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 1eoa_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 INEWRPAHIH 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 0.000 175.707 176.117 -0.683 0.000 1.063 303 I CA 0.000 60.943 61.300 -0.595 0.000 1.566 303 I CB 0.000 37.544 38.000 -0.761 0.000 1.214 304 I N 4.623 124.767 120.570 -0.709 0.000 2.328 304 I HA 0.274 4.444 4.170 0.001 0.000 0.287 304 I C -0.724 175.077 176.117 -0.525 0.000 1.012 304 I CA -0.271 60.739 61.300 -0.484 0.000 1.195 304 I CB 0.769 38.567 38.000 -0.335 0.000 1.350 304 I HN 0.412 nan 8.210 nan 0.000 0.464 305 W N 4.926 126.153 121.300 -0.122 0.000 2.261 305 W HA 0.525 5.185 4.660 0.000 0.000 0.323 305 W C 1.019 177.486 176.519 -0.086 0.000 1.243 305 W CA -0.105 57.172 57.345 -0.113 0.000 1.210 305 W CB 0.699 30.101 29.460 -0.096 0.000 1.149 305 W HN 0.515 nan 8.180 nan 0.000 0.562 306 G N 0.530 109.434 108.800 0.173 0.000 3.075 306 G HA2 0.656 4.616 3.960 0.001 0.000 0.156 306 G HA3 0.656 4.616 3.960 0.001 0.000 0.156 306 G C -0.815 174.147 174.900 0.104 0.000 1.403 306 G CA -0.466 44.697 45.100 0.107 0.000 1.033 306 G HN 0.685 nan 8.290 nan 0.000 0.589 307 A N -1.705 121.176 122.820 0.100 0.000 2.264 307 A HA 0.676 4.997 4.320 0.001 0.000 0.304 307 A C -1.038 176.599 177.584 0.089 0.000 1.100 307 A CA -0.551 51.559 52.037 0.122 0.000 0.839 307 A CB 0.294 19.386 19.000 0.153 0.000 1.121 307 A HN 0.440 nan 8.150 nan 0.000 0.496 308 Y N 0.387 120.770 120.300 0.139 0.000 2.397 308 Y HA 0.351 4.901 4.550 0.000 0.000 0.335 308 Y C 1.253 177.248 175.900 0.160 0.000 1.213 308 Y CA 0.894 59.084 58.100 0.150 0.000 1.391 308 Y CB 0.598 39.118 38.460 0.100 0.000 1.293 308 Y HN 0.810 nan 8.280 nan 0.000 0.557 309 A N 3.335 126.350 122.820 0.324 0.000 2.466 309 A HA 0.041 4.362 4.320 0.001 0.000 0.238 309 A C 0.233 177.936 177.584 0.198 0.000 1.074 309 A CA -0.545 51.648 52.037 0.261 0.000 0.774 309 A CB -0.029 19.132 19.000 0.268 0.000 1.015 309 A HN 0.803 nan 8.150 nan 0.000 0.498 310 Q N 0.808 120.700 119.800 0.153 0.000 2.315 310 Q HA 0.042 4.382 4.340 0.001 0.000 0.289 310 Q C 0.441 176.500 176.000 0.098 0.000 1.044 310 Q CA 0.050 55.922 55.803 0.115 0.000 0.920 310 Q CB 0.357 29.154 28.738 0.097 0.000 1.214 310 Q HN 0.691 nan 8.270 nan 0.000 0.392 311 R N 3.886 124.435 120.500 0.081 0.000 2.489 311 R HA -0.017 4.324 4.340 0.001 0.000 0.287 311 R C -0.528 175.832 176.300 0.100 0.000 1.053 311 R CA 0.168 56.318 56.100 0.083 0.000 1.036 311 R CB 0.351 30.669 30.300 0.031 0.000 0.966 311 R HN 0.757 nan 8.270 nan 0.000 0.432 312 N N 2.702 121.478 118.700 0.126 0.000 2.439 312 N HA -0.027 4.713 4.740 0.001 0.000 0.243 312 N C 0.843 176.448 175.510 0.158 0.000 1.088 312 N CA -0.269 52.844 53.050 0.105 0.000 0.940 312 N CB 0.877 39.399 38.487 0.058 0.000 1.180 312 N HN 0.772 nan 8.380 nan 0.000 0.505 313 T N 0.551 115.181 114.554 0.126 0.000 2.897 313 T HA -0.160 4.190 4.350 0.001 0.000 0.271 313 T C 0.963 175.734 174.700 0.117 0.000 1.084 313 T CA 1.133 63.313 62.100 0.133 0.000 1.123 313 T CB -0.113 68.804 68.868 0.082 0.000 0.865 313 T HN 0.578 nan 8.240 nan 0.000 0.496 314 E N 0.913 121.159 120.200 0.076 0.000 2.435 314 E HA -0.018 4.332 4.350 0.001 0.000 0.195 314 E C 0.963 177.571 176.600 0.013 0.000 1.029 314 E CA 0.512 56.939 56.400 0.045 0.000 0.865 314 E CB 0.063 29.782 29.700 0.032 0.000 0.833 314 E HN 0.567 nan 8.360 nan 0.000 0.510 315 D N -0.138 120.250 120.400 -0.020 0.000 2.340 315 D HA 0.057 4.697 4.640 0.001 0.000 0.217 315 D C 0.220 176.327 176.300 -0.322 0.000 1.081 315 D CA 0.437 54.343 54.000 -0.155 0.000 0.842 315 D CB 0.336 41.009 40.800 -0.211 0.000 0.934 315 D HN 0.177 nan 8.370 nan 0.000 0.511 316 H N -0.150 118.932 119.070 0.019 0.000 2.834 316 H HA 0.314 4.871 4.556 0.001 0.000 0.369 316 H C -2.234 173.107 175.328 0.022 0.000 1.174 316 H CA -1.605 54.454 56.048 0.018 0.000 1.165 316 H CB 2.180 31.949 29.762 0.012 0.000 1.820 316 H HN -0.141 nan 8.280 nan 0.000 0.558 317 P HA 0.101 nan 4.420 nan 0.000 0.274 317 P C -2.469 174.893 177.300 0.104 0.000 1.231 317 P CA -1.098 62.063 63.100 0.101 0.000 0.790 317 P CB 0.572 32.322 31.700 0.083 0.000 0.951 318 P HA 0.126 nan 4.420 nan 0.000 0.276 318 P C 0.456 177.816 177.300 0.099 0.000 1.261 318 P CA -0.294 62.862 63.100 0.093 0.000 0.800 318 P CB 0.699 32.456 31.700 0.096 0.000 1.066 319 A N 0.669 123.553 122.820 0.107 0.000 1.897 319 A HA -0.112 4.209 4.320 0.001 0.000 0.215 319 A C 0.930 178.608 177.584 0.158 0.000 1.181 319 A CA 1.033 53.136 52.037 0.110 0.000 0.620 319 A CB -1.144 17.910 19.000 0.091 0.000 0.821 319 A HN 0.630 nan 8.150 nan 0.000 0.443 320 Y N 0.458 120.780 120.300 0.036 0.000 2.404 320 Y HA 0.506 5.057 4.550 0.001 0.000 0.344 320 Y C -0.122 175.808 175.900 0.050 0.000 0.970 320 Y CA -1.184 56.935 58.100 0.031 0.000 1.180 320 Y CB 0.469 38.940 38.460 0.019 0.000 1.138 320 Y HN 0.223 nan 8.280 nan 0.000 0.510 321 A N 9.564 132.172 122.820 -0.354 0.000 2.702 321 A HA 0.388 4.709 4.320 0.001 0.000 0.305 321 A C -2.092 175.285 177.584 -0.345 0.000 1.213 321 A CA -1.381 50.487 52.037 -0.282 0.000 0.745 321 A CB 0.618 19.613 19.000 -0.008 0.000 1.161 321 A HN 0.619 nan 8.150 nan 0.000 0.445 322 P HA -0.217 nan 4.420 nan 0.000 0.217 322 P C 1.575 178.804 177.300 -0.119 0.000 1.148 322 P CA 2.124 65.025 63.100 -0.331 0.000 0.834 322 P CB 0.121 31.660 31.700 -0.269 0.000 0.783 323 G N -1.621 107.142 108.800 -0.063 0.000 2.448 323 G HA2 -0.225 3.735 3.960 0.001 0.000 0.219 323 G HA3 -0.225 3.735 3.960 0.001 0.000 0.219 323 G C 0.330 175.295 174.900 0.109 0.000 1.127 323 G CA 0.179 45.285 45.100 0.011 0.000 0.766 323 G HN 0.288 nan 8.290 nan 0.000 0.552 324 Y N 1.823 122.104 120.300 -0.033 0.000 2.717 324 Y HA 0.441 4.992 4.550 0.001 0.000 0.329 324 Y C 1.388 177.296 175.900 0.013 0.000 1.017 324 Y CA -1.966 56.162 58.100 0.047 0.000 1.275 324 Y CB 0.172 38.673 38.460 0.068 0.000 1.109 324 Y HN 0.006 nan 8.280 nan 0.000 0.511 325 K N 1.083 121.498 120.400 0.026 0.000 2.052 325 K HA -0.226 4.095 4.320 0.001 0.000 0.215 325 K C 1.795 178.281 176.600 -0.190 0.000 1.053 325 K CA 2.571 58.806 56.287 -0.086 0.000 0.934 325 K CB -0.276 32.195 32.500 -0.049 0.000 0.717 325 K HN 0.738 nan 8.250 nan 0.000 0.450 326 T N -0.838 113.535 114.554 -0.302 0.000 3.025 326 T HA -0.117 4.233 4.350 0.001 0.000 0.270 326 T C 1.893 176.383 174.700 -0.350 0.000 1.126 326 T CA 1.447 63.369 62.100 -0.297 0.000 1.105 326 T CB -0.343 68.374 68.868 -0.252 0.000 0.884 326 T HN 0.260 nan 8.240 nan 0.000 0.522 327 S N 0.527 115.933 115.700 -0.490 0.000 2.489 327 S HA 0.044 4.514 4.470 0.001 0.000 0.228 327 S C 1.885 176.454 174.600 -0.052 0.000 0.995 327 S CA 0.360 58.401 58.200 -0.265 0.000 0.934 327 S CB -0.651 62.421 63.200 -0.214 0.000 0.771 327 S HN 0.379 nan 8.310 nan 0.000 0.522 328 V N 1.715 121.605 119.914 -0.039 0.000 2.407 328 V HA -0.041 4.080 4.120 0.001 0.000 0.248 328 V C 2.216 178.378 176.094 0.112 0.000 1.055 328 V CA 1.689 64.069 62.300 0.133 0.000 1.049 328 V CB -0.646 31.235 31.823 0.095 0.000 0.662 328 V HN 0.540 nan 8.190 nan 0.000 0.455 329 L N -1.058 120.181 121.223 0.027 0.000 2.616 329 L HA 0.218 4.559 4.340 0.001 0.000 0.229 329 L C 1.595 178.467 176.870 0.003 0.000 1.110 329 L CA 0.288 55.136 54.840 0.013 0.000 0.884 329 L CB 0.029 42.085 42.059 -0.004 0.000 1.115 329 L HN 0.158 nan 8.230 nan 0.000 0.481 330 R N 0.034 120.532 120.500 -0.004 0.000 2.696 330 R HA 0.182 4.522 4.340 0.001 0.000 0.355 330 R C -0.155 176.154 176.300 0.014 0.000 1.138 330 R CA -0.100 55.996 56.100 -0.007 0.000 1.059 330 R CB 0.639 30.920 30.300 -0.033 0.000 1.380 330 R HN 0.122 nan 8.270 nan 0.000 0.578 331 S N 0.469 116.194 115.700 0.042 0.000 2.532 331 S HA 0.525 4.995 4.470 0.001 0.000 0.299 331 S C -2.210 172.410 174.600 0.033 0.000 1.105 331 S CA -1.494 56.744 58.200 0.063 0.000 1.018 331 S CB 2.055 65.344 63.200 0.149 0.000 1.021 331 S HN -0.005 nan 8.310 nan 0.000 0.483 332 P HA 0.205 nan 4.420 nan 0.000 0.269 332 P C 0.032 177.320 177.300 -0.019 0.000 1.209 332 P CA -0.396 62.704 63.100 0.001 0.000 0.776 332 P CB 0.927 32.631 31.700 0.005 0.000 0.876 333 K N 1.085 121.462 120.400 -0.038 0.000 2.314 333 K HA 0.084 4.404 4.320 0.001 0.000 0.198 333 K