 366 N CB -0.237 38.288 38.487 0.065 0.000 0.958 366 N HN 0.418 nan 8.380 nan 0.000 0.445 367 Y N -0.355 119.921 120.300 -0.040 0.000 2.717 367 Y HA 0.548 5.098 4.550 0.001 0.000 0.250 367 Y C 0.097 175.995 175.900 -0.002 0.000 1.149 367 Y CA -0.794 57.280 58.100 -0.043 0.000 1.211 367 Y CB 0.270 38.668 38.460 -0.103 0.000 1.289 367 Y HN 0.187 nan 8.280 nan 0.000 0.552 368 A N 1.329 124.192 122.820 0.071 0.000 2.454 368 A HA 0.376 4.696 4.320 0.001 0.000 0.260 368 A C 0.532 178.096 177.584 -0.034 0.000 1.106 368 A CA -0.137 51.931 52.037 0.052 0.000 0.780 368 A CB 0.492 19.535 19.000 0.073 0.000 1.044 368 A HN 0.319 nan 8.150 nan 0.000 0.498 369 K N 1.217 121.590 120.400 -0.046 0.000 2.324 369 K HA 0.094 4.414 4.320 0.001 0.000 0.222 369 K C 0.513 177.096 176.600 -0.028 0.000 1.107 369 K CA 0.885 57.130 56.287 -0.071 0.000 0.873 369 K CB -0.252 32.182 32.500 -0.109 0.000 1.270 369 K HN 0.710 nan 8.250 nan 0.000 0.456 370 D N 0.332 120.725 120.400 -0.011 0.000 2.301 370 D HA 0.106 4.747 4.640 0.001 0.000 0.206 370 D C 1.038 177.345 176.300 0.011 0.000 0.979 370 D CA 0.654 54.654 54.000 -0.001 0.000 0.874 370 D CB 0.925 41.727 40.800 0.003 0.000 0.968 370 D HN 0.275 nan 8.370 nan 0.000 0.510 371 G N -0.211 108.603 108.800 0.022 0.000 2.731 371 G HA2 0.518 4.479 3.960 0.001 0.000 0.309 371 G HA3 0.518 4.479 3.960 0.001 0.000 0.309 371 G C -1.387 173.541 174.900 0.047 0.000 1.273 371 G CA -0.754 44.364 45.100 0.029 0.000 0.798 371 G HN -0.021 nan 8.290 nan 0.000 0.509 372 L N 1.995 123.248 121.223 0.049 0.000 2.399 372 L HA 0.415 4.756 4.340 0.001 0.000 0.266 372 L C -1.644 175.274 176.870 0.080 0.000 1.114 372 L CA -1.621 53.260 54.840 0.068 0.000 0.804 372 L CB 1.591 43.680 42.059 0.050 0.000 1.146 372 L HN 0.322 nan 8.230 nan 0.000 0.451 373 P HA 0.145 nan 4.420 nan 0.000 0.274 373 P C -0.837 176.475 177.300 0.020 0.000 1.237 373 P CA -0.322 62.847 63.100 0.114 0.000 0.793 373 P CB 0.892 32.736 31.700 0.240 0.000 0.977 374 I N 0.583 121.139 120.570 -0.024 0.000 2.428 374 I HA 0.566 4.737 4.170 0.001 0.000 0.289 374 I C 1.248 177.298 176.117 -0.112 0.000 1.019 374 I CA 0.627 61.896 61.300 -0.052 0.000 1.351 374 I CB 0.060 38.035 38.000 -0.043 0.000 1.412 374 I HN 0.739 nan 8.210 nan 0.000 0.513 375 G N 5.884 114.625 108.800 -0.099 0.000 2.359 375 G HA2 -0.021 3.940 3.960 0.001 0.000 0.303 375 G HA3 -0.021 3.940 3.960 0.001 0.000 0.303 375 G C -1.247 173.588 174.900 -0.109 0.000 1.293 375 G CA -0.954 44.068 45.100 -0.130 0.000 0.964 375 G HN 0.524 nan 8.290 nan 0.000 0.531 376 E N 0.734 120.857 120.200 -0.128 0.000 2.217 376 E HA 0.328 4.679 4.350 0.001 0.000 0.279 376 E C 0.338 176.878 176.600 -0.099 0.000 1.068 376 E CA -0.197 56.134 56.400 -0.115 0.000 0.882 376 E CB 0.798 30.417 29.700 -0.136 0.000 1.039 376 E HN 0.379 nan 8.360 nan 0.000 0.418 377 R N 2.036 122.489 120.500 -0.078 0.000 2.370 377 R HA 0.158 4.499 4.340 0.001 0.000 0.309 377 R C -0.125 176.133 176.300 -0.070 0.000 1.059 377 R CA -0.192 55.876 56.100 -0.052 0.000 0.981 377 R CB 0.277 30.551 30.300 -0.043 0.000 0.972 377 R HN 0.334 nan 8.270 nan 0.000 0.437 378 V N 0.894 120.791 119.914 -0.028 0.000 2.925 378 V HA 0.611 4.732 4.120 0.001 0.000 0.311 378 V C -0.340 175.749 176.094 -0.008 0.000 1.104 378 V CA -1.111 61.181 62.300 -0.013 0.000 0.954 378 V CB 2.127 34.005 31.823 0.092 0.000 1.022 378 V HN 0.565 nan 8.190 nan 0.000 0.427 379 I N 2.876 123.418 120.570 -0.047 0.000 2.412 379 I HA 0.649 4.820 4.170 0.001 0.000 0.296 379 I C -0.681 175.348 176.117 -0.146 0.000 0.987 379 I CA -0.957 60.267 61.300 -0.127 0.000 1.180 379 I CB 2.103 40.006 38.000 -0.161 0.000 1.340 379 I HN 0.487 nan 8.210 nan 0.000 0.455 380 V N 5.985 125.680 119.914 -0.365 0.000 2.448 380 V HA 0.498 4.619 4.120 0.001 0.000 0.295 380 V C -0.582 175.312 176.094 -0.333 0.000 1.025 380 V CA -0.497 61.609 62.300 -0.323 0.000 0.859 380 V CB 1.467 32.968 31.823 -0.538 0.000 0.988 380 V HN 0.917 nan 8.190 nan 0.000 0.431 381 H N 1.977 120.778 119.070 -0.448 0.000 2.990 381 H HA 0.970 5.526 4.556 0.001 0.000 0.343 381 H C -0.216 174.569 175.328 -0.905 0.000 1.270 381 H CA -0.468 55.058 56.048 -0.870 0.000 1.118 381 H CB 2.491 31.914 29.762 -0.565 0.000 1.861 381 H HN 0.958 nan 8.280 nan 0.000 0.544 382 G N -0.267 107.663 108.800 -1.449 0.000 2.336 382 G HA2 0.291 4.252 3.960 0.001 0.000 0.286 382 G HA3 0.291 4.252 3.960 0.001 0.000 0.286 382 G C -2.413 172.024 174.900 -0.772 0.000 1.269 382 G CA -1.027 43.567 45.100 -0.843 0.000 0.873 382 G HN 0.511 nan 8.290 nan 0.000 0.494 383 Y N -1.098 119.147 120.300 -0.093 0.000 2.462 383 Y HA 0.631 5.181 4.550 0.001 0.000 0.346 383 Y C 0.106 176.029 175.900 0.038 0.000 0.976 383 Y CA -0.893 57.232 58.100 0.042 0.000 1.044 383 Y CB 2.665 41.136 38.460 0.019 0.000 1.230 383 Y HN 0.352 nan 8.280 nan 0.000 0.455 384 V N 4.302 124.344 119.914 0.214 0.000 2.398 384 V HA 0.637 4.758 4.120 0.001 0.000 0.286 384 V C -0.233 175.923 176.094 0.104 0.000 1.026 384 V CA -0.890 61.465 62.300 0.092 0.000 0.868 384 V CB 1.273 33.130 31.823 0.057 0.000 0.982 384 V HN 0.759 nan 8.190 nan 0.000 0.443 385 R N 2.079 122.611 120.500 0.054 0.000 2.855 385 R HA 0.592 4.933 4.340 0.001 0.000 0.266 385 R C -1.374 174.941 176.300 0.026 0.000 1.034 385 R CA -0.991 55.137 56.100 0.047 0.000 0.944 385 R CB 1.889 32.203 30.300 0.023 0.000 1.219 385 R HN 0.840 nan 8.270 nan 0.000 0.474 386 D N -0.753 119.667 120.400 0.034 0.000 2.478 386 D HA -0.034 4.606 4.640 0.001 0.000 0.263 386 D C 0.707 176.969 176.300 -0.063 0.000 1.153 386 D CA -0.667 53.343 54.000 0.017 0.000 1.038 386 D CB 0.494 41.338 40.800 0.074 0.000 1.120 386 D HN 0.586 nan 8.370 nan 0.000 0.564 387 Q N -0.835 118.848 119.800 -0.196 0.000 2.439 387 Q HA -0.114 4.226 4.340 0.001 0.000 0.211 387 Q C 0.323 176.027 176.000 -0.493 0.000 0.978 387 Q CA 1.077 56.659 55.803 -0.369 0.000 0.897 387 Q CB -0.441 28.004 28.738 -0.488 0.000 0.956 387 Q HN 0.441 nan 8.270 nan 0.000 0.483 388 F N 0.330 120.308 119.950 0.047 0.000 2.660 388 F HA 0.405 4.932 4.527 0.001 0.000 0.302 