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 2bur_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 0.000 175.725 176.117 -0.653 0.000 1.063 303 I CA 0.000 60.956 61.300 -0.573 0.000 1.566 303 I CB 0.000 37.532 38.000 -0.781 0.000 1.214 304 I N 4.218 124.377 120.570 -0.684 0.000 2.355 304 I HA 0.299 4.469 4.170 0.000 0.000 0.288 304 I C -0.796 175.016 176.117 -0.510 0.000 0.999 304 I CA -0.270 60.748 61.300 -0.469 0.000 1.163 304 I CB 1.051 38.856 38.000 -0.325 0.000 1.316 304 I HN 0.425 nan 8.210 nan 0.000 0.454 305 W N 4.824 126.041 121.300 -0.138 0.000 2.261 305 W HA 0.532 5.192 4.660 -0.000 0.000 0.323 305 W C 0.956 177.407 176.519 -0.115 0.000 1.243 305 W CA -0.199 57.066 57.345 -0.134 0.000 1.210 305 W CB 1.066 30.462 29.460 -0.107 0.000 1.149 305 W HN 0.534 nan 8.180 nan 0.000 0.562 306 G N 0.682 109.583 108.800 0.169 0.000 2.945 306 G HA2 0.654 4.614 3.960 0.000 0.000 0.156 306 G HA3 0.654 4.614 3.960 0.000 0.000 0.156 306 G C -0.718 174.223 174.900 0.067 0.000 1.375 306 G CA -0.597 44.553 45.100 0.084 0.000 1.039 306 G HN 0.677 nan 8.290 nan 0.000 0.586 307 A N -1.667 121.191 122.820 0.063 0.000 2.272 307 A HA 0.633 4.954 4.320 0.000 0.000 0.275 307 A C -0.798 176.785 177.584 -0.001 0.000 1.096 307 A CA -0.472 51.603 52.037 0.064 0.000 0.822 307 A CB 0.090 19.160 19.000 0.115 0.000 1.088 307 A HN 0.458 nan 8.150 nan 0.000 0.495 308 Y N 0.101 120.472 120.300 0.119 0.000 2.457 308 Y HA 0.331 4.881 4.550 -0.000 0.000 0.341 308 Y C 1.241 177.226 175.900 0.142 0.000 1.240 308 Y CA 0.969 59.144 58.100 0.125 0.000 1.437 308 Y CB 0.590 39.096 38.460 0.076 0.000 1.328 308 Y HN 0.807 nan 8.280 nan 0.000 0.588 309 A N 3.095 126.093 122.820 0.297 0.000 2.425 309 A HA 0.086 4.406 4.320 0.000 0.000 0.242 309 A C 0.121 177.819 177.584 0.189 0.000 1.077 309 A CA -0.599 51.586 52.037 0.246 0.000 0.781 309 A CB 0.021 19.179 19.000 0.263 0.000 1.020 309 A HN 0.800 nan 8.150 nan 0.000 0.494 310 Q N 0.633 120.521 119.800 0.147 0.000 2.304 310 Q HA 0.030 4.370 4.340 0.000 0.000 0.301 310 Q C 0.416 176.471 176.000 0.093 0.000 1.063 310 Q CA 0.120 55.989 55.803 0.110 0.000 0.947 310 Q CB 0.357 29.151 28.738 0.095 0.000 1.201 310 Q HN 0.684 nan 8.270 nan 0.000 0.389 311 R N 3.622 124.165 120.500 0.070 0.000 2.442 311 R HA -0.005 4.335 4.340 0.000 0.000 0.291 311 R C -0.552 175.802 176.300 0.091 0.000 1.069 311 R CA 0.166 56.307 56.100 0.068 0.000 1.022 311 R CB 0.349 30.648 30.300 -0.001 0.000 0.976 311 R HN 0.741 nan 8.270 nan 0.000 0.443 312 N N 2.524 121.299 118.700 0.124 0.000 2.439 312 N HA -0.025 4.716 4.740 0.000 0.000 0.243 312 N C 0.803 176.410 175.510 0.161 0.000 1.088 312 N CA -0.297 52.817 53.050 0.107 0.000 0.940 312 N CB 0.879 39.407 38.487 0.069 0.000 1.180 312 N HN 0.765 nan 8.380 nan 0.000 0.505 313 T N 0.514 115.141 114.554 0.122 0.000 2.929 313 T HA -0.138 4.213 4.350 0.000 0.000 0.271 313 T C 0.940 175.713 174.700 0.122 0.000 1.085 313 T CA 1.090 63.269 62.100 0.132 0.000 1.125 313 T CB -0.148 68.766 68.868 0.076 0.000 0.874 313 T HN 0.566 nan 8.240 nan 0.000 0.494 314 E N 0.954 121.203 120.200 0.081 0.000 2.511 314 E HA 0.015 4.365 4.350 0.000 0.000 0.196 314 E C 0.964 177.577 176.600 0.022 0.000 1.066 314 E CA 0.360 56.791 56.400 0.051 0.000 0.871 314 E CB 0.087 29.808 29.700 0.035 0.000 0.863 314 E HN 0.472 nan 8.360 nan 0.000 0.520 315 D N -0.389 120.014 120.400 0.004 0.000 2.349 315 D HA 0.064 4.704 4.640 0.000 0.000 0.214 315 D C 0.086 176.210 176.300 -0.293 0.000 1.063 315 D CA 0.385 54.306 54.000 -0.131 0.000 0.847 315 D CB 0.341 41.029 40.800 -0.187 0.000 0.933 315 D HN 0.182 nan 8.370 nan 0.000 0.513 316 H N -0.517 118.561 119.070 0.013 0.000 2.907 316 H HA 0.332 4.889 4.556 0.001 0.000 0.361 316 H C -2.243 173.095 175.328 0.015 0.000 1.194 316 H CA -1.602 54.453 56.048 0.012 0.000 1.152 316 H CB 2.023 31.789 29.762 0.006 0.000 1.867 316 H HN -0.156 nan 8.280 nan 0.000 0.561 317 P HA 0.120 nan 4.420 nan 0.000 0.274 317 P C -2.463 174.897 177.300 0.101 0.000 1.237 317 P CA -1.159 62.000 63.100 0.098 0.000 0.793 317 P CB 0.206 31.956 31.700 0.083 0.000 0.977 318 P HA 0.203 nan 4.420 nan 0.000 0.278 318 P C 0.329 177.683 177.300 0.091 0.000 1.266 318 P CA -0.409 62.743 63.100 0.087 0.000 0.807 318 P CB 0.765 32.519 31.700 0.091 0.000 1.094 319 A N 0.786 123.665 122.820 0.097 0.000 1.897 319 A HA -0.119 4.202 4.320 0.000 0.000 0.215 319 A C 0.860 178.530 177.584 0.143 0.000 1.181 319 A CA 1.130 53.227 52.037 0.100 0.000 0.620 319 A CB -1.212 17.838 19.000 0.084 0.000 0.821 319 A HN 0.635 nan 8.150 nan 0.000 0.443 320 Y N 0.196 120.512 120.300 0.025 0.000 2.341 320 Y HA 0.497 5.047 4.550 0.000 0.000 0.340 320 Y C -0.140 175.783 175.900 0.038 0.000 0.997 320 Y CA -1.068 57.044 58.100 0.020 0.000 1.149 320 Y CB 0.636 39.102 38.460 0.011 0.000 1.171 320 Y HN 0.238 nan 8.280 nan 0.000 0.494 321 A N 9.286 131.882 122.820 -0.373 0.000 2.876 321 A HA 0.370 4.690 4.320 0.000 0.000 0.309 321 A C -2.162 175.205 177.584 -0.362 0.000 1.168 321 A CA -1.265 50.608 52.037 -0.273 0.000 0.762 321 A CB 0.487 19.476 19.000 -0.019 0.000 1.262 321 A HN 0.619 nan 8.150 nan 0.000 0.435 322 P HA -0.207 nan 4.420 nan 0.000 0.218 322 P C 1.519 178.735 177.300 -0.140 0.000 1.146 322 P CA 2.118 64.986 63.100 -0.387 0.000 0.820 322 P CB 0.107 31.608 31.700 -0.331 0.000 0.778 323 G N -1.987 106.769 108.800 -0.074 0.000 2.534 323 G HA2 -0.206 3.755 3.960 0.000 0.000 0.217 323 G HA3 -0.206 3.755 3.960 0.000 0.000 0.217 323 G C 0.233 175.193 174.900 0.099 0.000 1.128 323 G CA 0.097 45.197 45.100 0.000 0.000 0.784 323 G HN 0.274 nan 8.290 nan 0.000 0.542 324 Y N 1.817 122.093 120.300 -0.039 0.000 2.717 324 Y HA 0.441 4.992 4.550 0.000 0.000 0.329 324 Y C 1.336 177.242 175.900 0.010 0.000 1.017 324 Y CA -1.998 56.129 58.100 0.045 0.000 1.275 324 Y CB 0.231 38.728 38.460 0.061 0.000 1.109 324 Y HN -0.001 nan 8.280 nan 0.000 0.511 325 K N 1.051 121.478 120.400 0.045 0.000 2.074 325 K HA -0.174 4.146 4.320 0.000 0.000 0.209 325 K C 1.683 178.173 176.600 -0.184 0.000 1.048 325 K CA 2.181 58.420 56.287 -0.080 0.000 0.926 325 K CB -0.065 32.410 32.500 -0.042 0.000 0.713 325 K HN 0.706 nan 8.250 nan 0.000 0.444 326 T N -1.018 113.345 114.554 -0.318 0.000 3.098 326 T HA -0.077 4.273 4.350 0.000 0.000 0.266 326 T C 1.880 176.367 174.700 -0.354 0.000 1.145 326 T CA 1.140 63.059 62.100 -0.302 0.000 1.092 326 T CB -0.231 68.496 68.868 -0.236 0.000 0.908 326 T HN 0.213 nan 8.240 nan 0.000 0.526 327 S N 0.823 116.227 115.700 -0.493 0.000 2.481 327 S HA 0.005 4.475 4.470 0.000 0.000 0.231 327 S C 1.899 176.464 174.600 -0.058 0.000 0.996 327 S CA 0.370 58.413 58.200 -0.261 0.000 0.942 327 S CB -0.789 62.288 63.200 -0.206 0.000 0.768 327 S HN 0.360 nan 8.310 nan 0.000 0.520 328 V N 1.713 121.600 119.914 -0.045 0.000 2.407 328 V HA -0.063 4.057 4.120 0.000 0.000 0.248 328 V C 2.236 178.400 176.094 0.118 0.000 1.055 328 V CA 1.751 64.136 62.300 0.142 0.000 1.049 328 V CB -0.633 31.251 31.823 0.101 0.000 0.662 328 V HN 0.533 nan 8.190 nan 0.000 0.455 329 L N -1.054 120.186 121.223 0.029 0.000 2.585 329 L HA 0.205 4.545 4.340 0.000 0.000 0.226 329 L C 1.622 178.494 176.870 0.003 0.000 1.113 329 L CA 0.341 55.190 54.840 0.015 0.000 0.876 329 L CB 0.004 42.062 42.059 -0.003 0.000 1.072 329 L HN 0.152 nan 8.230 nan 0.000 0.468 330 R N -0.190 120.307 120.500 -0.004 0.000 2.700 330 R HA 0.187 4.528 4.340 0.000 0.000 0.377 330 R C -0.209 176.098 176.300 0.012 0.000 1.130 330 R CA -0.114 55.980 56.100 -0.009 0.000 1.055 330 R CB 0.665 30.943 30.300 -0.036 0.000 1.387 330 R HN 0.127 nan 8.270 nan 0.000 0.580 331 S N 0.268 115.992 115.700 0.040 0.000 2.521 331 S HA 0.581 5.051 4.470 0.000 0.000 0.295 331 S C -2.427 172.192 174.600 0.031 0.000 1.098 331 S CA -1.599 56.636 58.200 0.060 0.000 0.999 331 S CB 2.067 65.354 63.200 0.145 0.000 1.034 331 S HN -0.065 nan 8.310 nan 0.000 0.483 332 P HA 0.287 nan 4.420 nan 0.000 0.271 332 P C 0.132 177.421 177.300 -0.018 0.000 1.218 332 P CA -0.580 62.520 63.100 0.000 0.000 0.780 332 P CB 0.831 32.533 31.700 0.003 0.000 0.901 333 K N 0.735 121.114 120.400 -0.036 0.000 2.262 333 K HA 0.075 4.395 4.320 0.000 0.000 0.200 333 K C 0.668 177.243 176.600 -0.041 0.000 1.049 333 