C 0.693 177.266 176.600 -0.044 0.000 1.045 333 K CA 0.569 56.816 56.287 -0.067 0.000 0.988 333 K CB -0.112 32.342 32.500 -0.077 0.000 0.783 333 K HN 0.195 nan 8.250 nan 0.000 0.484 334 N N 1.234 119.919 118.700 -0.024 0.000 2.513 334 N HA 0.254 4.994 4.740 0.001 0.000 0.274 334 N C -0.610 174.897 175.510 -0.004 0.000 1.189 334 N CA 0.121 53.163 53.050 -0.014 0.000 0.975 334 N CB 1.393 39.876 38.487 -0.008 0.000 1.157 334 N HN 0.364 nan 8.380 nan 0.000 0.465 335 A N 1.686 124.506 122.820 0.000 0.000 2.386 335 A HA 0.313 4.633 4.320 0.001 0.000 0.248 335 A C 0.507 178.098 177.584 0.011 0.000 1.082 335 A CA -0.392 51.650 52.037 0.009 0.000 0.789 335 A CB 0.112 19.119 19.000 0.011 0.000 1.025 335 A HN 0.636 nan 8.150 nan 0.000 0.490 336 L N 1.357 122.589 121.223 0.014 0.000 2.456 336 L HA 0.166 4.507 4.340 0.001 0.000 0.272 336 L C -0.087 176.793 176.870 0.017 0.000 1.189 336 L CA 0.146 54.994 54.840 0.014 0.000 0.846 336 L CB 0.293 42.359 42.059 0.011 0.000 1.111 336 L HN 0.521 nan 8.230 nan 0.000 0.475 337 I N 2.209 122.789 120.570 0.018 0.000 2.312 337 I HA 0.082 4.252 4.170 0.001 0.000 0.291 337 I C 0.304 176.437 176.117 0.026 0.000 1.031 337 I CA 0.084 61.396 61.300 0.021 0.000 1.293 337 I CB 1.100 39.112 38.000 0.020 0.000 1.403 337 I HN 0.591 nan 8.210 nan 0.000 0.484 338 S N 7.651 123.368 115.700 0.029 0.000 2.545 338 S HA 0.528 4.998 4.470 0.001 0.000 0.275 338 S C -0.088 174.535 174.600 0.039 0.000 1.299 338 S CA -0.480 57.741 58.200 0.035 0.000 1.048 338 S CB 0.627 63.849 63.200 0.037 0.000 0.938 338 S HN 0.511 nan 8.310 nan 0.000 0.496 339 I N -0.410 120.188 120.570 0.046 0.000 2.892 339 I HA 0.905 5.075 4.170 0.001 0.000 0.306 339 I C -0.243 175.910 176.117 0.061 0.000 1.078 339 I CA -1.594 59.736 61.300 0.050 0.000 1.032 339 I CB 1.770 39.800 38.000 0.050 0.000 1.229 339 I HN 0.540 nan 8.210 nan 0.000 0.435 340 A N 3.170 126.027 122.820 0.060 0.000 2.363 340 A HA 0.362 4.683 4.320 0.001 0.000 0.270 340 A C 0.043 177.675 177.584 0.079 0.000 1.121 340 A CA -0.361 51.718 52.037 0.070 0.000 0.800 340 A CB 0.081 19.118 19.000 0.061 0.000 1.052 340 A HN 0.840 nan 8.150 nan 0.000 0.493 341 E N 0.528 120.787 120.200 0.099 0.000 2.390 341 E HA 0.376 4.726 4.350 0.001 0.000 0.261 341 E C 0.550 177.210 176.600 0.100 0.000 1.076 341 E CA 0.464 56.932 56.400 0.113 0.000 0.905 341 E CB 0.739 30.533 29.700 0.158 0.000 0.984 341 E HN 0.817 nan 8.360 nan 0.000 0.427 342 T N -1.738 112.875 114.554 0.098 0.000 2.693 342 T HA 0.295 4.645 4.350 0.001 0.000 0.278 342 T C 1.061 175.814 174.700 0.088 0.000 0.994 342 T CA -0.852 61.296 62.100 0.080 0.000 1.033 342 T CB 0.257 69.160 68.868 0.059 0.000 1.342 342 T HN 0.363 nan 8.240 nan 0.000 0.538 343 L N 0.634 121.897 121.223 0.068 0.000 2.127 343 L HA -0.101 4.240 4.340 0.001 0.000 0.211 343 L C 2.980 179.884 176.870 0.057 0.000 1.089 343 L CA 1.361 56.240 54.840 0.066 0.000 0.757 343 L CB -0.681 41.404 42.059 0.043 0.000 0.899 343 L HN 0.734 nan 8.230 nan 0.000 0.434 344 S N -0.264 115.460 115.700 0.040 0.000 2.368 344 S HA -0.191 4.280 4.470 0.001 0.000 0.225 344 S C 1.768 176.407 174.600 0.065 0.000 1.030 344 S CA 1.441 59.648 58.200 0.012 0.000 0.999 344 S CB -0.135 63.065 63.200 -0.000 0.000 0.844 344 S HN 0.431 nan 8.310 nan 0.000 0.459 345 E N 0.684 120.959 120.200 0.124 0.000 2.299 345 E HA -0.005 4.346 4.350 0.001 0.000 0.193 345 E C 1.899 178.620 176.600 0.201 0.000 0.998 345 E CA 0.552 57.063 56.400 0.186 0.000 0.851 345 E CB -0.163 29.634 29.700 0.162 0.000 0.795 345 E HN 0.550 nan 8.360 nan 0.000 0.492 346 V N -1.674 118.367 119.914 0.212 0.000 3.649 346 V HA 0.195 4.316 4.120 0.001 0.000 0.275 346 V C 0.754 176.986 176.094 0.229 0.000 1.281 346 V CA 0.480 62.964 62.300 0.306 0.000 1.143 346 V CB -0.766 31.225 31.823 0.279 0.000 0.892 346 V HN 0.130 nan 8.190 nan 0.000 0.441 347 T N -1.457 113.184 114.554 0.145 0.000 2.952 347 T HA 0.903 5.253 4.350 0.001 0.000 0.286 347 T C -0.307 174.435 174.700 0.070 0.000 1.024 347 T CA -0.023 62.125 62.100 0.081 0.000 1.029 347 T CB 2.064 70.948 68.868 0.026 0.000 1.094 347 T HN 1.320 nan 8.240 nan 0.000 0.515 348 A N 1.437 124.249 122.820 -0.013 0.000 2.608 348 A HA 0.807 5.127 4.320 0.001 0.000 0.292 348 A C -2.907 174.549 177.584 -0.214 0.000 1.066 348 A CA -1.454 50.579 52.037 -0.007 0.000 0.676 348 A CB 0.318 19.390 19.000 0.120 0.000 1.277 348 A HN 0.818 nan 8.150 nan 0.000 0.413 349 P HA 0.356 nan 4.420 nan 0.000 0.272 349 P C -1.175 175.822 177.300 -0.506 0.000 1.240 349 P CA 0.133 63.018 63.100 -0.359 0.000 0.791 349 P CB 0.409 31.895 31.700 -0.356 0.000 0.978 350 H N 0.400 119.275 119.070 -0.325 0.000 2.529 350 H HA 0.382 4.938 4.556 0.001 0.000 0.348 350 H C -0.698 174.400 175.328 -0.384 0.000 1.079 350 H CA -0.251 55.686 56.048 -0.185 0.000 1.198 350 H CB 0.842 30.563 29.762 -0.068 0.000 1.521 350 H HN 0.283 nan 8.280 nan 0.000 0.514 351 F N 1.480 121.566 119.950 0.228 0.000 2.402 351 F HA 0.163 4.690 4.527 0.001 0.000 0.355 351 F C 0.870 176.804 175.800 0.224 0.000 1.123 351 F CA -0.828 57.287 58.000 0.191 0.000 1.021 351 F CB 1.368 40.521 39.000 0.255 0.000 1.160 351 F HN 0.346 nan 8.300 nan 0.000 0.451 352 S N 1.628 117.471 115.700 0.237 0.000 2.564 352 S HA 0.438 4.908 4.470 0.001 0.000 0.278 352 S C 1.067 175.830 174.600 0.271 0.000 1.333 352 S CA -0.325 57.993 58.200 0.197 0.000 1.048 352 S CB 1.564 64.814 63.200 0.083 0.000 0.900 352 S HN 0.813 nan 8.310 nan 0.000 0.505 353 A N 2.041 125.065 122.820 0.341 0.000 2.070 353 A HA -0.069 4.251 4.320 0.001 0.000 0.220 353 A C 1.732 179.505 177.584 0.316 0.000 1.159 353 A CA 1.279 53.615 52.037 0.498 0.000 0.656 353 A CB -0.734 18.447 19.000 0.301 0.000 0.800 353 A HN 0.914 nan 8.150 nan 0.000 0.453 354 D N 0.229 120.711 120.400 0.137 0.000 2.221 354 D HA -0.146 4.494 4.640 0.001 0.000 0.204 354 D C 1.539 177.833 176.300 -0.010 0.000 0.982 354 D CA 1.293 55.331 54.000 0.063 0.000 0.857 354 D CB -0.155 40.665 40.800 0.033 0.000 0.934 354 D HN 0.564 nan 8.370 nan 0.000 0.475 355 K N -0.248 120.062 120.400 -0.149 0.000 2.418 355 K HA 0.022 4.343 4.320 0.001 0.000 0.195 355 K C 0.269 176.651 176.600 -0.363 0.000 1.035 355 K CA 0.053 56.163 56.287 -0.297 0.000 1.003 355 K CB 0.151 32.394 32.500 -0.428 0.000 0.793 355 K HN 0.033 nan 8.250 nan 0.000 0.494 356 F N 1.458 121.439 119.950 0.051 0.000 2.420 356 F HA 0.252 4.779 4.527 0.001 0.000 0.352 356 F C 1.370 177.191 175.800 0.035 0.000 1.108 356 F CA -0.976 57.047 58.000 0.039 0.000 1.162 356 F CB 0.621 39.647 39.000 0.043 0.000 1.118 356 F HN -0.071 nan 8.300 nan 0.000 0.510 357 G N 3.358 112.274 108.800 0.193 0.000 2.606 357 G HA2 0.274 4.234 3.960 0.001 0.000 0.252 357 G HA3 0.274 4.234 3.960 0.001 0.000 0.252 357 G C -1.509 173.470 174.900 0.132 0.000 1.206 357 G CA -1.058 44.116 45.100 0.124 0.000 0.861 357 G HN 0.489 nan 8.290 nan 0.000 0.561 358 P HA -0.030 nan 4.420 nan 0.000 0.223 358 P C 0.804 178.152 177.300 0.079 0.000 1.151 358 P CA 1.112 64.262 63.100 0.084 0.000 0.787 358 P CB 0.393 32.132 31.700 0.066 0.000 0.788 359 K N -0.641 119.806 120.400 0.078 0.000 2.399 359 K HA 0.078 4.398 4.320 0.001 0.000 0.204 359 K C 0.762 177.410 176.600 0.080 0.000 1.023 359 K CA -0.131 56.201 56.287 0.075 0.000 1.127 359 K CB 0.158 32.697 32.500 0.065 0.000 0.856 359 K HN -0.083 nan 8.250 nan 0.000 0.514 360 D N 1.907 122.361 120.400 0.091 0.000 2.221 360 D HA -0.166 4.475 4.640 0.001 0.000 0.204 360 D C 1.243 177.578 176.300 0.059 0.000 0.982 360 D CA 1.154 55.208 54.000 0.089 0.000 0.857 360 D CB 0.003 40.893 40.800 0.151 0.000 0.934 360 D HN 0.324 nan 8.370 nan 0.000 0.475 361 N N -0.034 118.710 118.700 0.072 0.000 2.235 361 N HA -0.066 4.675 4.740 0.001 0.000 0.209 361 N C -0.682 174.935 175.510 0.179 0.000 1.122 361 N CA 0.013 53.128 53.050 0.108 0.000 0.845 361 N CB 0.442 38.998 38.487 0.115 0.000 1.004 361 N HN -0.105 nan 8.380 nan 0.000 0.499 362 D N 0.846 121.326 120.400 0.133 0.000 2.438 362 D HA 0.213 4.853 4.640 0.001 0.000 0.257 362 D C 0.550 176.924 176.300 0.123 0.000 1.148 362 D CA -0.573 53.511 54.000 0.140 0.000 0.902 362 D CB 0.795 41.657 40.800 0.105 0.000 1.062 362 D HN -0.102 nan 8.370 nan 0.000 0.518 363 L N 3.225 124.544 121.223 0.160 0.000 2.465 363 L HA 0.086 4.426 