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 1r1k_1_D DATA FIRST_RESID 287 DATA SEQUENCE VPPLTANQKS LIARLVWYQE GYEQPSEEDL KRVTQTWXXX XXXXDSDMPF DATA SEQUENCE RQITEMTILT VQLIVEFAKG LPGFAKISQS DQITLLKACS SEVMMLRVAR DATA SEQUENCE RYDAATDSVL FANNQAYTRD NYRKAGMAYV IEDLLHFCRC MYSMMMDNVH DATA SEQUENCE YALLTAIVIF SDRPGLEQPL LVEEIQRYYL NTLRVYILNQ NSASPRCAVI DATA SEQUENCE FGKILGILTE IRTLGMQNSN MCISLKLKNR KLPPFLEEIW DVA 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 287 V HA 0.000 nan 4.120 nan 0.000 0.244 287 V C 0.000 176.075 176.094 -0.031 0.000 1.182 287 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 287 V CB 0.000 31.807 31.823 -0.026 0.000 1.184 288 P HA 0.642 nan 4.420 nan 0.000 0.276 288 P C -2.427 174.853 177.300 -0.032 0.000 1.261 288 P CA -0.605 62.478 63.100 -0.029 0.000 0.800 288 P CB 1.683 33.367 31.700 -0.027 0.000 1.066 289 P HA 0.300 nan 4.420 nan 0.000 0.333 289 P C -0.815 176.475 177.300 -0.017 0.000 1.370 289 P CA -0.079 63.009 63.100 -0.021 0.000 0.851 289 P CB 0.302 31.994 31.700 -0.014 0.000 2.082 290 L N -3.315 117.904 121.223 -0.006 0.000 2.393 290 L HA 0.661 5.001 4.340 0.000 0.000 0.260 290 L C 0.452 177.322 176.870 0.000 0.000 1.002 290 L CA -0.923 53.913 54.840 -0.006 0.000 0.818 290 L CB 0.027 42.091 42.059 0.009 0.000 1.369 290 L HN 0.485 nan 8.230 nan 0.000 0.412 291 T N -0.930 113.624 114.554 0.000 0.000 2.732 291 T HA 0.468 4.818 4.350 0.000 0.000 0.365 291 T C 1.183 175.896 174.700 0.021 0.000 1.077 291 T CA 0.577 62.685 62.100 0.015 0.000 1.044 291 T CB 0.081 68.968 68.868 0.032 0.000 1.220 291 T HN 1.050 nan 8.240 nan 0.000 0.517 292 A N 0.830 123.665 122.820 0.025 0.000 1.911 292 A HA 0.051 4.371 4.320 0.000 0.000 0.212 292 A C 2.382 179.987 177.584 0.034 0.000 1.189 292 A CA 0.758 52.808 52.037 0.022 0.000 0.639 292 A CB -0.928 18.079 19.000 0.012 0.000 0.839 292 A HN 0.835 nan 8.150 nan 0.000 0.449 293 N N 0.696 119.427 118.700 0.052 0.000 2.005 293 N HA -0.270 4.470 4.740 0.000 0.000 0.199 293 N C 1.810 177.382 175.510 0.103 0.000 1.054 293 N CA 1.927 55.025 53.050 0.080 0.000 0.864 293 N CB -0.901 37.666 38.487 0.132 0.000 1.063 293 N HN 0.624 nan 8.380 nan 0.000 0.428 294 Q N 0.478 120.344 119.800 0.110 0.000 2.028 294 Q HA -0.233 4.107 4.340 0.000 0.000 0.213 294 Q C 2.080 178.107 176.000 0.045 0.000 1.017 294 Q CA 2.058 57.885 55.803 0.040 0.000 0.875 294 Q CB -0.238 28.475 28.738 -0.041 0.000 0.962 294 Q HN 0.196 nan 8.270 nan 0.000 0.413 295 K N 0.244 120.670 120.400 0.043 0.000 2.147 295 K HA -0.070 4.250 4.320 0.000 0.000 0.205 295 K C 2.063 178.689 176.600 0.043 0.000 1.049 295 K CA 1.268 57.583 56.287 0.048 0.000 0.936 295 K CB -0.443 32.082 32.500 0.042 0.000 0.722 295 K HN 0.042 nan 8.250 nan 0.000 0.446 296 S N -0.323 115.399 115.700 0.036 0.000 2.383 296 S HA -0.063 4.407 4.470 0.000 0.000 0.227 296 S C 1.632 176.254 174.600 0.037 0.000 1.026 296 S CA 0.995 59.206 58.200 0.019 0.000 0.981 296 S CB -0.250 62.956 63.200 0.010 0.000 0.818 296 S HN 0.332 nan 8.310 nan 0.000 0.472 297 L N 1.724 122.990 121.223 0.072 0.000 2.007 297 L HA 0.111 4.451 4.340 0.000 0.000 0.205 297 L C 2.033 178.981 176.870 0.131 0.000 1.073 297 L CA 1.671 56.581 54.840 0.116 0.000 0.744 297 L CB -0.682 41.460 42.059 0.138 0.000 0.898 297 L HN 0.332 nan 8.230 nan 0.000 0.435 298 I N -0.077 120.554 120.570 0.100 0.000 2.113 298 I HA -0.404 3.766 4.170 0.000 0.000 0.242 298 I C 2.635 178.811 176.117 0.098 0.000 1.064 298 I CA 1.476 62.827 61.300 0.085 0.000 1.320 298 I CB -0.916 37.106 38.000 0.036 0.000 1.028 298 I HN 0.452 nan 8.210 nan 0.000 0.406 299 A N 0.887 123.753 122.820 0.077 0.000 1.849 299 A HA -0.317 4.003 4.320 0.000 0.000 0.217 299 A C 2.434 180.073 177.584 0.092 0.000 1.202 299 A CA 2.386 54.466 52.037 0.073 0.000 0.629 299 A CB -0.962 18.052 19.000 0.024 0.000 0.834 299 A HN 0.388 nan 8.150 nan 0.000 0.447 300 R N -0.531 119.993 120.500 0.039 0.000 2.133 300 R HA -0.189 4.151 4.340 0.000 0.000 0.245 300 R C 2.142 178.504 176.300 0.103 0.000 1.137 300 R CA 2.090 58.176 56.100 -0.023 0.000 0.947 300 R CB -0.516 29.770 30.300 -0.023 0.000 0.865 300 R HN 0.562 nan 8.270 nan 0.000 0.437 301 L N 0.012 121.379 121.223 0.240 0.000 2.046 301 L HA -0.172 4.168 4.340 0.000 0.000 0.208 301 L C 2.451 179.563 176.870 0.403 0.000 1.077 301 L CA 1.084 56.172 54.840 0.413 0.000 0.747 301 L CB -0.336 41.973 42.059 0.417 0.000 0.896 301 L HN 0.137 nan 8.230 nan 0.000 0.432 302 V N -0.931 119.141 119.914 0.264 0.000 2.469 302 V HA -0.317 3.803 4.120 0.000 0.000 0.251 302 V C 2.027 178.258 176.094 0.229 0.000 1.064 302 V CA 1.775 64.200 62.300 0.207 0.000 1.066 302 V CB -0.670 31.241 31.823 0.147 0.000 0.667 302 V HN 0.637 nan 8.190 nan 0.000 0.461 303 W N 0.203 121.541 121.300 0.064 0.000 2.413 303 W HA -0.176 4.484 4.660 0.000 0.000 0.315 303 W C 2.514 179.113 176.519 0.133 0.000 1.186 303 W CA 1.508 58.862 57.345 0.015 0.000 1.326 303 W CB -0.593 28.791 29.460 -0.128 0.000 1.153 303 W HN 0.308 nan 8.180 nan 0.000 0.489 304 Y N 1.423 121.965 120.300 0.404 0.000 2.207 304 Y HA -0.288 4.262 4.550 0.000 0.000 0.287 304 Y C 2.838 179.000 175.900 0.438 0.000 1.156 304 Y CA 2.123 60.487 58.100 0.439 0.000 1.182 304 Y CB -1.368 37.435 38.460 0.571 0.000 0.979 304 Y HN 0.187 nan 8.280 nan 0.000 0.521 305 Q N 0.015 120.129 119.800 0.524 0.000 2.061 305 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 305 Q C 1.884 177.916 176.000 0.054 0.000 0.984 305 Q CA 2.000 57.915 55.803 0.186 0.000 0.846 305 Q CB -0.003 28.792 28.738 0.095 0.000 0.902 305 Q HN 0.272 nan 8.270 nan 0.000 0.421 306 E N -0.707 119.474 120.200 -0.031 0.000 2.208 306 E HA -0.040 4.310 4.350 0.000 0.000 0.193 306 E C 1.642 178.113 176.600 -0.214 0.000 0.988 306 E CA 0.946 57.262 56.400 -0.141 0.000 0.828 306 E CB -0.443 29.134 29.700 -0.206 0.000 0.763 306 E HN 0.536 nan 8.360 nan 0.000 0.478 307 G N -0.924 107.717 108.800 -0.265 0.000 2.422 307 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 307 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 307 G C 0.878 175.530 174.900 -0.412 0.000 1.146 307 G CA 0.786 45.643 45.100 -0.405 0.000 0.769 307 G HN 0.329 nan 8.290 nan 0.000 0.547 308 Y N -0.796 119.508 120.300 0.007 0.000 2.500 308 Y HA 0.297 4.846 4.550 0.000 0.000 0.246 308 Y C 2.094 177.956 175.900 -0.063 0.000 1.146 308 Y CA -0.124 57.971 58.100 -0.009 0.000 1.230 308 Y CB 0.610 39.097 38.460 0.045 0.000 1.214 308 Y HN 0.168 nan 8.280 nan 0.000 0.526 309 E N 1.183 121.399 120.200 0.026 0.000 2.114 309 E HA -0.179 4.171 4.350 0.000 0.000 0.199 309 E C 0.166 176.752 176.600 -0.023 0.000 1.008 309 E CA 1.533 57.917 56.400 -0.027 0.000 0.810 309 E CB 0.152 29.814 29.700 -0.064 0.000 0.739 309 E HN 0.437 nan 8.360 nan 0.000 0.456 310 Q N -0.108 119.679 119.800 -0.022 0.000 2.399 310 Q HA 0.420 4.760 4.340 0.000 0.000 0.276 310 Q C -2.391 173.603 176.000 -0.009 0.000 1.098 310 Q CA -2.291 53.498 55.803 -0.024 0.000 0.827 310 Q CB 2.022 30.741 28.738 -0.033 0.000 1.386 310 Q HN 0.118 nan 8.270 nan 0.000 0.443 311 P HA -0.004 nan 4.420 nan 0.000 0.278 311 P C -0.332 176.958 177.300 -0.016 0.000 1.238 311 P CA -0.204 62.894 63.100 -0.005 0.000 0.794 311 P CB 1.023 32.712 31.700 -0.018 0.000 0.955 312 S N 1.807 117.498 115.700 -0.016 0.000 2.542 312 S HA -0.114 4.356 4.470 0.000 0.000 0.287 312 S C 1.498 176.086 174.600 -0.019 0.000 1.315 312 S CA 0.094 58.280 58.200 -0.024 0.000 1.037 312 S CB 0.153 63.341 63.200 -0.020 0.000 0.822 312 S HN 0.598 nan 8.310 nan 0.000 0.513 313 E N 2.658 122.846 120.200 -0.020 0.000 2.118 313 E HA -0.284 4.066 4.350 0.000 0.000 0.195 313 E C 1.562 178.156 176.600 -0.010 0.000 0.992 313 E CA 2.031 58.423 56.400 -0.014 0.000 0.804 313 E CB -0.911 28.780 29.700 -0.015 0.000 0.741 313 E HN 1.009 nan 8.360 nan 0.000 0.458 314 E N 1.163 121.356 120.200 -0.011 0.000 2.033 314 E HA -0.141 4.209 4.350 0.000 0.000 0.189 314 E C 1.649 178.242 176.600 -0.012 0.000 0.979 314 E CA 1.003 57.397 56.400 -0.010 0.000 0.802 314 E CB -0.270 29.424 29.700 -0.010 0.000 0.763 314 E HN 0.044 nan 8.360 nan 0.000 0.449 315 D N 1.180 121.570 120.400 -0.016 0.000 2.092 315 D HA -0.160 4.480 4.640 0.000 0.000 0.193 315 D C 1.969 178.260 176.300 -0.015 0.000 0.994 315 D CA 0.807 