K CA 0.609 56.859 56.287 -0.062 0.000 0.979 333 K CB -0.123 32.333 32.500 -0.074 0.000 0.773 333 K HN 0.191 nan 8.250 nan 0.000 0.474 334 N N 1.329 120.015 118.700 -0.023 0.000 2.513 334 N HA 0.210 4.950 4.740 0.000 0.000 0.274 334 N C -0.492 175.014 175.510 -0.006 0.000 1.189 334 N CA 0.163 53.204 53.050 -0.014 0.000 0.975 334 N CB 1.271 39.754 38.487 -0.008 0.000 1.157 334 N HN 0.362 nan 8.380 nan 0.000 0.465 335 A N 1.773 124.592 122.820 -0.001 0.000 2.406 335 A HA 0.227 4.548 4.320 0.000 0.000 0.243 335 A C 0.608 178.197 177.584 0.008 0.000 1.082 335 A CA -0.270 51.771 52.037 0.006 0.000 0.786 335 A CB 0.068 19.073 19.000 0.009 0.000 1.029 335 A HN 0.632 nan 8.150 nan 0.000 0.495 336 L N 1.086 122.316 121.223 0.011 0.000 2.461 336 L HA 0.168 4.508 4.340 0.000 0.000 0.272 336 L C -0.055 176.823 176.870 0.014 0.000 1.197 336 L CA 0.162 55.008 54.840 0.010 0.000 0.836 336 L CB 0.266 42.329 42.059 0.007 0.000 1.105 336 L HN 0.521 nan 8.230 nan 0.000 0.477 337 I N 1.813 122.392 120.570 0.015 0.000 2.304 337 I HA 0.115 4.285 4.170 0.000 0.000 0.291 337 I C 0.239 176.370 176.117 0.023 0.000 1.018 337 I CA 0.016 61.328 61.300 0.019 0.000 1.260 337 I CB 1.325 39.337 38.000 0.019 0.000 1.390 337 I HN 0.574 nan 8.210 nan 0.000 0.475 338 S N 7.365 123.081 115.700 0.026 0.000 2.545 338 S HA 0.552 5.022 4.470 0.000 0.000 0.275 338 S C -0.107 174.515 174.600 0.037 0.000 1.299 338 S CA -0.513 57.706 58.200 0.032 0.000 1.048 338 S CB 0.781 64.002 63.200 0.035 0.000 0.938 338 S HN 0.512 nan 8.310 nan 0.000 0.496 339 I N -0.411 120.185 120.570 0.044 0.000 2.957 339 I HA 0.912 5.082 4.170 0.000 0.000 0.310 339 I C -0.215 175.938 176.117 0.059 0.000 1.063 339 I CA -1.556 59.773 61.300 0.049 0.000 1.033 339 I CB 1.705 39.735 38.000 0.050 0.000 1.230 339 I HN 0.545 nan 8.210 nan 0.000 0.447 340 A N 3.060 125.915 122.820 0.059 0.000 2.363 340 A HA 0.369 4.690 4.320 0.000 0.000 0.270 340 A C 0.006 177.636 177.584 0.076 0.000 1.121 340 A CA -0.401 51.676 52.037 0.067 0.000 0.800 340 A CB 0.086 19.121 19.000 0.058 0.000 1.052 340 A HN 0.833 nan 8.150 nan 0.000 0.493 341 E N 0.679 120.935 120.200 0.094 0.000 2.383 341 E HA 0.372 4.723 4.350 0.000 0.000 0.264 341 E C 0.529 177.186 176.600 0.096 0.000 1.050 341 E CA 0.326 56.792 56.400 0.110 0.000 0.896 341 E CB 0.817 30.608 29.700 0.152 0.000 0.982 341 E HN 0.811 nan 8.360 nan 0.000 0.424 342 T N -1.547 113.064 114.554 0.095 0.000 2.724 342 T HA 0.300 4.650 4.350 0.000 0.000 0.274 342 T C 1.114 175.865 174.700 0.086 0.000 0.984 342 T CA -0.849 61.298 62.100 0.077 0.000 1.024 342 T CB 0.266 69.169 68.868 0.059 0.000 1.320 342 T HN 0.371 nan 8.240 nan 0.000 0.555 343 L N 0.599 121.862 121.223 0.067 0.000 2.261 343 L HA -0.079 4.262 4.340 0.000 0.000 0.216 343 L C 2.876 179.783 176.870 0.061 0.000 1.114 343 L CA 1.101 55.980 54.840 0.066 0.000 0.777 343 L CB -0.631 41.455 42.059 0.045 0.000 0.910 343 L HN 0.715 nan 8.230 nan 0.000 0.440 344 S N -0.335 115.394 115.700 0.049 0.000 2.402 344 S HA -0.155 4.315 4.470 0.000 0.000 0.229 344 S C 1.713 176.360 174.600 0.077 0.000 1.021 344 S CA 1.189 59.403 58.200 0.024 0.000 0.974 344 S CB -0.039 63.168 63.200 0.011 0.000 0.800 344 S HN 0.426 nan 8.310 nan 0.000 0.484 345 E N 0.624 120.906 120.200 0.136 0.000 2.318 345 E HA 0.019 4.369 4.350 0.000 0.000 0.193 345 E C 1.827 178.568 176.600 0.234 0.000 0.998 345 E CA 0.387 56.912 56.400 0.207 0.000 0.859 345 E CB -0.020 29.788 29.700 0.180 0.000 0.812 345 E HN 0.512 nan 8.360 nan 0.000 0.492 346 V N -1.615 118.436 119.914 0.229 0.000 3.647 346 V HA 0.204 4.324 4.120 0.000 0.000 0.279 346 V C 0.766 177.001 176.094 0.235 0.000 1.314 346 V CA 0.473 62.962 62.300 0.316 0.000 1.125 346 V CB -0.749 31.225 31.823 0.251 0.000 0.907 346 V HN 0.126 nan 8.190 nan 0.000 0.434 347 T N -1.603 113.044 114.554 0.155 0.000 2.948 347 T HA 0.909 5.259 4.350 0.000 0.000 0.285 347 T C -0.287 174.464 174.700 0.084 0.000 1.019 347 T CA -0.038 62.119 62.100 0.096 0.000 1.013 347 T CB 2.082 70.978 68.868 0.045 0.000 1.117 347 T HN 1.322 nan 8.240 nan 0.000 0.533 348 A N 1.146 123.972 122.820 0.010 0.000 2.601 348 A HA 0.814 5.134 4.320 0.000 0.000 0.291 348 A C -2.938 174.540 177.584 -0.177 0.000 1.075 348 A CA -1.431 50.607 52.037 0.002 0.000 0.671 348 A CB 0.235 19.305 19.000 0.116 0.000 1.277 348 A HN 0.800 nan 8.150 nan 0.000 0.417 349 P HA 0.407 nan 4.420 nan 0.000 0.274 349 P C -1.167 175.768 177.300 -0.609 0.000 1.246 349 P CA 0.044 62.922 63.100 -0.369 0.000 0.795 349 P CB 0.404 31.861 31.700 -0.406 0.000 1.006 350 H N 0.308 119.123 119.070 -0.425 0.000 2.489 350 H HA 0.372 4.928 4.556 0.000 0.000 0.343 350 H C -0.693 174.342 175.328 -0.488 0.000 1.086 350 H CA -0.202 55.667 56.048 -0.299 0.000 1.198 350 H CB 0.859 30.556 29.762 -0.109 0.000 1.490 350 H HN 0.301 nan 8.280 nan 0.000 0.504 351 F N 1.511 121.595 119.950 0.224 0.000 2.444 351 F HA 0.166 4.693 4.527 0.000 0.000 0.342 351 F C 0.763 176.729 175.800 0.276 0.000 1.121 351 F CA -0.841 57.293 58.000 0.224 0.000 0.997 351 F CB 1.509 40.678 39.000 0.281 0.000 1.130 351 F HN 0.358 nan 8.300 nan 0.000 0.454 352 S N 1.649 117.561 115.700 0.354 0.000 2.537 352 S HA 0.519 4.990 4.470 0.000 0.000 0.275 352 S C 0.919 175.783 174.600 0.439 0.000 1.272 352 S CA -0.394 57.986 58.200 0.299 0.000 1.050 352 S CB 1.674 64.974 63.200 0.167 0.000 0.961 352 S HN 0.818 nan 8.310 nan 0.000 0.496 353 A N 1.999 125.049 122.820 0.384 0.000 2.019 353 A HA -0.108 4.213 4.320 0.000 0.000 0.219 353 A C 1.756 179.594 177.584 0.422 0.000 1.164 353 A CA 1.448 53.757 52.037 0.452 0.000 0.644 353 A CB -0.821 18.297 19.000 0.196 0.000 0.805 353 A HN 0.904 nan 8.150 nan 0.000 0.449 354 D N 0.023 120.569 120.400 0.243 0.000 2.228 354 D HA -0.158 4.483 4.640 0.000 0.000 0.203 354 D C 1.642 178.007 176.300 0.109 0.000 0.988 354 D CA 1.407 55.497 54.000 0.151 0.000 0.864 354 D CB -0.140 40.719 40.800 0.099 0.000 0.928 354 D HN 0.573 nan 8.370 nan 0.000 0.469 355 K N -0.461 119.976 120.400 0.061 0.000 2.365 355 K HA 0.027 4.348 4.320 0.000 0.000 0.197 355 K C 0.382 176.870 176.600 -0.187 0.000 1.042 355 K CA -0.067 56.161 56.287 -0.098 0.000 0.987 355 K CB 0.173 32.551 32.500 -0.203 0.000 0.779 355 K HN 0.044 nan 8.250 nan 0.000 0.484 356 F N 1.533 121.514 119.950 0.052 0.000 2.456 356 F HA 0.191 4.718 4.527 0.000 0.000 0.358 356 F C 1.437 177.260 175.800 0.038 0.000 1.095 356 F CA -0.659 57.366 58.000 0.041 0.000 1.216 356 F CB 0.619 39.647 39.000 0.047 0.000 1.125 356 F HN -0.050 nan 8.300 nan 0.000 0.549 357 G N 3.261 112.163 108.800 0.169 0.000 2.572 357 G HA2 0.282 4.242 3.960 0.000 0.000 0.261 357 G HA3 0.282 4.242 3.960 0.000 0.000 0.261 357 G C -1.588 173.391 174.900 0.132 0.000 1.197 357 G CA -1.103 44.067 45.100 0.117 0.000 0.870 357 G HN 0.475 nan 8.290 nan 0.000 0.548 358 P HA -0.028 nan 4.420 nan 0.000 0.222 358 P C 0.780 178.132 177.300 0.087 0.000 1.147 358 P CA 1.128 64.281 63.100 0.088 0.000 0.790 358 P CB 0.365 32.105 31.700 0.068 0.000 0.780 359 K N -0.668 119.783 120.400 0.086 0.000 2.440 359 K HA 0.087 4.407 4.320 0.000 0.000 0.206 359 K C 0.692 177.350 176.600 0.097 0.000 1.025 359 K CA -0.160 56.179 56.287 0.087 0.000 1.135 359 K CB 0.192 32.736 32.500 0.074 0.000 0.856 359 K HN -0.111 nan 8.250 nan 0.000 0.502 360 D N 1.667 122.135 120.400 0.114 0.000 2.218 360 D HA -0.147 4.493 4.640 0.000 0.000 0.204 360 D C 1.147 177.509 176.300 0.103 0.000 0.976 360 D CA 1.083 55.156 54.000 0.122 0.000 0.853 360 D CB 0.044 40.967 40.800 0.205 0.000 0.939 360 D HN 0.310 nan 8.370 nan 0.000 0.481 361 N N 0.004 118.772 118.700 0.113 0.000 2.251 361 N HA -0.060 4.680 4.740 0.000 0.000 0.217 361 N C -0.693 174.935 175.510 0.197 0.000 1.124 361 N CA 0.000 53.135 53.050 0.141 0.000 0.843 361 N CB 0.405 38.981 38.487 0.149 0.000 1.024 361 N HN -0.121 nan 8.380 nan 0.000 0.501 362 D N 0.762 121.255 120.400 0.154 0.000 2.438 362 D HA 0.218 4.858 4.640 0.000 0.000 0.257 362 D C 0.539 176.931 176.300 0.152 0.000 1.148 362 D CA -0.562 53.536 54.000 0.163 0.000 0.902 362 D CB 0.797 41.671 40.800 0.123 0.000 1.062 362 D HN -0.097 nan 8.370 nan 0.000 0.518 363 L N 3.260 124.604 121.223 0.201 0.000 2.376 363 L HA 0.084 4.424 4.340 0.000 0.000 0.219 363 L C 