4.340 0.001 0.000 0.224 363 L C 2.122 179.075 176.870 0.138 0.000 1.145 363 L CA 0.757 55.648 54.840 0.085 0.000 0.834 363 L CB -0.306 41.825 42.059 0.122 0.000 0.944 363 L HN 0.545 nan 8.230 nan 0.000 0.451 364 I N -1.364 119.322 120.570 0.192 0.000 2.406 364 I HA -0.205 3.965 4.170 0.001 0.000 0.249 364 I C 1.776 177.984 176.117 0.153 0.000 1.122 364 I CA 1.223 62.647 61.300 0.207 0.000 1.431 364 I CB 0.018 38.108 38.000 0.150 0.000 1.087 364 I HN 0.210 nan 8.210 nan 0.000 0.424 365 L N 0.368 121.658 121.223 0.111 0.000 2.672 365 L HA 0.075 4.415 4.340 0.001 0.000 0.236 365 L C 1.685 178.601 176.870 0.077 0.000 1.092 365 L CA 0.075 54.967 54.840 0.087 0.000 0.887 365 L CB -0.383 41.717 42.059 0.069 0.000 1.168 365 L HN 0.285 nan 8.230 nan 0.000 0.502 366 N N -0.444 118.303 118.700 0.078 0.000 2.609 366 N HA -0.250 4.490 4.740 0.001 0.000 0.190 366 N C 0.991 176.580 175.510 0.131 0.000 1.157 366 N CA 1.180 54.278 53.050 0.079 0.000 0.918 366 N CB -0.176 38.350 38.487 0.065 0.000 0.978 366 N HN 0.400 nan 8.380 nan 0.000 0.448 367 Y N -0.542 119.732 120.300 -0.042 0.000 2.666 367 Y HA 0.519 5.070 4.550 0.001 0.000 0.260 367 Y C 0.176 176.073 175.900 -0.005 0.000 1.089 367 Y CA -0.730 57.343 58.100 -0.046 0.000 1.246 367 Y CB 0.274 38.668 38.460 -0.110 0.000 1.353 367 Y HN 0.170 nan 8.280 nan 0.000 0.558 368 A N 1.623 124.474 122.820 0.051 0.000 2.492 368 A HA 0.299 4.620 4.320 0.001 0.000 0.254 368 A C 0.619 178.170 177.584 -0.055 0.000 1.091 368 A CA 0.065 52.118 52.037 0.027 0.000 0.768 368 A CB 0.392 19.427 19.000 0.058 0.000 1.028 368 A HN 0.312 nan 8.150 nan 0.000 0.498 369 K N 1.333 121.693 120.400 -0.067 0.000 2.323 369 K HA 0.090 4.411 4.320 0.001 0.000 0.232 369 K C 0.617 177.195 176.600 -0.036 0.000 1.068 369 K CA 0.745 56.981 56.287 -0.084 0.000 0.892 369 K CB -0.328 32.099 32.500 -0.121 0.000 1.207 369 K HN 0.697 nan 8.250 nan 0.000 0.456 370 D N 0.374 120.763 120.400 -0.019 0.000 2.271 370 D HA 0.089 4.729 4.640 0.001 0.000 0.206 370 D C 1.015 177.319 176.300 0.007 0.000 0.967 370 D CA 0.731 54.728 54.000 -0.005 0.000 0.867 370 D CB 0.811 41.611 40.800 -0.000 0.000 0.960 370 D HN 0.319 nan 8.370 nan 0.000 0.509 371 G N -0.460 108.350 108.800 0.017 0.000 2.650 371 G HA2 0.487 4.447 3.960 0.001 0.000 0.310 371 G HA3 0.487 4.447 3.960 0.001 0.000 0.310 371 G C -1.418 173.509 174.900 0.045 0.000 1.270 371 G CA -0.752 44.364 45.100 0.027 0.000 0.810 371 G HN -0.006 nan 8.290 nan 0.000 0.493 372 L N 1.273 122.525 121.223 0.048 0.000 2.399 372 L HA 0.412 4.752 4.340 0.001 0.000 0.266 372 L C -2.017 174.903 176.870 0.083 0.000 1.114 372 L CA -1.586 53.294 54.840 0.067 0.000 0.804 372 L CB 1.661 43.750 42.059 0.051 0.000 1.146 372 L HN 0.236 nan 8.230 nan 0.000 0.451 373 P HA 0.115 nan 4.420 nan 0.000 0.272 373 P C -0.833 176.490 177.300 0.038 0.000 1.223 373 P CA -0.290 62.890 63.100 0.132 0.000 0.784 373 P CB 0.478 32.334 31.700 0.260 0.000 0.923 374 I N 1.660 122.227 120.570 -0.005 0.000 2.395 374 I HA 0.598 4.769 4.170 0.001 0.000 0.289 374 I C 1.148 177.208 176.117 -0.096 0.000 1.023 374 I CA 0.613 61.891 61.300 -0.037 0.000 1.350 374 I CB -0.088 37.894 38.000 -0.030 0.000 1.409 374 I HN 0.639 nan 8.210 nan 0.000 0.507 375 G N 5.969 114.717 108.800 -0.087 0.000 2.369 375 G HA2 0.005 3.965 3.960 0.001 0.000 0.295 375 G HA3 0.005 3.965 3.960 0.001 0.000 0.295 375 G C -1.273 173.567 174.900 -0.101 0.000 1.298 375 G CA -0.938 44.089 45.100 -0.122 0.000 0.940 375 G HN 0.491 nan 8.290 nan 0.000 0.536 376 E N 0.828 120.955 120.200 -0.122 0.000 2.129 376 E HA 0.300 4.650 4.350 0.001 0.000 0.283 376 E C 0.312 176.858 176.600 -0.091 0.000 1.080 376 E CA -0.228 56.108 56.400 -0.107 0.000 0.867 376 E CB 0.723 30.345 29.700 -0.129 0.000 1.056 376 E HN 0.348 nan 8.360 nan 0.000 0.404 377 R N 2.023 122.482 120.500 -0.069 0.000 2.404 377 R HA 0.131 4.471 4.340 0.001 0.000 0.315 377 R C -0.130 176.130 176.300 -0.066 0.000 1.032 377 R CA -0.147 55.925 56.100 -0.046 0.000 0.992 377 R CB 0.169 30.446 30.300 -0.039 0.000 0.959 377 R HN 0.294 nan 8.270 nan 0.000 0.428 378 V N 1.073 120.969 119.914 -0.031 0.000 2.888 378 V HA 0.600 4.720 4.120 0.001 0.000 0.309 378 V C -0.315 175.764 176.094 -0.025 0.000 1.114 378 V CA -1.085 61.205 62.300 -0.016 0.000 0.940 378 V CB 2.097 33.976 31.823 0.094 0.000 1.021 378 V HN 0.563 nan 8.190 nan 0.000 0.426 379 I N 3.299 123.829 120.570 -0.067 0.000 2.412 379 I HA 0.680 4.850 4.170 0.001 0.000 0.296 379 I C -0.711 175.303 176.117 -0.172 0.000 0.987 379 I CA -1.001 60.205 61.300 -0.155 0.000 1.180 379 I CB 2.113 40.002 38.000 -0.185 0.000 1.340 379 I HN 0.481 nan 8.210 nan 0.000 0.455 380 V N 5.714 125.397 119.914 -0.385 0.000 2.588 380 V HA 0.504 4.624 4.120 0.001 0.000 0.304 380 V C -0.654 175.251 176.094 -0.316 0.000 1.042 380 V CA -0.517 61.585 62.300 -0.329 0.000 0.877 380 V CB 1.654 33.159 31.823 -0.529 0.000 0.996 380 V HN 0.934 nan 8.190 nan 0.000 0.425 381 H N 1.849 120.673 119.070 -0.410 0.000 2.990 381 H HA 0.967 5.523 4.556 0.001 0.000 0.343 381 H C -0.258 174.550 175.328 -0.868 0.000 1.270 381 H CA -0.507 55.062 56.048 -0.798 0.000 1.118 381 H CB 2.494 31.923 29.762 -0.556 0.000 1.861 381 H HN 0.982 nan 8.280 nan 0.000 0.544 382 G N -0.275 107.647 108.800 -1.463 0.000 2.325 382 G HA2 0.305 4.265 3.960 0.001 0.000 0.295 382 G HA3 0.305 4.265 3.960 0.001 0.000 0.295 382 G C -2.434 171.984 174.900 -0.802 0.000 1.274 382 G CA -1.049 43.524 45.100 -0.879 0.000 0.857 382 G HN 0.488 nan 8.290 nan 0.000 0.499 383 Y N -1.129 119.079 120.300 -0.155 0.000 2.485 383 Y HA 0.638 5.188 4.550 0.001 0.000 0.345 383 Y C 0.153 176.068 175.900 0.026 0.000 0.998 383 Y CA -0.907 57.196 58.100 0.005 0.000 1.059 383 Y CB 2.651 41.111 38.460 0.000 0.000 1.234 383 Y HN 0.333 nan 8.280 nan 0.000 0.461 384 V N 4.355 124.395 119.914 0.209 0.000 2.384 384 V HA 0.604 4.724 4.120 0.001 0.000 0.287 384 V C -0.240 175.916 176.094 0.103 0.000 1.020 384 V CA -0.913 61.445 62.300 0.097 0.000 0.850 384 V CB 1.034 32.895 31.823 0.064 0.000 0.987 384 V HN 0.752 nan 8.190 nan 0.000 0.436 385 R N 2.290 122.824 120.500 0.057 0.000 2.912 385 R HA 0.637 4.977 4.340 0.001 0.000 0.262 385 R C -1.317 175.006 176.300 0.038 0.000 1.057 385 R CA -1.007 55.126 56.100 0.055 0.000 0.981 385 R CB 1.800 32.119 30.300 0.032 0.000 1.201 385 R HN 0.807 nan 8.270 nan 0.000 0.484 386 D N -0.704 119.727 120.400 0.050 0.000 2.385 386 D HA -0.032 4.608 4.640 0.001 0.000 0.254 386 D C 0.746 177.027 176.300 -0.032 0.000 1.053 386 D CA -0.708 53.317 54.000 0.041 0.000 0.992 386 D CB 0.634 41.497 40.800 0.104 0.000 1.145 386 D HN 0.600 nan 8.370 nan 0.000 0.523 387 Q N -0.465 119.239 119.800 -0.159 0.000 2.308 387 Q HA -0.170 4.171 4.340 0.001 0.000 0.209 387 Q C 0.379 176.148 176.000 -0.385 0.000 0.985 387 Q CA 1.278 56.886 55.803 -0.326 0.000 0.881 387 Q CB -0.512 27.934 28.738 -0.487 0.000 0.917 387 Q HN 0.462 nan 8.270 nan 0.000 0.443 388 F N 0.233 120.217 119.950 0.057 0.000 2.692 388 F HA 0.401 4.929 4.527 0.001 0.000 0.303 388 F C 1.538 177.366 175.800 0.047 0.000 1.114 388 F CA 0.209 58.244 58.000 0.059 0.000 1.361 388 F CB 0.591 39.641 39.000 0.083 0.000 1.063 388 F HN 0.264 nan 8.300 nan 0.000 0.550 389 G N 0.558 109.433 108.800 0.125 0.000 2.179 389 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 389 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 389 G C 0.546 175.500 174.900 0.089 0.000 0.977 389 G CA -0.409 44.740 45.100 0.082 0.000 0.641 389 G HN 0.361 nan 8.290 nan 0.000 0.533 390 R N 1.605 122.183 120.500 0.130 0.000 2.438 390 R HA 0.378 4.719 4.340 0.001 0.000 0.287 390 R C -2.152 174.201 176.300 0.088 0.000 1.077 390 R CA -1.279 54.889 56.100 0.112 0.000 1.034 390 R CB 0.698 31.075 30.300 0.129 0.000 0.993 390 R HN 0.232 nan 8.270 nan 0.000 0.459 391 P HA 0.001 nan 4.420 nan 0.000 0.271 391 P C -0.465 176.891 177.300 0.093 0.000 1.218 391 P CA -0.119 63.042 63.100 0.102 0.000 0.780 391 P CB 0.831 32.600 31.700 0.116 0.000 0.901 392 V N 4.201 124.176 119.914 0.101 0.000 2.311 392 V HA 0.188 4.309 4.120 0.001 0.000 0.275 392 V C 0.744 176.897 176.094 0.099 0.000 1.022 392 V CA -0.381 61.972 62.300 0.088 0.000 0.830 392 V CB 0.408 32.279 31.823 0.079 0.000 1.012 392 V HN 0.457 nan 