388 F C 1.492 177.316 175.800 0.039 0.000 1.103 388 F CA 0.144 58.174 58.000 0.050 0.000 1.340 388 F CB 0.622 39.664 39.000 0.070 0.000 1.048 388 F HN 0.252 nan 8.300 nan 0.000 0.551 389 G N 0.687 109.546 108.800 0.099 0.000 2.179 389 G HA2 -0.317 3.643 3.960 0.001 0.000 0.260 389 G HA3 -0.317 3.643 3.960 0.001 0.000 0.260 389 G C 0.531 175.478 174.900 0.077 0.000 0.977 389 G CA -0.383 44.758 45.100 0.067 0.000 0.641 389 G HN 0.366 nan 8.290 nan 0.000 0.533 390 R N 1.289 121.856 120.500 0.112 0.000 2.441 390 R HA 0.448 4.788 4.340 0.001 0.000 0.284 390 R C -2.217 174.128 176.300 0.075 0.000 1.070 390 R CA -1.559 54.599 56.100 0.096 0.000 1.047 390 R CB 0.692 31.059 30.300 0.111 0.000 1.016 390 R HN 0.148 nan 8.270 nan 0.000 0.477 391 P HA -0.000 nan 4.420 nan 0.000 0.271 391 P C -0.566 176.786 177.300 0.086 0.000 1.218 391 P CA -0.127 63.029 63.100 0.094 0.000 0.780 391 P CB 0.674 32.441 31.700 0.111 0.000 0.901 392 V N 4.269 124.240 119.914 0.095 0.000 2.318 392 V HA 0.189 4.310 4.120 0.001 0.000 0.271 392 V C 0.619 176.769 176.094 0.095 0.000 1.030 392 V CA -0.336 62.012 62.300 0.081 0.000 0.844 392 V CB 0.312 32.178 31.823 0.071 0.000 1.015 392 V HN 0.438 nan 8.190 nan 0.000 0.460 393 K N 4.272 124.727 120.400 0.091 0.000 2.156 393 K HA 0.457 4.778 4.320 0.001 0.000 0.271 393 K C 0.359 177.020 176.600 0.102 0.000 0.995 393 K CA -0.668 55.677 56.287 0.098 0.000 0.890 393 K CB 0.582 33.138 32.500 0.093 0.000 1.073 393 K HN 0.584 nan 8.250 nan 0.000 0.454 394 N N -0.193 118.564 118.700 0.096 0.000 2.735 394 N HA -0.194 4.547 4.740 0.001 0.000 0.248 394 N C -0.915 174.670 175.510 0.125 0.000 1.083 394 N CA 0.976 54.088 53.050 0.103 0.000 0.703 394 N CB -1.115 37.450 38.487 0.130 0.000 1.005 394 N HN 0.771 nan 8.380 nan 0.000 0.550 395 A N 0.185 123.064 122.820 0.098 0.000 2.340 395 A HA 0.546 4.866 4.320 0.001 0.000 0.268 395 A C 0.469 178.105 177.584 0.086 0.000 1.100 395 A CA -0.495 51.603 52.037 0.102 0.000 0.803 395 A CB 0.755 19.796 19.000 0.068 0.000 1.043 395 A HN 0.283 nan 8.150 nan 0.000 0.488 396 L N 3.482 124.773 121.223 0.113 0.000 2.278 396 L HA 0.493 4.833 4.340 0.001 0.000 0.287 396 L C -0.577 176.304 176.870 0.019 0.000 1.072 396 L CA 0.277 55.148 54.840 0.051 0.000 0.819 396 L CB 0.809 42.817 42.059 -0.085 0.000 1.176 396 L HN 0.353 nan 8.230 nan 0.000 0.435 397 V N 5.472 125.389 119.914 0.004 0.000 2.384 397 V HA 0.477 4.598 4.120 0.001 0.000 0.287 397 V C -0.130 175.970 176.094 0.010 0.000 1.020 397 V CA -0.661 61.629 62.300 -0.017 0.000 0.850 397 V CB 1.297 33.034 31.823 -0.144 0.000 0.987 397 V HN 0.753 nan 8.190 nan 0.000 0.436 398 E N 3.064 123.302 120.200 0.063 0.000 2.199 398 E HA 0.724 5.074 4.350 0.001 0.000 0.269 398 E C -0.974 175.735 176.600 0.181 0.000 0.899 398 E CA -0.644 55.809 56.400 0.090 0.000 0.772 398 E CB 2.732 32.485 29.700 0.088 0.000 1.155 398 E HN 0.620 nan 8.360 nan 0.000 0.408 399 V N -0.269 119.713 119.914 0.114 0.000 3.040 399 V HA 0.881 5.002 4.120 0.001 0.000 0.312 399 V C -1.579 174.693 176.094 0.297 0.000 1.115 399 V CA -0.865 61.496 62.300 0.102 0.000 0.998 399 V CB 1.164 32.828 31.823 -0.266 0.000 1.042 399 V HN 0.880 nan 8.190 nan 0.000 0.433 400 W N 2.595 123.905 121.300 0.015 0.000 3.248 400 W HA 0.849 5.510 4.660 0.002 0.000 0.311 400 W C -1.235 175.399 176.519 0.191 0.000 1.258 400 W CA -0.324 57.052 57.345 0.052 0.000 1.191 400 W CB 0.990 30.457 29.460 0.012 0.000 1.389 400 W HN 1.102 nan 8.180 nan 0.000 0.561 401 Q N 1.784 121.777 119.800 0.322 0.000 2.738 401 Q HA 0.777 5.118 4.340 0.001 0.000 0.301 401 Q C -1.359 174.612 176.000 -0.048 0.000 0.901 401 Q CA -1.196 54.701 55.803 0.156 0.000 0.756 401 Q CB 1.463 30.224 28.738 0.037 0.000 1.463 401 Q HN 0.990 nan 8.270 nan 0.000 0.432 402 A N 0.687 123.144 122.820 -0.604 0.000 2.272 402 A HA 0.458 4.778 4.320 0.001 0.000 0.275 402 A C -0.098 177.333 177.584 -0.255 0.000 1.096 402 A CA -0.120 51.417 52.037 -0.834 0.000 0.822 402 A CB -0.016 18.371 19.000 -1.023 0.000 1.088 402 A HN 0.848 nan 8.150 nan 0.000 0.495 403 N N -0.547 118.027 118.700 -0.210 0.000 2.443 403 N HA 0.410 5.150 4.740 0.001 0.000 0.294 403 N C 1.008 176.322 175.510 -0.326 0.000 1.289 403 N CA -0.112 52.710 53.050 -0.381 0.000 0.966 403 N CB 0.729 39.075 38.487 -0.237 0.000 1.122 403 N HN 0.499 nan 8.380 nan 0.000 0.569 404 A N -0.119 122.491 122.820 -0.350 0.000 2.070 404 A HA -0.095 4.226 4.320 0.001 0.000 0.220 404 A C 1.975 179.501 177.584 -0.096 0.000 1.159 404 A CA 1.238 53.143 52.037 -0.221 0.000 0.656 404 A CB -0.814 18.062 19.000 -0.206 0.000 0.800 404 A HN 0.652 nan 8.150 nan 0.000 0.453 405 S N -1.657 114.008 115.700 -0.058 0.000 2.562 405 S HA 0.328 4.798 4.470 0.001 0.000 0.221 405 S C 1.443 176.154 174.600 0.184 0.000 0.975 405 S CA 0.806 59.034 58.200 0.046 0.000 0.918 405 S CB 0.018 63.228 63.200 0.017 0.000 0.772 405 S HN 1.623 nan 8.310 nan 0.000 0.531 406 G N 1.629 110.486 108.800 0.096 0.000 2.141 406 G HA2 -0.252 3.708 3.960 0.001 0.000 0.242 406 G HA3 -0.252 3.708 3.960 0.001 0.000 0.242 406 G C 0.023 174.954 174.900 0.050 0.000 0.982 406 G CA -0.088 45.111 45.100 0.165 0.000 0.662 406 G HN 0.446 nan 8.290 nan 0.000 0.527 407 R N -0.041 120.465 120.500 0.011 0.000 2.346 407 R HA 0.685 5.026 4.340 0.001 0.000 0.311 407 R C -0.413 175.819 176.300 -0.114 0.000 0.983 407 R CA -0.881 55.238 56.100 0.032 0.000 0.880 407 R CB 0.245 30.596 30.300 0.084 0.000 1.100 407 R HN 0.163 nan 8.270 nan 0.000 0.453 408 Y N 2.120 122.406 120.300 -0.023 0.000 2.335 408 Y HA 0.352 4.902 4.550 0.000 0.000 0.323 408 Y C 0.832 176.762 175.900 0.051 0.000 1.224 408 Y CA -0.376 57.730 58.100 0.010 0.000 1.241 408 Y CB 1.196 39.633 38.460 -0.039 0.000 1.235 408 Y HN 0.387 nan 8.280 nan 0.000 0.492 409 R N 3.664 124.290 120.500 0.209 0.000 3.235 409 R HA 0.138 4.479 4.340 0.001 0.000 0.232 409 R C -1.331 175.041 176.300 0.120 0.000 1.475 409 R CA 0.045 56.205 56.100 0.100 0.000 1.405 409 R CB -0.489 29.800 30.300 -0.019 0.000 1.266 409 R HN 0.705 nan 8.270 nan 0.000 0.650 410 H N 3.438 122.532 