54.795 54.000 -0.021 0.000 0.828 315 D CB -0.399 40.385 40.800 -0.027 0.000 0.963 315 D HN 0.090 nan 8.370 nan 0.000 0.450 316 L N 1.322 122.538 121.223 -0.011 0.000 2.042 316 L HA -0.164 4.176 4.340 0.000 0.000 0.210 316 L C 2.049 178.922 176.870 0.004 0.000 1.076 316 L CA 1.801 56.639 54.840 -0.002 0.000 0.749 316 L CB -0.721 41.337 42.059 -0.001 0.000 0.893 316 L HN -0.059 nan 8.230 nan 0.000 0.432 317 K N -0.868 119.532 120.400 0.001 0.000 2.057 317 K HA -0.212 4.108 4.320 0.000 0.000 0.207 317 K C 2.404 179.007 176.600 0.004 0.000 1.049 317 K CA 1.309 57.599 56.287 0.004 0.000 0.931 317 K CB -0.176 32.325 32.500 0.001 0.000 0.714 317 K HN 0.237 nan 8.250 nan 0.000 0.440 318 R N 0.267 120.766 120.500 -0.001 0.000 2.073 318 R HA -0.119 4.221 4.340 0.000 0.000 0.234 318 R C 2.014 178.315 176.300 0.003 0.000 1.134 318 R CA 1.767 57.866 56.100 -0.002 0.000 0.952 318 R CB -0.146 30.148 30.300 -0.009 0.000 0.850 318 R HN 0.101 nan 8.270 nan 0.000 0.433 319 V N -0.574 119.342 119.914 0.003 0.000 2.453 319 V HA -0.128 3.992 4.120 0.000 0.000 0.247 319 V C 1.992 178.100 176.094 0.024 0.000 1.048 319 V CA 1.938 64.244 62.300 0.010 0.000 1.049 319 V CB -0.310 31.516 31.823 0.005 0.000 0.672 319 V HN 0.347 nan 8.190 nan 0.000 0.457 320 T N -0.133 114.437 114.554 0.027 0.000 3.194 320 T HA 0.111 4.461 4.350 0.000 0.000 0.251 320 T C 0.908 175.625 174.700 0.028 0.000 1.132 320 T CA 0.685 62.807 62.100 0.036 0.000 1.028 320 T CB -0.604 68.288 68.868 0.041 0.000 0.976 320 T HN 0.700 nan 8.240 nan 0.000 0.535 321 Q N 0.889 120.702 119.800 0.021 0.000 2.274 321 Q HA 0.526 4.866 4.340 0.000 0.000 0.280 321 Q C 0.266 176.277 176.000 0.018 0.000 1.047 321 Q CA 0.522 56.335 55.803 0.017 0.000 0.907 321 Q CB -1.030 27.715 28.738 0.012 0.000 1.171 321 Q HN 0.724 nan 8.270 nan 0.000 0.381 322 T N -1.732 112.831 114.554 0.015 0.000 3.510 322 T HA 0.495 4.845 4.350 0.000 0.000 0.438 322 T C -0.467 174.239 174.700 0.011 0.000 1.204 322 T CA 0.142 62.250 62.100 0.014 0.000 1.043 322 T CB -1.248 nan 68.868 nan 0.000 1.406 322 T HN 2.121 nan 8.240 nan 0.000 0.427 332 S N 2.622 118.327 115.700 0.009 0.000 2.660 332 S HA 0.072 4.542 4.470 0.000 0.000 0.227 332 S C 0.898 175.531 174.600 0.055 0.000 0.948 332 S CA 0.113 58.328 58.200 0.026 0.000 0.948 332 S CB 0.144 63.349 63.200 0.008 0.000 0.779 332 S HN 0.476 nan 8.310 nan 0.000 0.487 333 D N 0.178 120.611 120.400 0.054 0.000 2.360 333 D HA 0.207 4.847 4.640 0.000 0.000 0.210 333 D C 1.761 178.165 176.300 0.173 0.000 1.047 333 D CA 0.319 54.383 54.000 0.107 0.000 0.854 333 D CB 0.156 40.985 40.800 0.048 0.000 0.936 333 D HN 0.257 nan 8.370 nan 0.000 0.514 334 M N 0.447 120.115 119.600 0.113 0.000 2.115 334 M HA 0.086 4.566 4.480 0.000 0.000 0.261 334 M C -0.843 175.524 176.300 0.111 0.000 1.079 334 M CA 1.131 56.487 55.300 0.094 0.000 1.143 334 M CB -1.810 30.817 32.600 0.045 0.000 1.332 334 M HN -0.043 nan 8.290 nan 0.000 0.421 335 P HA -0.158 nan 4.420 nan 0.000 0.215 335 P C 1.669 179.050 177.300 0.135 0.000 1.153 335 P CA 1.158 64.314 63.100 0.093 0.000 0.853 335 P CB -0.355 31.364 31.700 0.032 0.000 0.788 336 F N 0.805 120.779 119.950 0.040 0.000 2.091 336 F HA -0.288 4.239 4.527 0.000 0.000 0.299 336 F C 2.618 178.454 175.800 0.061 0.000 1.103 336 F CA 2.556 60.584 58.000 0.047 0.000 1.228 336 F CB -0.843 38.181 39.000 0.040 0.000 0.984 336 F HN -0.261 nan 8.300 nan 0.000 0.477 337 R N 0.214 120.844 120.500 0.216 0.000 2.070 337 R HA -0.163 4.177 4.340 0.000 0.000 0.233 337 R C 2.008 178.320 176.300 0.020 0.000 1.137 337 R CA 1.837 58.010 56.100 0.122 0.000 0.945 337 R CB -1.600 28.787 30.300 0.146 0.000 0.845 337 R HN 0.421 nan 8.270 nan 0.000 0.430 338 Q N 0.416 120.256 119.800 0.067 0.000 2.002 338 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 338 Q C 2.374 178.424 176.000 0.083 0.000 0.988 338 Q CA 1.867 57.727 55.803 0.095 0.000 0.843 338 Q CB -0.461 28.376 28.738 0.166 0.000 0.908 338 Q HN 0.693 nan 8.270 nan 0.000 0.420 339 I N 0.942 121.558 120.570 0.076 0.000 2.151 339 I HA -0.337 3.833 4.170 0.000 0.000 0.243 339 I C 2.483 178.528 176.117 -0.121 0.000 1.080 339 I CA 1.936 63.252 61.300 0.028 0.000 1.339 339 I CB -0.857 37.088 38.000 -0.092 0.000 1.039 339 I HN 0.349 nan 8.210 nan 0.000 0.409 340 T N -1.629 112.769 114.554 -0.259 0.000 2.737 340 T HA -0.144 4.206 4.350 0.000 0.000 0.265 340 T C 1.780 176.416 174.700 -0.107 0.000 1.038 340 T CA 0.943 62.896 62.100 -0.245 0.000 1.144 340 T CB -0.377 68.219 68.868 -0.452 0.000 0.866 340 T HN 0.216 nan 8.240 nan 0.000 0.434 341 E N 0.941 121.097 120.200 -0.074 0.000 2.085 341 E HA -0.053 4.297 4.350 0.000 0.000 0.194 341 E C 2.238 178.809 176.600 -0.047 0.000 0.994 341 E CA 0.996 57.374 56.400 -0.037 0.000 0.801 341 E CB -0.357 29.338 29.700 -0.008 0.000 0.743 341 E HN 0.407 nan 8.360 nan 0.000 0.453 342 M N 0.354 119.920 119.600 -0.056 0.000 2.213 342 M HA -0.086 4.394 4.480 0.000 0.000 0.263 342 M C 2.134 178.358 176.300 -0.127 0.000 1.062 342 M CA 1.250 56.487 55.300 -0.105 0.000 1.105 342 M CB -1.258 31.231 32.600 -0.185 0.000 1.385 342 M HN 0.021 nan 8.290 nan 0.000 0.417 343 T N 0.941 115.434 114.554 -0.102 0.000 2.777 343 T HA -0.048 4.302 4.350 0.000 0.000 0.266 343 T C 1.926 176.625 174.700 -0.003 0.000 1.040 343 T CA 1.088 63.165 62.100 -0.038 0.000 1.141 343 T CB -0.263 68.626 68.868 0.035 0.000 0.868 343 T HN 0.339 nan 8.240 nan 0.000 0.444 344 I N 0.759 121.325 120.570 -0.007 0.000 2.335 344 I HA -0.131 4.039 4.170 0.000 0.000 0.251 344 I C 2.182 178.265 176.117 -0.057 0.000 1.129 344 I CA 1.143 62.458 61.300 0.025 0.000 1.402 344 I CB -0.427 37.559 38.000 -0.022 0.000 1.069 344 I HN 0.210 nan 8.210 nan 0.000 0.424 345 L N -0.283 120.897 121.223 -0.070 0.000 2.095 345 L HA -0.129 4.211 4.340 0.000 0.000 0.204 345 L C 2.638 179.479 176.870 -0.049 0.000 1.080 345 L CA 1.243 56.037 54.840 -0.076 0.000 0.759 345 L CB -0.834 41.185 42.059 -0.066 0.000 0.914 345 L HN 0.201 nan 8.230 nan 0.000 0.439 346 T N -0.116 114.411 114.554 -0.045 0.000 2.652 346 T HA -0.192 4.158 4.350 0.000 0.000 0.267 346 T C 2.011 176.709 174.700 -0.004 0.000 1.039 346 T CA 1.653 63.733 62.100 -0.034 0.000 1.153 346 T CB -0.329 68.514 68.868 -0.042 0.000 0.863 346 T HN 0.048 nan 8.240 nan 0.000 0.428 347 V N 1.520 121.457 119.914 0.039 0.000 2.282 347 V HA -0.280 3.840 4.120 0.000 0.000 0.249 347 V C 2.640 178.768 176.094 0.056 0.000 1.057 347 V CA 1.827 64.171 62.300 0.073 0.000 1.032 347 V CB -0.812 31.083 31.823 0.119 0.000 0.645 347 V HN 0.510 nan 8.190 nan 0.000 0.447 348 Q N -0.827 118.989 119.800 0.027 0.000 2.045 348 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 348 Q C 2.286 178.239 176.000 -0.077 0.000 0.991 348 Q CA 1.684 57.459 55.803 -0.047 0.000 0.851 348 Q CB -0.313 28.340 28.738 -0.142 0.000 0.911 348 Q HN 0.405 nan 8.270 nan 0.000 0.418 349 L N 0.471 121.659 121.223 -0.059 0.000 2.012 349 L HA -0.215 4.125 4.340 0.000 0.000 0.210 349 L C 2.163 178.898 176.870 -0.225 0.000 1.073 349 L CA 1.665 56.453 54.840 -0.087 0.000 0.748 349 L CB -0.936 41.143 42.059 0.034 0.000 0.891 349 L HN 0.312 nan 8.230 nan 0.000 0.431 350 I N -1.763 118.732 120.570 -0.125 0.000 2.208 350 I HA -0.290 3.880 4.170 0.000 0.000 0.245 350 I C 2.432 178.467 176.117 -0.138 0.000 1.097 350 I CA 0.844 62.075 61.300 -0.116 0.000 1.363 350 I CB -0.530 37.436 38.000 -0.057 0.000 1.051 350 I HN 0.054 nan 8.210 nan 0.000 0.413 351 V N 0.681 120.510 119.914 -0.141 0.000 2.270 351 V HA -0.225 3.895 4.120 0.000 0.000 0.245 351 V C 2.591 178.511 176.094 -0.291 0.000 1.043 351 V CA 1.780 63.976 62.300 -0.174 0.000 1.014 351 V CB -0.562 31.215 31.823 -0.078 0.000 0.645 351 V HN 0.372 nan 8.190 nan 0.000 0.447 352 E N -0.482 119.518 120.200 -0.334 0.000 2.118 352 E HA -0.256 4.094 4.350 0.000 0.000 0.195 352 E C 1.992 178.203 176.600 -0.650 0.000 0.992 352 E CA 1.573 57.701 56.400 -0.454 0.000 0.804 352 E CB -0.407 29.018 29.700 -0.458 0.000 0.741 352 E HN 0.651 nan 8.360 nan 0.000 0.458 353 F N 1.360 120.775 119.950 -0.893 0.000 2.134 353 F HA -0.178 4.349 4.527 0.000 0.000 0.299 353 F C 2.234 177.739 175.800 -0.493 0.000 1.097 353 F CA 1.508 59.084 58.000 -0.707 0.000 1.264 353 F CB -0.252 38.468 39.000 -0.467 0.000 1.001 