8.190 nan 0.000 0.452 393 K N 4.026 124.485 120.400 0.097 0.000 2.174 393 K HA 0.389 4.710 4.320 0.001 0.000 0.275 393 K C 0.480 177.150 176.600 0.116 0.000 1.015 393 K CA -0.567 55.783 56.287 0.105 0.000 0.933 393 K CB 0.406 32.965 32.500 0.098 0.000 1.025 393 K HN 0.614 nan 8.250 nan 0.000 0.463 394 N N -0.212 118.556 118.700 0.114 0.000 2.721 394 N HA -0.211 4.529 4.740 0.001 0.000 0.249 394 N C -0.916 174.686 175.510 0.152 0.000 1.072 394 N CA 1.007 54.136 53.050 0.133 0.000 0.710 394 N CB -1.108 37.477 38.487 0.163 0.000 0.993 394 N HN 0.732 nan 8.380 nan 0.000 0.547 395 A N 0.165 123.049 122.820 0.107 0.000 2.327 395 A HA 0.550 4.870 4.320 0.001 0.000 0.283 395 A C 0.463 178.075 177.584 0.047 0.000 1.127 395 A CA -0.562 51.533 52.037 0.097 0.000 0.810 395 A CB 0.795 19.833 19.000 0.064 0.000 1.066 395 A HN 0.297 nan 8.150 nan 0.000 0.492 396 L N 3.538 124.789 121.223 0.046 0.000 2.315 396 L HA 0.498 4.838 4.340 0.001 0.000 0.283 396 L C -0.653 176.163 176.870 -0.090 0.000 1.089 396 L CA 0.329 55.127 54.840 -0.070 0.000 0.833 396 L CB 0.755 42.673 42.059 -0.234 0.000 1.170 396 L HN 0.340 nan 8.230 nan 0.000 0.442 397 V N 5.567 125.403 119.914 -0.130 0.000 2.357 397 V HA 0.463 4.583 4.120 0.001 0.000 0.284 397 V C -0.188 175.833 176.094 -0.121 0.000 1.018 397 V CA -0.637 61.585 62.300 -0.130 0.000 0.841 397 V CB 1.304 32.983 31.823 -0.240 0.000 0.991 397 V HN 0.759 nan 8.190 nan 0.000 0.437 398 E N 3.275 123.461 120.200 -0.025 0.000 2.199 398 E HA 0.723 5.074 4.350 0.001 0.000 0.269 398 E C -0.959 175.731 176.600 0.151 0.000 0.899 398 E CA -0.646 55.774 56.400 0.032 0.000 0.772 398 E CB 2.700 32.437 29.700 0.062 0.000 1.155 398 E HN 0.607 nan 8.360 nan 0.000 0.408 399 V N -0.171 119.789 119.914 0.077 0.000 2.962 399 V HA 0.867 4.988 4.120 0.001 0.000 0.313 399 V C -1.448 174.805 176.094 0.265 0.000 1.099 399 V CA -0.900 61.429 62.300 0.049 0.000 0.971 399 V CB 0.969 32.571 31.823 -0.367 0.000 1.028 399 V HN 0.875 nan 8.190 nan 0.000 0.430 400 W N 2.580 123.846 121.300 -0.057 0.000 3.137 400 W HA 0.878 5.539 4.660 0.001 0.000 0.324 400 W C -1.126 175.434 176.519 0.068 0.000 1.253 400 W CA -0.358 56.975 57.345 -0.019 0.000 1.183 400 W CB 1.231 30.669 29.460 -0.037 0.000 1.424 400 W HN 1.086 nan 8.180 nan 0.000 0.566 401 Q N 1.254 121.187 119.800 0.222 0.000 2.804 401 Q HA 0.735 5.075 4.340 0.001 0.000 0.302 401 Q C -1.461 174.446 176.000 -0.154 0.000 0.885 401 Q CA -1.143 54.664 55.803 0.007 0.000 0.759 401 Q CB 1.352 30.045 28.738 -0.075 0.000 1.465 401 Q HN 1.011 nan 8.270 nan 0.000 0.432 402 A N 0.654 123.041 122.820 -0.721 0.000 2.246 402 A HA 0.502 4.822 4.320 0.001 0.000 0.291 402 A C -0.126 177.284 177.584 -0.290 0.000 1.103 402 A CA -0.125 51.419 52.037 -0.821 0.000 0.844 402 A CB 0.067 18.383 19.000 -1.141 0.000 1.136 402 A HN 0.856 nan 8.150 nan 0.000 0.500 403 N N -0.909 117.656 118.700 -0.224 0.000 2.443 403 N HA 0.421 5.161 4.740 0.001 0.000 0.294 403 N C 0.970 176.269 175.510 -0.351 0.000 1.289 403 N CA -0.095 52.697 53.050 -0.431 0.000 0.966 403 N CB 0.814 39.136 38.487 -0.275 0.000 1.122 403 N HN 0.498 nan 8.380 nan 0.000 0.569 404 A N -0.167 122.430 122.820 -0.372 0.000 2.070 404 A HA -0.085 4.235 4.320 0.001 0.000 0.220 404 A C 1.963 179.487 177.584 -0.101 0.000 1.159 404 A CA 1.208 53.106 52.037 -0.232 0.000 0.656 404 A CB -0.775 18.096 19.000 -0.214 0.000 0.800 404 A HN 0.645 nan 8.150 nan 0.000 0.453 405 S N -1.819 113.852 115.700 -0.050 0.000 2.528 405 S HA 0.344 4.814 4.470 0.001 0.000 0.219 405 S C 1.366 176.083 174.600 0.195 0.000 0.985 405 S CA 0.767 59.003 58.200 0.060 0.000 0.914 405 S CB 0.123 63.352 63.200 0.047 0.000 0.776 405 S HN 1.630 nan 8.310 nan 0.000 0.526 406 G N 1.721 110.590 108.800 0.114 0.000 2.130 406 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 406 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 406 G C -0.091 175.014 174.900 0.341 0.000 0.999 406 G CA -0.238 44.976 45.100 0.191 0.000 0.686 406 G HN 0.409 nan 8.290 nan 0.000 0.515 407 R N -0.139 120.485 120.500 0.207 0.000 2.338 407 R HA 0.684 5.025 4.340 0.001 0.000 0.317 407 R C -0.543 175.815 176.300 0.096 0.000 0.968 407 R CA -1.001 55.267 56.100 0.280 0.000 0.849 407 R CB 0.305 30.740 30.300 0.224 0.000 1.128 407 R HN 0.143 nan 8.270 nan 0.000 0.448 408 Y N 2.379 122.764 120.300 0.143 0.000 2.299 408 Y HA 0.311 4.862 4.550 0.000 0.000 0.326 408 Y C 0.949 176.918 175.900 0.115 0.000 1.164 408 Y CA -0.235 57.911 58.100 0.077 0.000 1.234 408 Y CB 1.227 39.666 38.460 -0.035 0.000 1.219 408 Y HN 0.407 nan 8.280 nan 0.000 0.497 409 R N 4.002 124.655 120.500 0.256 0.000 3.701 409 R HA 0.087 4.428 4.340 0.001 0.000 0.210 409 R C -1.208 175.179 176.300 0.145 0.000 1.598 409 R CA 0.082 56.269 56.100 0.144 0.000 1.427 409 R CB -0.581 29.731 30.300 0.020 0.000 1.339 409 R HN 0.653 nan 8.270 nan 0.000 0.720 410 H N 3.082 122.199 119.070 0.080 0.000 2.759 410 H HA 0.220 4.776 4.556 0.001 0.000 0.354 410 H C -1.993 173.353 175.328 0.028 0.000 1.074 410 H CA -2.043 54.016 56.048 0.019 0.000 1.226 410 H CB 2.518 32.262 29.762 -0.031 0.000 1.648 410 H HN 0.189 nan 8.280 nan 0.000 0.529 411 P HA -0.168 nan 4.420 nan 0.000 0.217 411 P C 0.321 177.742 177.300 0.201 0.000 1.151 411 P CA 1.311 64.450 63.100 0.065 0.000 0.849 411 P CB 0.397 32.058 31.700 -0.064 0.000 0.787 412 N N -0.322 118.626 118.700 0.413 0.000 2.449 412 N HA -0.025 4.715 4.740 0.001 0.000 0.191 412 N C 0.123 175.722 175.510 0.149 0.000 1.161 412 N CA -0.175 53.001 53.050 0.209 0.000 0.863 412 N CB -0.141 38.415 38.487 0.116 0.000 0.980 412 N HN 0.124 nan 8.380 nan 0.000 0.458 413 D N 0.843 121.364 120.400 0.200 0.000 2.392 413 D HA 0.114 4.754 4.640 0.001 0.000 0.228 413 D C 0.062 176.500 176.300 0.230 0.000 1.074 413 D CA -0.266 53.873 54.000 0.232 0.000 0.838 413 D CB 0.816 41.785 40.800 0.282 0.000 1.067 413 D HN -0.096 nan 8.370 nan 0.000 0.511 414 Q N 2.868 122.799 119.800 0.218 0.000 2.172 414 Q HA 0.025 4.366 4.340 0.001 0.000 0.217 414 Q C -0.341 175.774 176.000 0.192 0.000 0.832 414 Q CA -0.568 55.336 55.803 0.168 0.000 1.010 414 Q CB -0.084 28.723 28.738 0.115 0.000 1.133 414 Q HN 0.550 nan 8.270 nan 0.000 0.489 415 Y N 1.092 121.462 120.300 0.117 0.000 2.702 415 Y HA -0.095 4.455 4.550 0.001 0.000 0.336 415 Y C 1.325 177.259 175.900 0.056 0.000 1.235 415 Y CA -0.157 57.974 58.100 0.051 0.000 1.492 415 Y CB 0.456 38.947 38.460 0.052 0.000 1.308 415 Y HN 0.168 nan 8.280 nan 0.000 0.589 416 I N 4.182 124.463 120.570 -0.482 0.000 3.083 416 I HA -0.009 4.162 4.170 0.001 0.000 0.273 416 I C 1.146 176.882 176.117 -0.635 0.000 1.297 416 I CA 0.657 61.686 61.300 -0.452 0.000 1.452 416 I CB -0.727 37.108 38.000 -0.275 0.000 1.078 416 I HN 0.853 nan 8.210 nan 0.000 0.484 417 G N 1.278 109.317 108.800 -1.269 0.000 2.353 417 G HA2 0.299 4.259 3.960 0.001 0.000 0.239 417 G HA3 0.299 4.259 3.960 0.001 0.000 0.239 417 G C 0.045 174.829 174.900 -0.194 0.000 1.295 417 G CA 0.105 44.845 45.100 -0.599 0.000 0.884 417 G HN 0.471 nan 8.290 nan 0.000 0.537 418 A N 4.042 126.806 122.820 -0.094 0.000 2.440 418 A HA 0.516 4.837 4.320 0.001 0.000 0.251 418 A C 0.799 178.392 177.584 0.014 0.000 1.089 418 A CA -0.367 51.651 52.037 -0.033 0.000 0.779 418 A CB 0.250 19.235 19.000 -0.025 0.000 1.022 418 A HN 0.625 nan 8.150 nan 0.000 0.492 419 M N 1.814 121.437 119.600 0.037 0.000 2.240 419 M HA 0.126 4.606 4.480 0.001 0.000 0.333 419 M C -0.174 176.171 176.300 0.075 0.000 1.110 419 M CA 0.163 55.507 55.300 0.074 0.000 1.173 419 M CB 0.592 33.242 32.600 0.084 0.000 1.458 419 M HN 0.726 nan 8.290 nan 0.000 0.458 420 D N 4.331 124.799 120.400 0.114 0.000 2.453 420 D HA 0.306 4.947 4.640 0.001 0.000 0.238 420 D C -1.745 174.671 176.300 0.192 0.000 1.088 420 D CA -1.652 52.425 54.000 0.128 0.000 0.854 420 D CB 1.786 42.662 40.800 0.127 0.000 1.076 420 D HN 0.258 nan 8.370 nan 0.000 0.533 421 P HA -0.089 nan 4.420 nan 0.000 0.223 421 P C 0.118 177.542 177.300 0.207 0.000 1.144 421 P CA 0.761 63.961 63.100 0.166 0.000 0.783 421 P CB 0.377 32.132 31.700 0.092 0.000 0.771 422 N N -1.808 117.026 118.700 0.223 0.000 2.214 422 N HA 0.159 4.899 4.740 0.001 0.000 0.214 422 N C -0.635 175.113 175.510 0.395 0.000 1.132 422 N CA -0.345 52.846 53.050 0.235 