119.070 0.041 0.000 2.865 410 H HA 0.221 4.778 4.556 0.001 0.000 0.362 410 H C -1.999 173.323 175.328 -0.011 0.000 1.114 410 H CA -1.829 54.213 56.048 -0.010 0.000 1.208 410 H CB 2.587 32.323 29.762 -0.043 0.000 1.727 410 H HN 0.246 nan 8.280 nan 0.000 0.534 411 P HA -0.151 nan 4.420 nan 0.000 0.216 411 P C 0.441 177.810 177.300 0.116 0.000 1.153 411 P CA 1.347 64.423 63.100 -0.040 0.000 0.858 411 P CB 0.315 31.931 31.700 -0.140 0.000 0.789 412 N N -0.360 118.526 118.700 0.311 0.000 2.571 412 N HA -0.056 4.684 4.740 0.001 0.000 0.189 412 N C 0.247 175.818 175.510 0.102 0.000 1.154 412 N CA -0.077 53.084 53.050 0.184 0.000 0.907 412 N CB -0.215 38.356 38.487 0.141 0.000 0.977 412 N HN 0.150 nan 8.380 nan 0.000 0.449 413 D N 0.835 121.311 120.400 0.127 0.000 2.427 413 D HA 0.105 4.746 4.640 0.001 0.000 0.226 413 D C 0.019 176.388 176.300 0.114 0.000 1.076 413 D CA -0.278 53.782 54.000 0.101 0.000 0.849 413 D CB 0.787 41.667 40.800 0.133 0.000 1.052 413 D HN -0.095 nan 8.370 nan 0.000 0.515 414 Q N 2.787 122.653 119.800 0.111 0.000 2.188 414 Q HA 0.020 4.360 4.340 0.001 0.000 0.212 414 Q C -0.282 175.803 176.000 0.141 0.000 0.846 414 Q CA -0.562 55.302 55.803 0.102 0.000 0.989 414 Q CB -0.107 28.677 28.738 0.076 0.000 1.114 414 Q HN 0.547 nan 8.270 nan 0.000 0.488 415 Y N 0.991 121.309 120.300 0.029 0.000 2.702 415 Y HA -0.112 4.438 4.550 0.001 0.000 0.336 415 Y C 1.366 177.287 175.900 0.035 0.000 1.235 415 Y CA -0.127 57.990 58.100 0.029 0.000 1.492 415 Y CB 0.460 38.937 38.460 0.027 0.000 1.308 415 Y HN 0.162 nan 8.280 nan 0.000 0.589 416 I N 3.804 124.145 120.570 -0.382 0.000 2.756 416 I HA 0.001 4.171 4.170 0.001 0.000 0.262 416 I C 1.189 176.949 176.117 -0.595 0.000 1.225 416 I CA 0.765 61.822 61.300 -0.405 0.000 1.472 416 I CB -0.674 37.195 38.000 -0.219 0.000 1.094 416 I HN 0.848 nan 8.210 nan 0.000 0.454 417 G N 1.285 109.344 108.800 -1.236 0.000 2.353 417 G HA2 0.297 4.257 3.960 0.001 0.000 0.239 417 G HA3 0.297 4.257 3.960 0.001 0.000 0.239 417 G C 0.082 174.840 174.900 -0.236 0.000 1.295 417 G CA 0.123 44.867 45.100 -0.594 0.000 0.884 417 G HN 0.497 nan 8.290 nan 0.000 0.537 418 A N 3.858 126.602 122.820 -0.126 0.000 2.462 418 A HA 0.511 4.831 4.320 0.001 0.000 0.243 418 A C 0.811 178.379 177.584 -0.026 0.000 1.076 418 A CA -0.289 51.709 52.037 -0.064 0.000 0.773 418 A CB 0.278 19.253 19.000 -0.043 0.000 1.010 418 A HN 0.627 nan 8.150 nan 0.000 0.493 419 M N 1.653 121.253 119.600 -0.001 0.000 2.241 419 M HA 0.149 4.629 4.480 0.001 0.000 0.335 419 M C -0.281 176.046 176.300 0.044 0.000 1.122 419 M CA 0.075 55.396 55.300 0.034 0.000 1.164 419 M CB 0.751 33.379 32.600 0.046 0.000 1.459 419 M HN 0.764 nan 8.290 nan 0.000 0.461 420 D N 4.053 124.502 120.400 0.082 0.000 2.425 420 D HA 0.339 4.980 4.640 0.001 0.000 0.240 420 D C -1.840 174.555 176.300 0.158 0.000 1.080 420 D CA -1.728 52.331 54.000 0.098 0.000 0.836 420 D CB 1.885 42.740 40.800 0.092 0.000 1.125 420 D HN 0.228 nan 8.370 nan 0.000 0.525 421 P HA -0.053 nan 4.420 nan 0.000 0.225 421 P C 0.061 177.486 177.300 0.208 0.000 1.148 421 P CA 0.730 63.922 63.100 0.153 0.000 0.779 421 P CB 0.358 32.109 31.700 0.087 0.000 0.780 422 N N -1.892 116.939 118.700 0.218 0.000 2.214 422 N HA 0.164 4.905 4.740 0.001 0.000 0.214 422 N C -0.636 175.110 175.510 0.393 0.000 1.132 422 N CA -0.297 52.901 53.050 0.247 0.000 0.856 422 N CB 0.048 38.630 38.487 0.157 0.000 1.020 422 N HN 0.051 nan 8.380 nan 0.000 0.509 423 F N -0.664 119.415 119.950 0.215 0.000 2.540 423 F HA 0.601 5.128 4.527 0.001 0.000 0.317 423 F C 0.959 176.707 175.800 -0.088 0.000 1.104 423 F CA -0.871 57.194 58.000 0.109 0.000 0.913 423 F CB 1.594 40.613 39.000 0.031 0.000 1.170 423 F HN -0.096 nan 8.300 nan 0.000 0.450 424 G N 1.458 109.721 108.800 -0.896 0.000 2.763 424 G HA2 0.375 4.336 3.960 0.001 0.000 0.205 424 G HA3 0.375 4.336 3.960 0.001 0.000 0.205 424 G C 0.936 175.379 174.900 -0.763 0.000 1.137 424 G CA 0.265 44.725 45.100 -1.066 0.000 0.839 424 G HN 1.697 nan 8.290 nan 0.000 0.596 425 G N -1.276 106.877 108.800 -1.079 0.000 2.134 425 G HA2 -0.105 3.855 3.960 0.001 0.000 0.209 425 G HA3 -0.105 3.855 3.960 0.001 0.000 0.209 425 G C 0.283 175.097 174.900 -0.143 0.000 0.993 425 G CA 0.483 45.283 45.100 -0.500 0.000 0.669 425 G HN 1.617 nan 8.290 nan 0.000 0.519 426 C N -0.929 118.251 119.300 -0.201 0.000 2.898 426 C HA 1.084 5.545 4.460 0.001 0.000 0.304 426 C C 0.630 175.576 174.990 -0.074 0.000 1.237 426 C CA 0.010 58.998 59.018 -0.049 0.000 1.529 426 C CB 1.712 29.432 27.740 -0.032 0.000 2.021 426 C HN 1.841 nan 8.230 nan 0.000 0.474 427 G N 1.394 110.164 108.800 -0.050 0.000 2.649 427 G HA2 0.928 4.888 3.960 0.001 0.000 0.290 427 G HA3 0.928 4.888 3.960 0.001 0.000 0.290 427 G C -1.690 173.187 174.900 -0.038 0.000 1.426 427 G CA -0.879 44.188 45.100 -0.056 0.000 0.794 427 G HN 1.349 nan 8.290 nan 0.000 0.483 428 R N -1.722 118.792 120.500 0.024 0.000 2.692 428 R HA 0.815 5.156 4.340 0.001 0.000 0.269 428 R C -1.541 174.856 176.300 0.161 0.000 1.030 428 R CA -1.008 55.147 56.100 0.091 0.000 0.882 428 R CB 1.443 31.822 30.300 0.132 0.000 1.250 428 R HN 0.574 nan 8.270 nan 0.000 0.465 429 M N 1.200 120.869 119.600 0.115 0.000 2.732 429 M HA 0.416 4.897 4.480 0.001 0.000 0.272 429 M C -1.578 174.643 176.300 -0.131 0.000 1.203 429 M CA -0.580 54.708 55.300 -0.020 0.000 0.841 429 M CB 2.510 35.138 32.600 0.047 0.000 1.685 429 M HN 0.432 nan 8.290 nan 0.000 0.492 430 L N 1.128 122.195 121.223 -0.260 0.000 2.329 430 L HA 0.693 5.034 4.340 0.001 0.000 0.279 430 L C 0.124 176.967 176.870 -0.045 0.000 1.014 430 L CA -0.875 53.860 54.840 -0.175 0.000 0.814 430 L CB 2.182 44.082 42.059 -0.264 0.000 1.257 430 L HN 0.864 nan 8.230 nan 0.000 0.424 431 T N -2.082 112.484 114.554 0.021 0.000 2.898 431 T HA 0.205 4.555 4.350 0.001 0.000 0.301 431 T C -0.107 174.639 174.700 0.076 0.000 1.049 431 T CA -0.958 61.186 62.100 0.073 0.000 1.095 431 T CB 1.067 69.993 68.868 0.097 0.000 0.976 431 T HN 0.619 nan 8.240 nan 0.000 0.539 432 D N 0.607 121.073 120.400 