2.166 179.174 176.870 0.230 0.000 1.133 363 L CA 0.755 55.688 54.840 0.155 0.000 0.816 363 L CB -0.236 41.958 42.059 0.226 0.000 0.933 363 L HN 0.543 nan 8.230 nan 0.000 0.449 364 I N -1.239 119.479 120.570 0.246 0.000 2.286 364 I HA -0.244 3.926 4.170 0.000 0.000 0.245 364 I C 1.798 178.022 176.117 0.180 0.000 1.104 364 I CA 1.368 62.810 61.300 0.237 0.000 1.397 364 I CB -0.059 38.037 38.000 0.160 0.000 1.072 364 I HN 0.200 nan 8.210 nan 0.000 0.417 365 L N 0.583 121.886 121.223 0.134 0.000 2.638 365 L HA 0.058 4.398 4.340 0.000 0.000 0.232 365 L C 1.810 178.736 176.870 0.093 0.000 1.099 365 L CA 0.060 54.962 54.840 0.104 0.000 0.883 365 L CB -0.449 41.658 42.059 0.081 0.000 1.136 365 L HN 0.314 nan 8.230 nan 0.000 0.492 366 N N -0.264 118.493 118.700 0.096 0.000 2.520 366 N HA -0.257 4.483 4.740 0.000 0.000 0.185 366 N C 1.077 176.665 175.510 0.130 0.000 1.068 366 N CA 1.219 54.322 53.050 0.089 0.000 0.911 366 N CB -0.210 38.323 38.487 0.076 0.000 0.961 366 N HN 0.398 nan 8.380 nan 0.000 0.446 367 Y N -0.163 120.116 120.300 -0.035 0.000 2.626 367 Y HA 0.549 5.099 4.550 0.000 0.000 0.248 367 Y C 0.201 176.101 175.900 -0.000 0.000 1.147 367 Y CA -0.794 57.282 58.100 -0.041 0.000 1.219 367 Y CB 0.294 38.692 38.460 -0.104 0.000 1.279 367 Y HN 0.173 nan 8.280 nan 0.000 0.541 368 A N 1.252 124.124 122.820 0.086 0.000 2.450 368 A HA 0.324 4.644 4.320 0.000 0.000 0.255 368 A C 0.615 178.185 177.584 -0.023 0.000 1.096 368 A CA -0.080 51.994 52.037 0.062 0.000 0.778 368 A CB 0.473 19.519 19.000 0.077 0.000 1.031 368 A HN 0.333 nan 8.150 nan 0.000 0.494 369 K N 1.171 121.553 120.400 -0.030 0.000 2.313 369 K HA 0.097 4.417 4.320 0.000 0.000 0.215 369 K C 0.188 176.774 176.600 -0.022 0.000 1.109 369 K CA 0.837 57.089 56.287 -0.059 0.000 0.895 369 K CB -0.001 32.445 32.500 -0.090 0.000 1.234 369 K HN 0.703 nan 8.250 nan 0.000 0.463 370 D N 0.078 120.477 120.400 -0.003 0.000 2.392 370 D HA 0.175 4.815 4.640 0.000 0.000 0.206 370 D C 0.913 177.221 176.300 0.015 0.000 1.046 370 D CA 0.465 54.467 54.000 0.004 0.000 0.865 370 D CB 1.402 42.207 40.800 0.007 0.000 0.969 370 D HN 0.268 nan 8.370 nan 0.000 0.509 371 G N -0.130 108.686 108.800 0.027 0.000 2.490 371 G HA2 0.458 4.418 3.960 0.000 0.000 0.308 371 G HA3 0.458 4.418 3.960 0.000 0.000 0.308 371 G C -1.565 173.365 174.900 0.050 0.000 1.286 371 G CA -0.817 44.302 45.100 0.032 0.000 0.825 371 G HN -0.010 nan 8.290 nan 0.000 0.479 372 L N 1.969 123.221 121.223 0.049 0.000 2.399 372 L HA 0.433 4.773 4.340 0.000 0.000 0.266 372 L C -1.633 175.283 176.870 0.077 0.000 1.114 372 L CA -1.658 53.222 54.840 0.066 0.000 0.804 372 L CB 1.567 43.655 42.059 0.048 0.000 1.146 372 L HN 0.322 nan 8.230 nan 0.000 0.451 373 P HA 0.145 nan 4.420 nan 0.000 0.274 373 P C -0.860 176.450 177.300 0.016 0.000 1.237 373 P CA -0.366 62.798 63.100 0.107 0.000 0.793 373 P CB 0.864 32.695 31.700 0.218 0.000 0.977 374 I N 0.620 121.175 120.570 -0.026 0.000 2.440 374 I HA 0.613 4.784 4.170 0.000 0.000 0.294 374 I C 1.254 177.302 176.117 -0.114 0.000 0.995 374 I CA 0.387 61.655 61.300 -0.053 0.000 1.306 374 I CB -0.005 37.969 38.000 -0.043 0.000 1.407 374 I HN 0.759 nan 8.210 nan 0.000 0.501 375 G N 5.749 114.488 108.800 -0.103 0.000 2.359 375 G HA2 -0.011 3.949 3.960 0.000 0.000 0.303 375 G HA3 -0.011 3.949 3.960 0.000 0.000 0.303 375 G C -1.233 173.596 174.900 -0.118 0.000 1.293 375 G CA -0.970 44.048 45.100 -0.137 0.000 0.964 375 G HN 0.489 nan 8.290 nan 0.000 0.531 376 E N 0.774 120.891 120.200 -0.138 0.000 2.129 376 E HA 0.321 4.671 4.350 0.000 0.000 0.283 376 E C 0.384 176.919 176.600 -0.108 0.000 1.080 376 E CA -0.265 56.062 56.400 -0.122 0.000 0.867 376 E CB 0.797 30.411 29.700 -0.142 0.000 1.056 376 E HN 0.377 nan 8.360 nan 0.000 0.404 377 R N 2.005 122.455 120.500 -0.084 0.000 2.421 377 R HA 0.144 4.484 4.340 0.000 0.000 0.305 377 R C -0.137 176.118 176.300 -0.074 0.000 1.039 377 R CA -0.121 55.944 56.100 -0.058 0.000 1.003 377 R CB 0.227 30.498 30.300 -0.048 0.000 0.959 377 R HN 0.320 nan 8.270 nan 0.000 0.427 378 V N 0.905 120.799 119.914 -0.034 0.000 2.971 378 V HA 0.581 4.701 4.120 0.000 0.000 0.309 378 V C -0.357 175.726 176.094 -0.018 0.000 1.130 378 V CA -1.103 61.185 62.300 -0.019 0.000 0.964 378 V CB 2.106 33.982 31.823 0.089 0.000 1.029 378 V HN 0.566 nan 8.190 nan 0.000 0.427 379 I N 2.981 123.517 120.570 -0.057 0.000 2.412 379 I HA 0.665 4.835 4.170 0.000 0.000 0.296 379 I C -0.653 175.374 176.117 -0.150 0.000 0.987 379 I CA -0.950 60.271 61.300 -0.132 0.000 1.180 379 I CB 2.075 39.980 38.000 -0.158 0.000 1.340 379 I HN 0.497 nan 8.210 nan 0.000 0.455 380 V N 5.855 125.549 119.914 -0.367 0.000 2.540 380 V HA 0.512 4.632 4.120 0.000 0.000 0.302 380 V C -0.646 175.265 176.094 -0.306 0.000 1.035 380 V CA -0.517 61.596 62.300 -0.312 0.000 0.873 380 V CB 1.655 33.156 31.823 -0.536 0.000 0.992 380 V HN 0.929 nan 8.190 nan 0.000 0.428 381 H N 1.738 120.543 119.070 -0.442 0.000 2.990 381 H HA 0.965 5.521 4.556 0.000 0.000 0.343 381 H C -0.256 174.547 175.328 -0.876 0.000 1.270 381 H CA -0.465 55.073 56.048 -0.851 0.000 1.118 381 H CB 2.436 31.854 29.762 -0.572 0.000 1.861 381 H HN 0.998 nan 8.280 nan 0.000 0.544 382 G N -0.318 107.593 108.800 -1.482 0.000 2.323 382 G HA2 0.291 4.251 3.960 0.000 0.000 0.291 382 G HA3 0.291 4.251 3.960 0.000 0.000 0.291 382 G C -2.424 171.994 174.900 -0.804 0.000 1.278 382 G CA -1.054 43.519 45.100 -0.880 0.000 0.860 382 G HN 0.506 nan 8.290 nan 0.000 0.504 383 Y N -1.106 119.132 120.300 -0.103 0.000 2.499 383 Y HA 0.631 5.181 4.550 0.000 0.000 0.347 383 Y C 0.157 176.080 175.900 0.038 0.000 0.987 383 Y CA -0.866 57.257 58.100 0.038 0.000 1.044 383 Y CB 2.684 41.154 38.460 0.016 0.000 1.245 383 Y HN 0.350 nan 8.280 nan 0.000 0.461 384 V N 4.259 124.301 119.914 0.214 0.000 2.398 384 V HA 0.616 4.736 4.120 0.000 0.000 0.286 384 V C -0.239 175.918 176.094 0.106 0.000 1.026 384 V CA -0.919 61.438 62.300 0.094 0.000 0.868 384 V CB 1.260 33.118 31.823 0.058 0.000 0.982 384 V HN 0.749 nan 8.190 nan 0.000 0.443 385 R N 2.062 122.596 120.500 0.057 0.000 2.888 385 R HA 0.591 4.931 4.340 0.000 0.000 0.264 385 R C -1.251 175.066 176.300 0.029 0.000 1.045 385 R CA -0.968 55.163 56.100 0.051 0.000 0.962 385 R CB 1.937 32.253 30.300 0.026 0.000 1.210 385 R HN 0.857 nan 8.270 nan 0.000 0.479 386 D N -0.722 119.701 120.400 0.037 0.000 2.478 386 D HA -0.046 4.594 4.640 0.000 0.000 0.263 386 D C 0.722 176.986 176.300 -0.060 0.000 1.153 386 D CA -0.609 53.401 54.000 0.017 0.000 1.038 386 D CB 0.516 41.359 40.800 0.072 0.000 1.120 386 D HN 0.584 nan 8.370 nan 0.000 0.564 387 Q N -0.661 119.019 119.800 -0.200 0.000 2.364 387 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 387 Q C 0.555 176.286 176.000 -0.448 0.000 0.977 387 Q CA 1.085 56.672 55.803 -0.359 0.000 0.885 387 Q CB -0.479 27.965 28.738 -0.489 0.000 0.941 387 Q HN 0.551 nan 8.270 nan 0.000 0.464 388 F N 0.153 120.137 119.950 0.056 0.000 2.660 388 F HA 0.399 4.926 4.527 0.000 0.000 0.302 388 F C 1.362 177.190 175.800 0.047 0.000 1.103 388 F CA 0.172 58.207 58.000 0.058 0.000 1.340 388 F CB 0.913 39.962 39.000 0.082 0.000 1.048 388 F HN 0.265 nan 8.300 nan 0.000 0.551 389 G N 0.922 109.792 108.800 0.116 0.000 2.176 389 G HA2 -0.292 3.668 3.960 0.000 0.000 0.253 389 G HA3 -0.292 3.668 3.960 0.000 0.000 0.253 389 G C 0.338 175.288 174.900 0.084 0.000 0.979 389 G CA -0.537 44.610 45.100 0.077 0.000 0.641 389 G HN 0.350 nan 8.290 nan 0.000 0.530 390 R N 1.420 121.993 120.500 0.121 0.000 2.490 390 R HA 0.444 4.784 4.340 0.000 0.000 0.280 390 R C -2.171 174.180 176.300 0.086 0.000 1.077 390 R CA -1.429 54.736 56.100 0.108 0.000 1.065 390 R CB 0.670 31.049 30.300 0.131 0.000 1.003 390 R HN 0.178 nan 8.270 nan 0.000 0.470 391 P HA 0.010 nan 4.420 nan 0.000 0.271 391 P C -0.571 176.786 177.300 0.096 0.000 1.218 391 P CA -0.150 63.012 63.100 0.103 0.000 0.780 391 P CB 0.758 32.529 31.700 0.118 0.000 0.901 392 V N 4.034 124.010 119.914 0.103 0.000 2.311 392 V HA 0.205 4.325 4.120 0.000 0.000 0.275 392 V C 0.636 176.790 176.094 0.101 0.000 1.022 392 V CA -0.382 61.971 62.300 0.088 0.000 0.830 392 V CB 0.481 32.350 31.823 0.076 0.000 1.012 392 V HN 0.434 nan 8.190 nan 0.000 0.452 393 K N 