0.000 0.856 422 N CB 0.060 38.637 38.487 0.150 0.000 1.020 422 N HN 0.066 nan 8.380 nan 0.000 0.509 423 F N -0.567 119.547 119.950 0.274 0.000 2.539 423 F HA 0.528 5.056 4.527 0.001 0.000 0.318 423 F C 0.896 176.676 175.800 -0.033 0.000 1.135 423 F CA -0.877 57.221 58.000 0.162 0.000 0.915 423 F CB 1.494 40.531 39.000 0.061 0.000 1.176 423 F HN -0.117 nan 8.300 nan 0.000 0.440 424 G N 1.796 110.067 108.800 -0.881 0.000 2.556 424 G HA2 0.359 4.319 3.960 0.001 0.000 0.209 424 G HA3 0.359 4.319 3.960 0.001 0.000 0.209 424 G C 1.028 175.471 174.900 -0.761 0.000 1.159 424 G CA 0.327 44.748 45.100 -1.132 0.000 0.828 424 G HN 1.719 nan 8.290 nan 0.000 0.553 425 G N -1.517 106.657 108.800 -1.043 0.000 2.148 425 G HA2 -0.109 3.851 3.960 0.001 0.000 0.203 425 G HA3 -0.109 3.851 3.960 0.001 0.000 0.203 425 G C 0.264 175.089 174.900 -0.125 0.000 0.993 425 G CA 0.455 45.302 45.100 -0.421 0.000 0.661 425 G HN 1.631 nan 8.290 nan 0.000 0.518 426 C N -0.924 118.260 119.300 -0.193 0.000 2.888 426 C HA 1.061 5.521 4.460 0.001 0.000 0.308 426 C C 0.589 175.537 174.990 -0.071 0.000 1.213 426 C CA 0.059 59.048 59.018 -0.049 0.000 1.461 426 C CB 1.649 29.360 27.740 -0.047 0.000 1.934 426 C HN 1.815 nan 8.230 nan 0.000 0.474 427 G N 1.732 110.502 108.800 -0.051 0.000 2.687 427 G HA2 0.953 4.913 3.960 0.001 0.000 0.291 427 G HA3 0.953 4.913 3.960 0.001 0.000 0.291 427 G C -1.605 173.243 174.900 -0.086 0.000 1.420 427 G CA -0.799 44.260 45.100 -0.068 0.000 0.796 427 G HN 1.384 nan 8.290 nan 0.000 0.485 428 R N -1.593 118.858 120.500 -0.081 0.000 2.728 428 R HA 0.779 5.119 4.340 0.001 0.000 0.274 428 R C -0.999 175.197 176.300 -0.173 0.000 1.030 428 R CA -0.943 55.094 56.100 -0.106 0.000 0.876 428 R CB 1.604 31.902 30.300 -0.004 0.000 1.259 428 R HN 1.267 nan 8.270 nan 0.000 0.468 429 M N 0.291 119.719 119.600 -0.287 0.000 3.015 429 M HA 0.385 4.865 4.480 0.001 0.000 0.272 429 M C -2.128 173.930 176.300 -0.403 0.000 1.085 429 M CA -0.988 54.076 55.300 -0.394 0.000 0.795 429 M CB 1.626 34.131 32.600 -0.158 0.000 1.632 429 M HN 0.591 nan 8.290 nan 0.000 0.535 430 L N 1.850 122.841 121.223 -0.387 0.000 2.334 430 L HA 0.626 4.966 4.340 0.001 0.000 0.276 430 L C 0.524 177.357 176.870 -0.062 0.000 1.014 430 L CA -0.835 53.885 54.840 -0.199 0.000 0.815 430 L CB 2.224 44.189 42.059 -0.158 0.000 1.268 430 L HN 0.938 nan 8.230 nan 0.000 0.428 431 T N -2.194 112.362 114.554 0.003 0.000 2.898 431 T HA 0.228 4.578 4.350 0.001 0.000 0.301 431 T C -0.149 174.599 174.700 0.080 0.000 1.049 431 T CA -0.955 61.181 62.100 0.059 0.000 1.095 431 T CB 1.038 69.955 68.868 0.082 0.000 0.976 431 T HN 0.619 nan 8.240 nan 0.000 0.539 432 D N 0.756 121.223 120.400 0.110 0.000 2.425 432 D HA 0.149 4.790 4.640 0.001 0.000 0.274 432 D C 0.695 177.066 176.300 0.120 0.000 1.242 432 D CA -0.724 53.345 54.000 0.115 0.000 1.060 432 D CB 0.056 40.937 40.800 0.136 0.000 1.112 432 D HN 0.443 nan 8.370 nan 0.000 0.561 433 D N -1.176 119.289 120.400 0.108 0.000 2.310 433 D HA -0.096 4.544 4.640 0.001 0.000 0.212 433 D C 0.611 176.982 176.300 0.119 0.000 0.965 433 D CA 0.694 54.755 54.000 0.102 0.000 0.879 433 D CB -0.144 40.705 40.800 0.083 0.000 0.921 433 D HN 0.336 nan 8.370 nan 0.000 0.510 434 N N -0.197 118.593 118.700 0.151 0.000 2.280 434 N HA 0.079 4.819 4.740 0.001 0.000 0.192 434 N C 1.281 176.959 175.510 0.280 0.000 1.109 434 N CA 0.531 53.700 53.050 0.198 0.000 0.855 434 N CB 1.325 39.946 38.487 0.223 0.000 0.974 434 N HN 0.166 nan 8.380 nan 0.000 0.482 435 G N 0.906 109.838 108.800 0.221 0.000 2.148 435 G HA2 -0.322 3.638 3.960 0.001 0.000 0.254 435 G HA3 -0.322 3.638 3.960 0.001 0.000 0.254 435 G C -0.173 174.851 174.900 0.207 0.000 0.981 435 G CA 0.117 45.346 45.100 0.215 0.000 0.670 435 G HN 0.466 nan 8.290 nan 0.000 0.528 436 Y N 1.063 121.346 120.300 -0.028 0.000 2.304 436 Y HA 0.580 5.130 4.550 0.000 0.000 0.327 436 Y C 0.300 176.138 175.900 -0.102 0.000 1.209 436 Y CA -0.779 57.126 58.100 -0.326 0.000 1.299 436 Y CB 0.497 38.721 38.460 -0.394 0.000 1.249 436 Y HN 0.599 nan 8.280 nan 0.000 0.519 437 Y N 3.067 122.850 120.300 -0.860 0.000 2.588 437 Y HA 0.730 5.280 4.550 0.000 0.000 0.343 437 Y C -2.150 173.329 175.900 -0.701 0.000 1.065 437 Y CA -1.750 56.021 58.100 -0.549 0.000 1.038 437 Y CB 1.226 39.534 38.460 -0.253 0.000 1.297 437 Y HN 0.565 nan 8.280 nan 0.000 0.467 438 V N 4.841 124.658 119.914 -0.162 0.000 2.882 438 V HA 0.739 4.859 4.120 0.001 0.000 0.295 438 V C -2.053 174.162 176.094 0.201 0.000 1.273 438 V CA -0.805 61.424 62.300 -0.118 0.000 0.949 438 V CB 1.476 33.180 31.823 -0.198 0.000 1.071 438 V HN 1.104 nan 8.190 nan 0.000 0.432 439 F N 3.988 123.979 119.950 0.068 0.000 2.664 439 F HA 0.864 5.391 4.527 0.001 0.000 0.317 439 F C -0.806 175.045 175.800 0.084 0.000 1.108 439 F CA -1.186 56.863 58.000 0.081 0.000 0.957 439 F CB 1.680 40.745 39.000 0.108 0.000 1.365 439 F HN 0.633 nan 8.300 nan 0.000 0.475 440 R N 0.757 121.388 120.500 0.218 0.000 2.740 440 R HA 0.760 5.100 4.340 0.001 0.000 0.282 440 R C -1.289 175.160 176.300 0.250 0.000 0.969 440 R CA -0.226 55.935 56.100 0.101 0.000 0.918 440 R CB 2.140 32.490 30.300 0.083 0.000 1.175 440 R HN 1.093 nan 8.270 nan 0.000 0.464 441 T N 2.321 116.992 114.554 0.194 0.000 2.653 441 T HA 0.436 4.786 4.350 0.001 0.000 0.306 441 T C -1.668 173.141 174.700 0.183 0.000 1.426 441 T CA -0.608 61.669 62.100 0.296 0.000 1.008 441 T CB 0.920 70.043 68.868 0.424 0.000 1.692 441 T HN 0.309 nan 8.240 nan 0.000 0.483 442 I N 2.637 123.307 120.570 0.168 0.000 2.377 442 I HA 0.420 4.591 4.170 0.001 0.000 0.293 442 I C 0.356 176.388 176.117 -0.142 0.000 0.987 442 I CA -0.761 60.495 61.300 -0.075 0.000 1.185 442 I CB 1.495 39.284 38.000 -0.352 0.000 1.341 442 I HN 0.678 nan 8.210 nan 0.000 0.455 443 K N 8.505 128.785 120.400 -0.200 0.000 2.412 443 K HA 0.169 4.490 4.320 0.001 0.000 0.284 443 K C -2.194 174.199 176.600 -0.345 0.000 1.046 443 K CA -0.976 55.103 56.287 -0.347 0.000 0.999 443 K CB 0.477 32.691 32.500 -0.476 0.000 0.941 443 K HN 0.314 nan 8.250 nan 0.000 0.474 444 P HA 0.058 nan 4.420 nan 0.000 0.271 444 P C -0.264 176.903 177.300 -0.222 0.000 1.218 444 P CA -0.327 62.606 63.100 -0.278 0.000 0.780 444 P CB 1.077 32.612 31.700 -0.274 0.000 0.901 445 G N 2.624 111.340 108.800 -0.140 0.000 2.451 445 G HA2 0.472 4.432 3.960 0.001 0.000 0.303 445 G HA3 0.472 4.432 3.960 0.001 0.000 0.303 445 G C -2.651 172.291 174.900 0.069 0.000 1.166 445 G CA -1.568 43.514 45.100 -0.030 0.000 0.884 445 G HN 0.315 nan 8.290 nan 0.000 0.514 446 P HA 0.057 nan 4.420 nan 0.000 0.269 446 P C -1.235 176.270 177.300 0.342 0.000 1.217 446 P CA 0.193 63.466 63.100 0.288 0.000 0.783 446 P CB 0.346 32.237 31.700 0.319 0.000 0.898 447 Y N 3.598 124.012 120.300 0.190 0.000 2.328 447 Y HA 0.395 4.945 4.550 0.000 0.000 0.333 447 Y C -2.465 173.323 175.900 -0.187 0.000 0.958 447 Y CA -2.796 55.288 58.100 -0.026 0.000 1.167 447 Y CB 1.438 39.953 38.460 0.092 0.000 1.151 447 Y HN 0.266 nan 8.280 nan 0.000 0.470 448 P HA 0.126 nan 4.420 nan 0.000 0.281 448 P C -1.066 175.670 177.300 -0.940 0.000 1.252 448 P CA 0.226 62.361 63.100 -1.609 0.000 0.778 448 P CB 0.778 31.093 31.700 -2.309 0.000 0.895 449 W N 3.126 123.999 121.300 -0.711 0.000 3.047 449 W HA 0.504 5.164 4.660 -0.000 0.000 0.341 449 W C -1.352 175.038 176.519 -0.215 0.000 1.225 449 W CA -1.537 55.606 57.345 -0.336 0.000 1.150 449 W CB 0.785 30.229 29.460 -0.028 0.000 1.470 449 W HN 0.293 nan 8.180 nan 0.000 0.578 450 R N 2.821 123.264 120.500 -0.094 0.000 2.522 450 R HA 0.157 4.497 4.340 0.001 0.000 0.290 450 R C -0.260 175.826 176.300 -0.357 0.000 1.216 450 R CA 0.146 56.097 56.100 -0.249 0.000 1.250 450 R CB -0.089 30.157 30.300 -0.090 0.000 1.143 450 R HN 0.621 nan 8.270 nan 0.000 0.553 451 N N 2.005 120.259 118.700 -0.744 0.000 2.660 451 N HA 0.129 4.869 4.740 0.001 0.000 0.231 451 N C -0.278 175.008 175.510 -0.374 0.000 1.022 451 N CA 0.428 53.095 53.050 -0.637 0.000 1.178 451 N CB 0.592 38.419 38.487 -1.100 0.000 1.536 451 N HN 0.275 nan 8.380 nan 0.000 0.582 452 R N 0.175 120.439 120.500 -0.393 0.000 2.573 452 R HA 0.277 4.617 4.340 0.001 0.000 0.272 452 R C 0.899 177.050 176.300 -0.247 0.000 1.009 452 R CA -0.607 55.356 56.100 -0.229 0.000 1.059 