353 F HN -0.016 nan 8.300 nan 0.000 0.479 354 A N 0.133 122.724 122.820 -0.383 0.000 1.978 354 A HA -0.220 4.100 4.320 0.000 0.000 0.220 354 A C 2.214 179.237 177.584 -0.936 0.000 1.170 354 A CA 1.929 53.602 52.037 -0.608 0.000 0.636 354 A CB -0.645 17.978 19.000 -0.629 0.000 0.810 354 A HN 0.494 nan 8.150 nan 0.000 0.448 355 K N -0.973 118.961 120.400 -0.775 0.000 2.167 355 K HA -0.003 4.317 4.320 0.000 0.000 0.203 355 K C 1.647 178.058 176.600 -0.315 0.000 1.052 355 K CA 0.683 56.644 56.287 -0.543 0.000 0.956 355 K CB -0.220 32.101 32.500 -0.299 0.000 0.735 355 K HN 0.428 nan 8.250 nan 0.000 0.451 356 G N 1.180 109.679 108.800 -0.502 0.000 3.186 356 G HA2 0.032 3.992 3.960 0.000 0.000 0.214 356 G HA3 0.032 3.992 3.960 0.000 0.000 0.214 356 G C 0.032 174.783 174.900 -0.248 0.000 1.222 356 G CA -0.009 44.785 45.100 -0.511 0.000 0.921 356 G HN 0.036 nan 8.290 nan 0.000 0.504 357 L N 0.618 121.753 121.223 -0.148 0.000 2.295 357 L HA 0.333 4.673 4.340 0.000 0.000 0.285 357 L C -2.208 174.838 176.870 0.294 0.000 1.035 357 L CA -2.201 52.704 54.840 0.107 0.000 0.806 357 L CB 2.208 44.358 42.059 0.152 0.000 1.214 357 L HN -0.148 nan 8.230 nan 0.000 0.426 358 P HA 0.073 nan 4.420 nan 0.000 0.262 358 P C 0.726 178.125 177.300 0.164 0.000 1.199 358 P CA 0.716 63.935 63.100 0.197 0.000 0.763 358 P CB 0.791 32.565 31.700 0.124 0.000 0.790 359 G N 2.709 111.562 108.800 0.088 0.000 2.234 359 G HA2 -0.367 3.593 3.960 0.000 0.000 0.235 359 G HA3 -0.367 3.593 3.960 0.000 0.000 0.235 359 G C 0.870 175.825 174.900 0.092 0.000 0.997 359 G CA 0.084 45.181 45.100 -0.006 0.000 0.623 359 G HN 0.476 nan 8.290 nan 0.000 0.514 360 F N 2.243 122.302 119.950 0.180 0.000 2.102 360 F HA 0.245 4.772 4.527 0.000 0.000 0.298 360 F C 2.717 178.594 175.800 0.128 0.000 1.105 360 F CA 2.577 60.736 58.000 0.266 0.000 1.239 360 F CB -0.343 38.794 39.000 0.227 0.000 0.991 360 F HN 0.336 nan 8.300 nan 0.000 0.474 361 A N -0.296 122.630 122.820 0.178 0.000 2.225 361 A HA -0.156 4.164 4.320 0.000 0.000 0.215 361 A C 1.915 179.483 177.584 -0.027 0.000 1.164 361 A CA 1.141 53.222 52.037 0.072 0.000 0.710 361 A CB -0.759 18.305 19.000 0.105 0.000 0.780 361 A HN 0.478 nan 8.150 nan 0.000 0.473 362 K N -0.426 119.944 120.400 -0.050 0.000 2.505 362 K HA 0.260 4.580 4.320 0.000 0.000 0.192 362 K C -0.298 176.242 176.600 -0.100 0.000 1.025 362 K CA 0.111 56.360 56.287 -0.063 0.000 1.086 362 K CB 0.063 32.528 32.500 -0.060 0.000 0.840 362 K HN 0.494 nan 8.250 nan 0.000 0.514 363 I N 1.222 121.686 120.570 -0.176 0.000 2.498 363 I HA 0.031 4.201 4.170 0.000 0.000 0.301 363 I C 0.637 176.660 176.117 -0.156 0.000 0.984 363 I CA -0.864 60.316 61.300 -0.199 0.000 1.204 363 I CB 1.696 39.474 38.000 -0.369 0.000 1.362 363 I HN 0.006 nan 8.210 nan 0.000 0.471 364 S N 4.180 119.818 115.700 -0.103 0.000 2.562 364 S HA 0.054 4.524 4.470 0.000 0.000 0.281 364 S C 0.760 175.317 174.600 -0.071 0.000 1.333 364 S CA -0.318 57.842 58.200 -0.067 0.000 1.052 364 S CB 1.191 64.365 63.200 -0.043 0.000 0.884 364 S HN 0.715 nan 8.310 nan 0.000 0.506 365 Q N 1.703 121.478 119.800 -0.041 0.000 2.152 365 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 365 Q C 2.339 178.331 176.000 -0.013 0.000 0.985 365 Q CA 1.754 57.546 55.803 -0.018 0.000 0.863 365 Q CB -0.411 28.328 28.738 0.001 0.000 0.904 365 Q HN 0.900 nan 8.270 nan 0.000 0.422 366 S N 0.657 116.347 115.700 -0.016 0.000 2.353 366 S HA -0.192 4.278 4.470 0.000 0.000 0.222 366 S C 1.390 175.983 174.600 -0.012 0.000 1.035 366 S CA 1.708 59.902 58.200 -0.010 0.000 1.025 366 S CB -0.156 63.038 63.200 -0.010 0.000 0.902 366 S HN 0.326 nan 8.310 nan 0.000 0.440 367 D N 0.876 121.259 120.400 -0.030 0.000 2.097 367 D HA -0.069 4.571 4.640 0.000 0.000 0.197 367 D C 2.323 178.600 176.300 -0.038 0.000 0.984 367 D CA 1.019 55.000 54.000 -0.032 0.000 0.826 367 D CB -0.631 40.140 40.800 -0.048 0.000 0.973 367 D HN 0.580 nan 8.370 nan 0.000 0.460 368 Q N 0.306 120.050 119.800 -0.092 0.000 2.096 368 Q HA -0.166 4.174 4.340 0.000 0.000 0.208 368 Q C 2.412 178.489 176.000 0.128 0.000 0.993 368 Q CA 0.971 56.736 55.803 -0.063 0.000 0.862 368 Q CB -0.202 28.480 28.738 -0.093 0.000 0.915 368 Q HN 0.386 nan 8.270 nan 0.000 0.416 369 I N 0.054 120.666 120.570 0.071 0.000 2.676 369 I HA -0.186 3.984 4.170 0.000 0.000 0.259 369 I C 1.573 177.717 176.117 0.046 0.000 1.194 369 I CA 1.015 62.353 61.300 0.063 0.000 1.473 369 I CB 0.075 38.096 38.000 0.033 0.000 1.096 369 I HN 0.138 nan 8.210 nan 0.000 0.443 370 T N 1.659 116.235 114.554 0.036 0.000 2.732 370 T HA -0.041 4.309 4.350 0.000 0.000 0.261 370 T C 1.870 176.594 174.700 0.039 0.000 1.040 370 T CA 1.448 63.565 62.100 0.029 0.000 1.145 370 T CB -0.173 68.706 68.868 0.017 0.000 0.866 370 T HN 0.279 nan 8.240 nan 0.000 0.427 371 L N 0.696 121.950 121.223 0.053 0.000 1.994 371 L HA -0.051 4.289 4.340 0.000 0.000 0.208 371 L C 2.597 179.498 176.870 0.052 0.000 1.071 371 L CA 1.247 56.119 54.840 0.053 0.000 0.745 371 L CB -0.701 41.402 42.059 0.074 0.000 0.892 371 L HN 0.247 nan 8.230 nan 0.000 0.431 372 L N -0.268 121.015 121.223 0.100 0.000 2.043 372 L HA -0.269 4.071 4.340 0.000 0.000 0.212 372 L C 2.765 179.655 176.870 0.034 0.000 1.075 372 L CA 1.488 56.357 54.840 0.048 0.000 0.752 372 L CB -0.629 41.469 42.059 0.064 0.000 0.891 372 L HN 0.311 nan 8.230 nan 0.000 0.432 373 K N -0.240 120.184 120.400 0.040 0.000 2.147 373 K HA -0.139 4.181 4.320 0.000 0.000 0.205 373 K C 2.008 178.664 176.600 0.093 0.000 1.049 373 K CA 1.434 57.750 56.287 0.048 0.000 0.936 373 K CB -0.041 32.478 32.500 0.030 0.000 0.722 373 K HN 0.318 nan 8.250 nan 0.000 0.446 374 A N 0.636 123.490 122.820 0.056 0.000 2.030 374 A HA -0.079 4.241 4.320 0.000 0.000 0.215 374 A C 2.414 180.011 177.584 0.022 0.000 1.164 374 A CA 0.937 52.997 52.037 0.038 0.000 0.697 374 A CB -0.510 18.499 19.000 0.015 0.000 0.827 374 A HN 0.572 nan 8.150 nan 0.000 0.457 375 C N -0.269 119.042 119.300 0.018 0.000 2.485 375 C HA 0.041 4.501 4.460 0.000 0.000 0.278 375 C C 2.964 177.972 174.990 0.031 0.000 1.356 375 C CA 0.837 59.852 59.018 -0.005 0.000 1.747 375 C CB -1.193 26.521 27.740 -0.044 0.000 2.001 375 C HN 0.672 nan 8.230 nan 0.000 0.501 376 S N 3.574 119.330 115.700 0.094 0.000 2.393 376 S HA -0.308 4.162 4.470 0.000 0.000 0.235 376 S C 1.908 176.654 174.600 0.243 0.000 1.061 376 S CA 2.887 61.196 58.200 0.181 0.000 1.129 376 S CB -1.502 61.852 63.200 0.257 0.000 1.011 376 S HN 1.061 nan 8.310 nan 0.000 0.436 377 S N 1.508 117.345 115.700 0.227 0.000 2.428 377 S HA 0.019 4.489 4.470 0.000 0.000 0.230 377 S C 1.771 176.299 174.600 -0.121 0.000 1.014 377 S CA 0.815 58.979 58.200 -0.060 0.000 0.957 377 S CB -0.552 62.314 63.200 -0.556 0.000 0.784 377 S HN 0.722 nan 8.310 nan 0.000 0.499 378 E N 0.697 120.841 120.200 -0.094 0.000 2.158 378 E HA 0.022 4.372 4.350 0.000 0.000 0.191 378 E C 1.964 178.520 176.600 -0.074 0.000 0.982 378 E CA 0.878 57.209 56.400 -0.115 0.000 0.823 378 E CB -0.108 29.534 29.700 -0.097 0.000 0.766 378 E HN 0.405 nan 8.360 nan 0.000 0.468 379 V N 1.745 121.637 119.914 -0.036 0.000 2.407 379 V HA -0.202 3.918 4.120 0.000 0.000 0.245 379 V C 2.355 178.441 176.094 -0.013 0.000 1.041 379 V CA 1.410 63.697 62.300 -0.023 0.000 1.040 379 V CB -0.340 31.459 31.823 -0.040 0.000 0.671 379 V HN 0.349 nan 8.190 nan 0.000 0.455 380 M N -1.067 118.530 119.600 -0.005 0.000 2.426 380 M HA -0.240 4.240 4.480 0.000 0.000 0.261 380 M C 1.879 178.172 176.300 -0.012 0.000 1.068 380 M CA 1.790 57.092 55.300 0.004 0.000 1.066 380 M CB -0.092 32.541 32.600 0.055 0.000 1.399 380 M HN 0.282 nan 8.290 nan 0.000 0.449 381 M N 0.204 119.782 119.600 -0.037 0.000 2.248 381 M HA 0.082 4.562 4.480 0.000 0.000 0.265 381 M C 1.727 178.107 176.300 0.133 0.000 1.079 381 M CA 1.377 56.641 55.300 -0.060 0.000 1.150 381 M CB -0.669 31.780 32.600 -0.251 0.000 1.366 381 M HN 0.305 nan 8.290 nan 0.000 0.433 382 L N -0.954 120.359 121.223 0.151 0.000 2.046 382 L HA -0.203 4.137 4.340 0.000 0.000 0.208 382 L C 2.262 179.268 176.870 0.227 0.000 1.077 382 L CA 1.197 56.207 54.840 0.283 0.000 0.747 382 L CB -0.573 41.617 42.059 0.219 0.000 0.896 382 L HN 0.255 nan 8.230 nan 0.000 0.432 383 R N -0.845 119.711 120.500 0.094 0.000 2.189 383 R HA -0.080 4.260 4.340 0.000 0.000 0.218 383 R C 2.148 178.469 176.300 0.035 0.000 1.074 383 R CA 0.657 56.771 56.100 0.024 0.000 0.991 383 R CB -0.308 29.974 30.300 -0.030 0.000 0.883 383 R HN 0.173 nan 8.270 nan 0.000 0.457 384 V N 0.620 120.576 119.914 0.071 0.000 2.719 384 V HA -0.025 4.095 4.120 0.000 0.000 0.252 384 V C 2.013 178.194 176.094 0.146 0.000 1.065 384 V CA 1.515 63.862 62.300 0.079 0.000 1.086 384 V CB 0.021 31.884 31.823 0.066 0.000 0.700 384 V HN 0.355 nan 8.190 nan 0.000 0.467 385 A N 0.223 123.161 122.820 0.197 0.000 1.902 385 A HA -0.206 4.114 4.320 0.000 0.000 0.217 385 A C 2.263 179.945 177.584 0.163 0.000 1.181 385 A CA 1.815 53.970 52.037 0.197 0.000 0.623 385 A CB -0.573 18.573 19.000 0.243 0.000 0.818 385 A HN 0.544 nan 8.150 nan 0.000 0.443 386 R N -0.990 119.541 120.500 0.053 0.000 2.193 386 R HA -0.024 4.316 4.340 0.000 0.000 0.229 386 R C 0.920 177.222 176.300 0.004 0.000 1.110 386 R CA 0.944 56.993 56.100 -0.085 0.000 0.988 386 R CB -0.024 30.111 30.300 -0.274 0.000 0.871 386 R HN 0.231 nan 8.270 nan 0.000 0.458 387 R N -0.389 120.146 120.500 0.058 0.000 2.552 387 R HA 0.087 4.427 4.340 0.000 0.000 0.314 387 R C -0.617 175.758 176.300 0.126 0.000 1.041 387 R CA -0.224 55.917 56.100 0.068 0.000 1.076 387 R CB -0.236 30.094 30.300 0.051 0.000 1.290 387 R HN 0.152 nan 8.270 nan 0.000 0.563 388 Y N 1.088 121.408 120.300 0.033 0.000 2.299 388 Y HA 0.269 4.819 4.550 0.000 0.000 0.326 388 Y C -0.538 175.353 175.900 -0.015 0.000 1.164 388 Y CA -1.253 56.856 58.100 0.016 0.000 1.234 388 Y CB 1.051 39.511 38.460 -0.001 0.000 1.219 388 Y HN -0.047 nan 8.280 nan 0.000 0.497 389 D N 4.383 124.218 120.400 -0.943 0.000 2.462 389 D HA 0.424 5.064 4.640 0.000 0.000 0.245 389 D C 0.322 175.967 176.300 -1.091 0.000 1.122 389 D CA 0.048 53.618 54.000 -0.716 0.000 0.864 389 D CB 1.420 42.008 40.800 -0.353 0.000 1.098 389 D HN 0.741 nan 8.370 nan 0.000 0.541 390 A N 3.805 126.074 122.820 -0.919 0.000 1.933 390 A HA -0.008 4.312 4.320 0.000 0.000 0.218 390 A C 2.181 179.563 177.584 -0.335 0.000 1.175 390 A CA 1.780 53.412 52.037 -0.675 0.000 0.628 390 A CB -0.769 17.700 19.000 -0.884 0.000 0.814 390 A HN 0.678 nan 8.150 nan 0.000 0.444 391 A N -0.455 122.220 122.820 -0.242 0.000 1.917 391 A HA -0.149 4.171 4.320 0.000 0.000 0.219 391 A C 2.227 179.737 177.584 -0.124 0.000 1.182 391 A CA 2.608 54.569 52.037 -0.128 0.000 0.633 391 A CB -1.056 17.893 19.000 -0.085 0.000 0.819 391 A HN 0.835 nan 8.150 nan 0.000 0.448 392 T N -4.979 109.470 114.554 -0.174 0.000 3.054 392 T HA 0.273 4.623 4.350 0.000 0.000 0.255 392 T C 0.383 175.019 174.700 -0.107 0.000 1.035 392 T CA 0.717 62.746 62.100 -0.118 0.000 0.941 392 T CB 0.290 69.100 68.868 -0.095 0.000 1.026 392 T HN 0.374 nan 8.240 nan 0.000 0.533 393 D N 1.744 122.035 120.400 -0.182 0.000 2.772 393 D HA -0.164 4.476 4.640 0.000 0.000 0.233 393 D C 0.053 176.396 176.300 0.072 0.000 1.143 393 D CA 0.965 54.961 54.000 -0.006 0.000 0.700 393 D CB -1.352 39.491 40.800 0.071 0.000 1.076 393 D HN 0.774 nan 8.370 nan 0.000 0.430 394 S N -2.488 113.168 115.700 -0.073 0.000 2.709 394 S HA 0.834 5.304 4.470 0.000 0.000 0.302 394 S C -0.175 174.490 174.600 0.107 0.000 1.127 394 S CA -0.737 57.505 58.200 0.071 0.000 0.905 394 S CB 2.582 65.814 63.200 0.052 0.000 1.151 394 S HN 0.069 nan 8.310 nan 0.000 0.510 395 V N 1.091 121.161 119.914 0.260 0.000 2.513 395 V HA 0.480 4.600 4.120 0.000 0.000 0.299 395 V C -0.683 175.614 176.094 0.337 0.000 1.035 395 V CA -0.728 61.759 62.300 0.312 0.000 0.889 395 V CB 1.269 33.337 31.823 0.409 0.000 0.988 395 V HN 0.793 nan 8.190 nan 0.000 0.440 396 L N 4.793 126.168 121.223 0.253 0.000 2.262 396 L HA 0.489 4.829 4.340 0.000 0.000 0.288 396 L C -0.509 176.552 176.870 0.318 0.000 1.035 396 L CA -0.183 54.806 54.840 0.249 0.000 0.820 396 L CB 0.660 42.791 42.059 0.119 0.000 1.204 396 L HN 0.445 nan 8.230 nan 0.000 0.424 397 F N 1.548 121.480 119.950 -0.030 0.000 2.444 397 F HA 0.124 4.651 4.527 0.000 0.000 0.331 397 F C 1.529 177.301 175.800 -0.046 0.000 1.167 397 F CA -0.178 57.760 58.000 -0.104 0.000 1.262 397 F CB 0.691 39.536 39.000 -0.259 0.000 1.196 397 F HN 0.537 nan 8.300 nan 0.000 0.583 398 A N 1.826 124.703 122.820 0.097 0.000 2.194 398 A HA -0.222 4.098 4.320 0.000 0.000 0.220 398 A C 1.569 179.191 177.584 0.062 0.000 1.162 398 A CA 1.704 53.767 52.037 0.044 0.000 0.674 398 A CB -1.112 17.885 19.000 -0.005 0.000 0.789 398 A HN 0.721 nan 8.150 nan 0.000 0.470 399 N N -1.212 117.552 118.700 0.105 0.000 2.276 399 N HA -0.027 4.713 4.740 0.000 0.000 0.212 399 N C -0.035 175.523 175.510 0.080 0.000 1.127 399 N CA 0.254 53.354 53.050 0.082 0.000 0.834 399 N CB -0.543 38.000 38.487 0.093 0.000 1.014 399 N HN 0.274 nan 8.380 nan 0.000 0.491 400 N N 0.131 118.883 118.700 0.087 0.000 2.741 400 N HA -0.142 4.598 4.740 0.000 0.000 0.251 400 N C -1.064 174.496 175.510 0.084 0.000 1.112 400 N CA 0.770 53.863 53.050 0.073 0.000 0.750 400 N CB -0.742 37.771 38.487 0.043 0.000 1.119 400 N HN 0.555 nan 8.380 nan 0.000 0.561 401 Q N 0.072 119.947 119.800 0.125 0.000 2.230 401 Q HA 0.635 4.975 4.340 0.000 0.000 0.253 401 Q C 0.025 176.135 176.000 0.183 0.000 0.919 401 Q CA -0.298 55.582 55.803 0.128 0.000 0.908 401 Q CB 1.659 30.501 28.738 0.172 0.000 1.245 401 Q HN 0.307 nan 8.270 nan 0.000 0.437 402 A N 3.121 126.014 122.820 0.120 0.000 2.260 402 A HA 0.499 4.819 4.320 0.000 0.000 0.308 402 A C -1.237 176.432 177.584 0.142 0.000 1.254 402 A CA -0.360 51.762 52.037 0.141 0.000 0.874 402 A CB 0.152 19.180 19.000 0.048 0.000 1.153 402 A HN 0.537 nan 8.150 nan 0.000 0.527 403 Y N 1.917 122.186 120.300 -0.052 0.000 2.342 403 Y HA 0.411 4.961 4.550 0.000 0.000 0.338 403 Y C 1.274 177.263 175.900 0.149 0.000 0.965 403 Y CA -0.561 57.525 58.100 -0.023 0.000 1.159 403 Y CB 1.502 39.895 38.460 -0.112 0.000 1.157 403 Y HN 0.783 nan 8.280 nan 0.000 0.486 404 T N -0.316 114.334 114.554 0.160 0.000 2.881 404 T HA 0.247 4.597 4.350 0.000 0.000 0.278 404 T C 1.378 176.205 174.700 0.212 0.000 0.982 404 T CA -0.968 61.220 62.100 0.147 0.000 0.989 404 T CB 1.141 70.040 68.868 0.052 0.000 1.058 404 T HN 0.759 nan 8.240 nan 0.000 0.529 405 R N 0.269 120.851 120.500 0.136 0.000 2.200 405 R HA -0.160 4.180 4.340 0.000 0.000 0.234 405 R C 0.831 177.219 176.300 0.147 0.000 1.127 405 R CA 1.761 57.934 56.100 0.122 0.000 0.989 405 R CB -0.540 29.798 30.300 0.063 0.000 0.869 405 R HN 0.622 nan 8.270 nan 0.000 0.459 406 D N 0.487 120.949 120.400 0.104 0.000 2.194 406 D HA -0.065 4.575 4.640 0.000 0.000 0.204 406 D C 1.207 177.551 176.300 0.072 0.000 0.964 406 D CA 0.729 54.773 54.000 0.073 0.000 0.846 406 D CB -0.126 40.691 40.800 0.029 0.000 0.962 406 D HN 0.314 nan 8.370 nan 0.000 0.490 407 N N 0.086 118.829 118.700 0.071 0.000 2.106 407 N HA -0.147 4.593 4.740 0.000 0.000 0.188 407 N C 1.736 177.298 175.510 0.087 0.000 1.029 407 N CA 0.693 53.737 53.050 -0.010 0.000 0.848 407 N CB -0.728 37.651 38.487 -0.181 0.000 1.007 407 N HN 0.298 nan 8.380 nan 0.000 0.423 408 Y N 1.337 121.703 120.300 0.110 0.000 2.333 408 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 408 Y C 2.477 178.449 175.900 0.120 0.000 1.144 408 Y CA 0.966 59.156 58.100 0.150 0.000 1.228 408 Y CB -0.112 38.439 38.460 0.153 0.000 0.985 408 Y HN 0.004 nan 8.280 nan 0.000 0.542 409 R N 1.100 121.734 120.500 0.224 0.000 2.127 409 R HA -0.140 4.200 4.340 0.000 0.000 0.219 409 R C 2.004 178.378 176.300 0.123 0.000 1.133 409 R CA 2.049 58.240 56.100 0.152 0.000 0.890 409 R CB -0.668 29.694 30.300 0.103 0.000 0.804 409 R HN 0.116 nan 8.270 nan 0.000 0.443 410 K N -0.250 120.200 120.400 0.082 0.000 2.108 410 K HA -0.278 4.042 4.320 0.000 0.000 0.219 410 K C 1.828 178.482 176.600 0.090 0.000 1.054 410 K CA 2.283 58.606 56.287 0.061 0.000 0.945 410 K CB -0.616 31.899 32.500 0.025 0.000 0.728 410 K HN 0.459 nan 8.250 nan 0.000 0.462 411 A N 0.077 122.965 122.820 0.114 0.000 2.239 411 A HA 0.131 4.451 4.320 0.000 0.000 0.209 411 A C 1.417 179.157 177.584 0.260 0.000 1.171 411 A CA 1.110 53.265 52.037 0.197 0.000 0.768 411 A CB -0.555 18.541 19.000 0.160 0.000 0.790 411 A HN 0.571 nan 8.150 nan 0.000 0.478 412 G N -1.771 107.141 108.800 0.186 0.000 2.148 412 G HA2 -0.257 3.703 3.960 0.000 