4.247 124.706 120.400 0.098 0.000 2.172 393 K HA 0.431 4.751 4.320 0.000 0.000 0.276 393 K C 0.321 176.988 176.600 0.112 0.000 1.013 393 K CA -0.596 55.755 56.287 0.106 0.000 0.913 393 K CB 0.555 33.117 32.500 0.104 0.000 1.055 393 K HN 0.621 nan 8.250 nan 0.000 0.461 394 N N -0.148 118.616 118.700 0.108 0.000 2.735 394 N HA -0.196 4.544 4.740 0.000 0.000 0.248 394 N C -0.871 174.720 175.510 0.136 0.000 1.083 394 N CA 1.003 54.125 53.050 0.119 0.000 0.703 394 N CB -1.217 37.361 38.487 0.152 0.000 1.005 394 N HN 0.749 nan 8.380 nan 0.000 0.550 395 A N 0.109 122.991 122.820 0.102 0.000 2.316 395 A HA 0.571 4.891 4.320 0.000 0.000 0.284 395 A C 0.438 178.066 177.584 0.073 0.000 1.115 395 A CA -0.518 51.580 52.037 0.102 0.000 0.812 395 A CB 0.770 19.811 19.000 0.069 0.000 1.064 395 A HN 0.283 nan 8.150 nan 0.000 0.489 396 L N 3.320 124.599 121.223 0.094 0.000 2.278 396 L HA 0.529 4.869 4.340 0.000 0.000 0.287 396 L C -0.650 176.209 176.870 -0.019 0.000 1.072 396 L CA 0.203 55.047 54.840 0.007 0.000 0.819 396 L CB 0.926 42.916 42.059 -0.115 0.000 1.176 396 L HN 0.345 nan 8.230 nan 0.000 0.435 397 V N 5.452 125.335 119.914 -0.050 0.000 2.384 397 V HA 0.486 4.606 4.120 0.000 0.000 0.287 397 V C -0.183 175.889 176.094 -0.035 0.000 1.020 397 V CA -0.651 61.616 62.300 -0.054 0.000 0.850 397 V CB 1.340 33.062 31.823 -0.168 0.000 0.987 397 V HN 0.765 nan 8.190 nan 0.000 0.436 398 E N 3.091 123.315 120.200 0.039 0.000 2.199 398 E HA 0.737 5.087 4.350 0.000 0.000 0.269 398 E C -0.979 175.726 176.600 0.175 0.000 0.899 398 E CA -0.670 55.774 56.400 0.073 0.000 0.772 398 E CB 2.746 32.495 29.700 0.082 0.000 1.155 398 E HN 0.612 nan 8.360 nan 0.000 0.408 399 V N -0.379 119.602 119.914 0.113 0.000 3.040 399 V HA 0.874 4.994 4.120 0.000 0.000 0.312 399 V C -1.502 174.781 176.094 0.314 0.000 1.115 399 V CA -0.891 61.473 62.300 0.107 0.000 0.998 399 V CB 1.074 32.712 31.823 -0.309 0.000 1.042 399 V HN 0.889 nan 8.190 nan 0.000 0.433 400 W N 2.527 123.830 121.300 0.006 0.000 3.137 400 W HA 0.866 5.527 4.660 0.001 0.000 0.324 400 W C -1.192 175.414 176.519 0.145 0.000 1.253 400 W CA -0.323 57.043 57.345 0.036 0.000 1.183 400 W CB 1.124 30.587 29.460 0.004 0.000 1.424 400 W HN 1.097 nan 8.180 nan 0.000 0.566 401 Q N 1.412 121.377 119.800 0.274 0.000 2.804 401 Q HA 0.724 5.065 4.340 0.000 0.000 0.302 401 Q C -1.362 174.613 176.000 -0.041 0.000 0.885 401 Q CA -1.141 54.719 55.803 0.095 0.000 0.759 401 Q CB 1.256 29.989 28.738 -0.009 0.000 1.465 401 Q HN 1.013 nan 8.270 nan 0.000 0.432 402 A N 0.683 123.169 122.820 -0.558 0.000 2.259 402 A HA 0.466 4.787 4.320 0.000 0.000 0.278 402 A C -0.073 177.381 177.584 -0.216 0.000 1.107 402 A CA -0.043 51.548 52.037 -0.742 0.000 0.828 402 A CB -0.063 18.334 19.000 -1.005 0.000 1.111 402 A HN 0.847 nan 8.150 nan 0.000 0.498 403 N N -0.945 117.642 118.700 -0.188 0.000 2.443 403 N HA 0.420 5.160 4.740 0.000 0.000 0.294 403 N C 0.970 176.282 175.510 -0.330 0.000 1.289 403 N CA -0.094 52.737 53.050 -0.364 0.000 0.966 403 N CB 0.783 39.143 38.487 -0.212 0.000 1.122 403 N HN 0.497 nan 8.380 nan 0.000 0.569 404 A N -0.231 122.375 122.820 -0.357 0.000 2.070 404 A HA -0.076 4.244 4.320 0.000 0.000 0.220 404 A C 1.858 179.379 177.584 -0.104 0.000 1.159 404 A CA 1.159 53.059 52.037 -0.229 0.000 0.656 404 A CB -0.743 18.128 19.000 -0.215 0.000 0.800 404 A HN 0.639 nan 8.150 nan 0.000 0.453 405 S N -1.743 113.918 115.700 -0.064 0.000 2.558 405 S HA 0.359 4.830 4.470 0.000 0.000 0.217 405 S C 1.387 176.089 174.600 0.169 0.000 0.975 405 S CA 0.696 58.917 58.200 0.036 0.000 0.912 405 S CB 0.170 63.372 63.200 0.004 0.000 0.776 405 S HN 1.599 nan 8.310 nan 0.000 0.526 406 G N 1.818 110.668 108.800 0.083 0.000 2.132 406 G HA2 -0.253 3.707 3.960 0.000 0.000 0.234 406 G HA3 -0.253 3.707 3.960 0.000 0.000 0.234 406 G C 0.015 174.941 174.900 0.044 0.000 0.989 406 G CA -0.120 45.073 45.100 0.155 0.000 0.676 406 G HN 0.438 nan 8.290 nan 0.000 0.522 407 R N -0.015 120.483 120.500 -0.004 0.000 2.294 407 R HA 0.672 5.012 4.340 0.000 0.000 0.319 407 R C -0.480 175.763 176.300 -0.096 0.000 0.984 407 R CA -0.913 55.198 56.100 0.019 0.000 0.861 407 R CB 0.214 30.546 30.300 0.053 0.000 1.104 407 R HN 0.161 nan 8.270 nan 0.000 0.451 408 Y N 2.397 122.678 120.300 -0.032 0.000 2.310 408 Y HA 0.330 4.880 4.550 0.000 0.000 0.326 408 Y C 0.844 176.771 175.900 0.045 0.000 1.151 408 Y CA -0.347 57.755 58.100 0.003 0.000 1.195 408 Y CB 1.206 39.637 38.460 -0.048 0.000 1.210 408 Y HN 0.388 nan 8.280 nan 0.000 0.483 409 R N 4.188 124.812 120.500 0.208 0.000 2.891 409 R HA 0.133 4.473 4.340 0.000 0.000 0.248 409 R C -1.310 175.064 176.300 0.124 0.000 1.439 409 R CA 0.081 56.239 56.100 0.098 0.000 1.288 409 R CB -0.478 29.803 30.300 -0.030 0.000 1.212 409 R HN 0.710 nan 8.270 nan 0.000 0.605 410 H N 3.089 122.180 119.070 0.035 0.000 2.974 410 H HA 0.231 4.787 4.556 0.000 0.000 0.366 410 H C -2.245 173.077 175.328 -0.010 0.000 1.155 410 H CA -1.831 54.211 56.048 -0.011 0.000 1.186 410 H CB 2.603 32.340 29.762 -0.042 0.000 1.799 410 H HN 0.232 nan 8.280 nan 0.000 0.541 411 P HA -0.096 nan 4.420 nan 0.000 0.216 411 P C 0.711 178.091 177.300 0.134 0.000 1.150 411 P CA 0.989 64.093 63.100 0.006 0.000 0.837 411 P CB 0.457 32.098 31.700 -0.098 0.000 0.786 412 N N -0.701 118.195 118.700 0.327 0.000 2.461 412 N HA -0.039 4.701 4.740 0.000 0.000 0.188 412 N C 0.010 175.569 175.510 0.082 0.000 1.134 412 N CA 0.583 53.735 53.050 0.169 0.000 0.878 412 N CB -0.478 38.082 38.487 0.121 0.000 0.972 412 N HN 0.180 nan 8.380 nan 0.000 0.456 413 D N 0.734 121.199 120.400 0.109 0.000 2.373 413 D HA 0.162 4.802 4.640 0.000 0.000 0.227 413 D C 0.052 176.411 176.300 0.098 0.000 1.091 413 D CA -0.188 53.860 54.000 0.080 0.000 0.840 413 D CB 0.711 41.578 40.800 0.113 0.000 1.060 413 D HN -0.167 nan 8.370 nan 0.000 0.502 414 Q N 2.926 122.785 119.800 0.098 0.000 2.172 414 Q HA 0.026 4.366 4.340 0.000 0.000 0.217 414 Q C -0.379 175.702 176.000 0.135 0.000 0.832 414 Q CA -0.572 55.287 55.803 0.093 0.000 1.010 414 Q CB -0.049 28.731 28.738 0.070 0.000 1.133 414 Q HN 0.552 nan 8.270 nan 0.000 0.489 415 Y N 0.912 121.220 120.300 0.013 0.000 2.578 415 Y HA -0.071 4.480 4.550 0.001 0.000 0.339 415 Y C 1.348 177.262 175.900 0.023 0.000 1.231 415 Y CA -0.153 57.954 58.100 0.012 0.000 1.461 415 Y CB 0.498 38.957 38.460 -0.001 0.000 1.323 415 Y HN 0.159 nan 8.280 nan 0.000 0.590 416 I N 3.589 123.903 120.570 -0.428 0.000 2.916 416 I HA 0.007 4.177 4.170 0.000 0.000 0.267 416 I C 1.124 176.865 176.117 -0.626 0.000 1.263 416 I CA 0.707 61.749 61.300 -0.430 0.000 1.471 416 I CB -0.698 37.169 38.000 -0.222 0.000 1.089 416 I HN 0.853 nan 8.210 nan 0.000 0.468 417 G N 1.409 109.434 108.800 -1.293 0.000 2.321 417 G HA2 0.266 4.226 3.960 0.000 0.000 0.237 417 G HA3 0.266 4.226 3.960 0.000 0.000 0.237 417 G C 0.110 174.852 174.900 -0.263 0.000 1.282 417 G CA 0.151 44.873 45.100 -0.630 0.000 0.886 417 G HN 0.494 nan 8.290 nan 0.000 0.528 418 A N 3.313 126.048 122.820 -0.141 0.000 2.462 418 A HA 0.512 4.833 4.320 0.000 0.000 0.243 418 A C 0.632 178.195 177.584 -0.034 0.000 1.076 418 A CA -0.286 51.706 52.037 -0.075 0.000 0.773 418 A CB 0.373 19.344 19.000 -0.050 0.000 1.010 418 A HN 0.624 nan 8.150 nan 0.000 0.493 419 M N 1.664 121.259 119.600 -0.008 0.000 2.240 419 M HA 0.190 4.671 4.480 0.000 0.000 0.333 419 M C -0.175 176.149 176.300 0.041 0.000 1.110 419 M CA -0.467 54.850 55.300 0.028 0.000 1.173 419 M CB 0.540 33.163 32.600 0.039 0.000 1.458 419 M HN 0.722 nan 8.290 nan 0.000 0.458 420 D N 4.431 124.878 120.400 0.079 0.000 2.440 420 D HA 0.359 5.000 4.640 0.000 0.000 0.239 420 D C -1.904 174.490 176.300 0.156 0.000 1.084 420 D CA -1.695 52.364 54.000 0.098 0.000 0.843 420 D CB 1.731 42.590 40.800 0.098 0.000 1.097 420 D HN 0.287 nan 8.370 nan 0.000 0.531 421 P HA -0.072 nan 4.420 nan 0.000 0.225 421 P C 0.057 177.489 177.300 0.220 0.000 1.148 421 P CA 0.763 63.958 63.100 0.158 0.000 0.779 421 P CB 0.346 32.102 31.700 0.093 0.000 0.780 422 N N -1.825 117.009 118.700 0.224 0.000 2.214 422 N HA 0.172 4.912 4.740 0.000 0.000 0.214 422 N C -0.564 175.174 175.510 0.380 0.000 1.132 422 N CA -0.297 52.905 53.050 0.253 0.000 0.856 422 N CB 0.041 38.625 