452 R CB 1.017 31.216 30.300 -0.169 0.000 1.112 452 R HN 0.269 nan 8.270 nan 0.000 0.517 453 I N 1.298 121.774 120.570 -0.156 0.000 2.248 453 I HA -0.280 3.890 4.170 0.001 0.000 0.248 453 I C 0.851 176.882 176.117 -0.143 0.000 1.107 453 I CA 1.743 62.961 61.300 -0.137 0.000 1.373 453 I CB -0.188 37.767 38.000 -0.075 0.000 1.055 453 I HN 0.488 nan 8.210 nan 0.000 0.418 454 N N 1.063 119.708 118.700 -0.092 0.000 2.671 454 N HA 0.075 4.815 4.740 0.001 0.000 0.303 454 N C -0.513 175.020 175.510 0.038 0.000 1.351 454 N CA -0.078 52.980 53.050 0.014 0.000 0.991 454 N CB -0.170 38.387 38.487 0.117 0.000 1.307 454 N HN 0.266 nan 8.380 nan 0.000 0.512 455 E N -0.256 119.798 120.200 -0.243 0.000 2.301 455 E HA 0.307 4.657 4.350 0.001 0.000 0.275 455 E C -1.226 175.292 176.600 -0.136 0.000 1.030 455 E CA -0.172 56.064 56.400 -0.273 0.000 0.852 455 E CB 0.672 29.810 29.700 -0.937 0.000 1.060 455 E HN 0.111 nan 8.360 nan 0.000 0.401 456 W N 3.695 125.081 121.300 0.142 0.000 2.830 456 W HA 0.398 5.058 4.660 0.001 0.000 0.335 456 W C -0.492 176.225 176.519 0.330 0.000 1.043 456 W CA -0.832 56.666 57.345 0.254 0.000 1.239 456 W CB 1.116 30.629 29.460 0.088 0.000 1.378 456 W HN 0.217 nan 8.180 nan 0.000 0.456 457 R N 3.835 124.626 120.500 0.486 0.000 2.438 457 R HA 0.310 4.650 4.340 0.001 0.000 0.287 457 R C -2.041 174.436 176.300 0.294 0.000 1.077 457 R CA -2.133 54.105 56.100 0.229 0.000 1.034 457 R CB -0.044 30.241 30.300 -0.025 0.000 0.993 457 R HN 0.196 nan 8.270 nan 0.000 0.459 458 P HA 0.057 nan 4.420 nan 0.000 0.273 458 P C -0.594 176.934 177.300 0.380 0.000 1.250 458 P CA -0.406 62.844 63.100 0.249 0.000 0.793 458 P CB 0.512 32.299 31.700 0.146 0.000 1.011 459 A N 1.931 124.930 122.820 0.299 0.000 2.540 459 A HA 0.252 4.572 4.320 0.001 0.000 0.239 459 A C 0.606 178.402 177.584 0.353 0.000 1.061 459 A CA 0.530 52.707 52.037 0.235 0.000 0.758 459 A CB -0.785 18.248 19.000 0.055 0.000 0.991 459 A HN 0.865 nan 8.150 nan 0.000 0.502 460 H N -0.274 118.788 119.070 -0.012 0.000 3.064 460 H HA 0.613 5.170 4.556 0.001 0.000 0.352 460 H C -1.955 173.063 175.328 -0.517 0.000 1.260 460 H CA -1.223 54.611 56.048 -0.357 0.000 1.160 460 H CB 0.781 30.209 29.762 -0.556 0.000 1.879 460 H HN 0.458 nan 8.280 nan 0.000 0.544 461 I N 2.793 122.796 120.570 -0.944 0.000 2.436 461 I HA 0.185 4.355 4.170 0.001 0.000 0.289 461 I C 0.004 175.529 176.117 -0.987 0.000 1.010 461 I CA -0.672 60.068 61.300 -0.933 0.000 1.098 461 I CB 1.588 38.992 38.000 -0.993 0.000 1.266 461 I HN 0.464 nan 8.210 nan 0.000 0.434 462 H N 6.403 124.936 119.070 -0.895 0.000 2.582 462 H HA 0.385 4.942 4.556 0.001 0.000 0.345 462 H C -0.871 173.840 175.328 -1.028 0.000 1.104 462 H CA 0.254 55.574 56.048 -1.213 0.000 1.390 462 H CB 1.307 29.694 29.762 -2.293 0.000 1.461 462 H HN 0.444 nan 8.280 nan 0.000 0.551 463 F N -0.338 119.210 119.950 -0.668 0.000 2.613 463 F HA 0.540 5.067 4.527 0.000 0.000 0.310 463 F C -0.804 174.958 175.800 -0.063 0.000 1.085 463 F CA -1.012 56.811 58.000 -0.295 0.000 0.945 463 F CB 1.803 40.739 39.000 -0.107 0.000 1.298 463 F HN 0.353 nan 8.300 nan 0.000 0.455 464 S N 2.279 118.146 115.700 0.278 0.000 2.540 464 S HA 0.858 5.328 4.470 0.001 0.000 0.275 464 S C -1.946 172.747 174.600 0.155 0.000 1.123 464 S CA -0.479 57.836 58.200 0.192 0.000 0.907 464 S CB 1.354 64.704 63.200 0.249 0.000 1.081 464 S HN 0.702 nan 8.310 nan 0.000 0.476 465 L N 4.193 125.474 121.223 0.096 0.000 2.408 465 L HA 0.673 5.013 4.340 0.001 0.000 0.268 465 L C -0.869 176.006 176.870 0.008 0.000 0.986 465 L CA -0.246 54.624 54.840 0.050 0.000 0.820 465 L CB 1.940 44.040 42.059 0.068 0.000 1.303 465 L HN 0.663 nan 8.230 nan 0.000 0.411 466 I N 2.173 122.760 120.570 0.029 0.000 2.439 466 I HA 0.709 4.880 4.170 0.001 0.000 0.285 466 I C 0.148 176.337 176.117 0.120 0.000 1.021 466 I CA -0.202 61.150 61.300 0.086 0.000 1.091 466 I CB 1.762 39.879 38.000 0.194 0.000 1.242 466 I HN 0.821 nan 8.210 nan 0.000 0.439 467 A N 4.397 127.272 122.820 0.091 0.000 3.324 467 A HA 0.408 4.728 4.320 0.001 0.000 0.196 467 A C 0.604 178.246 177.584 0.097 0.000 1.506 467 A CA 0.133 52.228 52.037 0.097 0.000 1.687 467 A CB -0.123 18.916 19.000 0.065 0.000 1.570 467 A HN 0.627 nan 8.150 nan 0.000 0.533 468 D N -0.694 119.762 120.400 0.092 0.000 2.240 468 D HA 0.324 4.964 4.640 0.001 0.000 0.206 468 D C 0.749 177.119 176.300 0.116 0.000 0.963 468 D CA 1.241 55.301 54.000 0.100 0.000 0.863 468 D CB 0.139 41.008 40.800 0.115 0.000 0.973 468 D HN 0.529 nan 8.370 nan 0.000 0.501 469 G N -1.085 107.764 108.800 0.081 0.000 2.542 469 G HA2 0.141 4.102 3.960 0.001 0.000 0.311 469 G HA3 0.141 4.102 3.960 0.001 0.000 0.311 469 G C -0.354 174.523 174.900 -0.039 0.000 1.298 469 G CA -0.824 44.282 45.100 0.010 0.000 0.973 469 G HN 0.151 nan 8.290 nan 0.000 0.487 470 W N 2.078 123.294 121.300 -0.140 0.000 2.350 470 W HA -0.185 4.476 4.660 0.001 0.000 0.289 470 W C 1.951 178.368 176.519 -0.171 0.000 1.215 470 W CA 1.247 58.523 57.345 -0.114 0.000 1.236 470 W CB 0.195 29.616 29.460 -0.065 0.000 1.130 470 W HN 0.600 nan 8.180 nan 0.000 0.541 471 A N 0.331 123.027 122.820 -0.206 0.000 2.125 471 A HA -0.239 4.082 4.320 0.001 0.000 0.219 471 A C 1.774 179.102 177.584 -0.425 0.000 1.156 471 A CA 1.585 53.422 52.037 -0.333 0.000 0.671 471 A CB -0.648 18.154 19.000 -0.330 0.000 0.794 471 A HN 0.568 nan 8.150 nan 0.000 0.459 472 Q N -1.066 118.449 119.800 -0.475 0.000 2.425 472 Q HA 0.060 4.400 4.340 0.001 0.000 0.204 472 Q C 0.633 176.477 176.000 -0.261 0.000 0.933 472 Q CA -0.311 55.297 55.803 -0.326 0.000 0.939 472 Q CB 0.043 28.631 28.738 -0.251 0.000 1.044 472 Q HN 0.459 nan 8.270 nan 0.000 0.513 473 R N 1.891 122.159 120.500 -0.386 0.000 2.485 473 R HA 0.035 4.376 4.340 0.001 0.000 0.304 473 R C -1.163 174.967 176.300 -0.283 0.000 0.934 473 R CA 0.484 56.330 56.100 -0.424 0.000 1.102 473 R CB -0.166 29.634 30.300 -0.834 0.000 0.906 473 R HN 0.057 nan 8.270 nan 0.000 0.407 474 L N 5.406 126.526 121.223 -0.171 0.000 2.472 474 L HA 0.606 4.946 4.340 0.001 0.000 0.260 474 L C -1.504 175.310 176.870 -0.092 0.000 0.963 474 L CA -0.477 54.296 54.840 -0.111 0.000 0.829 474 L CB 1.829 43.871 42.059 -0.029 0.000 1.348 474 L HN 0.690 nan 8.230 nan 0.000 0.408 475 I N 3.274 123.760 120.570 -0.140 0.000 2.533 475 I HA 0.700 4.871 4.170 0.001 0.000 0.290 475 I C -0.382 175.518 176.117 -0.362 0.000 1.056 475 I CA -0.176 61.002 61.300 -0.202 0.000 1.057 475 I CB 2.131 40.097 38.000 -0.057 0.000 1.240 475 I HN 0.735 nan 8.210 nan 0.000 0.423 476 S N 4.276 119.496 115.700 -0.799 0.000 2.873 476 S HA 0.599 5.070 4.470 0.001 0.000 0.303 476 S C -1.919 172.079 174.600 -1.003 0.000 1.222 476 S CA -0.479 57.242 58.200 -0.799 0.000 0.923 476 S CB 1.996 64.809 63.200 -0.644 0.000 1.286 476 S HN 0.636 nan 8.310 nan 0.000 0.571 477 Q N 0.203 119.614 119.800 -0.648 0.000 2.377 477 Q HA 0.569 4.910 4.340 0.001 0.000 0.279 477 Q C -1.761 174.002 176.000 -0.396 0.000 1.049 477 Q CA -0.684 54.746 55.803 -0.621 0.000 0.825 477 Q CB 2.203 30.489 28.738 -0.753 0.000 1.401 477 Q HN 0.577 nan 8.270 nan 0.000 0.404 478 F N -0.871 118.681 119.950 -0.664 0.000 2.561 478 F HA 0.768 5.295 4.527 0.000 0.000 0.321 478 F C -1.502 173.599 175.800 -1.165 0.000 1.065 478 F CA -0.922 56.528 58.000 -0.916 0.000 0.934 478 F CB 0.823 38.927 39.000 -1.495 0.000 1.215 478 F HN 0.427 nan 8.300 nan 0.000 0.471 479 Y N 0.615 120.816 120.300 -0.165 0.000 2.675 479 Y HA 0.698 5.249 4.550 0.001 0.000 0.328 479 Y C -1.030 174.683 175.900 -0.313 0.000 1.092 479 Y CA -1.551 56.444 58.100 -0.175 0.000 1.190 479 Y CB 1.190 39.635 38.460 -0.024 0.000 1.350 479 Y HN 0.457 nan 8.280 nan 0.000 0.525 480 F N 0.227 120.243 119.950 0.110 0.000 2.436 480 F HA 0.283 4.810 4.527 0.000 0.000 0.340 480 F C 0.357 176.231 175.800 0.123 0.000 1.113 480 F CA -1.329 56.662 58.000 -0.015 0.000 1.022 480 F CB 1.156 40.009 39.000 -0.246 0.000 1.128 480 F HN 0.423 nan 8.300 nan 0.000 0.466 481 E N 1.716 122.129 120.200 0.354 0.000 2.708 481 E HA 0.205 4.556 4.350 0.001 0.000 0.260 481 E C 1.219 177.972 176.600 0.255 0.000 0.937 481 E CA 1.286 57.858 56.400 0.287 0.000 0.953 481 E CB 0.201 30.079 29.700 0.297 0.000 0.915 481 E HN 0.943 nan 8.360 nan 0.000 0.487 482 G N 