0.000 0.254 412 G HA3 -0.257 3.703 3.960 0.000 0.000 0.254 412 G C 0.538 175.575 174.900 0.228 0.000 0.981 412 G CA 0.566 45.775 45.100 0.181 0.000 0.670 412 G HN 0.366 nan 8.290 nan 0.000 0.528 413 M N 0.045 119.802 119.600 0.263 0.000 2.453 413 M HA 0.413 4.893 4.480 0.000 0.000 0.239 413 M C 2.325 178.817 176.300 0.320 0.000 1.151 413 M CA 0.555 56.047 55.300 0.321 0.000 0.989 413 M CB -0.216 32.620 32.600 0.393 0.000 1.548 413 M HN 0.520 nan 8.290 nan 0.000 0.479 414 A N 0.040 123.013 122.820 0.254 0.000 2.148 414 A HA -0.228 4.092 4.320 0.000 0.000 0.222 414 A C 1.969 179.657 177.584 0.174 0.000 1.161 414 A CA 1.503 53.660 52.037 0.199 0.000 0.662 414 A CB -0.884 18.209 19.000 0.155 0.000 0.799 414 A HN 0.587 nan 8.150 nan 0.000 0.466 415 Y N -0.798 119.553 120.300 0.085 0.000 2.243 415 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 415 Y C 2.179 178.094 175.900 0.025 0.000 1.124 415 Y CA 1.629 59.756 58.100 0.046 0.000 1.159 415 Y CB -0.208 38.276 38.460 0.041 0.000 1.008 415 Y HN 0.027 nan 8.280 nan 0.000 0.527 416 V N -0.009 119.841 119.914 -0.106 0.000 2.871 416 V HA -0.147 3.973 4.120 0.000 0.000 0.256 416 V C 2.115 178.087 176.094 -0.203 0.000 1.082 416 V CA 1.210 63.384 62.300 -0.211 0.000 1.105 416 V CB -0.368 31.468 31.823 0.022 0.000 0.713 416 V HN 0.460 nan 8.190 nan 0.000 0.473 417 I N -0.083 120.399 120.570 -0.146 0.000 2.233 417 I HA -0.096 4.074 4.170 0.000 0.000 0.243 417 I C 2.360 178.382 176.117 -0.158 0.000 1.093 417 I CA 1.461 62.627 61.300 -0.223 0.000 1.380 417 I CB -0.370 37.499 38.000 -0.219 0.000 1.067 417 I HN 0.198 nan 8.210 nan 0.000 0.413 418 E N 0.413 120.545 120.200 -0.113 0.000 2.160 418 E HA -0.235 4.115 4.350 0.000 0.000 0.195 418 E C 1.870 178.427 176.600 -0.072 0.000 0.991 418 E CA 1.218 57.572 56.400 -0.076 0.000 0.810 418 E CB -0.360 29.301 29.700 -0.065 0.000 0.742 418 E HN 0.528 nan 8.360 nan 0.000 0.466 419 D N -0.475 119.849 120.400 -0.126 0.000 2.183 419 D HA -0.069 4.571 4.640 0.000 0.000 0.205 419 D C 2.054 178.334 176.300 -0.032 0.000 0.962 419 D CA 0.183 54.123 54.000 -0.101 0.000 0.849 419 D CB 0.185 40.873 40.800 -0.187 0.000 0.978 419 D HN 0.099 nan 8.370 nan 0.000 0.488 420 L N 0.623 121.788 121.223 -0.097 0.000 2.093 420 L HA -0.133 4.207 4.340 0.000 0.000 0.208 420 L C 2.128 178.986 176.870 -0.019 0.000 1.085 420 L CA 1.025 55.821 54.840 -0.073 0.000 0.755 420 L CB -0.182 41.785 42.059 -0.154 0.000 0.904 420 L HN -0.019 nan 8.230 nan 0.000 0.435 421 L N -1.252 119.931 121.223 -0.067 0.000 2.156 421 L HA -0.157 4.183 4.340 0.000 0.000 0.208 421 L C 2.431 179.216 176.870 -0.141 0.000 1.095 421 L CA 1.754 56.527 54.840 -0.113 0.000 0.770 421 L CB -0.755 41.275 42.059 -0.049 0.000 0.914 421 L HN 0.470 nan 8.230 nan 0.000 0.439 422 H N -1.873 117.133 119.070 -0.108 0.000 2.357 422 H HA -0.239 4.317 4.556 0.000 0.000 0.301 422 H C 2.067 177.350 175.328 -0.076 0.000 1.082 422 H CA 1.823 57.819 56.048 -0.088 0.000 1.342 422 H CB -0.200 29.535 29.762 -0.045 0.000 1.389 422 H HN 0.277 nan 8.280 nan 0.000 0.511 423 F N 0.321 120.230 119.950 -0.068 0.000 2.216 423 F HA -0.187 4.340 4.527 0.000 0.000 0.300 423 F C 2.077 177.754 175.800 -0.205 0.000 1.085 423 F CA 1.332 59.271 58.000 -0.102 0.000 1.326 423 F CB -0.786 38.180 39.000 -0.056 0.000 1.027 423 F HN 0.322 nan 8.300 nan 0.000 0.497 424 C N 0.832 119.941 119.300 -0.319 0.000 2.453 424 C HA -0.101 4.359 4.460 0.000 0.000 0.277 424 C C 2.779 177.370 174.990 -0.664 0.000 1.262 424 C CA 0.983 59.649 59.018 -0.585 0.000 1.718 424 C CB -1.203 25.973 27.740 -0.940 0.000 2.031 424 C HN 0.437 nan 8.230 nan 0.000 0.480 425 R N -0.210 119.893 120.500 -0.662 0.000 2.091 425 R HA -0.177 4.163 4.340 0.000 0.000 0.238 425 R C 2.047 178.205 176.300 -0.237 0.000 1.136 425 R CA 1.827 57.699 56.100 -0.380 0.000 0.959 425 R CB -0.679 29.438 30.300 -0.305 0.000 0.856 425 R HN 0.530 nan 8.270 nan 0.000 0.437 426 C N 0.242 119.317 119.300 -0.375 0.000 2.432 426 C HA 0.044 4.504 4.460 0.000 0.000 0.282 426 C C 2.468 177.286 174.990 -0.287 0.000 1.388 426 C CA 0.396 59.226 59.018 -0.313 0.000 1.777 426 C CB -0.460 27.071 27.740 -0.348 0.000 1.882 426 C HN 0.450 nan 8.230 nan 0.000 0.520 427 M N -1.201 118.172 119.600 -0.377 0.000 2.476 427 M HA 0.025 4.505 4.480 0.000 0.000 0.262 427 M C 1.870 178.154 176.300 -0.026 0.000 1.111 427 M CA 1.047 56.172 55.300 -0.291 0.000 1.127 427 M CB -1.087 31.258 32.600 -0.424 0.000 1.376 427 M HN 0.504 nan 8.290 nan 0.000 0.465 428 Y N 1.953 122.180 120.300 -0.123 0.000 2.084 428 Y HA -0.241 4.309 4.550 0.000 0.000 0.279 428 Y C 2.738 178.635 175.900 -0.005 0.000 1.119 428 Y CA 2.426 60.527 58.100 0.001 0.000 1.101 428 Y CB -0.641 37.849 38.460 0.050 0.000 0.989 428 Y HN 0.352 nan 8.280 nan 0.000 0.484 429 S N -0.216 115.489 115.700 0.008 0.000 2.465 429 S HA -0.282 4.188 4.470 0.000 0.000 0.241 429 S C 1.994 176.536 174.600 -0.098 0.000 1.000 429 S CA 1.401 59.545 58.200 -0.093 0.000 0.964 429 S CB -0.807 62.385 63.200 -0.014 0.000 0.763 429 S HN 0.601 nan 8.310 nan 0.000 0.512 430 M N 0.821 120.371 119.600 -0.083 0.000 2.159 430 M HA 0.144 4.624 4.480 0.000 0.000 0.263 430 M C 0.233 176.503 176.300 -0.051 0.000 1.063 430 M CA 1.144 56.396 55.300 -0.079 0.000 1.110 430 M CB -0.601 31.934 32.600 -0.108 0.000 1.374 430 M HN 0.251 nan 8.290 nan 0.000 0.411 431 M N 1.351 120.924 119.600 -0.046 0.000 3.355 431 M HA -0.219 4.261 4.480 0.000 0.000 0.169 431 M C -1.250 175.112 176.300 0.105 0.000 1.360 431 M CA 1.147 56.442 55.300 -0.008 0.000 0.874 431 M CB -2.263 30.306 32.600 -0.051 0.000 1.274 431 M HN 0.350 nan 8.290 nan 0.000 0.621 432 M N 0.744 120.472 119.600 0.213 0.000 2.478 432 M HA 0.444 4.924 4.480 0.000 0.000 0.327 432 M C 0.532 177.084 176.300 0.420 0.000 1.187 432 M CA -0.674 54.850 55.300 0.373 0.000 1.022 432 M CB 1.796 34.512 32.600 0.193 0.000 1.629 432 M HN 0.437 nan 8.290 nan 0.000 0.461 433 D N 0.144 120.750 120.400 0.343 0.000 2.277 433 D HA 0.184 4.824 4.640 0.000 0.000 0.250 433 D C 0.296 176.672 176.300 0.127 0.000 1.032 433 D CA -0.617 53.437 54.000 0.090 0.000 0.947 433 D CB 0.445 41.194 40.800 -0.085 0.000 1.159 433 D HN 0.465 nan 8.370 nan 0.000 0.460 434 N N 0.395 119.148 118.700 0.089 0.000 2.417 434 N HA -0.124 4.616 4.740 0.000 0.000 0.187 434 N C 1.506 177.051 175.510 0.058 0.000 1.027 434 N CA 0.527 53.633 53.050 0.092 0.000 0.891 434 N CB -0.022 38.484 38.487 0.031 0.000 0.956 434 N HN 0.283 nan 8.380 nan 0.000 0.442 435 V N 1.138 120.992 119.914 -0.100 0.000 2.302 435 V HA -0.189 3.931 4.120 0.000 0.000 0.243 435 V C 1.801 177.831 176.094 -0.106 0.000 1.036 435 V CA 1.395 63.538 62.300 -0.262 0.000 1.020 435 V CB -0.656 30.642 31.823 -0.875 0.000 0.657 435 V HN 0.332 nan 8.190 nan 0.000 0.453 436 H N -1.310 117.737 119.070 -0.039 0.000 2.287 436 H HA -0.283 4.273 4.556 0.000 0.000 0.292 436 H C 2.291 177.643 175.328 0.041 0.000 1.068 436 H CA 2.549 58.601 56.048 0.007 0.000 1.192 436 H CB -0.519 29.253 29.762 0.017 0.000 1.360 436 H HN 0.358 nan 8.280 nan 0.000 0.516 437 Y N 0.480 120.887 120.300 0.177 0.000 2.096 437 Y HA -0.381 4.169 4.550 0.000 0.000 0.276 437 Y C 2.806 178.747 175.900 0.068 0.000 1.209 437 Y CA 1.213 59.369 58.100 0.094 0.000 1.137 437 Y CB -0.531 37.962 38.460 0.055 0.000 0.956 437 Y HN 0.329 nan 8.280 nan 0.000 0.506 438 A N -0.686 122.276 122.820 0.237 0.000 1.873 438 A HA -0.153 4.167 4.320 0.000 0.000 0.215 438 A C 2.113 179.849 177.584 0.253 0.000 1.186 438 A CA 1.572 53.741 52.037 0.220 0.000 0.616 438 A CB -0.995 18.149 19.000 0.239 0.000 0.823 438 A HN 0.340 nan 8.150 nan 0.000 0.442 439 L N -0.810 120.543 121.223 0.217 0.000 1.970 439 L HA -0.169 4.171 4.340 0.000 0.000 0.212 439 L C 2.430 179.428 176.870 0.214 0.000 1.071 439 L CA 1.973 56.965 54.840 0.253 0.000 0.751 439 L CB -1.130 41.043 42.059 0.190 0.000 0.889 439 L HN 0.445 nan 8.230 nan 0.000 0.432 440 L N -0.923 120.393 121.223 0.154 0.000 1.997 440 L HA -0.301 4.039 4.340 0.000 0.000 0.216 440 L C 2.403 179.324 176.870 0.085 0.000 1.074 440 L CA 2.502 57.399 54.840 0.095 0.000 0.763 440 L CB -1.169 40.901 42.059 0.019 0.000 0.890 440 L HN 0.353 nan 8.230 nan 0.000 0.434 441 T N -0.020 114.590 114.554 0.093 0.000 2.570 441 T HA -0.311 4.039 