38.487 0.161 0.000 1.020 422 N HN 0.090 nan 8.380 nan 0.000 0.509 423 F N -0.692 119.376 119.950 0.197 0.000 2.529 423 F HA 0.559 5.086 4.527 0.000 0.000 0.320 423 F C 0.961 176.676 175.800 -0.142 0.000 1.118 423 F CA -0.837 57.212 58.000 0.082 0.000 0.915 423 F CB 1.577 40.587 39.000 0.018 0.000 1.161 423 F HN -0.095 nan 8.300 nan 0.000 0.445 424 G N 1.609 109.822 108.800 -0.979 0.000 2.662 424 G HA2 0.363 4.323 3.960 0.000 0.000 0.207 424 G HA3 0.363 4.323 3.960 0.000 0.000 0.207 424 G C 0.990 175.385 174.900 -0.842 0.000 1.154 424 G CA 0.271 44.675 45.100 -1.160 0.000 0.837 424 G HN 1.648 nan 8.290 nan 0.000 0.580 425 G N -1.349 106.758 108.800 -1.155 0.000 2.144 425 G HA2 -0.119 3.842 3.960 0.000 0.000 0.218 425 G HA3 -0.119 3.842 3.960 0.000 0.000 0.218 425 G C 0.267 175.079 174.900 -0.146 0.000 0.988 425 G CA 0.455 45.222 45.100 -0.554 0.000 0.659 425 G HN 1.590 nan 8.290 nan 0.000 0.522 426 C N -1.029 118.163 119.300 -0.180 0.000 2.898 426 C HA 1.077 5.537 4.460 0.000 0.000 0.304 426 C C 0.613 175.573 174.990 -0.050 0.000 1.237 426 C CA -0.068 58.933 59.018 -0.029 0.000 1.529 426 C CB 1.683 29.413 27.740 -0.017 0.000 2.021 426 C HN 1.808 nan 8.230 nan 0.000 0.474 427 G N 1.302 110.083 108.800 -0.033 0.000 2.649 427 G HA2 0.939 4.899 3.960 0.000 0.000 0.290 427 G HA3 0.939 4.899 3.960 0.000 0.000 0.290 427 G C -1.654 173.222 174.900 -0.041 0.000 1.426 427 G CA -0.879 44.197 45.100 -0.041 0.000 0.794 427 G HN 1.327 nan 8.290 nan 0.000 0.483 428 R N -1.496 119.003 120.500 -0.001 0.000 2.712 428 R HA 0.804 5.144 4.340 0.000 0.000 0.272 428 R C -0.889 175.409 176.300 -0.003 0.000 1.032 428 R CA -1.000 55.111 56.100 0.020 0.000 0.874 428 R CB 1.718 32.102 30.300 0.140 0.000 1.256 428 R HN 1.164 nan 8.270 nan 0.000 0.468 429 M N 0.309 119.846 119.600 -0.106 0.000 2.853 429 M HA 0.400 4.880 4.480 0.000 0.000 0.273 429 M C -2.070 174.047 176.300 -0.305 0.000 1.128 429 M CA -1.017 54.139 55.300 -0.241 0.000 0.814 429 M CB 1.767 34.331 32.600 -0.060 0.000 1.667 429 M HN 0.574 nan 8.290 nan 0.000 0.519 430 L N 1.924 122.932 121.223 -0.359 0.000 2.325 430 L HA 0.612 4.952 4.340 0.000 0.000 0.278 430 L C 0.602 177.436 176.870 -0.059 0.000 1.023 430 L CA -0.781 53.935 54.840 -0.206 0.000 0.811 430 L CB 2.228 44.150 42.059 -0.229 0.000 1.249 430 L HN 0.949 nan 8.230 nan 0.000 0.431 431 T N -2.199 112.361 114.554 0.010 0.000 2.860 431 T HA 0.207 4.557 4.350 0.000 0.000 0.299 431 T C -0.168 174.580 174.700 0.081 0.000 1.045 431 T CA -0.937 61.203 62.100 0.067 0.000 1.071 431 T CB 1.087 70.011 68.868 0.094 0.000 0.985 431 T HN 0.626 nan 8.240 nan 0.000 0.537 432 D N 0.185 120.656 120.400 0.118 0.000 2.507 432 D HA 0.169 4.809 4.640 0.000 0.000 0.280 432 D C 0.596 176.972 176.300 0.125 0.000 1.219 432 D CA -0.781 53.290 54.000 0.119 0.000 1.085 432 D CB 0.018 40.903 40.800 0.140 0.000 1.134 432 D HN 0.451 nan 8.370 nan 0.000 0.583 433 D N -1.128 119.339 120.400 0.113 0.000 2.350 433 D HA -0.077 4.563 4.640 0.000 0.000 0.216 433 D C 0.554 176.929 176.300 0.124 0.000 0.968 433 D CA 0.573 54.637 54.000 0.107 0.000 0.894 433 D CB -0.092 40.759 40.800 0.086 0.000 0.909 433 D HN 0.320 nan 8.370 nan 0.000 0.520 434 N N -0.162 118.633 118.700 0.159 0.000 2.270 434 N HA 0.078 4.819 4.740 0.000 0.000 0.198 434 N C 1.281 176.968 175.510 0.296 0.000 1.117 434 N CA 0.489 53.661 53.050 0.204 0.000 0.845 434 N CB 1.301 39.924 38.487 0.226 0.000 0.980 434 N HN 0.172 nan 8.380 nan 0.000 0.486 435 G N 0.811 109.755 108.800 0.241 0.000 2.148 435 G HA2 -0.322 3.638 3.960 0.000 0.000 0.254 435 G HA3 -0.322 3.638 3.960 0.000 0.000 0.254 435 G C -0.156 174.894 174.900 0.250 0.000 0.981 435 G CA 0.092 45.337 45.100 0.241 0.000 0.670 435 G HN 0.461 nan 8.290 nan 0.000 0.528 436 Y N 1.260 121.568 120.300 0.013 0.000 2.309 436 Y HA 0.563 5.113 4.550 -0.000 0.000 0.327 436 Y C 0.397 176.237 175.900 -0.099 0.000 1.172 436 Y CA -0.817 57.101 58.100 -0.304 0.000 1.280 436 Y CB 0.387 38.629 38.460 -0.363 0.000 1.234 436 Y HN 0.517 nan 8.280 nan 0.000 0.512 437 Y N 3.263 123.083 120.300 -0.800 0.000 2.581 437 Y HA 0.760 5.310 4.550 -0.000 0.000 0.345 437 Y C -2.026 173.439 175.900 -0.726 0.000 1.036 437 Y CA -1.671 56.111 58.100 -0.530 0.000 1.042 437 Y CB 1.324 39.644 38.460 -0.233 0.000 1.289 437 Y HN 0.526 nan 8.280 nan 0.000 0.471 438 V N 4.604 124.348 119.914 -0.284 0.000 2.817 438 V HA 0.757 4.877 4.120 0.000 0.000 0.303 438 V C -1.929 174.277 176.094 0.186 0.000 1.151 438 V CA -0.870 61.305 62.300 -0.209 0.000 0.929 438 V CB 1.575 33.276 31.823 -0.204 0.000 1.030 438 V HN 1.029 nan 8.190 nan 0.000 0.427 439 F N 4.101 124.090 119.950 0.064 0.000 2.664 439 F HA 0.876 5.403 4.527 0.000 0.000 0.317 439 F C -0.860 175.002 175.800 0.105 0.000 1.108 439 F CA -1.141 56.922 58.000 0.104 0.000 0.957 439 F CB 1.690 40.782 39.000 0.153 0.000 1.365 439 F HN 0.662 nan 8.300 nan 0.000 0.475 440 R N 0.965 121.631 120.500 0.276 0.000 2.750 440 R HA 0.767 5.107 4.340 0.000 0.000 0.281 440 R C -1.478 174.994 176.300 0.287 0.000 0.972 440 R CA -0.190 55.991 56.100 0.135 0.000 0.912 440 R CB 2.257 32.623 30.300 0.110 0.000 1.187 440 R HN 1.107 nan 8.270 nan 0.000 0.464 441 T N 2.382 117.069 114.554 0.222 0.000 2.648 441 T HA 0.436 4.786 4.350 0.000 0.000 0.304 441 T C -1.588 173.212 174.700 0.166 0.000 1.312 441 T CA -0.635 61.652 62.100 0.311 0.000 1.023 441 T CB 0.941 70.088 68.868 0.464 0.000 1.612 441 T HN 0.343 nan 8.240 nan 0.000 0.487 442 I N 2.697 123.335 120.570 0.115 0.000 2.359 442 I HA 0.408 4.578 4.170 0.000 0.000 0.294 442 I C 0.466 176.481 176.117 -0.171 0.000 0.987 442 I CA -0.720 60.503 61.300 -0.129 0.000 1.225 442 I CB 1.430 39.163 38.000 -0.445 0.000 1.366 442 I HN 0.688 nan 8.210 nan 0.000 0.466 443 K N 8.351 128.621 120.400 -0.218 0.000 2.451 443 K HA 0.163 4.484 4.320 0.000 0.000 0.280 443 K C -2.264 174.133 176.600 -0.337 0.000 1.020 443 K CA -0.883 55.191 56.287 -0.355 0.000 1.008 443 K CB 0.523 32.732 32.500 -0.486 0.000 0.917 443 K HN 0.305 nan 8.250 nan 0.000 0.478 444 P HA 0.124 nan 4.420 nan 0.000 0.277 444 P C -0.388 176.797 177.300 -0.192 0.000 1.240 444 P CA -0.448 62.505 63.100 -0.245 0.000 0.798 444 P CB 1.161 32.730 31.700 -0.220 0.000 0.979 445 G N 1.956 110.691 108.800 -0.108 0.000 2.476 445 G HA2 0.488 4.448 3.960 0.000 0.000 0.286 445 G HA3 0.488 4.448 3.960 0.000 0.000 0.286 445 G C -2.648 172.321 174.900 0.116 0.000 1.177 445 G CA -1.491 43.610 45.100 0.001 0.000 0.870 445 G HN 0.299 nan 8.290 nan 0.000 0.528 446 P HA 0.302 nan 4.420 nan 0.000 0.272 446 P C -1.134 176.413 177.300 0.411 0.000 1.254 446 P CA 0.132 63.371 63.100 0.231 0.000 0.795 446 P CB 0.340 32.198 31.700 0.263 0.000 1.022 447 Y N -3.879 116.581 120.300 0.266 0.000 2.641 447 Y HA 0.671 5.222 4.550 0.001 0.000 0.333 447 Y C -3.257 172.461 175.900 -0.303 0.000 1.174 447 Y CA -3.054 55.023 58.100 -0.039 0.000 1.057 447 Y CB 0.314 38.696 38.460 -0.130 0.000 1.322 447 Y HN 0.166 nan 8.280 nan 0.000 0.457 448 P HA 0.345 nan 4.420 nan 0.000 0.287 448 P C -1.337 175.867 177.300 -0.159 0.000 1.270 448 P CA 0.028 62.494 63.100 -1.057 0.000 0.844 448 P CB 1.823 32.403 31.700 -1.867 0.000 1.068 449 W N 1.186 122.263 121.300 -0.372 0.000 3.074 449 W HA 0.508 5.168 4.660 -0.000 0.000 0.332 449 W C -1.508 174.934 176.519 -0.127 0.000 1.253 449 W CA -1.288 55.969 57.345 -0.147 0.000 1.180 449 W CB 0.711 30.174 29.460 0.006 0.000 1.445 449 W HN 0.325 nan 8.180 nan 0.000 0.573 450 R N 2.767 123.231 120.500 -0.060 0.000 2.287 450 R HA 0.196 4.536 4.340 0.000 0.000 0.327 450 R C -0.121 175.963 176.300 -0.359 0.000 1.109 450 R CA 0.320 56.282 56.100 -0.230 0.000 1.013 450 R CB 0.073 30.325 30.300 -0.080 0.000 1.126 450 R HN 0.602 nan 8.270 nan 0.000 0.503 451 N N 2.273 120.534 118.700 -0.733 0.000 3.048 451 N HA 0.172 4.912 4.740 0.000 0.000 0.225 451 N C -0.333 174.953 175.510 -0.373 0.000 1.103 451 N CA 0.176 52.845 53.050 -0.635 0.000 1.182 451 N CB 0.559 38.338 38.487 -1.181 0.000 1.553 451 N HN 0.297 nan 8.380 nan 0.000 0.584 452 R N 0.144 120.415 120.500 -0.382 0.000 2.546 452 R HA 0.257 4.597 4.340 0.000 0.000 0.266 452 R C 0.925 177.079 176.300 -0.243 0.000 1.086 452 R CA -0.525 55.441 56.100 -0.223 0.000 1.160 452 R CB 0.577 