4.121 113.022 108.800 0.169 0.000 2.268 482 G HA2 -0.287 3.673 3.960 0.001 0.000 0.240 482 G HA3 -0.287 3.673 3.960 0.001 0.000 0.240 482 G C 0.113 175.076 174.900 0.104 0.000 1.010 482 G CA 0.119 45.296 45.100 0.128 0.000 0.618 482 G HN 0.731 nan 8.290 nan 0.000 0.516 483 D N 1.929 122.406 120.400 0.128 0.000 2.451 483 D HA 0.317 4.957 4.640 0.001 0.000 0.254 483 D C 2.101 178.434 176.300 0.054 0.000 1.204 483 D CA 0.946 55.004 54.000 0.098 0.000 0.896 483 D CB 0.827 41.717 40.800 0.149 0.000 1.136 483 D HN 0.443 nan 8.370 nan 0.000 0.499 484 T N 1.636 116.207 114.554 0.029 0.000 2.915 484 T HA -0.126 4.224 4.350 0.001 0.000 0.269 484 T C 2.170 176.869 174.700 -0.002 0.000 1.071 484 T CA 0.476 62.580 62.100 0.007 0.000 1.132 484 T CB -0.160 68.702 68.868 -0.009 0.000 0.878 484 T HN 0.439 nan 8.240 nan 0.000 0.479 485 L N 0.107 121.336 121.223 0.010 0.000 2.362 485 L HA 0.114 4.454 4.340 0.001 0.000 0.219 485 L C 2.508 179.367 176.870 -0.017 0.000 1.134 485 L CA 0.632 55.483 54.840 0.019 0.000 0.807 485 L CB -0.657 41.446 42.059 0.073 0.000 0.927 485 L HN 0.279 nan 8.230 nan 0.000 0.447 486 I N 0.075 120.615 120.570 -0.051 0.000 2.264 486 I HA -0.310 3.860 4.170 0.001 0.000 0.248 486 I C 1.713 177.759 176.117 -0.118 0.000 1.111 486 I CA 1.338 62.549 61.300 -0.149 0.000 1.382 486 I CB -0.312 37.613 38.000 -0.125 0.000 1.060 486 I HN 0.316 nan 8.210 nan 0.000 0.418 487 D N 0.084 120.448 120.400 -0.059 0.000 2.363 487 D HA -0.053 4.587 4.640 0.001 0.000 0.220 487 D C 1.726 178.007 176.300 -0.032 0.000 0.994 487 D CA 1.162 55.136 54.000 -0.043 0.000 0.890 487 D CB 0.148 40.933 40.800 -0.024 0.000 0.906 487 D HN 0.410 nan 8.370 nan 0.000 0.530 488 S N -1.028 114.658 115.700 -0.024 0.000 2.666 488 S HA 0.062 4.532 4.470 0.001 0.000 0.239 488 S C 0.653 175.264 174.600 0.018 0.000 1.031 488 S CA -0.674 57.526 58.200 -0.001 0.000 1.015 488 S CB -0.275 62.932 63.200 0.012 0.000 0.981 488 S HN 0.191 nan 8.310 nan 0.000 0.547 489 C N 3.976 123.273 119.300 -0.005 0.000 2.566 489 C HA 0.502 4.962 4.460 0.001 0.000 0.393 489 C C -1.184 173.813 174.990 0.012 0.000 1.309 489 C CA -1.451 57.582 59.018 0.025 0.000 1.801 489 C CB 0.548 28.251 27.740 -0.061 0.000 2.493 489 C HN 0.344 nan 8.230 nan 0.000 0.575 490 P HA -0.074 nan 4.420 nan 0.000 0.218 490 P C 1.442 178.734 177.300 -0.013 0.000 1.149 490 P CA 1.462 64.597 63.100 0.059 0.000 0.817 490 P CB 0.074 31.848 31.700 0.124 0.000 0.785 491 I N -1.445 119.073 120.570 -0.088 0.000 2.202 491 I HA -0.192 3.978 4.170 0.001 0.000 0.242 491 I C 2.119 178.131 176.117 -0.175 0.000 1.091 491 I CA 1.037 62.162 61.300 -0.293 0.000 1.368 491 I CB -0.554 37.166 38.000 -0.467 0.000 1.058 491 I HN -0.064 nan 8.210 nan 0.000 0.410 492 L N 1.034 122.163 121.223 -0.157 0.000 2.201 492 L HA -0.136 4.204 4.340 0.001 0.000 0.212 492 L C 2.130 178.947 176.870 -0.089 0.000 1.105 492 L CA 1.797 56.547 54.840 -0.149 0.000 0.775 492 L CB -0.552 41.325 42.059 -0.302 0.000 0.913 492 L HN 0.057 nan 8.230 nan 0.000 0.440 493 K N -1.161 119.198 120.400 -0.069 0.000 2.486 493 K HA -0.023 4.297 4.320 0.001 0.000 0.194 493 K C 1.725 178.315 176.600 -0.017 0.000 1.033 493 K CA 1.081 57.346 56.287 -0.037 0.000 1.004 493 K CB -0.169 32.316 32.500 -0.024 0.000 0.798 493 K HN 0.555 nan 8.250 nan 0.000 0.495 494 T N -0.783 113.761 114.554 -0.017 0.000 3.035 494 T HA 0.007 4.357 4.350 0.001 0.000 0.268 494 T C 0.891 175.602 174.700 0.019 0.000 1.109 494 T CA 0.325 62.432 62.100 0.011 0.000 1.119 494 T CB -0.315 68.570 68.868 0.028 0.000 0.900 494 T HN 0.014 nan 8.240 nan 0.000 0.503 495 I N 2.932 123.506 120.570 0.007 0.000 2.452 495 I HA 0.179 4.350 4.170 0.001 0.000 0.287 495 I C -1.415 174.706 176.117 0.006 0.000 1.079 495 I CA -2.286 59.021 61.300 0.012 0.000 1.387 495 I CB 1.534 39.538 38.000 0.007 0.000 1.404 495 I HN -0.015 nan 8.210 nan 0.000 0.522 496 P HA -0.131 nan 4.420 nan 0.000 0.215 496 P C 0.149 177.450 177.300 0.003 0.000 1.157 496 P CA 1.077 64.183 63.100 0.011 0.000 0.874 496 P CB 0.148 31.859 31.700 0.018 0.000 0.790 497 S N -1.602 114.096 115.700 -0.003 0.000 2.608 497 S HA 0.307 4.777 4.470 0.001 0.000 0.291 497 S C 1.073 175.671 174.600 -0.004 0.000 1.146 497 S CA -0.575 57.623 58.200 -0.004 0.000 1.043 497 S CB 2.055 65.251 63.200 -0.007 0.000 1.037 497 S HN -0.143 nan 8.310 nan 0.000 0.520 498 E N 1.393 121.592 120.200 -0.002 0.000 2.106 498 E HA -0.202 4.148 4.350 0.001 0.000 0.192 498 E C 2.144 178.747 176.600 0.006 0.000 0.984 498 E CA 2.031 58.431 56.400 0.000 0.000 0.806 498 E CB -0.402 29.299 29.700 0.001 0.000 0.750 498 E HN 0.879 nan 8.360 nan 0.000 0.458 499 Q N -0.407 119.395 119.800 0.004 0.000 2.124 499 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 499 Q C 1.996 178.002 176.000 0.010 0.000 0.977 499 Q CA 1.207 57.014 55.803 0.007 0.000 0.850 499 Q CB -0.283 28.456 28.738 0.001 0.000 0.901 499 Q HN 0.181 nan 8.270 nan 0.000 0.429 500 Q N 0.948 120.747 119.800 -0.001 0.000 2.123 500 Q HA -0.028 4.313 4.340 0.001 0.000 0.199 500 Q C 2.079 178.098 176.000 0.031 0.000 0.966 500 Q CA 1.255 57.056 55.803 -0.002 0.000 0.845 500 Q CB -0.057 28.658 28.738 -0.038 0.000 0.907 500 Q HN 0.496 nan 8.270 nan 0.000 0.439 501 R N 0.163 120.678 120.500 0.025 0.000 2.081 501 R HA -0.051 4.290 4.340 0.001 0.000 0.235 501 R C 2.239 178.582 176.300 0.071 0.000 1.131 501 R CA 1.037 57.158 56.100 0.035 0.000 0.960 501 R CB -0.161 30.137 30.300 -0.004 0.000 0.856 501 R HN 0.146 nan 8.270 nan 0.000 0.436 502 R N 0.203 120.739 120.500 0.061 0.000 2.237 502 R HA 0.010 4.350 4.340 0.001 0.000 0.219 502 R C 1.924 178.298 176.300 0.124 0.000 1.080 502 R CA 0.842 56.992 56.100 0.084 0.000 0.995 502 R CB -0.062 30.272 30.300 0.057 0.000 0.875 502 R HN 0.192 nan 8.270 nan 0.000 0.462 503 A N 0.589 123.481 122.820 0.119 0.000 2.209 503 A HA 0.001 4.321 4.320 0.001 0.000 0.212 503 A C 1.625 179.390 177.584 0.302 0.000 1.158 503 A CA 0.705 52.827 52.037 0.142 0.000 0.742 503 A CB -0.056 18.990 19.000 0.078 0.000 0.790 503 A HN 0.194 nan 8.150 nan 0.000 0.472 504 L N -0.355 121.066 121.223 0.330 0.000 2.700 504 L HA 0.350 4.691 4.340 0.001 0.000 0.234 504 L C -0.377 176.696 176.870 0.338 0.000 1.156 504 L CA -0.046 55.062 54.840 0.445 0.000 0.946 504 L CB 0.119 42.427 42.059 0.415 0.000 1.216 504 L HN 0.237 nan 8.230 nan 0.000 0.493 505 I N 0.882 121.629 120.570 0.295 0.000 2.312 505 I HA 0.314 4.485 4.170 0.001 0.000 0.290 505 I C 0.614 176.818 176.117 0.146 0.000 1.008 505 I CA -0.413 60.999 61.300 0.187 0.000 1.226 505 I CB 1.591 39.696 38.000 0.176 0.000 1.371 505 I HN -0.021 nan 8.210 nan 0.000 0.468 506 A N 7.473 130.250 122.820 -0.072 0.000 2.450 506 A HA 0.494 4.814 4.320 0.001 0.000 0.255 506 A C -0.509 177.219 177.584 0.239 0.000 1.096 506 A CA -0.264 51.743 52.037 -0.049 0.000 0.778 506 A CB 0.155 18.861 19.000 -0.489 0.000 1.031 506 A HN 0.521 nan 8.150 nan 0.000 0.494 507 L N 1.822 123.207 121.223 0.269 0.000 2.312 507 L HA 0.303 4.644 4.340 0.001 0.000 0.281 507 L C 0.864 177.870 176.870 0.228 0.000 1.070 507 L CA -0.125 54.868 54.840 0.255 0.000 0.805 507 L CB 1.147 43.291 42.059 0.142 0.000 1.174 507 L HN 0.854 nan 8.230 nan 0.000 0.434 508 E N 1.715 121.977 120.200 0.103 0.000 2.415 508 E HA -0.053 4.297 4.350 0.001 0.000 0.263 508 E C -0.863 175.701 176.600 -0.059 0.000 0.995 508 E CA -0.032 56.255 56.400 -0.188 0.000 0.915 508 E CB 0.535 30.183 29.700 -0.087 0.000 0.951 508 E HN 0.468 nan 8.360 nan 0.000 0.449 509 D N 4.688 125.078 120.400 -0.016 0.000 2.551 509 D HA 0.109 4.749 4.640 0.001 0.000 0.294 509 D C 0.655 176.862 176.300 -0.155 0.000 1.201 509 D CA -0.285 53.717 54.000 0.004 0.000 0.941 509 D CB 0.331 41.220 40.800 0.148 0.000 0.995 509 D HN 0.498 nan 8.370 nan 0.000 0.502 510 K N -0.010 120.073 120.400 -0.529 0.000 2.113 510 K HA -0.137 4.184 4.320 0.001 0.000 0.208 510 K C 1.456 177.606 176.600 -0.751 0.000 1.047 510 K CA 1.188 56.724 56.287 -1.251 0.000 0.928 510 K CB 0.251 32.259 32.500 -0.820 0.000 0.716 510 K HN 0.127 nan 8.250 nan 0.000 0.446 511 S N 0.915 116.420 115.700 -0.325 0.000 2.447 511 S HA -0.017 4.453 4.470 0.001 0.000 0.233 511 S C 0.963 175.523 174.600 -0.066 0.000 1.006 511 S CA 0.705 58.807 58.200 -0.164 0.000 0.957 511 S CB -0.066 