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 2buu_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 0.000 175.711 176.117 -0.676 0.000 1.063 303 I CA 0.000 60.959 61.300 -0.568 0.000 1.566 303 I CB 0.000 37.547 38.000 -0.755 0.000 1.214 304 I N 4.255 124.411 120.570 -0.691 0.000 2.330 304 I HA 0.291 4.462 4.170 0.002 0.000 0.289 304 I C -0.754 175.036 176.117 -0.544 0.000 1.001 304 I CA -0.290 60.724 61.300 -0.477 0.000 1.193 304 I CB 0.963 38.766 38.000 -0.328 0.000 1.345 304 I HN 0.454 nan 8.210 nan 0.000 0.461 305 W N 4.929 126.145 121.300 -0.141 0.000 2.272 305 W HA 0.510 5.171 4.660 0.002 0.000 0.318 305 W C 0.975 177.423 176.519 -0.118 0.000 1.255 305 W CA -0.184 57.077 57.345 -0.140 0.000 1.200 305 W CB 0.992 30.385 29.460 -0.111 0.000 1.170 305 W HN 0.538 nan 8.180 nan 0.000 0.549 306 G N 0.816 109.701 108.800 0.142 0.000 2.773 306 G HA2 0.647 4.609 3.960 0.002 0.000 0.186 306 G HA3 0.647 4.609 3.960 0.002 0.000 0.186 306 G C -0.668 174.276 174.900 0.074 0.000 1.411 306 G CA -0.616 44.528 45.100 0.074 0.000 1.054 306 G HN 0.680 nan 8.290 nan 0.000 0.579 307 A N -1.717 121.146 122.820 0.072 0.000 2.287 307 A HA 0.628 4.949 4.320 0.002 0.000 0.273 307 A C -0.754 176.853 177.584 0.037 0.000 1.091 307 A CA -0.482 51.606 52.037 0.086 0.000 0.817 307 A CB 0.078 19.156 19.000 0.130 0.000 1.069 307 A HN 0.459 nan 8.150 nan 0.000 0.492 308 Y N 0.120 120.491 120.300 0.119 0.000 2.457 308 Y HA 0.316 4.867 4.550 0.002 0.000 0.341 308 Y C 1.275 177.259 175.900 0.140 0.000 1.240 308 Y CA 0.983 59.158 58.100 0.125 0.000 1.437 308 Y CB 0.513 39.019 38.460 0.076 0.000 1.328 308 Y HN 0.808 nan 8.280 nan 0.000 0.588 309 A N 3.026 126.024 122.820 0.297 0.000 2.466 309 A HA 0.096 4.417 4.320 0.002 0.000 0.238 309 A C 0.141 177.837 177.584 0.186 0.000 1.074 309 A CA -0.614 51.568 52.037 0.241 0.000 0.774 309 A CB -0.034 19.115 19.000 0.249 0.000 1.015 309 A HN 0.793 nan 8.150 nan 0.000 0.498 310 Q N 1.155 121.042 119.800 0.144 0.000 2.349 310 Q HA 0.088 4.430 4.340 0.002 0.000 0.287 310 Q C 0.315 176.369 176.000 0.089 0.000 1.044 310 Q CA -0.083 55.784 55.803 0.108 0.000 0.918 310 Q CB 0.404 29.198 28.738 0.093 0.000 1.242 310 Q HN 0.690 nan 8.270 nan 0.000 0.405 311 R N 3.464 124.002 120.500 0.065 0.000 2.489 311 R HA -0.020 4.321 4.340 0.002 0.000 0.287 311 R C -0.540 175.813 176.300 0.089 0.000 1.053 311 R CA 0.210 56.347 56.100 0.061 0.000 1.036 311 R CB 0.300 30.592 30.300 -0.014 0.000 0.966 311 R HN 0.808 nan 8.270 nan 0.000 0.432 312 N N 2.601 121.377 118.700 0.127 0.000 2.415 312 N HA -0.036 4.706 4.740 0.002 0.000 0.250 312 N C 0.882 176.493 175.510 0.168 0.000 1.127 312 N CA -0.248 52.869 53.050 0.113 0.000 0.945 312 N CB 0.853 39.386 38.487 0.076 0.000 1.196 312 N HN 0.758 nan 8.380 nan 0.000 0.499 313 T N 0.617 115.246 114.554 0.124 0.000 2.929 313 T HA -0.150 4.201 4.350 0.002 0.000 0.271 313 T C 1.015 175.791 174.700 0.127 0.000 1.085 313 T CA 1.111 63.290 62.100 0.131 0.000 1.125 313 T CB -0.149 68.764 68.868 0.075 0.000 0.874 313 T HN 0.571 nan 8.240 nan 0.000 0.494 314 E N 1.026 121.279 120.200 0.087 0.000 2.427 314 E HA -0.031 4.320 4.350 0.002 0.000 0.196 314 E C 1.055 177.673 176.600 0.031 0.000 1.028 314 E CA 0.622 57.056 56.400 0.057 0.000 0.864 314 E CB 0.023 29.747 29.700 0.041 0.000 0.813 314 E HN 0.510 nan 8.360 nan 0.000 0.514 315 D N -0.344 120.065 120.400 0.015 0.000 2.328 315 D HA 0.056 4.697 4.640 0.002 0.000 0.221 315 D C 0.127 176.250 176.300 -0.294 0.000 1.072 315 D CA 0.448 54.375 54.000 -0.122 0.000 0.850 315 D CB 0.272 40.964 40.800 -0.180 0.000 0.922 315 D HN 0.190 nan 8.370 nan 0.000 0.516 316 H N -0.499 118.583 119.070 0.019 0.000 2.894 316 H HA 0.322 4.880 4.556 0.003 0.000 0.368 316 H C -2.245 173.095 175.328 0.020 0.000 1.181 316 H CA -1.630 54.428 56.048 0.016 0.000 1.146 316 H CB 2.029 31.796 29.762 0.008 0.000 1.839 316 H HN -0.157 nan 8.280 nan 0.000 0.557 317 P HA 0.106 nan 4.420 nan 0.000 0.272 317 P C -2.459 174.904 177.300 0.104 0.000 1.230 317 P CA -1.143 62.017 63.100 0.100 0.000 0.788 317 P CB 0.085 31.834 31.700 0.080 0.000 0.949 318 P HA 0.181 nan 4.420 nan 0.000 0.278 318 P C 0.315 177.672 177.300 0.096 0.000 1.258 318 P CA -0.381 62.775 63.100 0.093 0.000 0.811 318 P CB 0.755 32.515 31.700 0.101 0.000 1.063 319 A N 1.077 123.958 122.820 0.102 0.000 1.929 319 A HA -0.124 4.198 4.320 0.002 0.000 0.216 319 A C 0.870 178.536 177.584 0.136 0.000 1.176 319 A CA 1.064 53.163 52.037 0.103 0.000 0.628 319 A CB -1.172 17.881 19.000 0.088 0.000 0.816 319 A HN 0.630 nan 8.150 nan 0.000 0.444 320 Y N 0.390 120.710 120.300 0.034 0.000 2.383 320 Y HA 0.487 5.038 4.550 0.002 0.000 0.344 320 Y C -0.099 175.829 175.900 0.047 0.000 0.986 320 Y CA -0.985 57.132 58.100 0.027 0.000 1.175 320 Y CB 0.456 38.925 38.460 0.016 0.000 1.152 320 Y HN 0.232 nan 8.280 nan 0.000 0.511 321 A N 9.384 131.952 122.820 -0.419 0.000 2.745 321 A HA 0.368 4.689 4.320 0.002 0.000 0.301 321 A C -2.159 175.217 177.584 -0.347 0.000 1.188 321 A CA -1.269 50.605 52.037 -0.271 0.000 0.746 321 A CB 0.581 19.573 19.000 -0.012 0.000 1.207 321 A HN 0.614 nan 8.150 nan 0.000 0.432 322 P HA -0.188 nan 4.420 nan 0.000 0.218 322 P C 1.503 178.730 177.300 -0.121 0.000 1.146 322 P CA 2.045 64.942 63.100 -0.338 0.000 0.813 322 P CB 0.117 31.656 31.700 -0.268 0.000 0.778 323 G N -1.731 107.037 108.800 -0.054 0.000 2.509 323 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 323 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 323 G C 0.238 175.199 174.900 0.102 0.000 1.124 323 G CA 0.133 45.239 45.100 0.011 0.000 0.776 323 G HN 0.309 nan 8.290 nan 0.000 0.547 324 Y N 1.565 121.842 120.300 -0.039 0.000 2.721 324 Y HA 0.460 5.011 4.550 0.002 0.000 0.328 324 Y C 1.312 177.216 175.900 0.006 0.000 1.003 324 Y CA -2.015 56.109 58.100 0.041 0.000 1.275 324 Y CB 0.283 38.782 38.460 0.065 0.000 1.097 324 Y HN -0.010 nan 8.280 nan 0.000 0.514 325 K N 1.000 121.383 120.400 -0.029 0.000 2.113 325 K HA -0.181 4.140 4.320 0.002 0.000 0.208 325 K C 1.706 178.161 176.600 -0.241 0.000 1.047 325 K CA 2.177 58.386 56.287 -0.130 0.000 0.928 325 K CB -0.069 32.394 32.500 -0.062 0.000 0.716 325 K HN 0.737 nan 8.250 nan 0.000 0.446 326 T N -1.145 113.168 114.554 -0.402 0.000 3.072 326 T HA -0.080 4.271 4.350 0.002 0.000 0.266 326 T C 1.891 176.353 174.700 -0.397 0.000 1.127 326 T CA 1.167 63.052 62.100 -0.358 0.000 1.107 326 T CB -0.208 68.482 68.868 -0.297 0.000 0.910 326 T HN 0.215 nan 8.240 nan 0.000 0.513 327 S N 0.701 116.074 115.700 -0.546 0.000 2.489 327 S HA 0.029 4.500 4.470 0.002 0.000 0.228 327 S C 1.886 176.417 174.600 -0.114 0.000 0.995 327 S CA 0.298 58.323 58.200 -0.291 0.000 0.934 327 S CB -0.735 62.331 63.200 -0.223 0.000 0.771 327 S HN 0.350 nan 8.310 nan 0.000 0.522 328 V N 1.691 121.536 119.914 -0.114 0.000 2.407 328 V HA -0.042 4.079 4.120 0.002 0.000 0.248 328 V C 2.228 178.380 176.094 0.098 0.000 1.055 328 V CA 1.721 64.055 62.300 0.056 0.000 1.049 328 V CB -0.581 31.262 31.823 0.034 0.000 0.662 328 V HN 0.548 nan 8.190 nan 0.000 0.455 329 L N -1.105 120.127 121.223 0.015 0.000 2.585 329 L HA 0.206 4.547 4.340 0.002 0.000 0.226 329 L C 1.705 178.578 176.870 0.004 0.000 1.113 329 L CA 0.321 55.170 54.840 0.014 0.000 0.876 329 L CB -0.002 42.054 42.059 -0.006 0.000 1.072 329 L HN 0.156 nan 8.230 nan 0.000 0.468 330 R N -0.193 120.302 120.500 -0.008 0.000 2.633 330 R HA 0.168 4.509 4.340 0.002 0.000 0.348 330 R C -0.081 176.227 176.300 0.013 0.000 1.100 330 R CA -0.119 55.975 56.100 -0.011 0.000 1.068 330 R CB 0.716 30.991 30.300 -0.041 0.000 1.351 330 R HN 0.141 nan 8.270 nan 0.000 0.575 331 S N 0.173 115.901 115.700 0.048 0.000 2.500 331 S HA 0.608 5.079 4.470 0.002 0.000 0.301 331 S C -2.538 172.094 174.600 0.054 0.000 1.092 331 S CA -1.681 56.563 58.200 0.073 0.000 1.030 331 S CB 2.084 65.380 63.200 0.160 0.000 1.031 331 S HN -0.126 nan 8.310 nan 0.000 0.483 332 P HA 0.295 nan 4.420 nan 0.000 0.271 332 P C 0.272 177.572 177.300 0.001 0.000 1.218 332 P CA -0.637 62.472 63.100 0.015 0.000 0.780 332 P CB 0.657 32.364 31.700 0.012 0.000 0.901 333 K N 0.756 121.145 120.400 -0.019 0.000 2.211 333 K HA 0.069 4.390 4.320 0.002 0.000 0.201 333 K C 0.576 177.156 176.600 -0.034 0.000 1.052 333 K CA 0.791 57.050 56.287 -0.048 0.000 0.973 333 K CB -0.194 32.271 32.500 -0.058 0.000 0.766 333 K HN 0.186 nan 8.250 nan 0.000 0.466 334 N N 1.359 120.048 118.700 -0.017 0.000 2.503 334 N HA 0.189 4.930 4.740 0.002 0.000 0.267 334 N C -0.494 175.014 175.510 -0.003 0.000 1.214 334 N CA 0.264 53.307 53.050 -0.011 0.000 0.959 334 N CB 1.224 39.708 38.487 -0.005 0.000 1.142 334 N HN 0.392 nan 8.380 nan 0.000 0.455 335 A N 1.878 124.698 122.820 -0.000 0.000 2.425 335 A HA 0.226 4.547 4.320 0.002 0.000 0.242 335 A C 0.609 178.199 177.584 0.009 0.000 1.077 335 A CA -0.298 51.743 52.037 0.007 0.000 0.781 335 A CB 0.058 19.063 19.000 0.009 0.000 1.020 335 A HN 0.640 nan 8.150 nan 0.000 0.494 336 L N 1.117 122.347 121.223 0.011 0.000 2.461 336 L HA 0.135 4.476 4.340 0.002 0.000 0.272 336 L C -0.025 176.852 176.870 0.013 0.000 1.197 336 L CA 0.218 55.064 54.840 0.010 0.000 0.836 336 L CB 0.199 42.262 42.059 0.006 0.000 1.105 336 L HN 0.522 nan 8.230 nan 0.000 0.477 337 I N 1.874 122.453 120.570 0.014 0.000 2.304 337 I HA 0.099 4.270 4.170 0.002 0.000 0.291 337 I C 0.262 176.392 176.117 0.022 0.000 1.018 337 I CA 0.066 61.377 61.300 0.018 0.000 1.260 337 I CB 1.263 39.273 38.000 0.018 0.000 1.390 337 I HN 0.577 nan 8.210 nan 0.000 0.475 338 S N 7.442 123.157 115.700 0.025 0.000 2.548 338 S HA 0.514 4.985 4.470 0.002 0.000 0.277 338 S C -0.098 174.523 174.600 0.035 0.000 1.315 338 S CA -0.473 57.745 58.200 0.030 0.000 1.050 338 S CB 0.549 63.769 63.200 0.033 0.000 0.918 338 S HN 0.489 nan 8.310 nan 0.000 0.497 339 I N -0.230 120.365 120.570 0.041 0.000 2.846 339 I HA 0.907 5.078 4.170 0.002 0.000 0.307 339 I C -0.137 176.014 176.117 0.056 0.000 1.053 339 I CA -1.557 59.770 61.300 0.046 0.000 1.050 339 I CB 1.682 39.710 38.000 0.047 0.000 1.239 339 I HN 0.533 nan 8.210 nan 0.000 0.439 340 A N 2.865 125.718 122.820 0.056 0.000 2.354 340 A HA 0.371 4.692 4.320 0.002 0.000 0.269 340 A C -0.003 177.626 177.584 0.075 0.000 1.109 340 A CA -0.389 51.687 52.037 0.065 0.000 0.800 340 A CB 0.091 19.125 19.000 0.057 0.000 1.045 340 A HN 0.832 nan 8.150 nan 0.000 0.489 341 E N 0.540 120.795 120.200 0.093 0.000 2.383 341 E HA 0.383 4.734 4.350 0.002 0.000 0.264 341 E C 0.500 177.157 176.600 0.094 0.000 1.050 341 E CA 0.282 56.746 56.400 0.107 0.000 0.896 341 E CB 0.842 30.632 29.700 0.150 0.000 0.982 341 E HN 0.806 nan 8.360 nan 0.000 0.424 342 T N -1.468 113.141 114.554 0.093 0.000 2.773 342 T HA 0.299 4.650 4.350 0.002 0.000 0.278 342 T C 1.174 175.925 174.700 0.085 0.000 1.011 342 T CA -0.854 61.292 62.100 0.076 0.000 1.014 342 T CB 0.334 69.236 68.868 0.057 0.000 1.293 342 T HN 0.377 nan 8.240 nan 0.000 0.554 343 L N 0.581 121.843 121.223 0.066 0.000 2.129 343 L HA -0.136 4.205 4.340 0.002 0.000 0.212 343 L C 2.998 179.903 176.870 0.059 0.000 1.087 343 L CA 1.458 56.337 54.840 0.064 0.000 0.757 343 L CB -0.764 41.320 42.059 0.042 0.000 0.896 343 L HN 0.748 nan 8.230 nan 0.000 0.434 344 S N -0.306 115.420 115.700 0.043 0.000 2.383 344 S HA -0.202 4.270 4.470 0.002 0.000 0.229 344 S C 1.752 176.393 174.600 0.068 0.000 1.030 344 S CA 1.515 59.726 58.200 0.018 0.000 1.002 344 S CB -0.115 63.091 63.200 0.009 0.000 0.829 344 S HN 0.440 nan 8.310 nan 0.000 0.467 345 E N 0.419 120.696 120.200 0.128 0.000 2.318 345 E HA 0.018 4.369 4.350 0.002 0.000 0.193 345 E C 1.806 178.532 176.600 0.210 0.000 0.998 345 E CA 0.448 56.963 56.400 0.193 0.000 0.859 345 E CB -0.025 29.774 29.700 0.165 0.000 0.812 345 E HN 0.529 nan 8.360 nan 0.000 0.492 346 V N -1.610 118.431 119.914 0.211 0.000 3.647 346 V HA 0.229 4.350 4.120 0.002 0.000 0.279 346 V C 0.712 176.937 176.094 0.219 0.000 1.314 346 V CA 0.396 62.876 62.300 0.300 0.000 1.125 346 V CB -0.761 31.223 31.823 0.268 0.000 0.907 346 V HN 0.117 nan 8.190 nan 0.000 0.434 347 T N -1.669 112.970 114.554 0.142 0.000 2.948 347 T HA 0.913 5.264 4.350 0.002 0.000 0.285 347 T C -0.264 174.480 174.700 0.073 0.000 1.019 347 T CA -0.071 62.080 62.100 0.085 0.000 1.013 347 T CB 2.082 70.975 68.868 0.040 0.000 1.117 347 T HN 1.380 nan 8.240 nan 0.000 0.533 348 A N 1.093 123.915 122.820 0.003 0.000 2.586 348 A HA 0.784 5.105 4.320 0.002 0.000 0.291 348 A C -2.931 174.559 177.584 -0.157 0.000 1.062 348 A CA -1.403 50.634 52.037 0.001 0.000 0.666 348 A CB 0.185 19.242 19.000 0.095 0.000 1.281 348 A HN 0.808 nan 8.150 nan 0.000 0.421 349 P HA 0.374 nan 4.420 nan 0.000 0.273 349 P C -1.132 175.876 177.300 -0.487 0.000 1.250 349 P CA 0.087 62.998 63.100 -0.315 0.000 0.793 349 P CB 0.386 31.840 31.700 -0.410 0.000 1.011 350 H N -0.146 118.696 119.070 -0.380 0.000 2.589 350 H HA 0.384 4.941 4.556 0.002 0.000 0.351 350 H C -0.655 174.441 175.328 -0.385 0.000 1.074 350 H CA -0.185 55.727 56.048 -0.228 0.000 1.203 350 H CB 0.881 30.592 29.762 -0.084 0.000 1.558 350 H HN 0.275 nan 8.280 nan 0.000 0.522 351 F N 1.154 121.235 119.950 0.219 0.000 2.492 351 F HA 0.262 4.790 4.527 0.002 0.000 0.327 351 F C 0.703 176.649 175.800 0.243 0.000 1.079 351 F CA -0.780 57.355 58.000 0.227 0.000 0.967 351 F CB 1.792 40.956 39.000 0.273 0.000 1.169 351 F HN 0.338 nan 8.300 nan 0.000 0.472 352 S N 0.917 116.861 115.700 0.407 0.000 2.475 352 S HA 0.631 5.102 4.470 0.002 0.000 0.298 352 S C 0.630 175.454 174.600 0.374 0.000 1.119 352 S CA -0.386 57.987 58.200 0.289 0.000 1.085 352 S CB 1.639 64.950 63.200 0.185 0.000 1.028 352 S HN 0.850 nan 8.310 nan 0.000 0.489 353 A N 2.045 124.967 122.820 0.170 0.000 2.024 353 A HA -0.113 4.208 4.320 0.002 0.000 0.220 353 A C 1.676 179.405 177.584 0.242 0.000 1.164 353 A CA 1.631 53.687 52.037 0.031 0.000 0.643 353 A CB -0.876 18.069 19.000 -0.093 0.000 0.806 353 A HN 0.870 nan 8.150 nan 0.000 0.451 354 D N 0.050 120.571 120.400 0.201 0.000 2.190 354 D HA -0.157 4.485 4.640 0.002 0.000 0.200 354 D C 1.752 178.171 176.300 0.197 0.000 0.992 354 D CA 1.452 55.553 54.000 0.167 0.000 0.854 354 D CB -0.194 40.678 40.800 0.120 0.000 0.936 354 D HN 0.576 nan 8.370 nan 0.000 0.462 355 K N -0.544 120.013 120.400 0.262 0.000 2.366 355 K HA 0.001 4.322 4.320 0.002 0.000 0.198 355 K C 0.334 177.009 176.600 0.124 0.000 1.044 355 K CA 0.010 56.389 56.287 0.154 0.000 0.973 355 K CB 0.098 32.647 32.500 0.083 0.000 0.767 355 K HN 0.062 nan 8.250 nan 0.000 0.475 356 F N 1.463 121.442 119.950 0.048 0.000 2.443 356 F HA 0.207 4.735 4.527 0.002 0.000 0.353 356 F C 1.448 177.268 175.800 0.033 0.000 1.101 356 F CA -0.750 57.272 58.000 0.036 0.000 1.226 356 F CB 0.453 39.477 39.000 0.040 0.000 1.140 356 F HN -0.063 nan 8.300 nan 0.000 0.557 357 G N 2.922 111.828 108.800 0.177 0.000 2.572 357 G HA2 0.322 4.283 3.960 0.002 0.000 0.261 357 G HA3 0.322 4.283 3.960 0.002 0.000 0.261 357 G C -1.657 173.322 174.900 0.130 0.000 1.197 357 G CA -1.100 44.070 45.100 0.117 0.000 0.870 357 G HN 0.473 nan 8.290 nan 0.000 0.548 358 P HA -0.034 nan 4.420 nan 0.000 0.220 358 P C 0.862 178.215 177.300 0.088 0.000 1.148 358 P CA 1.133 64.285 63.100 0.086 0.000 0.803 358 P CB 0.386 32.125 31.700 0.065 0.000 0.782 359 K N -0.669 119.781 120.400 0.085 0.000 2.399 359 K HA 0.070 4.391 4.320 0.002 0.000 0.204 359 K C 0.754 177.411 176.600 0.095 0.000 1.023 359 K CA -0.107 56.231 56.287 0.086 0.000 1.127 359 K CB 0.147 32.688 32.500 0.069 0.000 0.856 359 K HN -0.058 nan 8.250 nan 0.000 0.514 360 D N 1.896 122.364 120.400 0.113 0.000 2.221 360 D HA -0.163 4.479 4.640 0.002 0.000 0.204 360 D C 1.173 177.543 176.300 0.116 0.000 0.982 360 D CA 1.165 55.235 54.000 0.118 0.000 0.857 360 D CB -0.025 40.892 40.800 0.194 0.000 0.934 360 D HN 0.322 nan 8.370 nan 0.000 0.475 361 N N 0.039 118.822 118.700 0.137 0.000 2.251 361 N HA -0.056 4.686 4.740 0.002 0.000 0.217 361 N C -0.720 174.915 175.510 0.208 0.000 1.124 361 N CA -0.010 53.138 53.050 0.163 0.000 0.843 361 N CB 0.406 39.006 38.487 0.188 0.000 1.024 361 N HN -0.116 nan 8.380 nan 0.000 0.501 362 D N 0.729 121.225 120.400 0.160 0.000 2.438 362 D HA 0.222 4.863 4.640 0.002 0.000 0.257 362 D C 0.430 176.820 176.300 0.149 0.000 1.148 362 D CA -0.552 53.547 54.000 0.166 0.000 0.902 362 D CB 0.788 41.664 40.800 0.127 0.000 1.062 362 D HN -0.090 nan 8.370 nan 0.000 0.518 363 L N 3.230 124.571 121.223 0.196 0.000 2.465 363 L HA 0.134 4.476 4.340 