30.780 30.300 -0.161 0.000 1.138 452 R HN 0.324 nan 8.270 nan 0.000 0.567 453 I N 1.024 121.506 120.570 -0.146 0.000 2.394 453 I HA -0.191 3.980 4.170 0.000 0.000 0.251 453 I C 0.794 176.842 176.117 -0.115 0.000 1.136 453 I CA 1.552 62.779 61.300 -0.121 0.000 1.425 453 I CB -0.247 37.718 38.000 -0.059 0.000 1.079 453 I HN 0.451 nan 8.210 nan 0.000 0.425 454 N N 1.018 119.678 118.700 -0.067 0.000 2.635 454 N HA 0.079 4.820 4.740 0.000 0.000 0.307 454 N C -0.502 175.052 175.510 0.073 0.000 1.433 454 N CA -0.087 52.994 53.050 0.051 0.000 0.973 454 N CB -0.156 38.414 38.487 0.139 0.000 1.304 454 N HN 0.203 nan 8.380 nan 0.000 0.507 455 E N -0.300 119.772 120.200 -0.214 0.000 2.301 455 E HA 0.311 4.661 4.350 0.000 0.000 0.275 455 E C -1.227 175.273 176.600 -0.166 0.000 1.030 455 E CA -0.150 56.090 56.400 -0.266 0.000 0.852 455 E CB 0.639 29.791 29.700 -0.913 0.000 1.060 455 E HN 0.119 nan 8.360 nan 0.000 0.401 456 W N 3.759 125.126 121.300 0.111 0.000 2.900 456 W HA 0.399 5.059 4.660 0.000 0.000 0.336 456 W C -0.431 176.186 176.519 0.163 0.000 1.064 456 W CA -0.831 56.623 57.345 0.180 0.000 1.237 456 W CB 1.149 30.643 29.460 0.057 0.000 1.391 456 W HN 0.234 nan 8.180 nan 0.000 0.468 457 R N 2.916 123.488 120.500 0.120 0.000 2.490 457 R HA 0.370 4.711 4.340 0.000 0.000 0.280 457 R C -2.208 174.077 176.300 -0.024 0.000 1.077 457 R CA -2.187 53.800 56.100 -0.188 0.000 1.065 457 R CB -0.096 29.707 30.300 -0.830 0.000 1.003 457 R HN 0.106 nan 8.270 nan 0.000 0.470 458 P HA 0.085 nan 4.420 nan 0.000 0.274 458 P C -0.694 176.750 177.300 0.240 0.000 1.256 458 P CA -0.409 62.772 63.100 0.136 0.000 0.795 458 P CB 0.433 32.217 31.700 0.140 0.000 1.038 459 A N 1.891 124.837 122.820 0.211 0.000 2.540 459 A HA 0.334 4.654 4.320 0.000 0.000 0.239 459 A C 0.318 178.063 177.584 0.268 0.000 1.061 459 A CA 0.602 52.737 52.037 0.163 0.000 0.758 459 A CB -0.805 18.215 19.000 0.034 0.000 0.991 459 A HN 0.785 nan 8.150 nan 0.000 0.502 460 H N -0.246 118.788 119.070 -0.060 0.000 3.042 460 H HA 0.619 5.175 4.556 0.000 0.000 0.346 460 H C -1.875 173.149 175.328 -0.507 0.000 1.294 460 H CA -1.209 54.580 56.048 -0.431 0.000 1.141 460 H CB 0.867 30.185 29.762 -0.739 0.000 1.872 460 H HN 0.455 nan 8.280 nan 0.000 0.541 461 I N 2.515 122.537 120.570 -0.914 0.000 2.406 461 I HA 0.183 4.354 4.170 0.000 0.000 0.290 461 I C 0.008 175.586 176.117 -0.898 0.000 0.999 461 I CA -0.658 60.118 61.300 -0.874 0.000 1.124 461 I CB 1.544 38.944 38.000 -1.001 0.000 1.289 461 I HN 0.444 nan 8.210 nan 0.000 0.441 462 H N 6.490 125.074 119.070 -0.809 0.000 2.582 462 H HA 0.407 4.963 4.556 0.001 0.000 0.345 462 H C -0.861 173.961 175.328 -0.843 0.000 1.104 462 H CA 0.218 55.591 56.048 -1.126 0.000 1.390 462 H CB 1.335 29.643 29.762 -2.423 0.000 1.461 462 H HN 0.454 nan 8.280 nan 0.000 0.551 463 F N -0.439 119.200 119.950 -0.518 0.000 2.626 463 F HA 0.547 5.074 4.527 -0.000 0.000 0.311 463 F C -0.750 175.073 175.800 0.038 0.000 1.088 463 F CA -1.023 56.880 58.000 -0.161 0.000 0.949 463 F CB 1.821 40.797 39.000 -0.040 0.000 1.322 463 F HN 0.358 nan 8.300 nan 0.000 0.461 464 S N 1.936 117.815 115.700 0.298 0.000 2.541 464 S HA 0.837 5.307 4.470 0.000 0.000 0.280 464 S C -1.982 172.723 174.600 0.176 0.000 1.112 464 S CA -0.470 57.841 58.200 0.184 0.000 0.925 464 S CB 1.484 64.822 63.200 0.230 0.000 1.067 464 S HN 0.705 nan 8.310 nan 0.000 0.479 465 L N 4.239 125.527 121.223 0.108 0.000 2.381 465 L HA 0.655 4.995 4.340 0.000 0.000 0.274 465 L C -0.925 175.965 176.870 0.034 0.000 0.988 465 L CA -0.152 54.735 54.840 0.078 0.000 0.824 465 L CB 1.854 43.969 42.059 0.093 0.000 1.263 465 L HN 0.675 nan 8.230 nan 0.000 0.410 466 I N 2.771 123.378 120.570 0.063 0.000 2.389 466 I HA 0.724 4.895 4.170 0.000 0.000 0.288 466 I C 0.201 176.401 176.117 0.138 0.000 0.999 466 I CA -0.134 61.238 61.300 0.121 0.000 1.129 466 I CB 1.720 39.875 38.000 0.258 0.000 1.288 466 I HN 0.795 nan 8.210 nan 0.000 0.444 467 A N 4.776 127.651 122.820 0.091 0.000 3.474 467 A HA 0.400 4.721 4.320 0.000 0.000 0.187 467 A C 0.811 178.427 177.584 0.053 0.000 1.195 467 A CA -0.099 51.983 52.037 0.074 0.000 1.405 467 A CB 0.241 19.267 19.000 0.043 0.000 1.629 467 A HN 0.616 nan 8.150 nan 0.000 0.632 468 D N -0.191 120.239 120.400 0.050 0.000 2.213 468 D HA 0.180 4.820 4.640 0.000 0.000 0.205 468 D C 0.691 177.045 176.300 0.091 0.000 0.961 468 D CA 1.324 55.358 54.000 0.058 0.000 0.853 468 D CB 0.235 41.086 40.800 0.085 0.000 0.967 468 D HN 0.480 nan 8.370 nan 0.000 0.496 469 G N -0.751 108.086 108.800 0.062 0.000 2.571 469 G HA2 0.165 4.125 3.960 0.000 0.000 0.304 469 G HA3 0.165 4.125 3.960 0.000 0.000 0.304 469 G C -0.080 174.815 174.900 -0.009 0.000 1.314 469 G CA -0.737 44.394 45.100 0.051 0.000 0.975 469 G HN 0.101 nan 8.290 nan 0.000 0.485 470 W N 1.833 123.062 121.300 -0.119 0.000 2.374 470 W HA -0.144 4.516 4.660 0.001 0.000 0.288 470 W C 1.957 178.378 176.519 -0.163 0.000 1.218 470 W CA 1.182 58.464 57.345 -0.104 0.000 1.245 470 W CB 0.210 29.639 29.460 -0.051 0.000 1.126 470 W HN 0.605 nan 8.180 nan 0.000 0.545 471 A N 0.387 123.102 122.820 -0.175 0.000 2.070 471 A HA -0.247 4.074 4.320 0.000 0.000 0.220 471 A C 1.776 179.097 177.584 -0.439 0.000 1.159 471 A CA 1.591 53.436 52.037 -0.321 0.000 0.656 471 A CB -0.690 18.139 19.000 -0.286 0.000 0.800 471 A HN 0.547 nan 8.150 nan 0.000 0.453 472 Q N -1.036 118.459 119.800 -0.508 0.000 2.432 472 Q HA 0.029 4.369 4.340 0.000 0.000 0.205 472 Q C 0.708 176.546 176.000 -0.270 0.000 0.945 472 Q CA -0.204 55.383 55.803 -0.360 0.000 0.924 472 Q CB 0.004 28.565 28.738 -0.294 0.000 1.016 472 Q HN 0.483 nan 8.270 nan 0.000 0.503 473 R N 1.734 122.009 120.500 -0.375 0.000 2.485 473 R HA 0.057 4.397 4.340 0.000 0.000 0.304 473 R C -1.196 174.935 176.300 -0.281 0.000 0.934 473 R CA 0.478 56.338 56.100 -0.400 0.000 1.102 473 R CB -0.125 29.688 30.300 -0.812 0.000 0.906 473 R HN 0.034 nan 8.270 nan 0.000 0.407 474 L N 5.408 126.528 121.223 -0.172 0.000 2.472 474 L HA 0.593 4.933 4.340 0.000 0.000 0.260 474 L C -1.478 175.324 176.870 -0.114 0.000 0.963 474 L CA -0.471 54.295 54.840 -0.122 0.000 0.829 474 L CB 1.839 43.871 42.059 -0.044 0.000 1.348 474 L HN 0.693 nan 8.230 nan 0.000 0.408 475 I N 3.122 123.599 120.570 -0.155 0.000 2.545 475 I HA 0.721 4.891 4.170 0.000 0.000 0.292 475 I C -0.313 175.583 176.117 -0.369 0.000 1.040 475 I CA -0.198 60.977 61.300 -0.209 0.000 1.068 475 I CB 2.129 40.104 38.000 -0.042 0.000 1.251 475 I HN 0.728 nan 8.210 nan 0.000 0.424 476 S N 4.195 119.420 115.700 -0.792 0.000 2.873 476 S HA 0.594 5.064 4.470 0.000 0.000 0.303 476 S C -1.965 172.087 174.600 -0.914 0.000 1.222 476 S CA -0.507 57.253 58.200 -0.734 0.000 0.923 476 S CB 1.940 64.794 63.200 -0.576 0.000 1.286 476 S HN 0.636 nan 8.310 nan 0.000 0.571 477 Q N 0.218 119.684 119.800 -0.556 0.000 2.377 477 Q HA 0.560 4.900 4.340 0.000 0.000 0.279 477 Q C -1.714 174.084 176.000 -0.336 0.000 1.049 477 Q CA -0.700 54.767 55.803 -0.559 0.000 0.825 477 Q CB 2.112 30.376 28.738 -0.790 0.000 1.401 477 Q HN 0.591 nan 8.270 nan 0.000 0.404 478 F N -1.127 118.455 119.950 -0.613 0.000 2.561 478 F HA 0.781 5.308 4.527 0.000 0.000 0.321 478 F C -1.317 173.777 175.800 -1.178 0.000 1.065 478 F CA -0.888 56.559 58.000 -0.923 0.000 0.934 478 F CB 0.861 38.913 39.000 -1.581 0.000 1.215 478 F HN 0.436 nan 8.300 nan 0.000 0.471 479 Y N 0.259 120.413 120.300 -0.244 0.000 2.675 479 Y HA 0.691 5.242 4.550 0.001 0.000 0.328 479 Y C -1.083 174.585 175.900 -0.387 0.000 1.092 479 Y CA -1.360 56.596 58.100 -0.241 0.000 1.190 479 Y CB 1.453 39.860 38.460 -0.088 0.000 1.350 479 Y HN 0.477 nan 8.280 nan 0.000 0.525 480 F N 0.211 120.211 119.950 0.083 0.000 2.482 480 F HA 0.289 4.816 4.527 -0.000 0.000 0.331 480 F C 0.236 176.083 175.800 0.078 0.000 1.115 480 F CA -1.201 56.761 58.000 -0.063 0.000 0.955 480 F CB 1.364 40.199 39.000 -0.275 0.000 1.136 480 F HN 0.388 nan 8.300 nan 0.000 0.452 481 E N 1.533 121.927 120.200 0.324 0.000 2.608 481 E HA 0.181 4.531 4.350 0.000 0.000 0.259 481 E C 1.176 177.918 176.600 0.236 0.000 0.951 481 E CA 1.341 57.905 56.400 0.273 0.000 0.945 481 E CB 0.274 30.161 29.700 0.313 0.000 0.916 481 E HN 0.957 nan 8.360 nan 0.000 0.477 482 G N 4.066 