4.350 0.000 0.000 0.266 441 T C 1.870 176.606 174.700 0.060 0.000 1.071 441 T CA 2.109 64.245 62.100 0.059 0.000 1.172 441 T CB -0.908 67.965 68.868 0.008 0.000 0.864 441 T HN 0.608 nan 8.240 nan 0.000 0.421 442 A N 1.362 124.253 122.820 0.117 0.000 1.881 442 A HA -0.203 4.117 4.320 0.000 0.000 0.219 442 A C 2.296 179.816 177.584 -0.106 0.000 1.215 442 A CA 2.136 54.137 52.037 -0.061 0.000 0.648 442 A CB -1.162 17.703 19.000 -0.225 0.000 0.832 442 A HN 0.574 nan 8.150 nan 0.000 0.455 443 I N -0.716 119.869 120.570 0.024 0.000 2.068 443 I HA -0.318 3.852 4.170 0.000 0.000 0.238 443 I C 2.389 178.540 176.117 0.057 0.000 1.046 443 I CA 1.884 63.250 61.300 0.110 0.000 1.306 443 I CB -0.833 37.252 38.000 0.142 0.000 1.023 443 I HN 0.210 nan 8.210 nan 0.000 0.399 444 V N 1.346 121.270 119.914 0.016 0.000 2.277 444 V HA -0.334 3.786 4.120 0.000 0.000 0.253 444 V C 2.325 178.381 176.094 -0.064 0.000 1.067 444 V CA 2.408 64.700 62.300 -0.015 0.000 1.047 444 V CB -0.571 31.240 31.823 -0.020 0.000 0.649 444 V HN 0.350 nan 8.190 nan 0.000 0.447 445 I N -1.311 119.164 120.570 -0.160 0.000 2.286 445 I HA -0.218 3.952 4.170 0.000 0.000 0.248 445 I C 1.624 177.494 176.117 -0.411 0.000 1.115 445 I CA 1.769 62.869 61.300 -0.333 0.000 1.392 445 I CB -0.295 37.369 38.000 -0.560 0.000 1.065 445 I HN 0.227 nan 8.210 nan 0.000 0.418 446 F N 0.209 120.180 119.950 0.035 0.000 2.660 446 F HA 0.218 4.745 4.527 0.000 0.000 0.297 446 F C 1.206 177.036 175.800 0.050 0.000 1.132 446 F CA -0.280 57.753 58.000 0.056 0.000 1.372 446 F CB -0.212 38.827 39.000 0.066 0.000 1.003 446 F HN -0.202 nan 8.300 nan 0.000 0.524 447 S N 0.770 116.536 115.700 0.110 0.000 2.549 447 S HA -0.039 4.431 4.470 0.000 0.000 0.283 447 S C 0.003 174.647 174.600 0.074 0.000 1.320 447 S CA -0.547 57.702 58.200 0.082 0.000 1.058 447 S CB 0.174 63.394 63.200 0.033 0.000 0.882 447 S HN 0.304 nan 8.310 nan 0.000 0.498 448 D N 2.751 123.192 120.400 0.069 0.000 2.531 448 D HA 0.003 4.643 4.640 0.000 0.000 0.239 448 D C -0.048 176.274 176.300 0.036 0.000 1.144 448 D CA 0.470 54.503 54.000 0.055 0.000 0.869 448 D CB 0.440 41.267 40.800 0.045 0.000 1.160 448 D HN 0.200 nan 8.370 nan 0.000 0.484 449 R N 3.915 124.435 120.500 0.034 0.000 2.750 449 R HA 0.487 4.827 4.340 0.000 0.000 0.281 449 R C -2.479 173.832 176.300 0.018 0.000 0.972 449 R CA -2.182 53.931 56.100 0.021 0.000 0.912 449 R CB 0.831 31.144 30.300 0.021 0.000 1.187 449 R HN 0.368 nan 8.270 nan 0.000 0.464 450 P HA 0.251 nan 4.420 nan 0.000 0.276 450 P C 0.465 177.771 177.300 0.010 0.000 1.243 450 P CA 0.398 63.504 63.100 0.009 0.000 0.768 450 P CB 0.760 32.464 31.700 0.005 0.000 0.856 451 G N 1.898 110.704 108.800 0.009 0.000 2.205 451 G HA2 -0.171 3.789 3.960 0.000 0.000 0.180 451 G HA3 -0.171 3.789 3.960 0.000 0.000 0.180 451 G C -0.321 174.583 174.900 0.008 0.000 1.004 451 G CA -0.677 44.428 45.100 0.008 0.000 0.670 451 G HN 0.445 nan 8.290 nan 0.000 0.496 452 L N 1.788 123.018 121.223 0.011 0.000 2.410 452 L HA 0.444 4.784 4.340 0.000 0.000 0.273 452 L C 1.528 178.402 176.870 0.007 0.000 1.152 452 L CA 0.653 55.500 54.840 0.011 0.000 0.855 452 L CB 0.848 42.919 42.059 0.021 0.000 1.129 452 L HN 0.371 nan 8.230 nan 0.000 0.463 453 E N 1.804 122.004 120.200 0.001 0.000 2.042 453 E HA -0.104 4.246 4.350 0.000 0.000 0.189 453 E C 0.191 176.790 176.600 -0.001 0.000 0.974 453 E CA 0.922 57.321 56.400 -0.002 0.000 0.806 453 E CB 0.189 29.884 29.700 -0.008 0.000 0.769 453 E HN 0.564 nan 8.360 nan 0.000 0.451 454 Q N -0.030 119.769 119.800 -0.002 0.000 2.640 454 Q HA 0.132 4.472 4.340 0.000 0.000 0.389 454 Q C -2.113 173.893 176.000 0.009 0.000 1.012 454 Q CA -1.263 54.539 55.803 -0.001 0.000 1.060 454 Q CB 0.959 29.691 28.738 -0.010 0.000 1.332 454 Q HN 0.070 nan 8.270 nan 0.000 0.418 455 P HA -0.280 nan 4.420 nan 0.000 0.217 455 P C 0.840 178.158 177.300 0.030 0.000 1.162 455 P CA 1.339 64.454 63.100 0.026 0.000 0.901 455 P CB 0.230 31.943 31.700 0.022 0.000 0.793 456 L N -2.014 119.222 121.223 0.021 0.000 2.127 456 L HA -0.199 4.141 4.340 0.000 0.000 0.211 456 L C 2.342 179.224 176.870 0.020 0.000 1.089 456 L CA 0.858 55.711 54.840 0.022 0.000 0.757 456 L CB -0.848 41.220 42.059 0.015 0.000 0.899 456 L HN 0.063 nan 8.230 nan 0.000 0.434 457 L N -0.237 120.993 121.223 0.011 0.000 1.948 457 L HA -0.170 4.170 4.340 0.000 0.000 0.212 457 L C 2.476 179.349 176.870 0.005 0.000 1.074 457 L CA 1.899 56.738 54.840 -0.002 0.000 0.753 457 L CB -0.837 41.214 42.059 -0.013 0.000 0.888 457 L HN -0.054 nan 8.230 nan 0.000 0.432 458 V N 0.299 120.232 119.914 0.032 0.000 2.277 458 V HA -0.405 3.715 4.120 0.000 0.000 0.253 458 V C 2.644 178.793 176.094 0.092 0.000 1.067 458 V CA 2.237 64.587 62.300 0.083 0.000 1.047 458 V CB -1.117 30.799 31.823 0.156 0.000 0.649 458 V HN 0.695 nan 8.190 nan 0.000 0.447 459 E N -0.269 119.980 120.200 0.082 0.000 2.187 459 E HA -0.326 4.024 4.350 0.000 0.000 0.199 459 E C 2.245 178.898 176.600 0.089 0.000 1.004 459 E CA 1.995 58.448 56.400 0.088 0.000 0.813 459 E CB -0.042 29.697 29.700 0.064 0.000 0.736 459 E HN 0.790 nan 8.360 nan 0.000 0.468 460 E N -0.156 120.079 120.200 0.057 0.000 2.102 460 E HA -0.035 4.315 4.350 0.000 0.000 0.190 460 E C 2.151 178.782 176.600 0.051 0.000 0.971 460 E CA 0.255 56.689 56.400 0.057 0.000 0.821 460 E CB 0.021 29.738 29.700 0.028 0.000 0.777 460 E HN 0.279 nan 8.360 nan 0.000 0.460 461 I N 1.408 121.957 120.570 -0.035 0.000 2.399 461 I HA -0.320 3.850 4.170 0.000 0.000 0.254 461 I C 2.601 178.726 176.117 0.013 0.000 1.146 461 I CA 1.322 62.522 61.300 -0.168 0.000 1.412 461 I CB -0.157 37.555 38.000 -0.480 0.000 1.076 461 I HN 0.329 nan 8.210 nan 0.000 0.432 462 Q N 0.612 120.493 119.800 0.135 0.000 2.165 462 Q HA -0.153 4.187 4.340 0.000 0.000 0.197 462 Q C 2.405 178.594 176.000 0.315 0.000 0.952 462 Q CA 0.466 56.459 55.803 0.316 0.000 0.848 462 Q CB -0.006 28.900 28.738 0.280 0.000 0.931 462 Q HN 0.269 nan 8.270 nan 0.000 0.470 463 R N -0.167 120.462 120.500 0.214 0.000 2.170 463 R HA -0.219 4.121 4.340 0.000 0.000 0.242 463 R C 1.796 178.212 176.300 0.194 0.000 1.145 463 R CA 1.446 57.654 56.100 0.181 0.000 0.984 463 R CB -0.392 29.986 30.300 0.131 0.000 0.869 463 R HN 0.375 nan 8.270 nan 0.000 0.455 464 Y N 0.185 120.529 120.300 0.073 0.000 2.092 464 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 464 Y C 1.915 177.813 175.900 -0.002 0.000 1.126 464 Y CA 2.046 60.127 58.100 -0.032 0.000 1.111 464 Y CB -0.914 37.436 38.460 -0.183 0.000 0.987 464 Y HN 0.021 nan 8.280 nan 0.000 0.489 465 Y N -0.316 120.109 120.300 0.209 0.000 2.207 465 Y HA -0.301 4.249 4.550 0.000 0.000 0.287 465 Y C 2.645 178.616 175.900 0.118 0.000 1.156 465 Y CA 1.534 59.727 58.100 0.155 0.000 1.182 465 Y CB -0.681 37.934 38.460 0.259 0.000 0.979 465 Y HN 0.191 nan 8.280 nan 0.000 0.521 466 L N -0.074 121.340 121.223 0.317 0.000 2.046 466 L HA -0.278 4.062 4.340 0.000 0.000 0.208 466 L C 2.176 179.179 176.870 0.222 0.000 1.077 466 L CA 1.763 56.782 54.840 0.299 0.000 0.747 466 L CB -0.398 41.823 42.059 0.270 0.000 0.896 466 L HN 0.327 nan 8.230 nan 0.000 0.432 467 N N -0.746 118.000 118.700 0.075 0.000 2.080 467 N HA -0.165 4.575 4.740 0.000 0.000 0.189 467 N C 1.652 177.082 175.510 -0.133 0.000 1.036 467 N CA 2.070 55.090 53.050 -0.050 0.000 0.846 467 N CB -0.132 38.295 38.487 -0.100 0.000 1.015 467 N HN 0.110 nan 8.380 nan 0.000 0.423 468 T N 1.075 115.502 114.554 -0.212 0.000 2.653 468 T HA -0.194 4.156 4.350 0.000 0.000 0.268 468 T C 1.767 176.446 174.700 -0.035 0.000 1.035 468 T CA 1.395 63.387 62.100 -0.181 0.000 1.154 468 T CB -0.555 68.181 68.868 -0.221 0.000 0.862 468 T HN 0.198 nan 8.240 nan 0.000 0.441 469 L N 1.238 122.484 121.223 0.038 0.000 2.079 469 L HA -0.030 4.310 4.340 0.000 0.000 0.210 469 L C 2.480 179.309 176.870 -0.069 0.000 1.081 469 L CA 1.733 56.636 54.840 0.106 0.000 0.752 469 L CB -0.625 41.594 42.059 0.267 0.000 0.896 469 L HN 0.104 nan 8.230 nan 0.000 0.433 470 R N -0.948 119.349 120.500 -0.339 0.000 2.082 470 R HA -0.164 4.176 4.340 0.000 0.000 0.234 470 R C 2.129 178.247 176.300 -0.302 0.000 1.136 470 R CA 2.284 57.965 56.100 -0.699 0.000 0.935 470 R CB -0.529 29.404 30.300 -0.613 0.000 0.842 470 R HN 0.339 nan 8.270 nan 0.000 