0.112 0.000 2.425 432 D HA 0.137 4.778 4.640 0.001 0.000 0.274 432 D C 0.645 177.015 176.300 0.117 0.000 1.242 432 D CA -0.700 53.367 54.000 0.111 0.000 1.060 432 D CB 0.004 40.886 40.800 0.137 0.000 1.112 432 D HN 0.432 nan 8.370 nan 0.000 0.561 433 D N -1.272 119.191 120.400 0.105 0.000 2.350 433 D HA -0.079 4.561 4.640 0.001 0.000 0.216 433 D C 0.567 176.937 176.300 0.118 0.000 0.968 433 D CA 0.602 54.661 54.000 0.099 0.000 0.894 433 D CB -0.126 40.721 40.800 0.078 0.000 0.909 433 D HN 0.319 nan 8.370 nan 0.000 0.520 434 N N -0.329 118.464 118.700 0.156 0.000 2.280 434 N HA 0.085 4.825 4.740 0.001 0.000 0.192 434 N C 1.316 177.003 175.510 0.293 0.000 1.109 434 N CA 0.563 53.734 53.050 0.203 0.000 0.855 434 N CB 1.330 39.958 38.487 0.235 0.000 0.974 434 N HN 0.169 nan 8.380 nan 0.000 0.482 435 G N 0.762 109.705 108.800 0.237 0.000 2.159 435 G HA2 -0.323 3.638 3.960 0.001 0.000 0.256 435 G HA3 -0.323 3.638 3.960 0.001 0.000 0.256 435 G C -0.134 174.912 174.900 0.244 0.000 0.977 435 G CA 0.115 45.357 45.100 0.237 0.000 0.652 435 G HN 0.468 nan 8.290 nan 0.000 0.531 436 Y N 1.387 121.695 120.300 0.014 0.000 2.346 436 Y HA 0.558 5.108 4.550 0.000 0.000 0.330 436 Y C 0.336 176.178 175.900 -0.098 0.000 1.178 436 Y CA -0.752 57.167 58.100 -0.303 0.000 1.331 436 Y CB 0.369 38.599 38.460 -0.383 0.000 1.253 436 Y HN 0.551 nan 8.280 nan 0.000 0.529 437 Y N 3.454 123.222 120.300 -0.886 0.000 2.581 437 Y HA 0.752 5.303 4.550 0.000 0.000 0.345 437 Y C -2.043 173.406 175.900 -0.751 0.000 1.036 437 Y CA -1.756 56.003 58.100 -0.569 0.000 1.042 437 Y CB 1.200 39.521 38.460 -0.231 0.000 1.289 437 Y HN 0.553 nan 8.280 nan 0.000 0.471 438 V N 4.667 124.389 119.914 -0.319 0.000 2.891 438 V HA 0.783 4.903 4.120 0.001 0.000 0.304 438 V C -1.968 174.226 176.094 0.167 0.000 1.171 438 V CA -0.893 61.263 62.300 -0.241 0.000 0.943 438 V CB 1.671 33.362 31.823 -0.219 0.000 1.037 438 V HN 1.090 nan 8.190 nan 0.000 0.427 439 F N 4.059 124.051 119.950 0.069 0.000 2.685 439 F HA 0.878 5.405 4.527 0.001 0.000 0.315 439 F C -0.920 174.947 175.800 0.112 0.000 1.126 439 F CA -1.103 56.967 58.000 0.115 0.000 0.950 439 F CB 1.693 40.796 39.000 0.171 0.000 1.360 439 F HN 0.683 nan 8.300 nan 0.000 0.469 440 R N 1.067 121.753 120.500 0.311 0.000 2.750 440 R HA 0.781 5.121 4.340 0.001 0.000 0.281 440 R C -1.471 175.021 176.300 0.320 0.000 0.972 440 R CA -0.190 56.011 56.100 0.169 0.000 0.912 440 R CB 2.256 32.630 30.300 0.123 0.000 1.187 440 R HN 1.107 nan 8.270 nan 0.000 0.464 441 T N 2.306 117.011 114.554 0.251 0.000 2.653 441 T HA 0.415 4.765 4.350 0.001 0.000 0.306 441 T C -1.659 173.164 174.700 0.205 0.000 1.426 441 T CA -0.625 61.680 62.100 0.342 0.000 1.008 441 T CB 0.926 70.092 68.868 0.496 0.000 1.692 441 T HN 0.341 nan 8.240 nan 0.000 0.483 442 I N 2.706 123.380 120.570 0.174 0.000 2.377 442 I HA 0.405 4.576 4.170 0.001 0.000 0.293 442 I C 0.437 176.477 176.117 -0.129 0.000 0.987 442 I CA -0.704 60.548 61.300 -0.081 0.000 1.185 442 I CB 1.477 39.242 38.000 -0.391 0.000 1.341 442 I HN 0.679 nan 8.210 nan 0.000 0.455 443 K N 8.519 128.808 120.400 -0.184 0.000 2.447 443 K HA 0.154 4.474 4.320 0.001 0.000 0.281 443 K C -2.204 174.221 176.600 -0.291 0.000 1.031 443 K CA -0.938 55.163 56.287 -0.310 0.000 1.019 443 K CB 0.493 32.714 32.500 -0.465 0.000 0.918 443 K HN 0.305 nan 8.250 nan 0.000 0.476 444 P HA 0.071 nan 4.420 nan 0.000 0.272 444 P C -0.294 176.908 177.300 -0.163 0.000 1.223 444 P CA -0.355 62.623 63.100 -0.202 0.000 0.784 444 P CB 1.012 32.607 31.700 -0.175 0.000 0.923 445 G N 2.202 110.945 108.800 -0.096 0.000 2.476 445 G HA2 0.505 4.465 3.960 0.001 0.000 0.286 445 G HA3 0.505 4.465 3.960 0.001 0.000 0.286 445 G C -2.636 172.320 174.900 0.093 0.000 1.177 445 G CA -1.442 43.657 45.100 -0.001 0.000 0.870 445 G HN 0.312 nan 8.290 nan 0.000 0.528 446 P HA 0.337 nan 4.420 nan 0.000 0.273 446 P C -1.153 176.320 177.300 0.288 0.000 1.250 446 P CA -0.046 63.140 63.100 0.144 0.000 0.793 446 P CB 0.401 32.214 31.700 0.188 0.000 1.011 447 Y N -3.685 116.739 120.300 0.206 0.000 2.638 447 Y HA 0.703 5.254 4.550 0.001 0.000 0.335 447 Y C -3.173 172.488 175.900 -0.398 0.000 1.155 447 Y CA -3.173 54.855 58.100 -0.119 0.000 1.046 447 Y CB 0.318 38.653 38.460 -0.209 0.000 1.303 447 Y HN 0.166 nan 8.280 nan 0.000 0.460 448 P HA 0.290 nan 4.420 nan 0.000 0.284 448 P C -1.239 175.933 177.300 -0.212 0.000 1.258 448 P CA 0.059 62.458 63.100 -1.167 0.000 0.824 448 P CB 1.731 32.394 31.700 -1.729 0.000 1.038 449 W N 1.207 122.282 121.300 -0.375 0.000 3.025 449 W HA 0.526 5.186 4.660 0.000 0.000 0.343 449 W C -1.616 174.832 176.519 -0.119 0.000 1.246 449 W CA -1.182 56.080 57.345 -0.139 0.000 1.178 449 W CB 0.842 30.319 29.460 0.029 0.000 1.463 449 W HN 0.318 nan 8.180 nan 0.000 0.578 450 R N 2.625 123.134 120.500 0.016 0.000 2.233 450 R HA 0.227 4.567 4.340 0.001 0.000 0.334 450 R C -0.295 175.853 176.300 -0.254 0.000 1.037 450 R CA 0.248 56.247 56.100 -0.169 0.000 0.920 450 R CB 0.422 30.691 30.300 -0.051 0.000 1.137 450 R HN 0.614 nan 8.270 nan 0.000 0.492 451 N N 2.352 120.712 118.700 -0.567 0.000 3.261 451 N HA 0.188 4.928 4.740 0.001 0.000 0.217 451 N C -0.405 174.924 175.510 -0.301 0.000 1.152 451 N CA 0.152 52.904 53.050 -0.497 0.000 1.153 451 N CB 0.613 38.517 38.487 -0.971 0.000 1.474 451 N HN 0.322 nan 8.380 nan 0.000 0.577 452 R N 0.060 120.365 120.500 -0.325 0.000 2.543 452 R HA 0.282 4.623 4.340 0.001 0.000 0.268 452 R C 1.151 177.327 176.300 -0.207 0.000 1.067 452 R CA -0.272 55.712 56.100 -0.194 0.000 1.142 452 R CB 0.646 30.853 30.300 -0.155 0.000 1.110 452 R HN 0.379 nan 8.270 nan 0.000 0.549 453 I N -0.764 119.731 120.570 -0.124 0.000 2.493 453 I HA -0.111 4.060 4.170 0.001 0.000 0.254 453 I C 1.052 177.104 176.117 -0.110 0.000 1.160 453 I CA 1.242 62.478 61.300 -0.107 0.000 1.445 453 I CB -0.490 37.482 38.000 -0.047 0.000 1.086 453 I HN 0.369 nan 8.210 nan 0.000 0.433 454 N N 1.300 119.958 118.700 -0.069 0.000 2.671 454 N HA 0.125 4.865 4.740 0.001 0.000 0.303 454 N C -0.401 175.130 175.510 0.036 