0.002 0.000 0.224 363 L C 2.114 179.122 176.870 0.230 0.000 1.145 363 L CA 0.664 55.586 54.840 0.137 0.000 0.834 363 L CB -0.212 41.963 42.059 0.193 0.000 0.944 363 L HN 0.539 nan 8.230 nan 0.000 0.451 364 I N -1.354 119.364 120.570 0.245 0.000 2.406 364 I HA -0.210 3.961 4.170 0.002 0.000 0.249 364 I C 1.797 178.022 176.117 0.180 0.000 1.122 364 I CA 1.252 62.697 61.300 0.242 0.000 1.431 364 I CB 0.005 38.105 38.000 0.166 0.000 1.087 364 I HN 0.201 nan 8.210 nan 0.000 0.424 365 L N 0.592 121.894 121.223 0.133 0.000 2.609 365 L HA 0.052 4.393 4.340 0.002 0.000 0.230 365 L C 1.837 178.758 176.870 0.085 0.000 1.087 365 L CA 0.115 55.015 54.840 0.100 0.000 0.874 365 L CB -0.419 41.687 42.059 0.078 0.000 1.114 365 L HN 0.316 nan 8.230 nan 0.000 0.488 366 N N -0.328 118.424 118.700 0.087 0.000 2.520 366 N HA -0.258 4.483 4.740 0.002 0.000 0.185 366 N C 1.103 176.681 175.510 0.113 0.000 1.068 366 N CA 1.205 54.301 53.050 0.077 0.000 0.911 366 N CB -0.208 38.317 38.487 0.064 0.000 0.961 366 N HN 0.387 nan 8.380 nan 0.000 0.446 367 Y N -0.155 120.118 120.300 -0.045 0.000 2.626 367 Y HA 0.550 5.102 4.550 0.002 0.000 0.248 367 Y C 0.208 176.105 175.900 -0.005 0.000 1.147 367 Y CA -0.804 57.265 58.100 -0.051 0.000 1.219 367 Y CB 0.265 38.654 38.460 -0.119 0.000 1.279 367 Y HN 0.172 nan 8.280 nan 0.000 0.541 368 A N 1.342 124.197 122.820 0.058 0.000 2.454 368 A HA 0.340 4.661 4.320 0.002 0.000 0.260 368 A C 0.556 178.114 177.584 -0.044 0.000 1.106 368 A CA -0.112 51.950 52.037 0.041 0.000 0.780 368 A CB 0.449 19.490 19.000 0.069 0.000 1.044 368 A HN 0.325 nan 8.150 nan 0.000 0.498 369 K N 1.238 121.608 120.400 -0.049 0.000 2.324 369 K HA 0.106 4.427 4.320 0.002 0.000 0.222 369 K C 0.151 176.735 176.600 -0.026 0.000 1.107 369 K CA 0.765 57.011 56.287 -0.068 0.000 0.873 369 K CB -0.129 32.313 32.500 -0.097 0.000 1.270 369 K HN 0.685 nan 8.250 nan 0.000 0.456 370 D N 0.349 120.745 120.400 -0.007 0.000 2.369 370 D HA 0.205 4.846 4.640 0.002 0.000 0.211 370 D C 0.820 177.128 176.300 0.013 0.000 1.077 370 D CA 0.367 54.368 54.000 0.002 0.000 0.842 370 D CB 1.289 42.092 40.800 0.006 0.000 0.947 370 D HN 0.306 nan 8.370 nan 0.000 0.509 371 G N -0.129 108.685 108.800 0.024 0.000 2.377 371 G HA2 0.390 4.351 3.960 0.002 0.000 0.302 371 G HA3 0.390 4.351 3.960 0.002 0.000 0.302 371 G C -1.592 173.336 174.900 0.048 0.000 1.296 371 G CA -0.904 44.214 45.100 0.030 0.000 0.834 371 G HN 0.012 nan 8.290 nan 0.000 0.491 372 L N 2.013 123.265 121.223 0.048 0.000 2.399 372 L HA 0.431 4.772 4.340 0.002 0.000 0.266 372 L C -1.553 175.364 176.870 0.077 0.000 1.114 372 L CA -1.634 53.246 54.840 0.066 0.000 0.804 372 L CB 1.404 43.492 42.059 0.048 0.000 1.146 372 L HN 0.336 nan 8.230 nan 0.000 0.451 373 P HA 0.122 nan 4.420 nan 0.000 0.272 373 P C -0.833 176.476 177.300 0.016 0.000 1.223 373 P CA -0.358 62.808 63.100 0.110 0.000 0.784 373 P CB 0.803 32.639 31.700 0.227 0.000 0.923 374 I N 0.897 121.453 120.570 -0.024 0.000 2.395 374 I HA 0.568 4.739 4.170 0.002 0.000 0.289 374 I C 1.286 177.334 176.117 -0.115 0.000 1.023 374 I CA 0.558 61.827 61.300 -0.053 0.000 1.350 374 I CB -0.160 37.815 38.000 -0.043 0.000 1.409 374 I HN 0.747 nan 8.210 nan 0.000 0.507 375 G N 6.020 114.757 108.800 -0.104 0.000 2.369 375 G HA2 0.015 3.976 3.960 0.002 0.000 0.295 375 G HA3 0.015 3.976 3.960 0.002 0.000 0.295 375 G C -1.304 173.521 174.900 -0.125 0.000 1.298 375 G CA -0.963 44.052 45.100 -0.143 0.000 0.940 375 G HN 0.488 nan 8.290 nan 0.000 0.536 376 E N 0.741 120.852 120.200 -0.148 0.000 2.180 376 E HA 0.342 4.693 4.350 0.002 0.000 0.283 376 E C 0.288 176.817 176.600 -0.117 0.000 1.061 376 E CA -0.302 56.019 56.400 -0.130 0.000 0.861 376 E CB 0.924 30.534 29.700 -0.150 0.000 1.056 376 E HN 0.377 nan 8.360 nan 0.000 0.407 377 R N 1.981 122.427 120.500 -0.090 0.000 2.421 377 R HA 0.149 4.490 4.340 0.002 0.000 0.305 377 R C -0.146 176.108 176.300 -0.076 0.000 1.039 377 R CA -0.135 55.928 56.100 -0.062 0.000 1.003 377 R CB 0.212 30.481 30.300 -0.050 0.000 0.959 377 R HN 0.334 nan 8.270 nan 0.000 0.427 378 V N 0.895 120.786 119.914 -0.038 0.000 2.971 378 V HA 0.593 4.714 4.120 0.002 0.000 0.309 378 V C -0.396 175.689 176.094 -0.016 0.000 1.130 378 V CA -1.127 61.163 62.300 -0.016 0.000 0.964 378 V CB 2.031 33.898 31.823 0.074 0.000 1.029 378 V HN 0.547 nan 8.190 nan 0.000 0.427 379 I N 2.957 123.501 120.570 -0.044 0.000 2.460 379 I HA 0.721 4.892 4.170 0.002 0.000 0.298 379 I C -0.597 175.433 176.117 -0.146 0.000 0.989 379 I CA -0.897 60.326 61.300 -0.127 0.000 1.173 379 I CB 2.119 40.028 38.000 -0.153 0.000 1.338 379 I HN 0.521 nan 8.210 nan 0.000 0.456 380 V N 5.476 125.174 119.914 -0.360 0.000 2.656 380 V HA 0.541 4.663 4.120 0.002 0.000 0.307 380 V C -0.746 175.175 176.094 -0.289 0.000 1.051 380 V CA -0.526 61.597 62.300 -0.295 0.000 0.893 380 V CB 1.718 33.224 31.823 -0.529 0.000 0.999 380 V HN 0.954 nan 8.190 nan 0.000 0.426 381 H N 1.709 120.521 119.070 -0.430 0.000 2.990 381 H HA 0.960 5.517 4.556 0.002 0.000 0.336 381 H C -0.265 174.534 175.328 -0.881 0.000 1.306 381 H CA -0.450 55.077 56.048 -0.869 0.000 1.118 381 H CB 2.413 31.823 29.762 -0.588 0.000 1.856 381 H HN 1.010 nan 8.280 nan 0.000 0.538 382 G N -0.318 107.637 108.800 -1.409 0.000 2.336 382 G HA2 0.292 4.253 3.960 0.002 0.000 0.286 382 G HA3 0.292 4.253 3.960 0.002 0.000 0.286 382 G C -2.427 171.984 174.900 -0.815 0.000 1.269 382 G CA -1.033 43.574 45.100 -0.822 0.000 0.873 382 G HN 0.512 nan 8.290 nan 0.000 0.494 383 Y N -1.095 119.140 120.300 -0.108 0.000 2.462 383 Y HA 0.623 5.174 4.550 0.002 0.000 0.346 383 Y C 0.110 176.032 175.900 0.037 0.000 0.976 383 Y CA -0.842 57.278 58.100 0.032 0.000 1.044 383 Y CB 2.721 41.188 38.460 0.011 0.000 1.230 383 Y HN 0.352 nan 8.280 nan 0.000 0.455 384 V N 4.393 124.437 119.914 0.217 0.000 2.398 384 V HA 0.622 4.743 4.120 0.002 0.000 0.286 384 V C -0.234 175.923 176.094 0.105 0.000 1.026 384 V CA -0.883 61.473 62.300 0.093 0.000 0.868 384 V CB 1.261 33.118 31.823 0.057 0.000 0.982 384 V HN 0.752 nan 8.190 nan 0.000 0.443 385 R N 2.065 122.597 120.500 0.054 0.000 2.855 385 R HA 0.576 4.917 4.340 0.002 0.000 0.266 385 R C -1.348 174.967 176.300 0.024 0.000 1.034 385 R CA -0.968 55.160 56.100 0.048 0.000 0.944 385 R CB 2.055 32.369 30.300 0.023 0.000 1.219 385 R HN 0.854 nan 8.270 nan 0.000 0.474 386 D N -0.741 119.677 120.400 0.030 0.000 2.478 386 D HA -0.038 4.604 4.640 0.002 0.000 0.263 386 D C 0.755 177.014 176.300 -0.070 0.000 1.153 386 D CA -0.632 53.372 54.000 0.006 0.000 1.038 386 D CB 0.502 41.334 40.800 0.053 0.000 1.120 386 D HN 0.577 nan 8.370 nan 0.000 0.564 387 Q N -0.873 118.803 119.800 -0.207 0.000 2.364 387 Q HA -0.119 4.222 4.340 0.002 0.000 0.209 387 Q C 0.340 176.065 176.000 -0.457 0.000 0.977 387 Q CA 1.106 56.689 55.803 -0.367 0.000 0.885 387 Q CB -0.429 28.009 28.738 -0.501 0.000 0.941 387 Q HN 0.434 nan 8.270 nan 0.000 0.464 388 F N 0.257 120.240 119.950 0.055 0.000 2.693 388 F HA 0.408 4.936 4.527 0.002 0.000 0.303 388 F C 1.488 177.315 175.800 0.045 0.000 1.097 388 F CA 0.056 58.091 58.000 0.058 0.000 1.330 388 F CB 0.636 39.684 39.000 0.081 0.000 1.067 388 F HN 0.246 nan 8.300 nan 0.000 0.565 389 G N 0.775 109.642 108.800 0.112 0.000 2.159 389 G HA2 -0.316 3.645 3.960 0.002 0.000 0.256 389 G HA3 -0.316 3.645 3.960 0.002 0.000 0.256 389 G C 0.503 175.452 174.900 0.082 0.000 0.977 389 G CA -0.348 44.796 45.100 0.073 0.000 0.652 389 G HN 0.374 nan 8.290 nan 0.000 0.531 390 R N 1.017 121.587 120.500 0.117 0.000 2.490 390 R HA 0.460 4.801 4.340 0.002 0.000 0.278 390 R C -2.289 174.058 176.300 0.077 0.000 1.069 390 R CA -1.626 54.535 56.100 0.102 0.000 1.080 390 R CB 0.591 30.965 30.300 0.122 0.000 1.030 390 R HN 0.129 nan 8.270 nan 0.000 0.491 391 P HA 0.012 nan 4.420 nan 0.000 0.271 391 P C -0.564 176.789 177.300 0.088 0.000 1.218 391 P CA -0.163 62.995 63.100 0.096 0.000 0.780 391 P CB 0.643 32.410 31.700 0.113 0.000 0.901 392 V N 4.195 124.167 119.914 0.097 0.000 2.333 392 V HA 0.195 4.316 4.120 0.002 0.000 0.274 392 V C 0.618 176.769 176.094 0.095 0.000 1.028 392 V CA -0.325 62.024 62.300 0.081 0.000 0.851 392 V CB 0.383 32.249 31.823 0.071 0.000 1.000 392 V HN 0.424 nan 8.190 nan 0.000 0.456 