0.430 471 V N 0.306 120.122 119.914 -0.163 0.000 2.231 471 V HA -0.324 3.796 4.120 0.000 0.000 0.248 471 V C 2.081 178.173 176.094 -0.004 0.000 1.054 471 V CA 2.241 64.494 62.300 -0.079 0.000 1.015 471 V CB -0.829 30.959 31.823 -0.057 0.000 0.638 471 V HN 0.466 nan 8.190 nan 0.000 0.444 472 Y N 0.198 120.459 120.300 -0.065 0.000 2.298 472 Y HA -0.253 4.297 4.550 0.000 0.000 0.287 472 Y C 2.131 178.040 175.900 0.016 0.000 1.164 472 Y CA 1.824 59.918 58.100 -0.011 0.000 1.229 472 Y CB -0.170 38.307 38.460 0.029 0.000 0.977 472 Y HN 0.251 nan 8.280 nan 0.000 0.538 473 I N -0.820 119.823 120.570 0.121 0.000 2.584 473 I HA -0.227 3.943 4.170 0.000 0.000 0.255 473 I C 2.025 178.112 176.117 -0.051 0.000 1.145 473 I CA 0.610 61.949 61.300 0.065 0.000 1.462 473 I CB -0.241 37.793 38.000 0.056 0.000 1.102 473 I HN 0.165 nan 8.210 nan 0.000 0.433 474 L N 0.599 121.774 121.223 -0.080 0.000 2.362 474 L HA -0.141 4.199 4.340 0.000 0.000 0.219 474 L C 1.769 178.588 176.870 -0.086 0.000 1.134 474 L CA 1.429 56.219 54.840 -0.084 0.000 0.807 474 L CB -0.501 41.503 42.059 -0.093 0.000 0.927 474 L HN 0.394 nan 8.230 nan 0.000 0.447 475 N N -1.707 116.922 118.700 -0.119 0.000 2.508 475 N HA -0.080 4.660 4.740 0.000 0.000 0.186 475 N C 1.494 176.908 175.510 -0.160 0.000 1.034 475 N CA -0.067 52.904 53.050 -0.131 0.000 0.885 475 N CB 0.157 38.559 38.487 -0.142 0.000 1.135 475 N HN 0.155 nan 8.380 nan 0.000 0.435 476 Q N 0.935 120.585 119.800 -0.250 0.000 2.308 476 Q HA -0.023 4.317 4.340 0.000 0.000 0.209 476 Q C -0.221 175.714 176.000 -0.108 0.000 0.985 476 Q CA 1.156 56.823 55.803 -0.227 0.000 0.881 476 Q CB -0.183 28.376 28.738 -0.299 0.000 0.917 476 Q HN 0.509 nan 8.270 nan 0.000 0.443 477 N N -1.377 117.276 118.700 -0.078 0.000 2.647 477 N HA 0.063 4.803 4.740 0.000 0.000 0.266 477 N C -1.132 174.353 175.510 -0.042 0.000 1.373 477 N CA -0.433 52.591 53.050 -0.044 0.000 0.807 477 N CB 0.947 39.421 38.487 -0.022 0.000 1.513 477 N HN -0.192 nan 8.380 nan 0.000 0.505 478 S N 0.211 115.893 115.700 -0.030 0.000 2.509 478 S HA 0.144 4.614 4.470 0.000 0.000 0.287 478 S C 0.775 175.359 174.600 -0.026 0.000 1.248 478 S CA -0.575 57.609 58.200 -0.027 0.000 1.089 478 S CB -0.374 62.815 63.200 -0.019 0.000 0.900 478 S HN 0.618 nan 8.310 nan 0.000 0.496 479 A N 5.163 127.965 122.820 -0.031 0.000 3.146 479 A HA 0.280 4.600 4.320 0.000 0.000 0.260 479 A C 1.096 178.668 177.584 -0.020 0.000 2.029 479 A CA 0.377 52.396 52.037 -0.030 0.000 1.552 479 A CB -1.351 17.629 19.000 -0.034 0.000 0.824 479 A HN 1.029 nan 8.150 nan 0.000 0.602 480 S N -0.150 115.541 115.700 -0.015 0.000 2.690 480 S HA 0.602 5.072 4.470 0.000 0.000 0.285 480 S C -0.926 173.673 174.600 -0.002 0.000 1.135 480 S CA -0.635 57.560 58.200 -0.008 0.000 1.020 480 S CB 0.623 63.819 63.200 -0.007 0.000 1.159 480 S HN 0.226 nan 8.310 nan 0.000 0.534 481 P HA -0.154 nan 4.420 nan 0.000 0.210 481 P C 1.153 178.460 177.300 0.012 0.000 1.185 481 P CA 1.208 64.312 63.100 0.007 0.000 0.924 481 P CB -0.248 31.455 31.700 0.006 0.000 0.786 482 R N -0.525 119.981 120.500 0.010 0.000 2.244 482 R HA -0.158 4.182 4.340 0.000 0.000 0.252 482 R C 2.521 178.833 176.300 0.021 0.000 1.177 482 R CA 0.650 56.758 56.100 0.013 0.000 1.004 482 R CB -2.351 27.953 30.300 0.007 0.000 0.873 482 R HN 0.329 nan 8.270 nan 0.000 0.469 483 C N 0.062 119.372 119.300 0.016 0.000 2.413 483 C HA -0.105 4.355 4.460 0.000 0.000 0.277 483 C C 2.780 177.801 174.990 0.053 0.000 1.265 483 C CA 0.884 59.912 59.018 0.017 0.000 1.752 483 C CB -0.987 26.748 27.740 -0.008 0.000 1.998 483 C HN 0.608 nan 8.230 nan 0.000 0.489 484 A N -0.512 122.349 122.820 0.067 0.000 1.843 484 A HA -0.023 4.297 4.320 0.000 0.000 0.213 484 A C 2.219 179.874 177.584 0.119 0.000 1.202 484 A CA 1.728 53.842 52.037 0.129 0.000 0.607 484 A CB -0.954 18.105 19.000 0.100 0.000 0.847 484 A HN 0.314 nan 8.150 nan 0.000 0.445 485 V N 0.485 120.436 119.914 0.062 0.000 2.357 485 V HA -0.378 3.742 4.120 0.000 0.000 0.257 485 V C 2.371 178.485 176.094 0.033 0.000 1.082 485 V CA 2.457 64.778 62.300 0.035 0.000 1.078 485 V CB -0.851 30.983 31.823 0.018 0.000 0.663 485 V HN 0.569 nan 8.190 nan 0.000 0.455 486 I N -1.766 118.835 120.570 0.052 0.000 2.235 486 I HA -0.165 4.005 4.170 0.000 0.000 0.241 486 I C 2.250 178.420 176.117 0.089 0.000 1.085 486 I CA 1.406 62.727 61.300 0.035 0.000 1.378 486 I CB -0.410 37.605 38.000 0.026 0.000 1.076 486 I HN 0.285 nan 8.210 nan 0.000 0.415 487 F N 1.989 121.912 119.950 -0.046 0.000 2.192 487 F HA -0.168 4.359 4.527 0.000 0.000 0.301 487 F C 2.149 177.928 175.800 -0.035 0.000 1.079 487 F CA 1.402 59.381 58.000 -0.036 0.000 1.303 487 F CB -0.989 38.006 39.000 -0.008 0.000 1.024 487 F HN -0.006 nan 8.300 nan 0.000 0.494 488 G N -0.234 108.551 108.800 -0.026 0.000 2.424 488 G HA2 -0.223 3.737 3.960 0.000 0.000 0.214 488 G HA3 -0.223 3.737 3.960 0.000 0.000 0.214 488 G C 1.788 176.617 174.900 -0.118 0.000 1.202 488 G CA 0.589 45.612 45.100 -0.129 0.000 0.793 488 G HN 0.307 nan 8.290 nan 0.000 0.534 489 K N -0.033 120.324 120.400 -0.070 0.000 2.127 489 K HA -0.074 4.246 4.320 0.000 0.000 0.208 489 K C 2.382 178.922 176.600 -0.099 0.000 1.047 489 K CA 1.154 57.397 56.287 -0.074 0.000 0.927 489 K CB -0.250 32.212 32.500 -0.064 0.000 0.716 489 K HN 0.330 nan 8.250 nan 0.000 0.450 490 I N 0.875 121.375 120.570 -0.116 0.000 2.163 490 I HA -0.277 3.893 4.170 0.000 0.000 0.240 490 I C 2.159 178.193 176.117 -0.138 0.000 1.081 490 I CA 1.197 62.417 61.300 -0.133 0.000 1.353 490 I CB -0.298 37.633 38.000 -0.115 0.000 1.054 490 I HN 0.172 nan 8.210 nan 0.000 0.407 491 L N 0.636 121.729 121.223 -0.216 0.000 2.261 491 L HA -0.165 4.175 4.340 0.000 0.000 0.216 491 L C 2.517 179.311 176.870 -0.127 0.000 1.114 491 L CA 1.320 56.028 54.840 -0.219 0.000 0.777 491 L CB -1.110 40.722 42.059 -0.379 0.000 0.910 491 L HN 0.365 nan 8.230 nan 0.000 0.440 492 G N 0.236 108.974 108.800 -0.104 0.000 2.422 492 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 492 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 492 G C 1.571 176.461 174.900 -0.017 0.000 1.140 492 G CA 0.212 45.278 45.100 -0.057 0.000 0.775 492 G HN 0.305 nan 8.290 nan 0.000 0.545 493 I N 0.579 121.142 120.570 -0.012 0.000 2.315 493 I HA -0.204 3.966 4.170 0.000 0.000 0.251 493 I C 2.632 178.782 176.117 0.055 0.000 1.125 493 I CA 0.570 61.909 61.300 0.066 0.000 1.392 493 I CB -0.174 37.847 38.000 0.035 0.000 1.065 493 I HN 0.168 nan 8.210 nan 0.000 0.424 494 L N 0.121 121.343 121.223 -0.002 0.000 1.971 494 L HA -0.278 4.062 4.340 0.000 0.000 0.215 494 L C 2.859 179.715 176.870 -0.023 0.000 1.072 494 L CA 2.336 57.166 54.840 -0.016 0.000 0.758 494 L CB -1.219 40.822 42.059 -0.030 0.000 0.889 494 L HN 0.396 nan 8.230 nan 0.000 0.433 495 T N -1.822 112.720 114.554 -0.020 0.000 2.833 495 T HA -0.167 4.183 4.350 0.000 0.000 0.269 495 T C 1.753 176.437 174.700 -0.027 0.000 1.054 495 T CA 1.210 63.295 62.100 -0.025 0.000 1.135 495 T CB -0.113 68.742 68.868 -0.022 0.000 0.869 495 T HN 0.231 nan 8.240 nan 0.000 0.466 496 E N 1.024 121.227 120.200 0.006 0.000 2.106 496 E HA -0.012 4.338 4.350 0.000 0.000 0.192 496 E C 2.239 178.753 176.600 -0.142 0.000 0.984 496 E CA 0.621 57.022 56.400 0.003 0.000 0.806 496 E CB -0.346 29.457 29.700 0.171 0.000 0.750 496 E HN 0.474 nan 8.360 nan 0.000 0.458 497 I N 1.248 121.721 120.570 -0.161 0.000 2.567 497 I HA -0.200 3.970 4.170 0.000 0.000 0.257 497 I C 2.025 178.021 176.117 -0.202 0.000 1.184 497 I CA 0.914 62.051 61.300 -0.271 0.000 1.451 497 I CB -0.572 37.329 38.000 -0.165 0.000 1.089 497 I HN 0.018 nan 8.210 nan 0.000 0.441 498 R N -0.187 120.233 120.500 -0.133 0.000 2.093 498 R HA -0.011 4.329 4.340 0.000 0.000 0.224 498 R C 2.122 178.350 176.300 -0.121 0.000 1.101 498 R CA 1.118 57.152 56.100 -0.110 0.000 0.979 498 R CB -1.181 29.076 30.300 -0.072 0.000 0.877 498 R HN 0.274 nan 8.270 nan 0.000 0.441 499 T N 2.074 116.556 114.554 -0.120 0.000 2.821 499 T HA 0.024 4.374 4.350 0.000 0.000 0.267 499 T C 1.917 176.525 174.700 -0.154 0.000 1.046 499 T CA 0.793 62.824 62.100 -0.115 0.000 1.139 499 T CB -0.063 68.748 68.868 -0.095 0.000 0.871 499 T HN 0.105 nan 8.240 nan 0.000 0.454 500 L N 0.533 121.624 121.223 -0.221 0.000 