0.000 1.351 454 N CA -0.073 52.999 53.050 0.036 0.000 0.991 454 N CB -0.196 38.366 38.487 0.125 0.000 1.307 454 N HN 0.305 nan 8.380 nan 0.000 0.512 455 E N -0.335 119.715 120.200 -0.249 0.000 2.313 455 E HA 0.330 4.680 4.350 0.001 0.000 0.272 455 E C -1.228 175.194 176.600 -0.297 0.000 1.038 455 E CA -0.184 56.025 56.400 -0.319 0.000 0.863 455 E CB 0.660 29.819 29.700 -0.903 0.000 1.060 455 E HN 0.110 nan 8.360 nan 0.000 0.402 456 W N 1.802 123.071 121.300 -0.051 0.000 2.900 456 W HA 0.392 5.052 4.660 0.001 0.000 0.336 456 W C -0.563 176.025 176.519 0.115 0.000 1.064 456 W CA -0.525 56.856 57.345 0.060 0.000 1.237 456 W CB 1.750 31.209 29.460 -0.003 0.000 1.391 456 W HN 0.267 nan 8.180 nan 0.000 0.468 457 S N 4.678 120.497 115.700 0.199 0.000 2.584 457 S HA 0.483 4.953 4.470 0.001 0.000 0.273 457 S C -2.098 172.521 174.600 0.032 0.000 1.311 457 S CA -0.968 57.237 58.200 0.008 0.000 1.034 457 S CB 0.755 63.707 63.200 -0.413 0.000 0.939 457 S HN 0.119 nan 8.310 nan 0.000 0.513 458 P HA 0.242 nan 4.420 nan 0.000 0.274 458 P C -0.920 176.529 177.300 0.248 0.000 1.256 458 P CA -0.550 62.630 63.100 0.133 0.000 0.795 458 P CB 0.297 32.034 31.700 0.062 0.000 1.038 459 A N 1.948 124.892 122.820 0.208 0.000 2.498 459 A HA 0.345 4.665 4.320 0.001 0.000 0.239 459 A C 0.506 178.243 177.584 0.256 0.000 1.068 459 A CA 0.462 52.593 52.037 0.156 0.000 0.766 459 A CB -0.675 18.385 19.000 0.101 0.000 1.003 459 A HN 0.851 nan 8.150 nan 0.000 0.497 460 H N -0.655 118.411 119.070 -0.006 0.000 3.014 460 H HA 0.622 5.178 4.556 0.001 0.000 0.337 460 H C -1.926 173.095 175.328 -0.512 0.000 1.320 460 H CA -1.116 54.689 56.048 -0.404 0.000 1.128 460 H CB 0.975 30.314 29.762 -0.704 0.000 1.862 460 H HN 0.465 nan 8.280 nan 0.000 0.536 461 I N 2.511 122.560 120.570 -0.868 0.000 2.418 461 I HA 0.174 4.345 4.170 0.001 0.000 0.287 461 I C -0.091 175.508 176.117 -0.865 0.000 1.008 461 I CA -0.642 60.175 61.300 -0.805 0.000 1.104 461 I CB 1.624 39.097 38.000 -0.878 0.000 1.264 461 I HN 0.440 nan 8.210 nan 0.000 0.438 462 H N 6.501 125.110 119.070 -0.769 0.000 2.652 462 H HA 0.379 4.936 4.556 0.001 0.000 0.349 462 H C -0.813 173.979 175.328 -0.892 0.000 1.099 462 H CA 0.344 55.700 56.048 -1.153 0.000 1.417 462 H CB 1.206 29.491 29.762 -2.461 0.000 1.457 462 H HN 0.454 nan 8.280 nan 0.000 0.568 463 F N -0.496 119.127 119.950 -0.544 0.000 2.626 463 F HA 0.550 5.077 4.527 0.000 0.000 0.311 463 F C -0.707 175.099 175.800 0.011 0.000 1.088 463 F CA -1.048 56.838 58.000 -0.190 0.000 0.949 463 F CB 1.776 40.748 39.000 -0.046 0.000 1.322 463 F HN 0.364 nan 8.300 nan 0.000 0.461 464 S N 1.874 117.762 115.700 0.313 0.000 2.541 464 S HA 0.850 5.321 4.470 0.001 0.000 0.280 464 S C -1.908 172.809 174.600 0.194 0.000 1.112 464 S CA -0.494 57.829 58.200 0.205 0.000 0.925 464 S CB 1.478 64.822 63.200 0.241 0.000 1.067 464 S HN 0.731 nan 8.310 nan 0.000 0.479 465 L N 4.010 125.309 121.223 0.127 0.000 2.385 465 L HA 0.671 5.012 4.340 0.001 0.000 0.273 465 L C -0.984 175.912 176.870 0.042 0.000 0.990 465 L CA -0.204 54.689 54.840 0.088 0.000 0.821 465 L CB 1.939 44.055 42.059 0.096 0.000 1.279 465 L HN 0.663 nan 8.230 nan 0.000 0.412 466 I N 2.604 123.215 120.570 0.069 0.000 2.439 466 I HA 0.698 4.868 4.170 0.001 0.000 0.285 466 I C 0.131 176.330 176.117 0.137 0.000 1.021 466 I CA -0.105 61.267 61.300 0.120 0.000 1.091 466 I CB 1.776 39.924 38.000 0.247 0.000 1.242 466 I HN 0.797 nan 8.210 nan 0.000 0.439 467 A N 4.732 127.607 122.820 0.091 0.000 3.533 467 A HA 0.413 4.734 4.320 0.001 0.000 0.189 467 A C 0.814 178.431 177.584 0.055 0.000 1.339 467 A CA -0.051 52.032 52.037 0.076 0.000 1.552 467 A CB 0.240 19.269 19.000 0.048 0.000 1.591 467 A HN 0.613 nan 8.150 nan 0.000 0.603 468 D N -0.270 120.163 120.400 0.055 0.000 2.271 468 D HA 0.187 4.828 4.640 0.001 0.000 0.206 468 D C 0.673 177.025 176.300 0.087 0.000 0.967 468 D CA 1.238 55.272 54.000 0.057 0.000 0.867 468 D CB 0.279 41.128 40.800 0.081 0.000 0.960 468 D HN 0.470 nan 8.370 nan 0.000 0.509 469 G N -0.671 108.171 108.800 0.069 0.000 2.571 469 G HA2 0.166 4.126 3.960 0.001 0.000 0.304 469 G HA3 0.166 4.126 3.960 0.001 0.000 0.304 469 G C 0.006 174.896 174.900 -0.016 0.000 1.314 469 G CA -0.738 44.388 45.100 0.044 0.000 0.975 469 G HN 0.090 nan 8.290 nan 0.000 0.485 470 W N 1.902 123.128 121.300 -0.124 0.000 2.342 470 W HA -0.197 4.463 4.660 0.001 0.000 0.297 470 W C 2.077 178.497 176.519 -0.165 0.000 1.213 470 W CA 1.368 58.650 57.345 -0.104 0.000 1.251 470 W CB 0.138 29.564 29.460 -0.057 0.000 1.136 470 W HN 0.613 nan 8.180 nan 0.000 0.526 471 A N 0.497 123.209 122.820 -0.179 0.000 2.032 471 A HA -0.285 4.036 4.320 0.001 0.000 0.221 471 A C 1.780 179.105 177.584 -0.432 0.000 1.165 471 A CA 1.909 53.745 52.037 -0.334 0.000 0.645 471 A CB -0.869 17.916 19.000 -0.357 0.000 0.807 471 A HN 0.571 nan 8.150 nan 0.000 0.453 472 Q N -1.135 118.373 119.800 -0.487 0.000 2.472 472 Q HA 0.010 4.350 4.340 0.001 0.000 0.208 472 Q C 0.716 176.567 176.000 -0.249 0.000 0.958 472 Q CA -0.133 55.472 55.803 -0.330 0.000 0.932 472 Q CB -0.018 28.571 28.738 -0.248 0.000 1.007 472 Q HN 0.490 nan 8.270 nan 0.000 0.508 473 R N 1.673 121.959 120.500 -0.357 0.000 2.494 473 R HA 0.059 4.400 4.340 0.001 0.000 0.291 473 R C -1.189 174.953 176.300 -0.265 0.000 0.953 473 R CA 0.468 56.337 56.100 -0.385 0.000 1.098 473 R CB -0.104 29.722 30.300 -0.789 0.000 0.911 473 R HN 0.033 nan 8.270 nan 0.000 0.407 474 L N 5.418 126.547 121.223 -0.156 0.000 2.482 474 L HA 0.589 4.930 4.340 0.001 0.000 0.263 474 L C -1.488 175.329 176.870 -0.089 0.000 0.957 474 L CA -0.439 54.340 54.840 -0.102 0.000 0.836 474 L CB 1.796 43.843 42.059 -0.020 0.000 1.324 474 L HN 0.693 nan 8.230 nan 0.000 0.406 475 I N 3.371 123.861 120.570 -0.134 0.000 2.498 475 I HA 0.700 4.870 4.170 0.001 0.000 0.290 475 I C -0.347 175.565 176.117 -0.341 0.000 1.032 475 I CA -0.154 61.034 61.300 -0.187 0.000 1.073 475 I CB 2.123 40.098 38.000 -0.042 0.000 1.251 475 I HN 0.753 nan 8.210 nan 0.000 0.426 476 S N 4.580 119.827 115.700 -0.755 