393 K N 4.237 124.692 120.400 0.090 0.000 2.156 393 K HA 0.422 4.743 4.320 0.002 0.000 0.271 393 K C 0.363 177.024 176.600 0.102 0.000 0.995 393 K CA -0.588 55.758 56.287 0.099 0.000 0.890 393 K CB 0.545 33.102 32.500 0.094 0.000 1.073 393 K HN 0.633 nan 8.250 nan 0.000 0.454 394 N N -0.097 118.661 118.700 0.098 0.000 2.735 394 N HA -0.203 4.538 4.740 0.002 0.000 0.248 394 N C -0.912 174.671 175.510 0.122 0.000 1.083 394 N CA 1.002 54.113 53.050 0.103 0.000 0.703 394 N CB -1.198 37.368 38.487 0.131 0.000 1.005 394 N HN 0.726 nan 8.380 nan 0.000 0.550 395 A N 0.041 122.919 122.820 0.096 0.000 2.302 395 A HA 0.603 4.924 4.320 0.002 0.000 0.285 395 A C 0.425 178.059 177.584 0.083 0.000 1.105 395 A CA -0.571 51.525 52.037 0.100 0.000 0.816 395 A CB 0.830 19.871 19.000 0.069 0.000 1.067 395 A HN 0.287 nan 8.150 nan 0.000 0.489 396 L N 2.990 124.271 121.223 0.095 0.000 2.281 396 L HA 0.530 4.872 4.340 0.002 0.000 0.285 396 L C -0.659 176.213 176.870 0.003 0.000 1.074 396 L CA 0.240 55.097 54.840 0.029 0.000 0.817 396 L CB 0.924 42.892 42.059 -0.151 0.000 1.168 396 L HN 0.345 nan 8.230 nan 0.000 0.434 397 V N 5.451 125.364 119.914 -0.003 0.000 2.384 397 V HA 0.489 4.610 4.120 0.002 0.000 0.287 397 V C -0.224 175.866 176.094 -0.007 0.000 1.020 397 V CA -0.645 61.639 62.300 -0.027 0.000 0.850 397 V CB 1.417 33.149 31.823 -0.152 0.000 0.987 397 V HN 0.777 nan 8.190 nan 0.000 0.436 398 E N 3.050 123.275 120.200 0.043 0.000 2.199 398 E HA 0.728 5.079 4.350 0.002 0.000 0.269 398 E C -1.014 175.678 176.600 0.154 0.000 0.899 398 E CA -0.671 55.767 56.400 0.063 0.000 0.772 398 E CB 2.757 32.491 29.700 0.057 0.000 1.155 398 E HN 0.605 nan 8.360 nan 0.000 0.408 399 V N -0.403 119.562 119.914 0.084 0.000 3.001 399 V HA 0.874 4.995 4.120 0.002 0.000 0.314 399 V C -1.497 174.759 176.094 0.269 0.000 1.099 399 V CA -0.884 61.461 62.300 0.075 0.000 0.989 399 V CB 1.075 32.722 31.823 -0.294 0.000 1.040 399 V HN 0.882 nan 8.190 nan 0.000 0.434 400 W N 2.533 123.820 121.300 -0.022 0.000 3.213 400 W HA 0.860 5.521 4.660 0.003 0.000 0.318 400 W C -1.183 175.407 176.519 0.118 0.000 1.248 400 W CA -0.370 56.978 57.345 0.004 0.000 1.187 400 W CB 1.104 30.540 29.460 -0.039 0.000 1.403 400 W HN 1.091 nan 8.180 nan 0.000 0.556 401 Q N 1.614 121.563 119.800 0.248 0.000 2.804 401 Q HA 0.758 5.099 4.340 0.002 0.000 0.302 401 Q C -1.408 174.533 176.000 -0.098 0.000 0.885 401 Q CA -1.179 54.662 55.803 0.064 0.000 0.759 401 Q CB 1.411 30.123 28.738 -0.042 0.000 1.465 401 Q HN 0.994 nan 8.270 nan 0.000 0.432 402 A N 0.704 123.124 122.820 -0.667 0.000 2.257 402 A HA 0.464 4.785 4.320 0.002 0.000 0.289 402 A C -0.083 177.343 177.584 -0.263 0.000 1.095 402 A CA -0.094 51.435 52.037 -0.847 0.000 0.836 402 A CB 0.018 18.346 19.000 -1.119 0.000 1.111 402 A HN 0.863 nan 8.150 nan 0.000 0.497 403 N N -0.719 117.868 118.700 -0.188 0.000 2.443 403 N HA 0.403 5.145 4.740 0.002 0.000 0.294 403 N C 0.931 176.247 175.510 -0.324 0.000 1.289 403 N CA -0.079 52.765 53.050 -0.343 0.000 0.966 403 N CB 0.739 39.132 38.487 -0.157 0.000 1.122 403 N HN 0.490 nan 8.380 nan 0.000 0.569 404 A N -0.385 122.229 122.820 -0.342 0.000 2.121 404 A HA -0.036 4.285 4.320 0.002 0.000 0.218 404 A C 1.774 179.298 177.584 -0.101 0.000 1.154 404 A CA 0.864 52.764 52.037 -0.228 0.000 0.679 404 A CB -0.662 18.206 19.000 -0.220 0.000 0.795 404 A HN 0.635 nan 8.150 nan 0.000 0.458 405 S N -1.479 114.191 115.700 -0.050 0.000 2.558 405 S HA 0.355 4.826 4.470 0.002 0.000 0.217 405 S C 1.352 176.064 174.600 0.187 0.000 0.975 405 S CA 0.621 58.852 58.200 0.052 0.000 0.912 405 S CB 0.122 63.342 63.200 0.033 0.000 0.776 405 S HN 1.586 nan 8.310 nan 0.000 0.526 406 G N 1.952 110.817 108.800 0.108 0.000 2.149 406 G HA2 -0.257 3.704 3.960 0.002 0.000 0.235 406 G HA3 -0.257 3.704 3.960 0.002 0.000 0.235 406 G C -0.053 175.063 174.900 0.359 0.000 1.018 406 G CA -0.078 45.142 45.100 0.200 0.000 0.728 406 G HN 0.444 nan 8.290 nan 0.000 0.508 407 R N -0.315 120.299 120.500 0.191 0.000 2.393 407 R HA 0.690 5.031 4.340 0.002 0.000 0.310 407 R C -0.542 175.792 176.300 0.057 0.000 0.968 407 R CA -1.006 55.252 56.100 0.262 0.000 0.867 407 R CB 0.374 30.787 30.300 0.187 0.000 1.124 407 R HN 0.145 nan 8.270 nan 0.000 0.450 408 Y N 2.241 122.620 120.300 0.131 0.000 2.310 408 Y HA 0.365 4.916 4.550 0.002 0.000 0.326 408 Y C 0.766 176.721 175.900 0.093 0.000 1.151 408 Y CA -0.354 57.782 58.100 0.059 0.000 1.195 408 Y CB 1.294 39.715 38.460 -0.065 0.000 1.210 408 Y HN 0.377 nan 8.280 nan 0.000 0.483 409 R N 4.171 124.807 120.500 0.228 0.000 2.891 409 R HA 0.143 4.484 4.340 0.002 0.000 0.248 409 R C -1.369 175.011 176.300 0.134 0.000 1.439 409 R CA 0.080 56.249 56.100 0.115 0.000 1.288 409 R CB -0.468 29.814 30.300 -0.030 0.000 1.212 409 R HN 0.709 nan 8.270 nan 0.000 0.605 410 H N 3.428 122.528 119.070 0.050 0.000 3.029 410 H HA 0.212 4.770 4.556 0.002 0.000 0.358 410 H C -2.224 173.111 175.328 0.012 0.000 1.129 410 H CA -1.745 54.302 56.048 -0.001 0.000 1.230 410 H CB 2.562 32.302 29.762 -0.037 0.000 1.827 410 H HN 0.253 nan 8.280 nan 0.000 0.530 411 P HA -0.067 nan 4.420 nan 0.000 0.217 411 P C 0.370 177.771 177.300 0.168 0.000 1.148 411 P CA 1.344 64.458 63.100 0.025 0.000 0.828 411 P CB 0.305 31.953 31.700 -0.085 0.000 0.783 412 N N -1.295 117.639 118.700 0.390 0.000 2.336 412 N HA -0.017 4.724 4.740 0.002 0.000 0.189 412 N C 0.094 175.694 175.510 0.149 0.000 1.113 412 N CA -0.190 52.986 53.050 0.210 0.000 0.858 412 N CB -0.065 38.503 38.487 0.134 0.000 0.970 412 N HN 0.085 nan 8.380 nan 0.000 0.471 413 D N 0.862 121.377 120.400 0.191 0.000 2.280 413 D HA 0.099 4.741 4.640 0.002 0.000 0.243 413 D C 0.133 176.570 176.300 0.229 0.000 1.129 413 D CA -0.054 54.082 54.000 0.226 0.000 0.848 413 D CB 0.838 41.809 40.800 0.284 0.000 1.107 413 D HN -0.062 nan 8.370 nan 0.000 0.471 414 Q N 3.058 122.995 119.800 0.228 0.000 2.155 414 Q HA 0.011 4.352 4.340 0.002 0.000 0.220 414 Q C -0.415 175.712 176.000 0.212 0.000 0.819 414 Q CA -0.572 55.337 55.803 0.178 0.000 1.032 414 Q CB 0.116 28.929 28.738 0.125 0.000 1.151 414 Q HN 0.557 nan 8.270 nan 0.000 0.487 415 Y N 1.987 122.365 120.300 0.129 0.000 2.480 415 Y HA -0.051 4.500 4.550 0.002 0.000 0.338 415 Y C 1.469 177.411 175.900 0.069 0.000 1.220 415 Y CA -0.254 57.885 58.100 0.065 0.000 1.430 415 Y CB 0.608 39.111 38.460 0.072 0.000 1.311 415 Y HN 0.142 nan 8.280 nan 0.000 0.575 416 I N 1.824 122.158 120.570 -0.394 0.000 3.001 416 I HA 0.177 4.348 4.170 0.002 0.000 0.268 416 I C 1.153 176.918 176.117 -0.586 0.000 1.267 416 I CA 0.435 61.495 61.300 -0.400 0.000 1.472 416 I CB -0.994 36.868 38.000 -0.230 0.000 1.089 416 I HN 0.680 nan 8.210 nan 0.000 0.468 417 G N 1.947 110.002 108.800 -1.241 0.000 2.321 417 G HA2 0.327 4.288 3.960 0.002 0.000 0.237 417 G HA3 0.327 4.288 3.960 0.002 0.000 0.237 417 G C 0.250 175.015 174.900 -0.225 0.000 1.282 417 G CA 0.185 44.910 45.100 -0.624 0.000 0.886 417 G HN 0.576 nan 8.290 nan 0.000 0.528 418 A N 3.888 126.639 122.820 -0.114 0.000 2.425 418 A HA 0.529 4.850 4.320 0.002 0.000 0.249 418 A C 0.784 178.368 177.584 -0.000 0.000 1.084 418 A CA -0.317 51.692 52.037 -0.047 0.000 0.781 418 A CB 0.303 19.284 19.000 -0.032 0.000 1.019 418 A HN 0.626 nan 8.150 nan 0.000 0.490 419 M N 1.663 121.278 119.600 0.025 0.000 2.241 419 M HA 0.156 4.637 4.480 0.002 0.000 0.335 419 M C -0.314 176.024 176.300 0.063 0.000 1.122 419 M CA 0.009 55.345 55.300 0.059 0.000 1.164 419 M CB 0.785 33.427 32.600 0.069 0.000 1.459 419 M HN 0.751 nan 8.290 nan 0.000 0.461 420 D N 4.343 124.802 120.400 0.099 0.000 2.453 420 D HA 0.328 4.969 4.640 0.002 0.000 0.238 420 D C -1.804 174.598 176.300 0.171 0.000 1.088 420 D CA -1.766 52.302 54.000 0.113 0.000 0.854 420 D CB 1.704 42.571 40.800 0.112 0.000 1.076 420 D HN 0.219 nan 8.370 nan 0.000 0.533 421 P HA -0.085 nan 4.420 nan 0.000 0.223 421 P C 0.100 177.536 177.300 0.227 0.000 1.144 421 P CA 0.815 64.016 63.100 0.170 0.000 0.783 421 P CB 0.307 32.067 31.700 0.100 0.000 0.771 422 N N -1.982 116.856 118.700 0.229 0.000 2.235 422 N HA 0.160 4.901 4.740 0.002 0.000 0.209 422 N C -0.585 175.166 175.510 0.401 0.000 1.122 422 N CA -0.295 52.907 53.050 0.254 0.000 0.845 422 N CB 0.015 