63.079 63.200 -0.092 0.000 0.773 511 S HN 0.346 nan 8.310 nan 0.000 0.507 512 N N 0.629 119.323 118.700 -0.010 0.000 2.251 512 N HA 0.193 4.933 4.740 0.001 0.000 0.217 512 N C -0.715 174.905 175.510 0.184 0.000 1.124 512 N CA 0.058 53.151 53.050 0.071 0.000 0.843 512 N CB 0.082 38.609 38.487 0.068 0.000 1.024 512 N HN 0.206 nan 8.380 nan 0.000 0.501 513 F N 1.144 121.054 119.950 -0.068 0.000 2.450 513 F HA 0.298 4.825 4.527 0.001 0.000 0.339 513 F C 1.148 176.917 175.800 -0.051 0.000 1.146 513 F CA -0.924 57.036 58.000 -0.068 0.000 1.267 513 F CB 0.505 39.469 39.000 -0.060 0.000 1.178 513 F HN -0.187 nan 8.300 nan 0.000 0.585 514 I N 3.603 124.241 120.570 0.113 0.000 2.328 514 I HA 0.134 4.305 4.170 0.001 0.000 0.287 514 I C 0.033 176.180 176.117 0.049 0.000 1.012 514 I CA -0.976 60.356 61.300 0.054 0.000 1.195 514 I CB 0.939 38.946 38.000 0.010 0.000 1.350 514 I HN 0.489 nan 8.210 nan 0.000 0.464 515 E N 6.746 126.980 120.200 0.057 0.000 2.534 515 E HA -0.117 4.233 4.350 0.001 0.000 0.264 515 E C 0.705 177.320 176.600 0.024 0.000 0.981 515 E CA 0.485 56.913 56.400 0.047 0.000 0.948 515 E CB 0.388 30.110 29.700 0.037 0.000 0.934 515 E HN 0.822 nan 8.360 nan 0.000 0.459 516 A N 2.289 125.121 122.820 0.020 0.000 2.771 516 A HA -0.282 4.039 4.320 0.001 0.000 0.294 516 A C 0.535 178.117 177.584 -0.003 0.000 1.500 516 A CA 1.878 53.919 52.037 0.007 0.000 0.829 516 A CB -1.619 17.386 19.000 0.008 0.000 0.998 516 A HN 0.822 nan 8.150 nan 0.000 0.526 517 D N -2.335 118.058 120.400 -0.013 0.000 2.757 517 D HA 0.295 4.936 4.640 0.001 0.000 0.142 517 D C 0.176 176.444 176.300 -0.052 0.000 1.491 517 D CA 1.171 55.158 54.000 -0.023 0.000 1.531 517 D CB 0.156 40.949 40.800 -0.011 0.000 1.709 517 D HN 0.500 nan 8.370 nan 0.000 0.246 518 S N -0.302 115.351 115.700 -0.077 0.000 2.564 518 S HA 0.675 5.145 4.470 0.001 0.000 0.274 518 S C -0.566 173.860 174.600 -0.290 0.000 1.124 518 S CA -0.707 57.408 58.200 -0.141 0.000 0.869 518 S CB 2.811 65.953 63.200 -0.098 0.000 1.105 518 S HN 0.154 nan 8.310 nan 0.000 0.472 519 R N -0.083 120.141 120.500 -0.461 0.000 2.549 519 R HA 0.752 5.092 4.340 0.001 0.000 0.259 519 R C -0.764 175.208 176.300 -0.546 0.000 1.095 519 R CA -0.452 55.010 56.100 -1.064 0.000 1.148 519 R CB 1.033 30.711 30.300 -1.037 0.000 1.181 519 R HN 0.623 nan 8.270 nan 0.000 0.571 520 C N 1.165 120.189 119.300 -0.461 0.000 2.686 520 C HA 0.578 5.038 4.460 0.001 0.000 0.318 520 C C -1.684 173.293 174.990 -0.023 0.000 1.160 520 C CA -0.671 58.318 59.018 -0.047 0.000 1.396 520 C CB 0.390 28.154 27.740 0.039 0.000 1.924 520 C HN 0.720 nan 8.230 nan 0.000 0.471 521 Y N 2.996 123.361 120.300 0.110 0.000 2.446 521 Y HA 0.688 5.238 4.550 0.000 0.000 0.345 521 Y C 0.212 176.198 175.900 0.144 0.000 0.984 521 Y CA -0.477 57.709 58.100 0.145 0.000 1.058 521 Y CB 1.203 39.738 38.460 0.125 0.000 1.220 521 Y HN 0.660 nan 8.280 nan 0.000 0.455 522 R N 2.815 123.468 120.500 0.254 0.000 2.346 522 R HA 0.574 4.914 4.340 0.001 0.000 0.311 522 R C -2.270 174.091 176.300 0.102 0.000 0.983 522 R CA -0.685 55.489 56.100 0.123 0.000 0.880 522 R CB 0.361 30.695 30.300 0.057 0.000 1.100 522 R HN 0.542 nan 8.270 nan 0.000 0.453 523 F N 3.830 123.654 119.950 -0.209 0.000 2.730 523 F HA 0.390 4.917 4.527 -0.000 0.000 0.335 523 F C -1.490 174.223 175.800 -0.146 0.000 1.212 523 F CA -1.015 56.825 58.000 -0.266 0.000 1.016 523 F CB 1.449 40.075 39.000 -0.624 0.000 1.290 523 F HN 0.577 nan 8.300 nan 0.000 0.495 524 D N 6.128 126.141 120.400 -0.644 0.000 2.193 524 D HA 0.560 5.200 4.640 0.001 0.000 0.249 524 D C -0.314 175.531 176.300 -0.758 0.000 1.034 524 D CA 0.123 53.837 54.000 -0.477 0.000 0.902 524 D CB 2.256 42.936 40.800 -0.201 0.000 1.182 524 D HN 0.422 nan 8.370 nan 0.000 0.436 525 I N 0.687 121.001 120.570 -0.427 0.000 2.509 525 I HA 0.262 4.432 4.170 0.001 0.000 0.293 525 I C -0.180 175.857 176.117 -0.133 0.000 1.020 525 I CA -0.562 60.534 61.300 -0.339 0.000 1.088 525 I CB 2.155 39.978 38.000 -0.295 0.000 1.267 525 I HN 0.020 nan 8.210 nan 0.000 0.430 526 T N 6.642 121.148 114.554 -0.080 0.000 2.792 526 T HA 0.629 4.980 4.350 0.001 0.000 0.280 526 T C -0.168 174.533 174.700 0.003 0.000 0.990 526 T CA -0.454 61.624 62.100 -0.037 0.000 0.960 526 T CB 1.133 69.970 68.868 -0.051 0.000 0.939 526 T HN 0.264 nan 8.240 nan 0.000 0.439 527 L N 2.001 123.231 121.223 0.013 0.000 2.298 527 L HA 0.617 4.958 4.340 0.001 0.000 0.268 527 L C 0.755 177.644 176.870 0.032 0.000 1.010 527 L CA -1.443 53.415 54.840 0.030 0.000 0.812 527 L CB 1.165 43.246 42.059 0.036 0.000 1.331 527 L HN 0.409 nan 8.230 nan 0.000 0.450 528 R N -0.248 120.283 120.500 0.052 0.000 2.694 528 R HA 0.407 4.747 4.340 0.001 0.000 0.268 528 R C -0.040 176.428 176.300 0.279 0.000 1.061 528 R CA -0.045 56.122 56.100 0.113 0.000 1.133 528 R CB 0.498 30.867 30.300 0.116 0.000 1.020 528 R HN 0.789 nan 8.270 nan 0.000 0.475 529 G N 1.030 109.973 108.800 0.239 0.000 2.498 529 G HA2 0.452 4.413 3.960 0.001 0.000 0.312 529 G HA3 0.452 4.413 3.960 0.001 0.000 0.312 529 G C -0.855 174.205 174.900 0.267 0.000 1.230 529 G CA -0.873 44.406 45.100 0.299 0.000 0.968 529 G HN 0.405 nan 8.290 nan 0.000 0.481 530 R N 0.285 120.715 120.500 -0.117 0.000 2.457 530 R HA 0.410 4.750 4.340 0.001 0.000 0.284 530 R C 0.080 176.461 176.300 0.135 0.000 1.024 530 R CA -0.543 55.412 56.100 -0.242 0.000 1.025 530 R CB 1.544 31.519 30.300 -0.542 0.000 1.063 530 R HN 0.419 nan 8.270 nan 0.000 0.493 531 R N 0.755 121.332 120.500 0.127 0.000 2.500 531 R HA 0.418 4.758 4.340 0.001 0.000 0.277 531 R C -0.300 176.087 176.300 0.144 0.000 1.026 531 R CA -0.553 55.581 56.100 0.056 0.000 1.058 531 R CB 1.426 31.766 30.300 0.066 0.000 1.078 531 R HN 0.577 nan 8.270 nan 0.000 0.509 532 A N 1.301 124.130 122.820 0.014 0.000 2.293 532 A HA 0.443 4.763 4.320 0.001 0.000 0.302 532 A C -0.319 177.164 177.584 -0.169 0.000 1.119 532 A CA -0.340 51.558 52.037 -0.232 0.000 0.823 532 A CB 1.044 19.774 19.000 -0.450 0.000 1.097 532 A HN 0.600 nan 8.150 nan 0.000 0.491 533 T N 0.935 115.271 114.554 -0.363 0.000 2.823 533 T HA 0.502 4.853 4.350 0.001 0.000 0.279 533 T C -0.559 173.809 174.700 -0.554 0.000 0.998 533 T CA 0.288 62.247 62.100 -0.236 0.000 0.994 533 T CB 0.498 69.285 68.868 -0.135 0.000 0.960 533 T HN 0.513 nan 8.240 nan 0.000 0.448 534 Y N 0.665 120.837 120.300 -0.213 0.000 2.471 534 Y HA 0.429 4.980 4.550 0.001 0.000 0.249 534 Y C 0.131 175.505 175.900 -0.876 0.000 1.116 534 Y CA -0.434 57.346 58.100 -0.532 0.000 1.240 534 Y CB 0.396 38.464 38.460 -0.653 0.000 1.251 534 Y HN 0.563 nan 8.280 nan 0.000 0.527 535 F N -0.593 119.394 119.950 0.061 0.000 3.255 535 F HA 0.401 4.928 4.527 0.000 0.000 0.204 535 F C 0.338 176.141 175.800 0.005 0.000 1.613 535 F CA -1.382 56.639 58.000 0.035 0.000 0.925 535 F CB -0.486 38.539 39.000 0.043 0.000 1.893 535 F HN -0.471 nan 8.300 nan 0.000 0.306 536 E N 1.037 121.380 120.200 0.239 0.000 2.442 536 E HA 0.082 4.432 4.350 0.001 0.000 0.262 536 E C -0.801 175.846 176.600 0.078 0.000 1.004 536 E CA 0.248 56.717 56.400 0.115 0.000 0.928 536 E CB -0.054 29.703 29.700 0.096 0.000 0.937 536 E HN 0.330 nan 8.360 nan 0.000 0.446 537 N N 2.088 120.812 118.700 0.041 0.000 2.696 537 N HA 0.139 4.879 4.740 0.001 0.000 0.246 537 N C -1.007 174.522 175.510 0.033 0.000 1.057 537 N CA -0.238 52.828 53.050 0.025 0.000 0.867 537 N CB 0.621 39.104 38.487 -0.006 0.000 1.141 537 N HN 0.268 nan 8.380 nan 0.000 0.517 538 D N 2.322 122.749 120.400 0.044 0.000 2.339 538 D HA -0.043 4.597 4.640 0.001 0.000 0.217 538 D C 1.666 177.993 176.300 0.046 0.000 1.050 538 D CA -0.015 54.011 54.000 0.043 0.000 0.856 538 D CB 0.484 41.311 40.800 0.046 0.000 0.922 538 D HN 0.412 nan 8.370 nan 0.000 0.518 539 L N 0.584 121.837 121.223 0.051 0.000 2.129 539 L HA -0.113 4.227 4.340 0.001 0.000 0.212 539 L C 0.682 177.582 176.870 0.050 0.000 1.087 539 L CA 1.489 56.365 54.840 0.059 0.000 0.757 539 L CB -0.234 41.866 42.059 0.068 0.000 0.896 539 L HN -0.136 nan 8.230 nan 0.000 0.434 540 T N 0.000 114.578 114.554 0.040 0.000 3.816 540 T HA 0.000 4.350 4.350 0.001 0.000 0.228 540 T CA 0.000 62.120 62.100 0.033 0.000 1.349 540 T CB 0.000 68.886 68.868 0.030 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658