0.000 2.873 476 S HA 0.612 5.082 4.470 0.001 0.000 0.303 476 S C -2.110 171.896 174.600 -0.990 0.000 1.222 476 S CA -0.506 57.250 58.200 -0.739 0.000 0.923 476 S CB 1.885 64.763 63.200 -0.538 0.000 1.286 476 S HN 0.678 nan 8.310 nan 0.000 0.571 477 Q N 0.408 119.788 119.800 -0.700 0.000 2.391 477 Q HA 0.620 4.960 4.340 0.001 0.000 0.279 477 Q C -1.568 174.130 176.000 -0.504 0.000 1.028 477 Q CA -0.964 54.428 55.803 -0.685 0.000 0.836 477 Q CB 1.371 29.556 28.738 -0.923 0.000 1.414 477 Q HN 0.604 nan 8.270 nan 0.000 0.397 478 F N -0.599 118.962 119.950 -0.648 0.000 2.538 478 F HA 0.800 5.327 4.527 0.000 0.000 0.325 478 F C -1.413 173.692 175.800 -1.160 0.000 1.066 478 F CA -1.017 56.403 58.000 -0.966 0.000 0.946 478 F CB 0.968 39.017 39.000 -1.586 0.000 1.199 478 F HN 0.537 nan 8.300 nan 0.000 0.473 479 Y N 0.356 120.486 120.300 -0.283 0.000 2.675 479 Y HA 0.687 5.237 4.550 0.001 0.000 0.328 479 Y C -1.037 174.599 175.900 -0.440 0.000 1.092 479 Y CA -1.565 56.364 58.100 -0.285 0.000 1.190 479 Y CB 1.297 39.697 38.460 -0.099 0.000 1.350 479 Y HN 0.485 nan 8.280 nan 0.000 0.525 480 F N 0.113 120.125 119.950 0.105 0.000 2.482 480 F HA 0.287 4.814 4.527 0.000 0.000 0.331 480 F C 0.202 176.064 175.800 0.104 0.000 1.115 480 F CA -1.222 56.758 58.000 -0.035 0.000 0.955 480 F CB 1.400 40.252 39.000 -0.247 0.000 1.136 480 F HN 0.388 nan 8.300 nan 0.000 0.452 481 E N 1.668 122.082 120.200 0.358 0.000 2.708 481 E HA 0.186 4.536 4.350 0.001 0.000 0.260 481 E C 1.169 177.921 176.600 0.252 0.000 0.937 481 E CA 1.406 57.982 56.400 0.293 0.000 0.953 481 E CB 0.228 30.124 29.700 0.326 0.000 0.915 481 E HN 0.951 nan 8.360 nan 0.000 0.487 482 G N 4.119 113.018 108.800 0.165 0.000 2.241 482 G HA2 -0.285 3.675 3.960 0.001 0.000 0.244 482 G HA3 -0.285 3.675 3.960 0.001 0.000 0.244 482 G C 0.114 175.071 174.900 0.095 0.000 0.998 482 G CA 0.125 45.298 45.100 0.122 0.000 0.621 482 G HN 0.720 nan 8.290 nan 0.000 0.519 483 D N 1.818 122.287 120.400 0.115 0.000 2.451 483 D HA 0.295 4.936 4.640 0.001 0.000 0.254 483 D C 2.064 178.384 176.300 0.033 0.000 1.204 483 D CA 0.953 55.003 54.000 0.083 0.000 0.896 483 D CB 0.825 41.703 40.800 0.129 0.000 1.136 483 D HN 0.429 nan 8.370 nan 0.000 0.499 484 T N 1.555 116.116 114.554 0.012 0.000 3.035 484 T HA -0.084 4.266 4.350 0.001 0.000 0.268 484 T C 2.100 176.784 174.700 -0.026 0.000 1.109 484 T CA 0.386 62.480 62.100 -0.011 0.000 1.119 484 T CB -0.082 68.774 68.868 -0.021 0.000 0.900 484 T HN 0.417 nan 8.240 nan 0.000 0.503 485 L N -0.001 121.209 121.223 -0.021 0.000 2.465 485 L HA 0.228 4.569 4.340 0.001 0.000 0.224 485 L C 2.387 179.216 176.870 -0.068 0.000 1.145 485 L CA 0.407 55.233 54.840 -0.023 0.000 0.834 485 L CB -0.543 41.527 42.059 0.018 0.000 0.944 485 L HN 0.253 nan 8.230 nan 0.000 0.451 486 I N 0.108 120.617 120.570 -0.102 0.000 2.264 486 I HA -0.308 3.862 4.170 0.001 0.000 0.248 486 I C 1.619 177.640 176.117 -0.160 0.000 1.111 486 I CA 1.291 62.465 61.300 -0.209 0.000 1.382 486 I CB -0.267 37.624 38.000 -0.182 0.000 1.060 486 I HN 0.318 nan 8.210 nan 0.000 0.418 487 D N -0.080 120.266 120.400 -0.090 0.000 2.363 487 D HA -0.030 4.610 4.640 0.001 0.000 0.220 487 D C 1.809 178.075 176.300 -0.056 0.000 0.994 487 D CA 0.725 54.684 54.000 -0.067 0.000 0.890 487 D CB 0.294 41.069 40.800 -0.043 0.000 0.906 487 D HN 0.247 nan 8.370 nan 0.000 0.530 488 S N -0.395 115.273 115.700 -0.054 0.000 2.559 488 S HA 0.024 4.495 4.470 0.001 0.000 0.226 488 S C 0.806 175.392 174.600 -0.022 0.000 1.030 488 S CA -0.488 57.694 58.200 -0.030 0.000 0.956 488 S CB 0.758 63.950 63.200 -0.012 0.000 0.900 488 S HN 0.314 nan 8.310 nan 0.000 0.510 489 C N 5.488 124.759 119.300 -0.047 0.000 2.638 489 C HA 0.208 4.669 4.460 0.001 0.000 0.410 489 C C -1.181 173.796 174.990 -0.021 0.000 1.404 489 C CA -1.513 57.490 59.018 -0.025 0.000 1.651 489 C CB 0.332 27.996 27.740 -0.127 0.000 2.495 489 C HN 0.314 nan 8.230 nan 0.000 0.606 490 P HA -0.021 nan 4.420 nan 0.000 0.225 490 P C 1.351 178.645 177.300 -0.010 0.000 1.156 490 P CA 1.321 64.441 63.100 0.033 0.000 0.787 490 P CB 0.028 31.770 31.700 0.071 0.000 0.802 491 I N -1.086 119.445 120.570 -0.066 0.000 2.353 491 I HA -0.174 3.996 4.170 0.001 0.000 0.248 491 I C 2.188 178.208 176.117 -0.160 0.000 1.119 491 I CA 0.884 62.029 61.300 -0.258 0.000 1.417 491 I CB -0.472 37.263 38.000 -0.442 0.000 1.078 491 I HN -0.094 nan 8.210 nan 0.000 0.421 492 L N 0.926 122.063 121.223 -0.144 0.000 2.109 492 L HA -0.108 4.232 4.340 0.001 0.000 0.207 492 L C 2.126 178.945 176.870 -0.086 0.000 1.086 492 L CA 1.808 56.567 54.840 -0.134 0.000 0.760 492 L CB -0.551 41.334 42.059 -0.289 0.000 0.910 492 L HN 0.025 nan 8.230 nan 0.000 0.437 493 K N -0.906 119.451 120.400 -0.073 0.000 2.515 493 K HA -0.071 4.250 4.320 0.001 0.000 0.196 493 K C 1.700 178.288 176.600 -0.020 0.000 1.038 493 K CA 1.162 57.424 56.287 -0.042 0.000 0.967 493 K CB -0.225 32.256 32.500 -0.032 0.000 0.780 493 K HN 0.604 nan 8.250 nan 0.000 0.483 494 T N -0.979 113.563 114.554 -0.020 0.000 2.995 494 T HA 0.002 4.352 4.350 0.001 0.000 0.269 494 T C 0.886 175.594 174.700 0.013 0.000 1.091 494 T CA 0.330 62.435 62.100 0.008 0.000 1.128 494 T CB -0.261 68.620 68.868 0.022 0.000 0.891 494 T HN 0.018 nan 8.240 nan 0.000 0.492 495 I N 2.988 123.558 120.570 0.000 0.000 2.452 495 I HA 0.171 4.342 4.170 0.001 0.000 0.287 495 I C -1.439 174.679 176.117 0.000 0.000 1.079 495 I CA -2.258 59.044 61.300 0.004 0.000 1.387 495 I CB 1.515 39.513 38.000 -0.003 0.000 1.404 495 I HN -0.014 nan 8.210 nan 0.000 0.522 496 P HA -0.115 nan 4.420 nan 0.000 0.216 496 P C 0.091 177.391 177.300 0.000 0.000 1.150 496 P CA 1.003 64.108 63.100 0.007 0.000 0.837 496 P CB 0.162 31.870 31.700 0.015 0.000 0.786 497 S N -2.013 113.683 115.700 -0.006 0.000 2.532 497 S HA 0.375 4.845 4.470 0.001 0.000 0.301 497 S C 0.968 175.565 174.600 -0.006 0.000 1.083 497 S CA -0.626 57.571 58.200 -0.006 0.000 1.025 497 S CB 2.352 65.547 63.200 -0.008 0.000 1.056 497 S HN -0.223 nan 8.310 nan 0.000 0.494 498 E N 1.468 121.666 