38.599 38.487 0.161 0.000 1.004 422 N HN 0.067 nan 8.380 nan 0.000 0.499 423 F N -0.669 119.415 119.950 0.224 0.000 2.529 423 F HA 0.581 5.110 4.527 0.002 0.000 0.320 423 F C 0.941 176.670 175.800 -0.119 0.000 1.118 423 F CA -0.902 57.164 58.000 0.110 0.000 0.915 423 F CB 1.541 40.560 39.000 0.031 0.000 1.161 423 F HN -0.105 nan 8.300 nan 0.000 0.445 424 G N 1.608 109.832 108.800 -0.960 0.000 2.662 424 G HA2 0.370 4.331 3.960 0.002 0.000 0.207 424 G HA3 0.370 4.331 3.960 0.002 0.000 0.207 424 G C 0.978 175.387 174.900 -0.819 0.000 1.154 424 G CA 0.291 44.706 45.100 -1.141 0.000 0.837 424 G HN 1.718 nan 8.290 nan 0.000 0.580 425 G N -1.417 106.701 108.800 -1.137 0.000 2.148 425 G HA2 -0.124 3.837 3.960 0.002 0.000 0.203 425 G HA3 -0.124 3.837 3.960 0.002 0.000 0.203 425 G C 0.289 175.089 174.900 -0.167 0.000 0.993 425 G CA 0.464 45.245 45.100 -0.532 0.000 0.661 425 G HN 1.572 nan 8.290 nan 0.000 0.518 426 C N -0.876 118.297 119.300 -0.212 0.000 2.802 426 C HA 1.085 5.546 4.460 0.002 0.000 0.307 426 C C 0.634 175.574 174.990 -0.083 0.000 1.222 426 C CA -0.054 58.924 59.018 -0.068 0.000 1.580 426 C CB 1.663 29.369 27.740 -0.057 0.000 2.119 426 C HN 1.834 nan 8.230 nan 0.000 0.479 427 G N 1.327 110.091 108.800 -0.060 0.000 2.608 427 G HA2 0.923 4.884 3.960 0.002 0.000 0.291 427 G HA3 0.923 4.884 3.960 0.002 0.000 0.291 427 G C -1.697 173.171 174.900 -0.054 0.000 1.425 427 G CA -0.874 44.190 45.100 -0.061 0.000 0.787 427 G HN 1.332 nan 8.290 nan 0.000 0.484 428 R N -1.434 119.072 120.500 0.009 0.000 2.712 428 R HA 0.796 5.137 4.340 0.002 0.000 0.272 428 R C -0.846 175.560 176.300 0.176 0.000 1.032 428 R CA -1.000 55.144 56.100 0.074 0.000 0.874 428 R CB 1.673 32.031 30.300 0.097 0.000 1.256 428 R HN 1.119 nan 8.270 nan 0.000 0.468 429 M N 0.414 120.109 119.600 0.158 0.000 2.895 429 M HA 0.447 4.928 4.480 0.002 0.000 0.271 429 M C -1.991 174.271 176.300 -0.064 0.000 1.174 429 M CA -1.074 54.246 55.300 0.033 0.000 0.816 429 M CB 1.872 34.509 32.600 0.062 0.000 1.647 429 M HN 0.558 nan 8.290 nan 0.000 0.506 430 L N 1.778 122.878 121.223 -0.204 0.000 2.334 430 L HA 0.603 4.944 4.340 0.002 0.000 0.276 430 L C 0.448 177.302 176.870 -0.026 0.000 1.014 430 L CA -0.814 53.948 54.840 -0.131 0.000 0.815 430 L CB 2.311 44.233 42.059 -0.229 0.000 1.268 430 L HN 0.948 nan 8.230 nan 0.000 0.428 431 T N -2.193 112.381 114.554 0.032 0.000 2.898 431 T HA 0.205 4.556 4.350 0.002 0.000 0.301 431 T C -0.139 174.610 174.700 0.082 0.000 1.049 431 T CA -0.953 61.195 62.100 0.081 0.000 1.095 431 T CB 1.069 69.998 68.868 0.102 0.000 0.976 431 T HN 0.620 nan 8.240 nan 0.000 0.539 432 D N 0.505 120.975 120.400 0.117 0.000 2.425 432 D HA 0.132 4.773 4.640 0.002 0.000 0.274 432 D C 0.611 176.984 176.300 0.120 0.000 1.242 432 D CA -0.742 53.325 54.000 0.112 0.000 1.060 432 D CB 0.054 40.935 40.800 0.135 0.000 1.112 432 D HN 0.464 nan 8.370 nan 0.000 0.561 433 D N -1.187 119.276 120.400 0.106 0.000 2.348 433 D HA -0.071 4.570 4.640 0.002 0.000 0.216 433 D C 0.510 176.882 176.300 0.121 0.000 0.970 433 D CA 0.519 54.580 54.000 0.101 0.000 0.889 433 D CB -0.095 40.752 40.800 0.079 0.000 0.912 433 D HN 0.314 nan 8.370 nan 0.000 0.524 434 N N -0.185 118.611 118.700 0.160 0.000 2.236 434 N HA 0.079 4.820 4.740 0.002 0.000 0.196 434 N C 1.327 177.019 175.510 0.303 0.000 1.114 434 N CA 0.489 53.664 53.050 0.208 0.000 0.859 434 N CB 1.331 39.966 38.487 0.246 0.000 0.982 434 N HN 0.179 nan 8.380 nan 0.000 0.493 435 G N 0.738 109.686 108.800 0.247 0.000 2.159 435 G HA2 -0.320 3.641 3.960 0.002 0.000 0.256 435 G HA3 -0.320 3.641 3.960 0.002 0.000 0.256 435 G C -0.133 174.923 174.900 0.261 0.000 0.977 435 G CA 0.135 45.386 45.100 0.252 0.000 0.652 435 G HN 0.470 nan 8.290 nan 0.000 0.531 436 Y N 1.292 121.606 120.300 0.022 0.000 2.309 436 Y HA 0.577 5.128 4.550 0.002 0.000 0.327 436 Y C 0.335 176.171 175.900 -0.105 0.000 1.172 436 Y CA -0.710 57.195 58.100 -0.325 0.000 1.280 436 Y CB 0.466 38.685 38.460 -0.401 0.000 1.234 436 Y HN 0.557 nan 8.280 nan 0.000 0.512 437 Y N 3.160 122.940 120.300 -0.866 0.000 2.581 437 Y HA 0.755 5.305 4.550 0.002 0.000 0.345 437 Y C -2.044 173.429 175.900 -0.710 0.000 1.036 437 Y CA -1.746 56.037 58.100 -0.529 0.000 1.042 437 Y CB 1.178 39.505 38.460 -0.221 0.000 1.289 437 Y HN 0.561 nan 8.280 nan 0.000 0.471 438 V N 4.216 123.978 119.914 -0.255 0.000 2.891 438 V HA 0.791 4.912 4.120 0.002 0.000 0.304 438 V C -2.000 174.233 176.094 0.231 0.000 1.171 438 V CA -0.906 61.293 62.300 -0.169 0.000 0.943 438 V CB 1.712 33.442 31.823 -0.154 0.000 1.037 438 V HN 1.104 nan 8.190 nan 0.000 0.427 439 F N 4.032 124.029 119.950 0.078 0.000 2.662 439 F HA 0.871 5.399 4.527 0.002 0.000 0.312 439 F C -0.936 174.932 175.800 0.112 0.000 1.113 439 F CA -1.069 57.002 58.000 0.118 0.000 0.951 439 F CB 1.650 40.752 39.000 0.169 0.000 1.344 439 F HN 0.705 nan 8.300 nan 0.000 0.462 440 R N 1.137 121.811 120.500 0.291 0.000 2.740 440 R HA 0.806 5.147 4.340 0.002 0.000 0.282 440 R C -1.481 174.993 176.300 0.291 0.000 0.969 440 R CA -0.181 56.004 56.100 0.141 0.000 0.918 440 R CB 2.281 32.648 30.300 0.111 0.000 1.175 440 R HN 1.100 nan 8.270 nan 0.000 0.464 441 T N 2.125 116.809 114.554 0.216 0.000 2.648 441 T HA 0.427 4.778 4.350 0.002 0.000 0.304 441 T C -1.610 173.186 174.700 0.160 0.000 1.312 441 T CA -0.636 61.649 62.100 0.309 0.000 1.023 441 T CB 0.937 70.078 68.868 0.455 0.000 1.612 441 T HN 0.346 nan 8.240 nan 0.000 0.487 442 I N 2.622 123.253 120.570 0.103 0.000 2.392 442 I HA 0.417 4.588 4.170 0.002 0.000 0.295 442 I C 0.423 176.425 176.117 -0.191 0.000 0.985 442 I CA -0.731 60.481 61.300 -0.148 0.000 1.221 442 I CB 1.454 39.169 38.000 -0.476 0.000 1.366 442 I HN 0.673 nan 8.210 nan 0.000 0.467 443 K N 8.407 128.662 120.400 -0.241 0.000 2.416 443 K HA 0.178 4.499 4.320 0.002 0.000 0.283 443 K C -2.234 174.151 176.600 -0.358 0.000 1.037 443 K CA -0.930 55.125 56.287 -0.386 0.000 0.995 443 K CB 0.506 32.695 32.500 -0.519 0.000 0.938 443 K HN 0.315 nan 8.250 nan 0.000 0.475 444 P HA 0.096 nan 4.420 nan 0.000 0.274 444 P C -0.275 176.896 177.300 -0.215 0.000 1.231 444 P CA -0.411 62.523 63.100 -0.277 0.000 0.790 444 P CB 1.068 32.599 31.700 -0.282 0.000 0.951 445 G N 1.811 110.530 108.800 -0.136 0.000 2.504 445 G HA2 0.461 4.423 3.960 0.002 0.000 0.288 445 G HA3 0.461 4.423 3.960 0.002 0.000 0.288 445 G C -2.613 172.327 174.900 0.067 0.000 1.182 445 G CA -1.458 43.631 45.100 -0.020 0.000 0.894 445 G HN 0.325 nan 8.290 nan 0.000 0.521 446 P HA 0.095 nan 4.420 nan 0.000 0.269 446 P C -1.231 176.292 177.300 0.372 0.000 1.215 446 P CA 0.070 63.355 63.100 0.310 0.000 0.780 446 P CB 0.406 32.320 31.700 0.357 0.000 0.898 447 Y N 4.209 124.638 120.300 0.214 0.000 2.328 447 Y HA 0.431 4.982 4.550 0.002 0.000 0.336 447 Y C -2.499 173.307 175.900 -0.156 0.000 0.960 447 Y CA -2.783 55.330 58.100 0.021 0.000 1.134 447 Y CB 1.464 40.029 38.460 0.175 0.000 1.166 447 Y HN 0.280 nan 8.280 nan 0.000 0.464 448 P HA 0.213 nan 4.420 nan 0.000 0.284 448 P C -1.168 175.551 177.300 -0.968 0.000 1.253 448 P CA 0.063 62.215 63.100 -1.580 0.000 0.800 448 P CB 1.167 31.463 31.700 -2.340 0.000 0.961 449 W N 1.539 122.381 121.300 -0.764 0.000 3.025 449 W HA 0.491 5.152 4.660 0.001 0.000 0.343 449 W C -1.515 174.855 176.519 -0.248 0.000 1.246 449 W CA -1.215 55.879 57.345 -0.418 0.000 1.178 449 W CB 0.732 30.125 29.460 -0.112 0.000 1.463 449 W HN 0.307 nan 8.180 nan 0.000 0.578 450 R N 2.552 123.047 120.500 -0.009 0.000 2.280 450 R HA 0.220 4.561 4.340 0.002 0.000 0.326 450 R C -0.247 175.918 176.300 -0.225 0.000 1.080 450 R CA 0.258 56.257 56.100 -0.170 0.000 1.002 450 R CB 0.227 30.491 30.300 -0.061 0.000 1.136 450 R HN 0.607 nan 8.270 nan 0.000 0.509 451 N N 2.424 120.778 118.700 -0.577 0.000 3.039 451 N HA 0.165 4.906 4.740 0.002 0.000 0.231 451 N C -0.346 174.978 175.510 -0.310 0.000 1.053 451 N CA 0.173 52.926 53.050 -0.495 0.000 1.191 451 N CB 0.589 38.468 38.487 -1.013 0.000 1.597 451 N HN 0.316 nan 8.380 nan 0.000 0.585 452 R N 0.018 120.310 120.500 -0.348 0.000 2.546 452 R HA 0.276 4.617 4.340 0.002 0.000 0.266 452 R C 1.183 177.344 176.300 -0.232 0.000 1.086 452 R CA -0.266 55.706 56.100 -0.213 0.000 1.160 452 R CB 0.568 30.769 