2.376 500 L HA 0.106 4.446 4.340 0.000 0.000 0.219 500 L C 2.775 179.496 176.870 -0.249 0.000 1.133 500 L CA 0.647 55.330 54.840 -0.261 0.000 0.816 500 L CB -0.578 41.245 42.059 -0.392 0.000 0.933 500 L HN 0.324 nan 8.230 nan 0.000 0.449 501 G N -0.343 108.318 108.800 -0.231 0.000 2.394 501 G HA2 -0.249 3.711 3.960 0.000 0.000 0.214 501 G HA3 -0.249 3.711 3.960 0.000 0.000 0.214 501 G C 1.533 176.300 174.900 -0.222 0.000 1.176 501 G CA 0.288 45.239 45.100 -0.248 0.000 0.786 501 G HN 0.115 nan 8.290 nan 0.000 0.533 502 M N 0.606 120.117 119.600 -0.149 0.000 2.213 502 M HA -0.023 4.457 4.480 0.000 0.000 0.263 502 M C 2.694 178.957 176.300 -0.062 0.000 1.062 502 M CA 1.228 56.468 55.300 -0.099 0.000 1.105 502 M CB -0.154 32.409 32.600 -0.061 0.000 1.385 502 M HN 0.265 nan 8.290 nan 0.000 0.417 503 Q N -1.062 118.702 119.800 -0.060 0.000 2.119 503 Q HA -0.183 4.157 4.340 0.000 0.000 0.201 503 Q C 1.764 177.792 176.000 0.046 0.000 0.972 503 Q CA 1.543 57.373 55.803 0.046 0.000 0.847 503 Q CB -0.509 28.171 28.738 -0.098 0.000 0.903 503 Q HN 0.589 nan 8.270 nan 0.000 0.433 504 N N 0.547 119.165 118.700 -0.136 0.000 2.120 504 N HA -0.137 4.603 4.740 0.000 0.000 0.188 504 N C 1.730 177.110 175.510 -0.216 0.000 1.024 504 N CA 1.615 54.523 53.050 -0.236 0.000 0.852 504 N CB -0.088 38.101 38.487 -0.496 0.000 1.003 504 N HN -0.037 nan 8.380 nan 0.000 0.424 505 S N 0.037 115.607 115.700 -0.218 0.000 2.356 505 S HA -0.043 4.427 4.470 0.000 0.000 0.223 505 S C 1.566 176.144 174.600 -0.037 0.000 1.032 505 S CA 0.925 59.049 58.200 -0.126 0.000 1.005 505 S CB -0.442 62.691 63.200 -0.112 0.000 0.867 505 S HN 0.453 nan 8.310 nan 0.000 0.449 506 N N 0.939 119.629 118.700 -0.017 0.000 2.223 506 N HA -0.057 4.683 4.740 0.000 0.000 0.185 506 N C 1.565 177.034 175.510 -0.068 0.000 1.016 506 N CA 0.922 53.946 53.050 -0.044 0.000 0.863 506 N CB -0.375 38.089 38.487 -0.038 0.000 0.983 506 N HN 0.335 nan 8.380 nan 0.000 0.429 507 M N 0.047 119.670 119.600 0.038 0.000 2.132 507 M HA -0.028 4.452 4.480 0.000 0.000 0.263 507 M C 1.959 178.306 176.300 0.078 0.000 1.065 507 M CA 1.237 56.588 55.300 0.086 0.000 1.122 507 M CB -0.359 32.364 32.600 0.204 0.000 1.365 507 M HN 0.104 nan 8.290 nan 0.000 0.411 508 C N -0.187 119.160 119.300 0.078 0.000 2.429 508 C HA -0.117 4.343 4.460 0.000 0.000 0.277 508 C C 2.607 177.647 174.990 0.083 0.000 1.262 508 C CA 0.474 59.568 59.018 0.127 0.000 1.733 508 C CB -1.174 26.673 27.740 0.178 0.000 2.010 508 C HN 0.560 nan 8.230 nan 0.000 0.483 509 I N 2.116 122.707 120.570 0.035 0.000 2.090 509 I HA -0.125 4.045 4.170 0.000 0.000 0.236 509 I C 2.596 178.708 176.117 -0.008 0.000 1.064 509 I CA 2.303 63.608 61.300 0.008 0.000 1.324 509 I CB -1.676 36.312 38.000 -0.020 0.000 1.044 509 I HN 0.391 nan 8.210 nan 0.000 0.399 510 S N 0.143 115.813 115.700 -0.049 0.000 2.626 510 S HA -0.039 4.431 4.470 0.000 0.000 0.245 510 S C 1.570 176.168 174.600 -0.004 0.000 0.973 510 S CA 0.698 58.860 58.200 -0.063 0.000 0.959 510 S CB -0.625 62.479 63.200 -0.160 0.000 0.762 510 S HN 0.458 nan 8.310 nan 0.000 0.539 511 L N -0.779 120.468 121.223 0.040 0.000 2.624 511 L HA 0.327 4.667 4.340 0.000 0.000 0.222 511 L C 2.599 179.507 176.870 0.062 0.000 1.046 511 L CA 0.132 55.021 54.840 0.082 0.000 0.872 511 L CB -0.176 41.987 42.059 0.174 0.000 1.190 511 L HN 0.182 nan 8.230 nan 0.000 0.487 512 K N 0.915 121.350 120.400 0.058 0.000 2.057 512 K HA -0.087 4.233 4.320 0.000 0.000 0.206 512 K C 2.062 178.673 176.600 0.018 0.000 1.050 512 K CA 1.154 57.467 56.287 0.044 0.000 0.935 512 K CB 0.050 32.576 32.500 0.043 0.000 0.715 512 K HN 0.209 nan 8.250 nan 0.000 0.439 513 L N 0.764 121.992 121.223 0.008 0.000 2.131 513 L HA -0.170 4.170 4.340 0.000 0.000 0.210 513 L C 1.817 178.681 176.870 -0.011 0.000 1.092 513 L CA 1.280 56.117 54.840 -0.005 0.000 0.759 513 L CB -0.235 41.815 42.059 -0.016 0.000 0.903 513 L HN 0.065 nan 8.230 nan 0.000 0.435 514 K N 0.382 120.776 120.400 -0.010 0.000 2.522 514 K HA -0.009 4.311 4.320 0.000 0.000 0.194 514 K C -0.041 176.539 176.600 -0.033 0.000 1.026 514 K CA -0.126 56.148 56.287 -0.022 0.000 1.119 514 K CB -0.340 32.147 32.500 -0.023 0.000 0.856 514 K HN 0.211 nan 8.250 nan 0.000 0.513 515 N N 2.018 120.705 118.700 -0.021 0.000 2.586 515 N HA -0.208 4.532 4.740 0.000 0.000 0.282 515 N C -1.269 174.211 175.510 -0.050 0.000 1.171 515 N CA 0.274 53.309 53.050 -0.024 0.000 0.733 515 N CB -0.187 38.285 38.487 -0.025 0.000 0.910 515 N HN 0.062 nan 8.380 nan 0.000 0.548 516 R N 1.142 121.617 120.500 -0.041 0.000 2.539 516 R HA 0.448 4.788 4.340 0.000 0.000 0.295 516 R C -0.700 175.611 176.300 0.018 0.000 1.138 516 R CA -0.108 55.930 56.100 -0.104 0.000 0.936 516 R CB 0.564 30.734 30.300 -0.218 0.000 1.182 516 R HN 0.336 nan 8.270 nan 0.000 0.459 517 K N 5.048 125.467 120.400 0.032 0.000 2.320 517 K HA 0.085 4.405 4.320 0.000 0.000 0.273 517 K C -0.018 176.715 176.600 0.221 0.000 1.146 517 K CA 0.567 56.917 56.287 0.106 0.000 1.144 517 K CB -0.908 31.642 32.500 0.085 0.000 0.878 517 K HN 0.568 nan 8.250 nan 0.000 0.458 518 L N 4.503 125.840 121.223 0.191 0.000 2.281 518 L HA 0.254 4.594 4.340 0.000 0.000 0.285 518 L C -1.997 174.946 176.870 0.122 0.000 1.074 518 L CA -2.081 52.880 54.840 0.203 0.000 0.817 518 L CB 1.254 43.417 42.059 0.172 0.000 1.168 518 L HN 0.448 nan 8.230 nan 0.000 0.434 519 P HA -0.110 nan 4.420 nan 0.000 0.262 519 P C -1.989 175.339 177.300 0.046 0.000 1.151 519 P CA -0.514 62.632 63.100 0.075 0.000 0.757 519 P CB 0.098 31.838 31.700 0.067 0.000 0.754 520 P HA -0.222 nan 4.420 nan 0.000 0.216 520 P C 1.268 178.564 177.300 -0.007 0.000 1.153 520 P CA 1.107 64.223 63.100 0.027 0.000 0.858 520 P CB -0.345 31.382 31.700 0.044 0.000 0.789 521 F N -0.006 119.886 119.950 -0.097 0.000 2.120 521 F HA -0.228 4.299 4.527 0.000 0.000 0.300 521 F C 1.747 177.398 175.800 -0.249 0.000 1.095 521 F CA 1.608 59.519 58.000 -0.148 0.000 1.249 521 F CB -0.917 37.996 39.000 -0.145 0.000 0.995 521 F HN -0.213 nan 8.300 nan 0.000 0.480 522 L N 0.400 121.362 121.223 -0.436 0.000 2.095 522 L HA -0.093 4.247 4.340 0.000 0.000 0.204 522 L C 2.371 178.954 176.870 -0.479 0.000 1.080 522 L CA 1.481 55.889 54.840 -0.721 0.000 0.759 522 L CB -1.488 40.272 42.059 -0.498 0.000 0.914 522 L HN 0.212 nan 8.230 nan 0.000 0.439 523 E N -0.722 119.364 120.200 -0.191 0.000 2.118 523 E HA -0.245 4.105 4.350 0.000 0.000 0.195 523 E C 1.998 178.536 176.600 -0.102 0.000 0.992 523 E CA 1.065 57.430 56.400 -0.058 0.000 0.804 523 E CB 0.089 29.783 29.700 -0.011 0.000 0.741 523 E HN 0.385 nan 8.360 nan 0.000 0.458 524 E N 1.310 121.394 120.200 -0.193 0.000 2.008 524 E HA -0.147 4.203 4.350 0.000 0.000 0.191 524 E C 2.101 178.553 176.600 -0.247 0.000 0.986 524 E CA 0.643 56.932 56.400 -0.184 0.000 0.807 524 E CB -0.305 29.286 29.700 -0.182 0.000 0.766 524 E HN 0.248 nan 8.360 nan 0.000 0.450 525 I N 0.041 120.320 120.570 -0.485 0.000 2.423 525 I HA -0.226 3.944 4.170 0.000 0.000 0.254 525 I C 1.054 177.025 176.117 -0.244 0.000 1.151 525 I CA 0.864 61.875 61.300 -0.482 0.000 1.421 525 I CB -0.009 37.497 38.000 -0.823 0.000 1.079 525 I HN 0.211 nan 8.210 nan 0.000 0.431 526 W N 1.524 122.731 121.300 -0.155 0.000 3.325 526 W HA 0.177 4.837 4.660 0.000 0.000 0.370 526 W C 0.314 176.791 176.519 -0.070 0.000 1.169 526 W CA -0.492 56.793 57.345 -0.100 0.000 1.874 526 W CB -0.887 28.523 29.460 -0.085 0.000 1.076 526 W HN 0.176 nan 8.180 nan 0.000 0.684 527 D N -0.357 120.104 120.400 0.101 0.000 2.751 527 D HA -0.209 4.431 4.640 0.000 0.000 0.233 527 D C 0.454 176.793 176.300 0.065 0.000 1.149 527 D CA 1.093 55.127 54.000 0.056 0.000 0.682 527 D CB -1.660 39.169 40.800 0.048 0.000 1.068 527 D HN 0.199 nan 8.370 nan 0.000 0.429 528 V N -0.199 119.766 119.914 0.087 0.000 2.390 528 V HA 0.482 4.602 4.120 0.000 0.000 0.260 528 V C 1.416 177.537 176.094 0.044 0.000 1.043 528 V CA 0.491 62.839 62.300 0.080 0.000 1.047 528 V CB 0.390 32.282 31.823 0.116 0.000 1.066 528 V HN 0.322 nan 8.190 nan 0.000 0.481 529 A N 0.000 122.839 122.820 0.031 0.000 2.254 529 A HA 0.000 4.320 4.320 0.000 0.000 0.244 529 A CA 0.000 52.048 52.037 0.019 0.000 0.836 529 A CB 0.000 19.008 19.000 0.013 0.000 0.831 529 A HN 0.000 nan 8.150 nan 0.000 0.486