112.959 108.800 0.154 0.000 2.205 482 G HA2 -0.293 3.668 3.960 0.000 0.000 0.261 482 G HA3 -0.293 3.668 3.960 0.000 0.000 0.261 482 G C 0.121 175.075 174.900 0.090 0.000 0.980 482 G CA 0.226 45.393 45.100 0.113 0.000 0.632 482 G HN 0.716 nan 8.290 nan 0.000 0.533 483 D N 1.567 122.033 120.400 0.110 0.000 2.434 483 D HA 0.313 4.953 4.640 0.000 0.000 0.252 483 D C 2.068 178.389 176.300 0.036 0.000 1.185 483 D CA 0.865 54.913 54.000 0.080 0.000 0.886 483 D CB 0.811 41.686 40.800 0.126 0.000 1.148 483 D HN 0.394 nan 8.370 nan 0.000 0.483 484 T N 1.610 116.172 114.554 0.014 0.000 3.007 484 T HA -0.098 4.252 4.350 0.000 0.000 0.270 484 T C 2.095 176.785 174.700 -0.018 0.000 1.107 484 T CA 0.442 62.538 62.100 -0.007 0.000 1.118 484 T CB -0.111 68.746 68.868 -0.018 0.000 0.889 484 T HN 0.436 nan 8.240 nan 0.000 0.506 485 L N -0.093 121.124 121.223 -0.010 0.000 2.376 485 L HA 0.194 4.534 4.340 0.000 0.000 0.219 485 L C 2.458 179.298 176.870 -0.050 0.000 1.133 485 L CA 0.492 55.327 54.840 -0.009 0.000 0.816 485 L CB -0.548 41.531 42.059 0.033 0.000 0.933 485 L HN 0.259 nan 8.230 nan 0.000 0.449 486 I N 0.131 120.653 120.570 -0.079 0.000 2.264 486 I HA -0.322 3.848 4.170 0.000 0.000 0.248 486 I C 1.772 177.796 176.117 -0.155 0.000 1.111 486 I CA 1.315 62.503 61.300 -0.186 0.000 1.382 486 I CB -0.257 37.648 38.000 -0.157 0.000 1.060 486 I HN 0.305 nan 8.210 nan 0.000 0.418 487 D N -0.091 120.257 120.400 -0.086 0.000 2.348 487 D HA -0.052 4.588 4.640 0.000 0.000 0.216 487 D C 1.858 178.124 176.300 -0.056 0.000 0.970 487 D CA 0.849 54.809 54.000 -0.067 0.000 0.889 487 D CB 0.223 40.998 40.800 -0.041 0.000 0.912 487 D HN 0.235 nan 8.370 nan 0.000 0.524 488 S N -0.448 115.222 115.700 -0.049 0.000 2.540 488 S HA 0.035 4.505 4.470 0.000 0.000 0.222 488 S C 0.718 175.310 174.600 -0.013 0.000 1.008 488 S CA -0.500 57.686 58.200 -0.023 0.000 0.939 488 S CB 0.768 63.969 63.200 0.000 0.000 0.865 488 S HN 0.305 nan 8.310 nan 0.000 0.499 489 C N 5.091 124.364 119.300 -0.046 0.000 2.657 489 C HA 0.263 4.723 4.460 0.000 0.000 0.404 489 C C -1.339 173.632 174.990 -0.031 0.000 1.369 489 C CA -1.655 57.346 59.018 -0.029 0.000 1.665 489 C CB 0.240 27.898 27.740 -0.137 0.000 2.453 489 C HN 0.293 nan 8.230 nan 0.000 0.599 490 P HA -0.030 nan 4.420 nan 0.000 0.223 490 P C 1.372 178.647 177.300 -0.041 0.000 1.151 490 P CA 1.319 64.435 63.100 0.027 0.000 0.787 490 P CB 0.025 31.779 31.700 0.091 0.000 0.788 491 I N -1.267 119.227 120.570 -0.128 0.000 2.286 491 I HA -0.183 3.987 4.170 0.000 0.000 0.245 491 I C 2.114 178.111 176.117 -0.199 0.000 1.104 491 I CA 0.935 62.045 61.300 -0.316 0.000 1.397 491 I CB -0.457 37.228 38.000 -0.524 0.000 1.072 491 I HN -0.078 nan 8.210 nan 0.000 0.417 492 L N 0.906 122.011 121.223 -0.197 0.000 2.156 492 L HA -0.113 4.227 4.340 0.000 0.000 0.208 492 L C 2.154 178.950 176.870 -0.124 0.000 1.095 492 L CA 1.799 56.519 54.840 -0.200 0.000 0.770 492 L CB -0.567 41.260 42.059 -0.386 0.000 0.914 492 L HN 0.044 nan 8.230 nan 0.000 0.439 493 K N -1.005 119.335 120.400 -0.099 0.000 2.439 493 K HA -0.058 4.262 4.320 0.000 0.000 0.197 493 K C 1.768 178.349 176.600 -0.032 0.000 1.041 493 K CA 1.164 57.416 56.287 -0.058 0.000 0.970 493 K CB -0.192 32.282 32.500 -0.044 0.000 0.773 493 K HN 0.584 nan 8.250 nan 0.000 0.479 494 T N -0.624 113.913 114.554 -0.029 0.000 2.929 494 T HA -0.046 4.304 4.350 0.000 0.000 0.271 494 T C 0.935 175.640 174.700 0.008 0.000 1.085 494 T CA 0.459 62.562 62.100 0.004 0.000 1.125 494 T CB -0.344 68.542 68.868 0.029 0.000 0.874 494 T HN 0.019 nan 8.240 nan 0.000 0.494 495 I N 3.016 123.581 120.570 -0.008 0.000 2.452 495 I HA 0.175 4.346 4.170 0.000 0.000 0.287 495 I C -1.389 174.724 176.117 -0.006 0.000 1.079 495 I CA -2.283 59.015 61.300 -0.002 0.000 1.387 495 I CB 1.564 39.556 38.000 -0.014 0.000 1.404 495 I HN -0.004 nan 8.210 nan 0.000 0.522 496 P HA -0.099 nan 4.420 nan 0.000 0.217 496 P C 0.116 177.413 177.300 -0.005 0.000 1.150 496 P CA 0.902 64.004 63.100 0.002 0.000 0.832 496 P CB 0.140 31.847 31.700 0.012 0.000 0.787 497 S N -1.521 114.172 115.700 -0.012 0.000 2.549 497 S HA 0.339 4.809 4.470 0.000 0.000 0.297 497 S C 1.070 175.661 174.600 -0.015 0.000 1.115 497 S CA -0.573 57.620 58.200 -0.012 0.000 1.059 497 S CB 2.228 65.421 63.200 -0.013 0.000 1.046 497 S HN -0.192 nan 8.310 nan 0.000 0.506 498 E N 1.702 121.895 120.200 -0.012 0.000 2.110 498 E HA -0.231 4.119 4.350 0.000 0.000 0.193 498 E C 2.133 178.729 176.600 -0.007 0.000 0.988 498 E CA 2.208 58.601 56.400 -0.012 0.000 0.804 498 E CB -0.318 29.377 29.700 -0.009 0.000 0.745 498 E HN 0.884 nan 8.360 nan 0.000 0.458 499 Q N -0.549 119.248 119.800 -0.005 0.000 2.119 499 Q HA -0.174 4.167 4.340 0.000 0.000 0.201 499 Q C 1.987 177.987 176.000 0.001 0.000 0.972 499 Q CA 1.074 56.876 55.803 -0.001 0.000 0.847 499 Q CB -0.243 28.493 28.738 -0.004 0.000 0.903 499 Q HN 0.196 nan 8.270 nan 0.000 0.433 500 Q N 0.995 120.789 119.800 -0.011 0.000 2.172 500 Q HA -0.021 4.319 4.340 0.000 0.000 0.200 500 Q C 2.049 178.056 176.000 0.011 0.000 0.964 500 Q CA 1.169 56.963 55.803 -0.015 0.000 0.855 500 Q CB -0.030 28.678 28.738 -0.051 0.000 0.918 500 Q HN 0.491 nan 8.270 nan 0.000 0.444 501 R N 0.117 120.618 120.500 0.001 0.000 2.096 501 R HA -0.049 4.291 4.340 0.000 0.000 0.235 501 R C 2.264 178.585 176.300 0.034 0.000 1.127 501 R CA 0.968 57.068 56.100 -0.001 0.000 0.968 501 R CB -0.126 30.149 30.300 -0.041 0.000 0.861 501 R HN 0.140 nan 8.270 nan 0.000 0.440 502 R N 0.196 120.717 120.500 0.035 0.000 2.189 502 R HA 0.001 4.341 4.340 0.000 0.000 0.223 502 R C 2.023 178.387 176.300 0.108 0.000 1.092 502 R CA 0.958 57.094 56.100 0.061 0.000 0.989 502 R CB -0.121 30.203 30.300 0.040 0.000 0.876 502 R HN 0.181 nan 8.270 nan 0.000 0.457 503 A N 0.627 123.510 122.820 0.105 0.000 2.216 503 A HA -0.033 4.287 4.320 0.000 0.000 0.214 503 A C 1.636 179.405 177.584 0.307 0.000 1.160 503 A CA 0.829 52.951 52.037 0.141 0.000 0.725 503 A CB -0.148 18.898 19.000 0.077 0.000 0.784 503 A HN 0.201 nan 8.150 nan 0.000 0.472 504 L N -0.521 120.891 121.223 0.316 0.000 2.667 504 L HA 0.338 4.678 4.340 0.000 0.000 0.232 504 L C -0.352 176.697 176.870 0.298 0.000 1.138 504 L CA -0.086 55.006 54.840 0.421 0.000 0.921 504 L CB 0.095 42.397 42.059 0.404 0.000 1.180 504 L HN 0.235 nan 8.230 nan 0.000 0.487 505 I N 0.878 121.608 120.570 0.266 0.000 2.312 505 I HA 0.308 4.478 4.170 0.000 0.000 0.290 505 I C 0.658 176.858 176.117 0.139 0.000 1.008 505 I CA -0.340 61.056 61.300 0.161 0.000 1.226 505 I CB 1.508 39.597 38.000 0.148 0.000 1.371 505 I HN -0.022 nan 8.210 nan 0.000 0.468 506 A N 7.914 130.693 122.820 -0.069 0.000 2.401 506 A HA 0.595 4.915 4.320 0.000 0.000 0.259 506 A C -0.303 177.429 177.584 0.247 0.000 1.103 506 A CA -0.252 51.779 52.037 -0.009 0.000 0.789 506 A CB 0.267 19.010 19.000 -0.429 0.000 1.035 506 A HN 0.703 nan 8.150 nan 0.000 0.491 507 L N 1.730 123.127 121.223 0.290 0.000 2.307 507 L HA 0.339 4.680 4.340 0.000 0.000 0.282 507 L C 0.827 177.846 176.870 0.249 0.000 1.051 507 L CA -0.515 54.491 54.840 0.277 0.000 0.804 507 L CB 1.321 43.472 42.059 0.153 0.000 1.197 507 L HN 0.879 nan 8.230 nan 0.000 0.431 508 E N 1.945 122.228 120.200 0.139 0.000 2.465 508 E HA -0.102 4.248 4.350 0.000 0.000 0.260 508 E C -0.922 175.652 176.600 -0.044 0.000 0.980 508 E CA -0.036 56.269 56.400 -0.158 0.000 0.927 508 E CB 0.633 30.313 29.700 -0.034 0.000 0.934 508 E HN 0.425 nan 8.360 nan 0.000 0.459 509 D N 4.576 124.967 120.400 -0.015 0.000 2.460 509 D HA 0.112 4.752 4.640 0.000 0.000 0.268 509 D C 0.498 176.724 176.300 -0.123 0.000 1.153 509 D CA -0.290 53.719 54.000 0.014 0.000 0.929 509 D CB 0.555 41.443 40.800 0.146 0.000 1.015 509 D HN 0.482 nan 8.370 nan 0.000 0.502 510 K N 0.340 120.490 120.400 -0.416 0.000 2.097 510 K HA -0.073 4.247 4.320 0.000 0.000 0.206 510 K C 1.470 177.659 176.600 -0.684 0.000 1.049 510 K CA 0.933 56.585 56.287 -1.058 0.000 0.933 510 K CB 0.305 32.349 32.500 -0.760 0.000 0.717 510 K HN 0.104 nan 8.250 nan 0.000 0.442 511 S N 1.086 116.604 115.700 -0.303 0.000 2.447 511 S HA -0.015 4.456 4.470 0.000 0.000 0.233 511 S C 1.027 175.576 174.600 -0.085 0.000 1.006 511 S CA 0.713 58.813 58.200 -0.167 0.000 