30.300 -0.165 0.000 1.138 452 R HN 0.374 nan 8.270 nan 0.000 0.567 453 I N -0.916 119.565 120.570 -0.148 0.000 2.493 453 I HA -0.113 4.058 4.170 0.002 0.000 0.254 453 I C 1.030 177.053 176.117 -0.156 0.000 1.160 453 I CA 1.239 62.455 61.300 -0.140 0.000 1.445 453 I CB -0.527 37.427 38.000 -0.076 0.000 1.086 453 I HN 0.378 nan 8.210 nan 0.000 0.433 454 N N 1.386 120.019 118.700 -0.111 0.000 2.671 454 N HA 0.113 4.854 4.740 0.002 0.000 0.303 454 N C -0.411 175.085 175.510 -0.022 0.000 1.351 454 N CA -0.074 52.969 53.050 -0.013 0.000 0.991 454 N CB -0.179 38.367 38.487 0.099 0.000 1.307 454 N HN 0.300 nan 8.380 nan 0.000 0.512 455 E N -0.230 119.779 120.200 -0.318 0.000 2.313 455 E HA 0.258 4.609 4.350 0.002 0.000 0.276 455 E C -1.213 175.161 176.600 -0.376 0.000 1.031 455 E CA -0.112 56.043 56.400 -0.408 0.000 0.857 455 E CB 0.575 29.659 29.700 -1.028 0.000 1.040 455 E HN 0.118 nan 8.360 nan 0.000 0.408 456 W N 2.136 123.403 121.300 -0.054 0.000 2.781 456 W HA 0.407 5.068 4.660 0.002 0.000 0.333 456 W C -0.451 176.229 176.519 0.269 0.000 1.047 456 W CA -0.521 56.890 57.345 0.110 0.000 1.236 456 W CB 1.837 31.315 29.460 0.030 0.000 1.394 456 W HN 0.275 nan 8.180 nan 0.000 0.466 457 S N 4.053 120.093 115.700 0.568 0.000 2.585 457 S HA 0.537 5.008 4.470 0.002 0.000 0.277 457 S C -2.213 172.627 174.600 0.399 0.000 1.241 457 S CA -1.097 57.364 58.200 0.436 0.000 1.041 457 S CB 0.964 64.338 63.200 0.290 0.000 0.987 457 S HN 0.094 nan 8.310 nan 0.000 0.512 458 P HA 0.198 nan 4.420 nan 0.000 0.272 458 P C -0.997 176.574 177.300 0.453 0.000 1.240 458 P CA -0.477 62.810 63.100 0.313 0.000 0.791 458 P CB 0.204 32.026 31.700 0.204 0.000 0.978 459 A N 2.292 125.311 122.820 0.332 0.000 2.546 459 A HA 0.296 4.618 4.320 0.002 0.000 0.243 459 A C 0.478 178.261 177.584 0.331 0.000 1.063 459 A CA 0.606 52.785 52.037 0.237 0.000 0.757 459 A CB -0.831 18.230 19.000 0.101 0.000 0.991 459 A HN 0.812 nan 8.150 nan 0.000 0.503 460 H N -0.311 118.766 119.070 0.012 0.000 3.014 460 H HA 0.631 5.188 4.556 0.002 0.000 0.337 460 H C -1.866 173.150 175.328 -0.520 0.000 1.320 460 H CA -1.238 54.589 56.048 -0.369 0.000 1.128 460 H CB 0.941 30.295 29.762 -0.679 0.000 1.862 460 H HN 0.456 nan 8.280 nan 0.000 0.536 461 I N 2.541 122.546 120.570 -0.940 0.000 2.436 461 I HA 0.182 4.354 4.170 0.002 0.000 0.289 461 I C 0.005 175.584 176.117 -0.897 0.000 1.010 461 I CA -0.642 60.130 61.300 -0.879 0.000 1.098 461 I CB 1.578 39.010 38.000 -0.946 0.000 1.266 461 I HN 0.442 nan 8.210 nan 0.000 0.434 462 H N 6.380 124.955 119.070 -0.826 0.000 2.629 462 H HA 0.401 4.958 4.556 0.002 0.000 0.357 462 H C -0.856 173.939 175.328 -0.888 0.000 1.121 462 H CA 0.320 55.669 56.048 -1.164 0.000 1.406 462 H CB 1.339 29.622 29.762 -2.465 0.000 1.456 462 H HN 0.459 nan 8.280 nan 0.000 0.579 463 F N -0.734 118.870 119.950 -0.575 0.000 2.631 463 F HA 0.511 5.038 4.527 0.001 0.000 0.308 463 F C -0.796 174.996 175.800 -0.013 0.000 1.097 463 F CA -1.022 56.848 58.000 -0.217 0.000 0.952 463 F CB 1.743 40.702 39.000 -0.068 0.000 1.307 463 F HN 0.359 nan 8.300 nan 0.000 0.450 464 S N 2.174 118.052 115.700 0.296 0.000 2.536 464 S HA 0.858 5.329 4.470 0.002 0.000 0.287 464 S C -1.799 172.910 174.600 0.181 0.000 1.101 464 S CA -0.479 57.837 58.200 0.195 0.000 0.950 464 S CB 1.386 64.721 63.200 0.225 0.000 1.056 464 S HN 0.713 nan 8.310 nan 0.000 0.481 465 L N 4.283 125.578 121.223 0.120 0.000 2.386 465 L HA 0.666 5.008 4.340 0.002 0.000 0.271 465 L C -0.844 176.046 176.870 0.033 0.000 0.993 465 L CA -0.281 54.607 54.840 0.079 0.000 0.819 465 L CB 1.969 44.083 42.059 0.092 0.000 1.294 465 L HN 0.649 nan 8.230 nan 0.000 0.414 466 I N 2.434 123.037 120.570 0.056 0.000 2.410 466 I HA 0.681 4.852 4.170 0.002 0.000 0.286 466 I C 0.140 176.335 176.117 0.130 0.000 1.009 466 I CA -0.175 61.193 61.300 0.113 0.000 1.111 466 I CB 1.712 39.853 38.000 0.235 0.000 1.262 466 I HN 0.810 nan 8.210 nan 0.000 0.443 467 A N 4.929 127.802 122.820 0.087 0.000 3.251 467 A HA 0.404 4.725 4.320 0.002 0.000 0.194 467 A C 0.823 178.435 177.584 0.047 0.000 1.365 467 A CA -0.017 52.062 52.037 0.070 0.000 1.543 467 A CB 0.296 19.322 19.000 0.044 0.000 1.626 467 A HN 0.602 nan 8.150 nan 0.000 0.563 468 D N -0.278 120.149 120.400 0.045 0.000 2.240 468 D HA 0.195 4.836 4.640 0.002 0.000 0.206 468 D C 0.678 177.027 176.300 0.082 0.000 0.963 468 D CA 1.220 55.246 54.000 0.044 0.000 0.863 468 D CB 0.293 41.135 40.800 0.070 0.000 0.973 468 D HN 0.464 nan 8.370 nan 0.000 0.501 469 G N -0.666 108.175 108.800 0.069 0.000 2.542 469 G HA2 0.165 4.126 3.960 0.002 0.000 0.311 469 G HA3 0.165 4.126 3.960 0.002 0.000 0.311 469 G C 0.045 174.949 174.900 0.007 0.000 1.298 469 G CA -0.733 44.396 45.100 0.049 0.000 0.973 469 G HN 0.098 nan 8.290 nan 0.000 0.487 470 W N 1.929 123.158 121.300 -0.119 0.000 2.342 470 W HA -0.192 4.470 4.660 0.003 0.000 0.297 470 W C 2.026 178.444 176.519 -0.168 0.000 1.213 470 W CA 1.271 58.553 57.345 -0.106 0.000 1.251 470 W CB 0.179 29.605 29.460 -0.057 0.000 1.136 470 W HN 0.606 nan 8.180 nan 0.000 0.526 471 A N 0.363 123.080 122.820 -0.172 0.000 2.076 471 A HA -0.265 4.057 4.320 0.002 0.000 0.220 471 A C 1.767 179.091 177.584 -0.432 0.000 1.160 471 A CA 1.734 53.574 52.037 -0.329 0.000 0.653 471 A CB -0.772 18.024 19.000 -0.340 0.000 0.801 471 A HN 0.556 nan 8.150 nan 0.000 0.455 472 Q N -1.113 118.395 119.800 -0.485 0.000 2.451 472 Q HA 0.026 4.367 4.340 0.002 0.000 0.206 472 Q C 0.684 176.532 176.000 -0.255 0.000 0.947 472 Q CA -0.224 55.374 55.803 -0.342 0.000 0.937 472 Q CB 0.024 28.602 28.738 -0.267 0.000 1.025 472 Q HN 0.486 nan 8.270 nan 0.000 0.511 473 R N 1.624 121.907 120.500 -0.362 0.000 2.494 473 R HA 0.075 4.417 4.340 0.002 0.000 0.291 473 R C -1.202 174.936 176.300 -0.270 0.000 0.953 473 R CA 0.481 56.347 56.100 -0.390 0.000 1.098 473 R CB -0.087 29.741 30.300 -0.786 0.000 0.911 473 R HN 0.033 nan 8.270 nan 0.000 0.407 474 L N 5.352 126.478 121.223 -0.162 0.000 2.482 474 L HA 0.588 4.929 4.340 0.002 0.000 0.263 474 L C -1.500 175.316 176.870 -0.090 0.000 0.957 474 L CA -0.416 54.361 54.840 -0.106 0.000 0.836 474 L CB 1.783 43.827 42.059 -0.024 0.000 1.324 474 L HN 0.697 nan 8.230 nan 0.000 0.406 475 I N 3.238 123.727 120.570 -0.135 0.000 2.545 475 I HA 0.741 4.912 4.170 0.002 0.000 0.292 475 I C -0.291 175.613 176.117 -0.355 0.000 1.040 475 I CA -0.184 60.998 61.300 -0.196 0.000 1.068 475 I CB 2.158 40.127 38.000 -0.052 0.000 1.251 475 I HN 0.735 nan 8.210 nan 0.000 0.424 476 S N 4.083 119.315 115.700 -0.779 0.000 2.873 476 S HA 0.602 5.074 4.470 0.002 0.000 0.303 476 S C -2.167 171.780 174.600 -1.088 0.000 1.222 476 S CA -0.518 57.205 58.200 -0.796 0.000 0.923 476 S CB 1.811 64.653 63.200 -0.596 0.000 1.286 476 S HN 0.691 nan 8.310 nan 0.000 0.571 477 Q N 0.311 119.666 119.800 -0.742 0.000 2.472 477 Q HA 0.599 4.940 4.340 0.002 0.000 0.281 477 Q C -1.637 174.125 176.000 -0.397 0.000 0.997 477 Q CA -0.958 54.466 55.803 -0.631 0.000 0.828 477 Q CB 1.288 29.495 28.738 -0.885 0.000 1.443 477 Q HN 0.629 nan 8.270 nan 0.000 0.390 478 F N -0.866 118.717 119.950 -0.612 0.000 2.579 478 F HA 0.817 5.345 4.527 0.002 0.000 0.324 478 F C -1.367 173.762 175.800 -1.118 0.000 1.058 478 F CA -1.040 56.392 58.000 -0.946 0.000 0.944 478 F CB 1.001 39.035 39.000 -1.610 0.000 1.245 478 F HN 0.541 nan 8.300 nan 0.000 0.477 479 Y N -0.028 120.138 120.300 -0.222 0.000 2.675 479 Y HA 0.681 5.233 4.550 0.003 0.000 0.328 479 Y C -1.069 174.577 175.900 -0.423 0.000 1.092 479 Y CA -1.477 56.483 58.100 -0.233 0.000 1.190 479 Y CB 1.285 39.714 38.460 -0.051 0.000 1.350 479 Y HN 0.455 nan 8.280 nan 0.000 0.525 480 F N 0.229 120.253 119.950 0.124 0.000 2.444 480 F HA 0.286 4.814 4.527 0.002 0.000 0.342 480 F C 0.258 176.125 175.800 0.111 0.000 1.121 480 F CA -1.234 56.741 58.000 -0.043 0.000 0.997 480 F CB 1.322 40.162 39.000 -0.267 0.000 1.130 480 F HN 0.400 nan 8.300 nan 0.000 0.454 481 E N 1.687 122.093 120.200 0.343 0.000 2.708 481 E HA 0.173 4.524 4.350 0.002 0.000 0.260 481 E C 1.230 177.983 176.600 0.255 0.000 0.937 481 E CA 1.369 57.944 56.400 0.291 0.000 0.953 481 E CB 0.264 30.160 29.700 0.327 0.000 0.915 481 E HN 0.956 nan 8.360 nan 0.000 0.487 482 G N 4.043 