120.200 -0.004 0.000 2.077 498 E HA -0.222 4.128 4.350 0.001 0.000 0.193 498 E C 2.172 178.775 176.600 0.004 0.000 0.989 498 E CA 2.198 58.596 56.400 -0.002 0.000 0.800 498 E CB -0.326 29.373 29.700 -0.001 0.000 0.746 498 E HN 0.869 nan 8.360 nan 0.000 0.452 499 Q N -0.481 119.321 119.800 0.003 0.000 2.170 499 Q HA -0.192 4.149 4.340 0.001 0.000 0.203 499 Q C 1.880 177.885 176.000 0.009 0.000 0.976 499 Q CA 1.155 56.962 55.803 0.007 0.000 0.858 499 Q CB -0.157 28.582 28.738 0.002 0.000 0.907 499 Q HN 0.205 nan 8.270 nan 0.000 0.433 500 Q N 0.893 120.691 119.800 -0.003 0.000 2.187 500 Q HA 0.005 4.345 4.340 0.001 0.000 0.199 500 Q C 2.048 178.063 176.000 0.025 0.000 0.957 500 Q CA 1.056 56.855 55.803 -0.006 0.000 0.857 500 Q CB -0.005 28.706 28.738 -0.045 0.000 0.929 500 Q HN 0.499 nan 8.270 nan 0.000 0.453 501 R N 0.260 120.772 120.500 0.019 0.000 2.096 501 R HA -0.060 4.281 4.340 0.001 0.000 0.235 501 R C 2.264 178.605 176.300 0.068 0.000 1.127 501 R CA 1.037 57.155 56.100 0.031 0.000 0.968 501 R CB -0.142 30.154 30.300 -0.007 0.000 0.861 501 R HN 0.145 nan 8.270 nan 0.000 0.440 502 R N 0.183 120.718 120.500 0.059 0.000 2.189 502 R HA -0.003 4.337 4.340 0.001 0.000 0.223 502 R C 2.008 178.383 176.300 0.125 0.000 1.092 502 R CA 0.972 57.121 56.100 0.082 0.000 0.989 502 R CB -0.123 30.211 30.300 0.057 0.000 0.876 502 R HN 0.183 nan 8.270 nan 0.000 0.457 503 A N 0.644 123.535 122.820 0.118 0.000 2.216 503 A HA -0.018 4.302 4.320 0.001 0.000 0.214 503 A C 1.600 179.373 177.584 0.316 0.000 1.160 503 A CA 0.766 52.893 52.037 0.150 0.000 0.725 503 A CB -0.143 18.907 19.000 0.083 0.000 0.784 503 A HN 0.195 nan 8.150 nan 0.000 0.472 504 L N -0.319 121.094 121.223 0.316 0.000 2.700 504 L HA 0.343 4.684 4.340 0.001 0.000 0.234 504 L C -0.379 176.651 176.870 0.267 0.000 1.156 504 L CA -0.063 55.004 54.840 0.378 0.000 0.946 504 L CB 0.039 42.296 42.059 0.330 0.000 1.216 504 L HN 0.249 nan 8.230 nan 0.000 0.493 505 I N 0.734 121.471 120.570 0.279 0.000 2.339 505 I HA 0.359 4.530 4.170 0.001 0.000 0.290 505 I C 0.530 176.753 176.117 0.177 0.000 0.994 505 I CA -0.410 61.000 61.300 0.182 0.000 1.191 505 I CB 1.638 39.744 38.000 0.177 0.000 1.343 505 I HN -0.034 nan 8.210 nan 0.000 0.458 506 A N 7.701 130.517 122.820 -0.007 0.000 2.363 506 A HA 0.612 4.933 4.320 0.001 0.000 0.270 506 A C -0.416 177.349 177.584 0.301 0.000 1.121 506 A CA -0.380 51.693 52.037 0.058 0.000 0.800 506 A CB 0.428 19.229 19.000 -0.331 0.000 1.052 506 A HN 0.545 nan 8.150 nan 0.000 0.493 507 L N 1.647 123.069 121.223 0.331 0.000 2.322 507 L HA 0.384 4.724 4.340 0.001 0.000 0.279 507 L C 0.815 177.851 176.870 0.276 0.000 1.036 507 L CA -0.213 54.812 54.840 0.309 0.000 0.807 507 L CB 1.040 43.201 42.059 0.170 0.000 1.226 507 L HN 0.932 nan 8.230 nan 0.000 0.433 508 E N 1.684 121.971 120.200 0.144 0.000 2.415 508 E HA -0.069 4.282 4.350 0.001 0.000 0.263 508 E C -0.889 175.687 176.600 -0.040 0.000 0.995 508 E CA 0.071 56.379 56.400 -0.154 0.000 0.915 508 E CB 0.638 30.311 29.700 -0.044 0.000 0.951 508 E HN 0.451 nan 8.360 nan 0.000 0.449 509 D N 4.580 124.974 120.400 -0.010 0.000 2.434 509 D HA 0.121 4.761 4.640 0.001 0.000 0.275 509 D C 0.488 176.708 176.300 -0.133 0.000 1.172 509 D CA -0.293 53.713 54.000 0.011 0.000 0.916 509 D CB 0.506 41.400 40.800 0.157 0.000 1.041 509 D HN 0.447 nan 8.370 nan 0.000 0.501 510 K N 0.169 120.303 120.400 -0.443 0.000 2.103 510 K HA -0.082 4.239 4.320 0.001 0.000 0.207 510 K C 1.482 177.702 176.600 -0.632 0.000 1.048 510 K CA 0.927 56.578 56.287 -1.060 0.000 0.930 510 K CB 0.306 32.356 32.500 -0.750 0.000 0.716 510 K HN 0.120 nan 8.250 nan 0.000 0.444 511 S N 0.990 116.523 115.700 -0.277 0.000 2.474 511 S HA -0.012 4.459 4.470 0.001 0.000 0.235 511 S C 1.058 175.622 174.600 -0.059 0.000 0.997 511 S CA 0.666 58.781 58.200 -0.142 0.000 0.949 511 S CB -0.065 63.087 63.200 -0.079 0.000 0.766 511 S HN 0.331 nan 8.310 nan 0.000 0.517 512 N N 0.492 119.183 118.700 -0.015 0.000 2.270 512 N HA 0.185 4.925 4.740 0.001 0.000 0.198 512 N C -0.551 175.051 175.510 0.152 0.000 1.117 512 N CA 0.046 53.126 53.050 0.050 0.000 0.845 512 N CB 0.052 38.563 38.487 0.039 0.000 0.980 512 N HN 0.207 nan 8.380 nan 0.000 0.486 513 F N 1.314 121.220 119.950 -0.074 0.000 2.545 513 F HA 0.188 4.715 4.527 0.001 0.000 0.348 513 F C 1.208 176.974 175.800 -0.055 0.000 1.163 513 F CA -0.700 57.256 58.000 -0.074 0.000 1.331 513 F CB 0.319 39.280 39.000 -0.065 0.000 1.138 513 F HN -0.192 nan 8.300 nan 0.000 0.602 514 I N 3.578 124.213 120.570 0.108 0.000 2.330 514 I HA 0.137 4.307 4.170 0.001 0.000 0.289 514 I C 0.142 176.288 176.117 0.047 0.000 1.001 514 I CA -0.975 60.356 61.300 0.052 0.000 1.193 514 I CB 0.982 38.988 38.000 0.010 0.000 1.345 514 I HN 0.493 nan 8.210 nan 0.000 0.461 515 E N 6.799 127.031 120.200 0.053 0.000 2.568 515 E HA -0.075 4.276 4.350 0.001 0.000 0.262 515 E C 0.684 177.298 176.600 0.022 0.000 0.961 515 E CA 0.473 56.900 56.400 0.044 0.000 0.945 515 E CB 0.534 30.254 29.700 0.034 0.000 0.924 515 E HN 0.833 nan 8.360 nan 0.000 0.467 516 A N 2.361 125.191 122.820 0.017 0.000 2.799 516 A HA -0.278 4.042 4.320 0.001 0.000 0.287 516 A C 0.555 178.136 177.584 -0.005 0.000 1.484 516 A CA 1.832 53.872 52.037 0.004 0.000 0.813 516 A CB -1.666 17.338 19.000 0.007 0.000 1.009 516 A HN 0.830 nan 8.150 nan 0.000 0.545 517 D N -2.367 118.024 120.400 -0.016 0.000 2.757 517 D HA 0.298 4.938 4.640 0.001 0.000 0.142 517 D C 0.133 176.401 176.300 -0.055 0.000 1.491 517 D CA 1.155 55.141 54.000 -0.024 0.000 1.531 517 D CB 0.176 40.969 40.800 -0.012 0.000 1.709 517 D HN 0.479 nan 8.370 nan 0.000 0.246 518 S N -0.108 115.545 115.700 -0.078 0.000 2.564 518 S HA 0.628 5.099 4.470 0.001 0.000 0.274 518 S C -0.481 173.948 174.600 -0.286 0.000 1.124 518 S CA -0.711 57.405 58.200 -0.140 0.000 0.869 518 S CB 2.848 65.995 63.200 -0.089 0.000 1.105 518 S HN 0.137 nan 8.310 nan 0.000 0.472 519 R N -0.008 120.216 120.500 -0.459 0.000 2.541 519 R HA 0.728 5.069 4.340 0.001 0.000 0.254 519 R C -0.685 175.332 176.300 -0.472 