0.957 511 S CB -0.097 63.048 63.200 -0.093 0.000 0.773 511 S HN 0.350 nan 8.310 nan 0.000 0.507 512 N N 0.635 119.311 118.700 -0.039 0.000 2.268 512 N HA 0.177 4.917 4.740 0.000 0.000 0.204 512 N C -0.567 175.028 175.510 0.142 0.000 1.124 512 N CA 0.089 53.157 53.050 0.029 0.000 0.838 512 N CB 0.039 38.531 38.487 0.008 0.000 0.994 512 N HN 0.212 nan 8.380 nan 0.000 0.489 513 F N 1.189 121.089 119.950 -0.084 0.000 2.496 513 F HA 0.251 4.778 4.527 0.000 0.000 0.344 513 F C 1.207 176.970 175.800 -0.061 0.000 1.155 513 F CA -0.894 57.057 58.000 -0.082 0.000 1.302 513 F CB 0.341 39.299 39.000 -0.070 0.000 1.159 513 F HN -0.208 nan 8.300 nan 0.000 0.595 514 I N 3.015 123.659 120.570 0.123 0.000 2.330 514 I HA 0.135 4.306 4.170 0.000 0.000 0.289 514 I C 0.112 176.262 176.117 0.054 0.000 1.001 514 I CA -0.970 60.364 61.300 0.057 0.000 1.193 514 I CB 1.044 39.052 38.000 0.013 0.000 1.345 514 I HN 0.484 nan 8.210 nan 0.000 0.461 515 E N 6.818 127.052 120.200 0.057 0.000 2.502 515 E HA -0.058 4.292 4.350 0.000 0.000 0.261 515 E C 0.659 177.274 176.600 0.025 0.000 0.974 515 E CA 0.454 56.882 56.400 0.047 0.000 0.936 515 E CB 0.570 30.291 29.700 0.035 0.000 0.926 515 E HN 0.833 nan 8.360 nan 0.000 0.459 516 A N 2.455 125.288 122.820 0.021 0.000 2.799 516 A HA -0.269 4.051 4.320 0.000 0.000 0.287 516 A C 0.526 178.109 177.584 -0.002 0.000 1.484 516 A CA 1.715 53.757 52.037 0.008 0.000 0.813 516 A CB -1.673 17.332 19.000 0.008 0.000 1.009 516 A HN 0.827 nan 8.150 nan 0.000 0.545 517 D N -2.226 118.167 120.400 -0.011 0.000 2.757 517 D HA 0.298 4.938 4.640 0.000 0.000 0.142 517 D C 0.127 176.397 176.300 -0.051 0.000 1.491 517 D CA 1.157 55.144 54.000 -0.021 0.000 1.531 517 D CB 0.264 41.059 40.800 -0.009 0.000 1.709 517 D HN 0.499 nan 8.370 nan 0.000 0.246 518 S N -0.089 115.567 115.700 -0.073 0.000 2.564 518 S HA 0.615 5.086 4.470 0.000 0.000 0.274 518 S C -0.467 173.966 174.600 -0.278 0.000 1.124 518 S CA -0.703 57.416 58.200 -0.135 0.000 0.869 518 S CB 2.873 66.020 63.200 -0.088 0.000 1.105 518 S HN 0.131 nan 8.310 nan 0.000 0.472 519 R N 0.019 120.241 120.500 -0.463 0.000 2.531 519 R HA 0.731 5.071 4.340 0.000 0.000 0.260 519 R C -0.599 175.409 176.300 -0.486 0.000 1.144 519 R CA -0.519 54.965 56.100 -1.027 0.000 1.171 519 R CB 0.739 30.401 30.300 -1.064 0.000 1.199 519 R HN 0.595 nan 8.270 nan 0.000 0.594 520 C N 0.667 119.727 119.300 -0.400 0.000 2.782 520 C HA 0.553 5.013 4.460 0.000 0.000 0.328 520 C C -1.717 173.208 174.990 -0.107 0.000 1.145 520 C CA -0.657 58.315 59.018 -0.078 0.000 1.358 520 C CB 0.467 28.216 27.740 0.015 0.000 1.841 520 C HN 0.714 nan 8.230 nan 0.000 0.477 521 Y N 2.841 123.205 120.300 0.107 0.000 2.446 521 Y HA 0.700 5.249 4.550 -0.000 0.000 0.345 521 Y C 0.170 176.154 175.900 0.140 0.000 0.984 521 Y CA -0.464 57.723 58.100 0.146 0.000 1.058 521 Y CB 1.327 39.877 38.460 0.150 0.000 1.220 521 Y HN 0.702 nan 8.280 nan 0.000 0.455 522 R N 2.736 123.385 120.500 0.249 0.000 2.393 522 R HA 0.611 4.951 4.340 0.000 0.000 0.310 522 R C -2.288 174.065 176.300 0.088 0.000 0.968 522 R CA -0.592 55.577 56.100 0.115 0.000 0.867 522 R CB 0.542 30.878 30.300 0.059 0.000 1.124 522 R HN 0.535 nan 8.270 nan 0.000 0.450 523 F N 3.718 123.533 119.950 -0.224 0.000 2.730 523 F HA 0.394 4.921 4.527 -0.000 0.000 0.335 523 F C -1.552 174.153 175.800 -0.158 0.000 1.212 523 F CA -1.021 56.812 58.000 -0.279 0.000 1.016 523 F CB 1.481 40.089 39.000 -0.653 0.000 1.290 523 F HN 0.595 nan 8.300 nan 0.000 0.495 524 D N 5.845 125.804 120.400 -0.735 0.000 2.229 524 D HA 0.600 5.240 4.640 0.000 0.000 0.249 524 D C -0.406 175.414 176.300 -0.799 0.000 1.027 524 D CA 0.089 53.774 54.000 -0.524 0.000 0.923 524 D CB 2.315 42.981 40.800 -0.223 0.000 1.174 524 D HN 0.435 nan 8.370 nan 0.000 0.443 525 I N 0.384 120.696 120.570 -0.430 0.000 2.545 525 I HA 0.271 4.441 4.170 0.000 0.000 0.292 525 I C -0.314 175.731 176.117 -0.120 0.000 1.040 525 I CA -0.527 60.586 61.300 -0.312 0.000 1.068 525 I CB 2.302 40.150 38.000 -0.254 0.000 1.251 525 I HN 0.031 nan 8.210 nan 0.000 0.424 526 T N 6.365 120.881 114.554 -0.063 0.000 2.812 526 T HA 0.620 4.970 4.350 0.000 0.000 0.282 526 T C -0.229 174.471 174.700 0.000 0.000 0.990 526 T CA -0.484 61.596 62.100 -0.034 0.000 0.960 526 T CB 1.094 69.931 68.868 -0.051 0.000 0.948 526 T HN 0.248 nan 8.240 nan 0.000 0.438 527 L N 1.980 123.205 121.223 0.004 0.000 2.331 527 L HA 0.606 4.946 4.340 0.000 0.000 0.268 527 L C 0.843 177.716 176.870 0.003 0.000 1.015 527 L CA -1.412 53.435 54.840 0.011 0.000 0.807 527 L CB 1.049 43.117 42.059 0.015 0.000 1.293 527 L HN 0.417 nan 8.230 nan 0.000 0.451 528 R N -0.213 120.294 120.500 0.012 0.000 2.734 528 R HA 0.336 4.676 4.340 0.000 0.000 0.266 528 R C -0.001 176.427 176.300 0.213 0.000 1.044 528 R CA 0.072 56.213 56.100 0.068 0.000 1.128 528 R CB 0.398 30.741 30.300 0.071 0.000 1.010 528 R HN 0.792 nan 8.270 nan 0.000 0.461 529 G N 1.186 110.092 108.800 0.176 0.000 2.453 529 G HA2 0.417 4.377 3.960 0.000 0.000 0.323 529 G HA3 0.417 4.377 3.960 0.000 0.000 0.323 529 G C -0.815 174.250 174.900 0.274 0.000 1.198 529 G CA -0.808 44.438 45.100 0.243 0.000 0.959 529 G HN 0.409 nan 8.290 nan 0.000 0.482 530 R N 0.336 120.786 120.500 -0.083 0.000 2.410 530 R HA 0.353 4.693 4.340 0.000 0.000 0.288 530 R C 0.204 176.587 176.300 0.138 0.000 1.051 530 R CA -0.399 55.532 56.100 -0.282 0.000 1.021 530 R CB 1.362 31.275 30.300 -0.644 0.000 1.032 530 R HN 0.459 nan 8.270 nan 0.000 0.481 531 R N 0.768 121.350 120.500 0.138 0.000 2.500 531 R HA 0.415 4.756 4.340 0.000 0.000 0.277 531 R C -0.333 176.080 176.300 0.188 0.000 1.026 531 R CA -0.538 55.612 56.100 0.084 0.000 1.058 531 R CB 1.318 31.654 30.300 0.060 0.000 1.078 531 R HN 0.557 nan 8.270 nan 0.000 0.509 532 A N 1.097 123.931 122.820 0.023 0.000 2.293 532 A HA 0.449 4.769 4.320 0.000 0.000 0.302 532 A C -0.401 177.010 177.584 -0.289 0.000 1.119 532 A CA -0.379 51.495 52.037 -0.271 0.000 0.823 532 A CB 1.133 19.828 19.000 -0.509 0.000 1.097 532 A HN 0.589 nan 8.150 nan 0.000 0.491 533 T N 1.144 115.417 114.554 -0.469 0.000 2.797 533 T HA 0.480 4.830 4.350 0.000 0.000 0.279 533 T C -0.441 173.853 174.700 -0.677 0.000 0.991 533 T CA 0.298 62.189 62.100 -0.348 0.000 0.979 533 T CB 0.443 69.195 68.868 -0.192 0.000 0.943 533 T HN 0.523 nan 8.240 nan 0.000 0.444 534 Y N 0.826 120.946 120.300 -0.300 0.000 2.426 534 Y HA 0.404 4.954 4.550 0.000 0.000 0.249 534 Y C 0.381 175.722 175.900 -0.930 0.000 1.103 534 Y CA -0.350 57.385 58.100 -0.609 0.000 1.256 534 Y CB 0.422 38.433 38.460 -0.749 0.000 1.208 534 Y HN 0.576 nan 8.280 nan 0.000 0.519 535 F N -0.297 119.688 119.950 0.057 0.000 3.103 535 F HA 0.351 4.878 4.527 0.000 0.000 0.165 535 F C 0.416 176.216 175.800 0.001 0.000 1.556 535 F CA -1.217 56.803 58.000 0.033 0.000 0.907 535 F CB -0.450 38.574 39.000 0.041 0.000 1.988 535 F HN -0.454 nan 8.300 nan 0.000 0.364 536 E N 1.325 121.660 120.200 0.224 0.000 2.414 536 E HA 0.070 4.420 4.350 0.000 0.000 0.263 536 E C -0.695 175.942 176.600 0.061 0.000 1.000 536 E CA 0.039 56.502 56.400 0.105 0.000 0.914 536 E CB -0.007 29.749 29.700 0.093 0.000 0.948 536 E HN 0.225 nan 8.360 nan 0.000 0.444 537 N N 2.842 121.558 118.700 0.027 0.000 2.621 537 N HA 0.097 4.837 4.740 0.000 0.000 0.237 537 N C -0.946 174.578 175.510 0.024 0.000 0.997 537 N CA -0.290 52.766 53.050 0.010 0.000 0.918 537 N CB 0.612 39.088 38.487 -0.018 0.000 1.122 537 N HN 0.252 nan 8.380 nan 0.000 0.510 538 D N 2.592 123.013 120.400 0.035 0.000 2.339 538 D HA -0.028 4.612 4.640 0.000 0.000 0.217 538 D C 1.668 177.991 176.300 0.039 0.000 1.050 538 D CA -0.099 53.923 54.000 0.037 0.000 0.856 538 D CB 0.471 41.297 40.800 0.042 0.000 0.922 538 D HN 0.388 nan 8.370 nan 0.000 0.518 539 L N 0.796 122.044 121.223 0.042 0.000 2.081 539 L HA -0.127 4.213 4.340 0.000 0.000 0.212 539 L C 1.200 178.096 176.870 0.043 0.000 1.080 539 L CA 1.437 56.307 54.840 0.049 0.000 0.754 539 L CB -0.509 41.583 42.059 0.055 0.000 0.893 539 L HN 0.133 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 4.350 4.350 0.000 0.000 0.228 540 T CA 0.000 62.118 62.100 0.029 0.000 1.349 540 T CB 0.000 68.884 68.868 0.027 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658