112.945 108.800 0.169 0.000 2.225 482 G HA2 -0.295 3.666 3.960 0.002 0.000 0.254 482 G HA3 -0.295 3.666 3.960 0.002 0.000 0.254 482 G C 0.125 175.087 174.900 0.105 0.000 0.988 482 G CA 0.190 45.367 45.100 0.128 0.000 0.625 482 G HN 0.730 nan 8.290 nan 0.000 0.527 483 D N 1.714 122.190 120.400 0.126 0.000 2.451 483 D HA 0.298 4.939 4.640 0.002 0.000 0.254 483 D C 2.095 178.426 176.300 0.051 0.000 1.204 483 D CA 0.927 54.986 54.000 0.100 0.000 0.896 483 D CB 0.800 41.690 40.800 0.150 0.000 1.136 483 D HN 0.423 nan 8.370 nan 0.000 0.499 484 T N 1.614 116.187 114.554 0.031 0.000 2.962 484 T HA -0.114 4.237 4.350 0.002 0.000 0.270 484 T C 2.128 176.827 174.700 -0.002 0.000 1.088 484 T CA 0.470 62.574 62.100 0.007 0.000 1.127 484 T CB -0.107 68.756 68.868 -0.007 0.000 0.883 484 T HN 0.426 nan 8.240 nan 0.000 0.493 485 L N -0.047 121.183 121.223 0.012 0.000 2.465 485 L HA 0.192 4.533 4.340 0.002 0.000 0.224 485 L C 2.425 179.281 176.870 -0.024 0.000 1.145 485 L CA 0.462 55.315 54.840 0.022 0.000 0.834 485 L CB -0.566 41.545 42.059 0.087 0.000 0.944 485 L HN 0.258 nan 8.230 nan 0.000 0.451 486 I N 0.061 120.587 120.570 -0.073 0.000 2.264 486 I HA -0.316 3.855 4.170 0.002 0.000 0.248 486 I C 1.712 177.745 176.117 -0.141 0.000 1.111 486 I CA 1.288 62.468 61.300 -0.199 0.000 1.382 486 I CB -0.282 37.600 38.000 -0.197 0.000 1.060 486 I HN 0.296 nan 8.210 nan 0.000 0.418 487 D N -0.025 120.331 120.400 -0.073 0.000 2.371 487 D HA -0.059 4.582 4.640 0.002 0.000 0.221 487 D C 1.821 178.099 176.300 -0.038 0.000 0.986 487 D CA 0.821 54.790 54.000 -0.051 0.000 0.899 487 D CB 0.193 40.975 40.800 -0.030 0.000 0.902 487 D HN 0.232 nan 8.370 nan 0.000 0.530 488 S N -0.521 115.162 115.700 -0.030 0.000 2.578 488 S HA 0.035 4.507 4.470 0.002 0.000 0.228 488 S C 0.682 175.286 174.600 0.008 0.000 1.022 488 S CA -0.515 57.681 58.200 -0.007 0.000 0.967 488 S CB 0.782 63.989 63.200 0.011 0.000 0.914 488 S HN 0.320 nan 8.310 nan 0.000 0.515 489 C N 5.287 124.583 119.300 -0.007 0.000 2.651 489 C HA 0.256 4.717 4.460 0.002 0.000 0.410 489 C C -1.261 173.745 174.990 0.026 0.000 1.372 489 C CA -1.639 57.399 59.018 0.034 0.000 1.707 489 C CB 0.322 28.044 27.740 -0.029 0.000 2.501 489 C HN 0.306 nan 8.230 nan 0.000 0.598 490 P HA -0.022 nan 4.420 nan 0.000 0.225 490 P C 1.321 178.632 177.300 0.018 0.000 1.156 490 P CA 1.297 64.433 63.100 0.061 0.000 0.787 490 P CB 0.027 31.778 31.700 0.086 0.000 0.802 491 I N -1.035 119.516 120.570 -0.031 0.000 2.333 491 I HA -0.163 4.008 4.170 0.002 0.000 0.246 491 I C 2.187 178.227 176.117 -0.128 0.000 1.106 491 I CA 0.820 61.975 61.300 -0.240 0.000 1.411 491 I CB -0.533 37.231 38.000 -0.393 0.000 1.082 491 I HN -0.094 nan 8.210 nan 0.000 0.420 492 L N 1.052 122.225 121.223 -0.083 0.000 2.141 492 L HA -0.149 4.192 4.340 0.002 0.000 0.209 492 L C 2.168 179.009 176.870 -0.048 0.000 1.094 492 L CA 1.861 56.659 54.840 -0.069 0.000 0.763 492 L CB -0.641 41.299 42.059 -0.199 0.000 0.908 492 L HN 0.046 nan 8.230 nan 0.000 0.437 493 K N -0.882 119.493 120.400 -0.042 0.000 2.515 493 K HA -0.072 4.250 4.320 0.002 0.000 0.196 493 K C 1.757 178.356 176.600 -0.002 0.000 1.038 493 K CA 1.184 57.459 56.287 -0.020 0.000 0.967 493 K CB -0.182 32.311 32.500 -0.012 0.000 0.780 493 K HN 0.643 nan 8.250 nan 0.000 0.483 494 T N -0.912 113.641 114.554 -0.002 0.000 2.962 494 T HA -0.010 4.341 4.350 0.002 0.000 0.270 494 T C 0.956 175.671 174.700 0.025 0.000 1.088 494 T CA 0.312 62.426 62.100 0.022 0.000 1.127 494 T CB -0.281 68.609 68.868 0.037 0.000 0.883 494 T HN 0.003 nan 8.240 nan 0.000 0.493 495 I N 2.981 123.559 120.570 0.014 0.000 2.533 495 I HA 0.160 4.331 4.170 0.002 0.000 0.284 495 I C -1.414 174.711 176.117 0.012 0.000 1.109 495 I CA -2.126 59.184 61.300 0.016 0.000 1.412 495 I CB 1.524 39.530 38.000 0.009 0.000 1.396 495 I HN 0.000 nan 8.210 nan 0.000 0.543 496 P HA -0.082 nan 4.420 nan 0.000 0.217 496 P C 0.108 177.413 177.300 0.009 0.000 1.151 496 P CA 0.797 63.907 63.100 0.016 0.000 0.828 496 P CB 0.191 31.905 31.700 0.024 0.000 0.788 497 S N -1.364 114.338 115.700 0.003 0.000 2.549 497 S HA 0.324 4.795 4.470 0.002 0.000 0.297 497 S C 1.137 175.738 174.600 0.002 0.000 1.115 497 S CA -0.535 57.666 58.200 0.002 0.000 1.059 497 S CB 2.153 65.353 63.200 -0.001 0.000 1.046 497 S HN -0.193 nan 8.310 nan 0.000 0.506 498 E N 1.929 122.131 120.200 0.004 0.000 2.085 498 E HA -0.250 4.102 4.350 0.002 0.000 0.194 498 E C 2.080 178.686 176.600 0.010 0.000 0.994 498 E CA 2.387 58.790 56.400 0.005 0.000 0.801 498 E CB -0.422 29.281 29.700 0.006 0.000 0.743 498 E HN 0.893 nan 8.360 nan 0.000 0.453 499 Q N -0.663 119.142 119.800 0.009 0.000 2.224 499 Q HA -0.140 4.202 4.340 0.002 0.000 0.203 499 Q C 1.953 177.962 176.000 0.015 0.000 0.970 499 Q CA 1.051 56.862 55.803 0.013 0.000 0.865 499 Q CB -0.155 28.587 28.738 0.008 0.000 0.922 499 Q HN 0.206 nan 8.270 nan 0.000 0.445 500 Q N 0.980 120.782 119.800 0.005 0.000 2.187 500 Q HA 0.020 4.361 4.340 0.002 0.000 0.199 500 Q C 2.001 178.021 176.000 0.034 0.000 0.957 500 Q CA 0.979 56.783 55.803 0.001 0.000 0.857 500 Q CB 0.065 28.780 28.738 -0.039 0.000 0.929 500 Q HN 0.497 nan 8.270 nan 0.000 0.453 501 R N 0.146 120.663 120.500 0.029 0.000 2.120 501 R HA -0.029 4.313 4.340 0.002 0.000 0.234 501 R C 2.226 178.570 176.300 0.074 0.000 1.123 501 R CA 0.836 56.961 56.100 0.041 0.000 0.975 501 R CB -0.110 30.192 30.300 0.003 0.000 0.866 501 R HN 0.121 nan 8.270 nan 0.000 0.446 502 R N 0.265 120.803 120.500 0.063 0.000 2.189 502 R HA -0.002 4.339 4.340 0.002 0.000 0.223 502 R C 2.049 178.428 176.300 0.131 0.000 1.092 502 R CA 0.955 57.106 56.100 0.085 0.000 0.989 502 R CB -0.121 30.215 30.300 0.059 0.000 0.876 502 R HN 0.186 nan 8.270 nan 0.000 0.457 503 A N 0.644 123.541 122.820 0.127 0.000 2.172 503 A HA -0.046 4.275 4.320 0.002 0.000 0.216 503 A C 1.691 179.477 177.584 0.337 0.000 1.154 503 A CA 0.848 52.982 52.037 0.161 0.000 0.701 503 A CB -0.153 18.903 19.000 0.094 0.000 0.789 503 A HN 0.201 nan 8.150 nan 0.000 0.465 504 L N -0.315 121.112 121.223 0.340 0.000 2.653 504 L HA 0.310 4.651 4.340 0.002 0.000 0.231 504 L C -0.356 176.696 176.870 0.305 0.000 1.153 504 L CA -0.094 54.995 54.840 0.414 0.000 0.933 504 L CB -0.023 42.252 42.059 0.361 0.000 1.175 504 L HN 0.254 nan 8.230 nan 0.000 0.473 505 I N 0.771 121.525 120.570 0.305 0.000 2.312 505 I HA 0.311 4.483 4.170 0.002 0.000 0.290 505 I C 0.640 176.872 176.117 0.190 0.000 1.008 505 I CA -0.373 61.050 61.300 0.205 0.000 1.226 505 I CB 1.480 39.591 38.000 0.186 0.000 1.371 505 I HN -0.032 nan 8.210 nan 0.000 0.468 506 A N 7.800 130.617 122.820 -0.004 0.000 2.401 506 A HA 0.567 4.888 4.320 0.002 0.000 0.259 506 A C -0.318 177.436 177.584 0.284 0.000 1.103 506 A CA -0.317 51.747 52.037 0.046 0.000 0.789 506 A CB 0.350 19.122 19.000 -0.380 0.000 1.035 506 A HN 0.561 nan 8.150 nan 0.000 0.491 507 L N 1.612 123.024 121.223 0.314 0.000 2.322 507 L HA 0.389 4.731 4.340 0.002 0.000 0.279 507 L C 0.811 177.830 176.870 0.248 0.000 1.036 507 L CA -0.222 54.792 54.840 0.289 0.000 0.807 507 L CB 1.050 43.201 42.059 0.153 0.000 1.226 507 L HN 0.930 nan 8.230 nan 0.000 0.433 508 E N 1.692 121.959 120.200 0.111 0.000 2.415 508 E HA -0.063 4.289 4.350 0.002 0.000 0.263 508 E C -0.886 175.665 176.600 -0.082 0.000 0.995 508 E CA -0.006 56.263 56.400 -0.219 0.000 0.915 508 E CB 0.663 30.319 29.700 -0.073 0.000 0.951 508 E HN 0.458 nan 8.360 nan 0.000 0.449 509 D N 4.733 125.095 120.400 -0.063 0.000 2.483 509 D HA 0.113 4.755 4.640 0.002 0.000 0.281 509 D C 0.537 176.727 176.300 -0.184 0.000 1.174 509 D CA -0.280 53.705 54.000 -0.025 0.000 0.938 509 D CB 0.478 41.357 40.800 0.131 0.000 1.002 509 D HN 0.454 nan 8.370 nan 0.000 0.501 510 K N 0.217 120.335 120.400 -0.470 0.000 2.103 510 K HA -0.087 4.234 4.320 0.002 0.000 0.207 510 K C 1.480 177.664 176.600 -0.693 0.000 1.048 510 K CA 0.947 56.579 56.287 -1.092 0.000 0.930 510 K CB 0.301 32.344 32.500 -0.763 0.000 0.716 510 K HN 0.127 nan 8.250 nan 0.000 0.444 511 S N 1.044 116.558 115.700 -0.310 0.000 2.474 511 S HA -0.015 4.456 4.470 0.002 0.000 0.235 511 S C 1.025 175.578 174.600 -0.078 0.000 0.997 511 S CA 0.682 58.783 58.200 -0.165 0.000 0.949 511 S CB -0.076 63.069 63.200 -0.092 0.000 0.766 511 S HN 0.338 nan 8.310 nan 0.000 0.517 512 N N 0.568 119.248 118.700 -0.034 0.000 2.270 512 N HA 0.181 4.923 4.740 0.002 0.000 0.198 512 N C -0.588 175.013 175.510 0.151 0.000 1.117 512 N CA 0.062 53.138 53.050 0.044 0.000 0.845 512 N CB 0.047 38.560 38.487 0.042 0.000 0.980 512 N HN 0.211 nan 8.380 nan 0.000 0.486 513 F N 1.292 121.202 119.950 -0.067 0.000 2.506 513 F HA 0.214 4.742 4.527 0.002 0.000 0.351 513 F C 1.192 176.963 175.800 -0.049 0.000 1.136 513 F CA -0.766 57.194 58.000 -0.066 0.000 1.298 513 F CB 0.357 39.322 39.000 -0.058 0.000 1.145 513 F HN -0.189 nan 8.300 nan 0.000 0.593 514 I N 3.591 124.240 120.570 0.131 0.000 2.330 514 I HA 0.141 4.313 4.170 0.002 0.000 0.289 514 I C 0.127 176.278 176.117 0.056 0.000 1.001 514 I CA -0.985 60.353 61.300 0.063 0.000 1.193 514 I CB 1.009 39.021 38.000 0.019 0.000 1.345 514 I HN 0.489 nan 8.210 nan 0.000 0.461 515 E N 6.800 127.036 120.200 0.060 0.000 2.502 515 E HA -0.071 4.280 4.350 0.002 0.000 0.261 515 E C 0.653 177.268 176.600 0.024 0.000 0.974 515 E CA 0.426 56.855 56.400 0.049 0.000 0.936 515 E CB 0.554 30.277 29.700 0.039 0.000 0.926 515 E HN 0.829 nan 8.360 nan 0.000 0.459 516 A N 2.505 125.336 122.820 0.018 0.000 2.771 516 A HA -0.273 4.048 4.320 0.002 0.000 0.294 516 A C 0.493 178.073 177.584 -0.007 0.000 1.500 516 A CA 1.741 53.780 52.037 0.003 0.000 0.829 516 A CB -1.579 17.424 19.000 0.006 0.000 0.998 516 A HN 0.835 nan 8.150 nan 0.000 0.526 517 D N -2.133 118.257 120.400 -0.017 0.000 2.714 517 D HA 0.294 4.935 4.640 0.002 0.000 0.136 517 D C 0.067 176.333 176.300 -0.056 0.000 1.483 517 D CA 1.094 55.079 54.000 -0.025 0.000 1.530 517 D CB 0.298 41.092 40.800 -0.011 0.000 1.795 517 D HN 0.475 nan 8.370 nan 0.000 0.226 518 S N 0.027 115.681 115.700 -0.077 0.000 2.549 518 S HA 0.633 5.104 4.470 0.002 0.000 0.280 518 S C -0.390 174.048 174.600 -0.269 0.000 1.109 518 S CA -0.673 57.447 58.200 -0.133 0.000 0.905 518 S CB 2.927 66.079 63.200 -0.080 0.000 1.081 518 S HN 0.136 nan 8.310 nan 0.000 0.477 519 R N 0.078 120.314 120.500 -0.439 0.000 2.531 519 R HA 0.722 5.063 4.340 0.002 0.000 0.260 519 R C -0.594 175.488 176.300 -0.362 0.000 1.144 519 R CA -0.440 55.093 56.100 -0.944 0.000 1.171 519 R CB 0.724 30.405 30.300 -1.032 0.000 1.199 519 R HN 0.616 nan 8.270 nan 0.000 0.594 520 C N 0.782 119.959 119.300 -0.205 0.000 2.782 520 C HA 0.563 5.024 4.460 0.002 0.000 0.328 520 C C -1.711 173.266 174.990 -0.021 0.000 1.145 520 C CA -0.664 58.365 59.018 0.019 0.000 1.358 520 C CB 0.404 28.196 27.740 0.086 0.000 1.841 520 C HN 0.705 nan 8.230 nan 0.000 0.477 521 Y N 2.773 123.155 120.300 0.136 0.000 2.446 521 Y HA 0.704 5.255 4.550 0.001 0.000 0.345 521 Y C 0.174 176.169 175.900 0.157 0.000 0.984 521 Y CA -0.493 57.708 58.100 0.169 0.000 1.058 521 Y CB 1.294 39.859 38.460 0.175 0.000 1.220 521 Y HN 0.667 nan 8.280 nan 0.000 0.455 522 R N 2.690 123.348 120.500 0.263 0.000 2.393 522 R HA 0.592 4.933 4.340 0.002 0.000 0.310 522 R C -2.299 174.055 176.300 0.090 0.000 0.968 522 R CA -0.668 55.499 56.100 0.111 0.000 0.867 522 R CB 0.433 30.758 30.300 0.042 0.000 1.124 522 R HN 0.545 nan 8.270 nan 0.000 0.450 523 F N 3.720 123.547 119.950 -0.205 0.000 2.730 523 F HA 0.382 4.910 4.527 0.001 0.000 0.335 523 F C -1.517 174.197 175.800 -0.143 0.000 1.212 523 F CA -0.934 56.907 58.000 -0.266 0.000 1.016 523 F CB 1.457 40.063 39.000 -0.657 0.000 1.290 523 F HN 0.573 nan 8.300 nan 0.000 0.495 524 D N 5.964 125.922 120.400 -0.736 0.000 2.217 524 D HA 0.596 5.238 4.640 0.002 0.000 0.248 524 D C -0.425 175.381 176.300 -0.824 0.000 1.008 524 D CA 0.106 53.791 54.000 -0.524 0.000 0.914 524 D CB 2.332 42.992 40.800 -0.232 0.000 1.182 524 D HN 0.425 nan 8.370 nan 0.000 0.451 525 I N 0.524 120.825 120.570 -0.448 0.000 2.545 525 I HA 0.275 4.446 4.170 0.002 0.000 0.292 525 I C -0.285 175.756 176.117 -0.126 0.000 1.040 525 I CA -0.514 60.591 61.300 -0.326 0.000 1.068 525 I CB 2.277 40.117 38.000 -0.266 0.000 1.251 525 I HN 0.038 nan 8.210 nan 0.000 0.424 526 T N 6.447 120.961 114.554 -0.067 0.000 2.812 526 T HA 0.630 4.981 4.350 0.002 0.000 0.282 526 T C -0.217 174.484 174.700 0.002 0.000 0.990 526 T CA -0.484 61.595 62.100 -0.035 0.000 0.960 526 T CB 1.085 69.922 68.868 -0.051 0.000 0.948 526 T HN 0.248 nan 8.240 nan 0.000 0.438 527 L N 1.924 123.149 121.223 0.004 0.000 2.335 527 L HA 0.622 4.963 4.340 0.002 0.000 0.268 527 L C 0.813 177.687 176.870 0.007 0.000 1.016 527 L CA -1.457 53.392 54.840 0.015 0.000 0.805 527 L CB 1.004 43.075 42.059 0.019 0.000 1.311 527 L HN 0.411 nan 8.230 nan 0.000 0.456 528 R N -0.302 120.209 120.500 0.018 0.000 2.694 528 R HA 0.390 4.732 4.340 0.002 0.000 0.268 528 R C -0.020 176.405 176.300 0.208 0.000 1.061 528 R CA 0.039 56.181 56.100 0.070 0.000 1.133 528 R CB 0.384 30.731 30.300 0.078 0.000 1.020 528 R HN 0.798 nan 8.270 nan 0.000 0.475 529 G N 0.901 109.795 108.800 0.157 0.000 2.481 529 G HA2 0.444 4.405 3.960 0.002 0.000 0.315 529 G HA3 0.444 4.405 3.960 0.002 0.000 0.315 529 G C -0.862 174.166 174.900 0.215 0.000 1.231 529 G CA -0.852 44.359 45.100 0.186 0.000 0.968 529 G HN 0.399 nan 8.290 nan 0.000 0.482 530 R N 0.409 120.837 120.500 -0.121 0.000 2.459 530 R HA 0.398 4.739 4.340 0.002 0.000 0.281 530 R C 0.157 176.569 176.300 0.187 0.000 1.050 530 R CA -0.533 55.411 56.100 -0.261 0.000 1.055 530 R CB 1.505 31.437 30.300 -0.613 0.000 1.045 530 R HN 0.423 nan 8.270 nan 0.000 0.495 531 R N 0.693 121.290 120.500 0.163 0.000 2.500 531 R HA 0.382 4.724 4.340 0.002 0.000 0.275 531 R C -0.276 176.111 176.300 0.145 0.000 1.051 531 R CA -0.516 55.633 56.100 0.081 0.000 1.088 531 R CB 1.350 31.685 30.300 0.058 0.000 1.063 531 R HN 0.579 nan 8.270 nan 0.000 0.511 532 A N 1.326 124.122 122.820 -0.039 0.000 2.302 532 A HA 0.391 4.712 4.320 0.002 0.000 0.285 532 A C -0.287 177.067 177.584 -0.384 0.000 1.105 532 A CA -0.264 51.551 52.037 -0.370 0.000 0.816 532 A CB 0.964 19.629 19.000 -0.558 0.000 1.067 532 A HN 0.594 nan 8.150 nan 0.000 0.489 533 T N 1.124 115.342 114.554 -0.560 0.000 2.824 533 T HA 0.493 4.845 4.350 0.002 0.000 0.280 533 T C -0.503 173.739 174.700 -0.763 0.000 0.995 533 T CA 0.302 62.150 62.100 -0.420 0.000 1.009 533 T CB 0.478 69.212 68.868 -0.223 0.000 0.955 533 T HN 0.518 nan 8.240 nan 0.000 0.452 534 Y N 0.730 120.845 120.300 -0.310 0.000 2.471 534 Y HA 0.412 4.963 4.550 0.002 0.000 0.249 534 Y C 0.234 175.580 175.900 -0.923 0.000 1.116 534 Y CA -0.394 57.331 58.100 -0.625 0.000 1.240 534 Y CB 0.387 38.370 38.460 -0.795 0.000 1.251 534 Y HN 0.559 nan 8.280 nan 0.000 0.527 535 F N -0.353 119.631 119.950 0.057 0.000 3.142 535 F HA 0.376 4.904 4.527 0.002 0.000 0.166 535 F C 0.476 176.277 175.800 0.002 0.000 1.598 535 F CA -1.177 56.844 58.000 0.035 0.000 0.920 535 F CB -0.621 38.403 39.000 0.041 0.000 1.949 535 F HN -0.458 nan 8.300 nan 0.000 0.306 536 E N 0.940 121.272 120.200 0.219 0.000 2.398 536 E HA 0.126 4.477 4.350 0.002 0.000 0.263 536 E C -0.763 175.871 176.600 0.056 0.000 1.046 536 E CA 0.066 56.528 56.400 0.102 0.000 0.908 536 E CB 0.042 29.796 29.700 0.089 0.000 0.963 536 E HN 0.250 nan 8.360 nan 0.000 0.431 537 N N 2.169 120.884 118.700 0.026 0.000 2.706 537 N HA 0.128 4.869 4.740 0.002 0.000 0.240 537 N C -0.958 174.567 175.510 0.024 0.000 1.039 537 N CA -0.257 52.799 53.050 0.009 0.000 0.888 537 N CB 0.566 39.044 38.487 -0.016 0.000 1.128 537 N HN 0.262 nan 8.380 nan 0.000 0.512 538 D N 2.389 122.810 120.400 0.035 0.000 2.340 538 D HA -0.046 4.595 4.640 0.002 0.000 0.220 538 D C 1.673 177.996 176.300 0.039 0.000 1.039 538 D CA -0.012 54.010 54.000 0.037 0.000 0.866 538 D CB 0.395 41.219 40.800 0.041 0.000 0.913 538 D HN 0.393 nan 8.370 nan 0.000 0.523 539 L N 0.345 121.594 121.223 0.042 0.000 2.089 539 L HA -0.129 4.212 4.340 0.002 0.000 0.213 539 L C 0.967 177.863 176.870 0.044 0.000 1.079 539 L CA 1.577 56.447 54.840 0.051 0.000 0.758 539 L CB -0.325 41.769 42.059 0.058 0.000 0.891 539 L HN -0.090 nan 8.230 nan 0.000 0.433 540 T N 0.000 114.575 114.554 0.035 0.000 3.816 540 T HA 0.000 4.351 4.350 0.002 0.000 0.228 540 T CA 0.000 62.118 62.100 0.030 0.000 1.349 540 T CB 0.000 68.885 68.868 0.028 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658