0.000 1.130 519 R CA -0.537 54.955 56.100 -1.014 0.000 1.152 519 R CB 0.920 30.551 30.300 -1.114 0.000 1.222 519 R HN 0.603 nan 8.270 nan 0.000 0.579 520 C N 0.882 119.972 119.300 -0.351 0.000 2.782 520 C HA 0.551 5.012 4.460 0.001 0.000 0.328 520 C C -1.642 173.319 174.990 -0.049 0.000 1.145 520 C CA -0.659 58.331 59.018 -0.046 0.000 1.358 520 C CB 0.389 28.137 27.740 0.015 0.000 1.841 520 C HN 0.712 nan 8.230 nan 0.000 0.477 521 Y N 2.861 123.239 120.300 0.130 0.000 2.429 521 Y HA 0.691 5.241 4.550 0.000 0.000 0.342 521 Y C 0.237 176.239 175.900 0.171 0.000 1.004 521 Y CA -0.456 57.753 58.100 0.181 0.000 1.075 521 Y CB 1.230 39.819 38.460 0.214 0.000 1.214 521 Y HN 0.679 nan 8.280 nan 0.000 0.455 522 R N 2.799 123.471 120.500 0.285 0.000 2.294 522 R HA 0.560 4.901 4.340 0.001 0.000 0.319 522 R C -2.268 174.098 176.300 0.110 0.000 0.984 522 R CA -0.513 55.671 56.100 0.140 0.000 0.861 522 R CB 0.346 30.689 30.300 0.072 0.000 1.104 522 R HN 0.543 nan 8.270 nan 0.000 0.451 523 F N 3.867 123.700 119.950 -0.195 0.000 2.730 523 F HA 0.400 4.927 4.527 -0.000 0.000 0.335 523 F C -1.473 174.247 175.800 -0.134 0.000 1.212 523 F CA -0.994 56.851 58.000 -0.258 0.000 1.016 523 F CB 1.453 40.061 39.000 -0.652 0.000 1.290 523 F HN 0.583 nan 8.300 nan 0.000 0.495 524 D N 5.843 125.785 120.400 -0.764 0.000 2.217 524 D HA 0.595 5.235 4.640 0.001 0.000 0.248 524 D C -0.472 175.337 176.300 -0.819 0.000 1.008 524 D CA 0.085 53.767 54.000 -0.530 0.000 0.914 524 D CB 2.332 42.996 40.800 -0.227 0.000 1.182 524 D HN 0.428 nan 8.370 nan 0.000 0.451 525 I N 0.516 120.820 120.570 -0.443 0.000 2.545 525 I HA 0.259 4.430 4.170 0.001 0.000 0.292 525 I C -0.340 175.702 176.117 -0.126 0.000 1.040 525 I CA -0.493 60.616 61.300 -0.317 0.000 1.068 525 I CB 2.279 40.114 38.000 -0.275 0.000 1.251 525 I HN 0.036 nan 8.210 nan 0.000 0.424 526 T N 6.506 121.019 114.554 -0.068 0.000 2.792 526 T HA 0.647 4.997 4.350 0.001 0.000 0.280 526 T C -0.214 174.487 174.700 0.001 0.000 0.990 526 T CA -0.467 61.611 62.100 -0.037 0.000 0.960 526 T CB 1.175 70.011 68.868 -0.052 0.000 0.939 526 T HN 0.251 nan 8.240 nan 0.000 0.439 527 L N 1.824 123.050 121.223 0.005 0.000 2.298 527 L HA 0.624 4.965 4.340 0.001 0.000 0.268 527 L C 0.725 177.604 176.870 0.016 0.000 1.010 527 L CA -1.462 53.390 54.840 0.020 0.000 0.812 527 L CB 1.131 43.206 42.059 0.026 0.000 1.331 527 L HN 0.408 nan 8.230 nan 0.000 0.450 528 R N -0.316 120.204 120.500 0.034 0.000 2.694 528 R HA 0.403 4.743 4.340 0.001 0.000 0.268 528 R C -0.047 176.395 176.300 0.236 0.000 1.061 528 R CA -0.022 56.134 56.100 0.093 0.000 1.133 528 R CB 0.497 30.861 30.300 0.106 0.000 1.020 528 R HN 0.786 nan 8.270 nan 0.000 0.475 529 G N 1.036 109.955 108.800 0.198 0.000 2.498 529 G HA2 0.445 4.406 3.960 0.001 0.000 0.312 529 G HA3 0.445 4.406 3.960 0.001 0.000 0.312 529 G C -0.835 174.226 174.900 0.267 0.000 1.230 529 G CA -0.852 44.407 45.100 0.264 0.000 0.968 529 G HN 0.405 nan 8.290 nan 0.000 0.481 530 R N 0.204 120.635 120.500 -0.116 0.000 2.459 530 R HA 0.397 4.738 4.340 0.001 0.000 0.281 530 R C 0.135 176.483 176.300 0.080 0.000 1.050 530 R CA -0.487 55.448 56.100 -0.274 0.000 1.055 530 R CB 1.434 31.385 30.300 -0.582 0.000 1.045 530 R HN 0.419 nan 8.270 nan 0.000 0.495 531 R N 0.704 121.251 120.500 0.079 0.000 2.500 531 R HA 0.404 4.745 4.340 0.001 0.000 0.277 531 R C -0.343 176.035 176.300 0.130 0.000 1.026 531 R CA -0.529 55.571 56.100 0.001 0.000 1.058 531 R CB 1.479 31.785 30.300 0.010 0.000 1.078 531 R HN 0.577 nan 8.270 nan 0.000 0.509 532 A N 1.358 124.164 122.820 -0.023 0.000 2.293 532 A HA 0.440 4.761 4.320 0.001 0.000 0.302 532 A C -0.334 177.038 177.584 -0.354 0.000 1.119 532 A CA -0.335 51.502 52.037 -0.332 0.000 0.823 532 A CB 1.030 19.688 19.000 -0.569 0.000 1.097 532 A HN 0.605 nan 8.150 nan 0.000 0.491 533 T N 0.982 115.215 114.554 -0.535 0.000 2.823 533 T HA 0.496 4.847 4.350 0.001 0.000 0.279 533 T C -0.528 173.733 174.700 -0.731 0.000 0.998 533 T CA 0.276 62.137 62.100 -0.398 0.000 0.994 533 T CB 0.554 69.294 68.868 -0.213 0.000 0.960 533 T HN 0.514 nan 8.240 nan 0.000 0.448 534 Y N 0.545 120.653 120.300 -0.320 0.000 2.471 534 Y HA 0.420 4.970 4.550 0.001 0.000 0.249 534 Y C 0.186 175.542 175.900 -0.907 0.000 1.116 534 Y CA -0.396 57.329 58.100 -0.624 0.000 1.240 534 Y CB 0.399 38.393 38.460 -0.778 0.000 1.251 534 Y HN 0.557 nan 8.280 nan 0.000 0.527 535 F N -0.380 119.603 119.950 0.054 0.000 3.142 535 F HA 0.377 4.905 4.527 0.000 0.000 0.166 535 F C 0.367 176.166 175.800 -0.002 0.000 1.598 535 F CA -1.340 56.679 58.000 0.031 0.000 0.920 535 F CB -0.590 38.433 39.000 0.039 0.000 1.949 535 F HN -0.460 nan 8.300 nan 0.000 0.306 536 E N 0.981 121.314 120.200 0.223 0.000 2.414 536 E HA 0.111 4.462 4.350 0.001 0.000 0.263 536 E C -0.827 175.807 176.600 0.058 0.000 1.000 536 E CA 0.098 56.559 56.400 0.103 0.000 0.914 536 E CB -0.031 29.722 29.700 0.087 0.000 0.948 536 E HN 0.248 nan 8.360 nan 0.000 0.444 537 N N 2.467 121.181 118.700 0.024 0.000 2.621 537 N HA 0.119 4.859 4.740 0.001 0.000 0.237 537 N C -0.854 174.669 175.510 0.022 0.000 0.997 537 N CA -0.222 52.832 53.050 0.007 0.000 0.918 537 N CB 0.631 39.105 38.487 -0.021 0.000 1.122 537 N HN 0.283 nan 8.380 nan 0.000 0.510 538 D N 2.501 122.920 120.400 0.033 0.000 2.349 538 D HA -0.035 4.605 4.640 0.001 0.000 0.215 538 D C 1.644 177.967 176.300 0.038 0.000 1.016 538 D CA 0.021 54.043 54.000 0.036 0.000 0.870 538 D CB 0.370 41.194 40.800 0.040 0.000 0.917 538 D HN 0.405 nan 8.370 nan 0.000 0.524 539 L N 0.315 121.562 121.223 0.041 0.000 2.089 539 L HA -0.123 4.217 4.340 0.001 0.000 0.213 539 L C 0.963 177.859 176.870 0.043 0.000 1.079 539 L CA 1.560 56.430 54.840 0.050 0.000 0.758 539 L CB -0.268 41.825 42.059 0.057 0.000 0.891 539 L HN -0.096 nan 8.230 nan 0.000 0.433 540 T N 0.000 114.575 114.554 0.034 0.000 3.816 540 T HA 0.000 4.350 4.350 0.001 0.000 0.228 540 T CA 0.000 62.117 62.100 0.029 0.000 1.349 540 T CB 0.000 68.884 68.868 0.027 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658