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 1md0_1_B DATA FIRST_RESID 300 DATA SEQUENCE PKGTFKDYVR DRADLNKDKP VIPAAALAGY TGSGPIQLWQ FLLELLTDKS DATA SEQUENCE CQSFISWTGD GWEFKLSDPD EVARRWGKRK NKPKMNYEKL SRGLRYYYDK DATA SEQUENCE NIIHKTAGKR YVYRFVCDLQ SLLGYTPEEL HAMLDVKP 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 300 P HA 0.000 nan 4.420 nan 0.000 0.216 300 P C 0.000 177.317 177.300 0.029 0.000 1.155 300 P CA 0.000 63.108 63.100 0.013 0.000 0.800 300 P CB 0.000 31.706 31.700 0.010 0.000 0.726 301 K N -0.679 119.746 120.400 0.042 0.000 1.981 301 K HA 0.242 4.563 4.320 0.002 0.000 0.227 301 K C 1.586 178.212 176.600 0.044 0.000 1.030 301 K CA 1.651 57.964 56.287 0.043 0.000 1.042 301 K CB -1.011 31.521 32.500 0.053 0.000 0.749 301 K HN 0.667 nan 8.250 nan 0.000 0.445 302 G N 0.173 109.007 108.800 0.057 0.000 2.543 302 G HA2 0.220 4.181 3.960 0.002 0.000 0.267 302 G HA3 0.220 4.181 3.960 0.002 0.000 0.267 302 G C -0.267 174.674 174.900 0.068 0.000 1.406 302 G CA -0.196 44.937 45.100 0.054 0.000 1.048 302 G HN 0.455 nan 8.290 nan 0.000 0.548 303 T N -2.809 111.788 114.554 0.071 0.000 2.788 303 T HA 0.209 4.560 4.350 0.002 0.000 0.287 303 T C 1.142 175.927 174.700 0.142 0.000 1.007 303 T CA -0.201 61.958 62.100 0.099 0.000 1.005 303 T CB 0.847 69.768 68.868 0.088 0.000 1.012 303 T HN 0.325 nan 8.240 nan 0.000 0.530 304 F N 1.146 121.115 119.950 0.032 0.000 2.161 304 F HA 0.002 4.530 4.527 0.001 0.000 0.300 304 F C 2.443 178.317 175.800 0.123 0.000 1.089 304 F CA 1.789 59.819 58.000 0.050 0.000 1.282 304 F CB -0.378 38.626 39.000 0.006 0.000 1.010 304 F HN 0.750 nan 8.300 nan 0.000 0.485 305 K N 0.146 120.568 120.400 0.036 0.000 2.063 305 K HA -0.209 4.112 4.320 0.002 0.000 0.208 305 K C 1.863 178.413 176.600 -0.084 0.000 1.048 305 K CA 1.944 58.200 56.287 -0.053 0.000 0.928 305 K CB -0.368 32.155 32.500 0.039 0.000 0.713 305 K HN 0.254 nan 8.250 nan 0.000 0.442 306 D N -0.286 120.103 120.400 -0.018 0.000 2.097 306 D HA -0.196 4.445 4.640 0.002 0.000 0.195 306 D C 1.766 178.049 176.300 -0.029 0.000 0.989 306 D CA 1.132 55.126 54.000 -0.011 0.000 0.827 306 D CB -0.381 40.436 40.800 0.028 0.000 0.966 306 D HN 0.267 nan 8.370 nan 0.000 0.456 307 Y N 2.009 122.212 120.300 -0.162 0.000 2.069 307 Y HA -0.296 4.255 4.550 0.001 0.000 0.278 307 Y C 2.300 178.052 175.900 -0.247 0.000 1.175 307 Y CA 1.499 59.490 58.100 -0.181 0.000 1.134 307 Y CB -0.484 37.865 38.460 -0.185 0.000 0.965 307 Y HN -0.211 nan 8.280 nan 0.000 0.498 308 V N 0.719 120.445 119.914 -0.313 0.000 2.343 308 V HA -0.307 3.814 4.120 0.002 0.000 0.247 308 V C 2.388 178.344 176.094 -0.231 0.000 1.051 308 V CA 2.328 64.421 62.300 -0.345 0.000 1.036 308 V CB -0.629 30.958 31.823 -0.393 0.000 0.654 308 V HN 0.359 nan 8.190 nan 0.000 0.451 309 R N -0.150 120.247 120.500 -0.171 0.000 2.092 309 R HA -0.134 4.207 4.340 0.002 0.000 0.231 309 R C 2.080 178.309 176.300 -0.118 0.000 1.119 309 R CA 1.574 57.606 56.100 -0.113 0.000 0.970 309 R CB -0.363 29.892 30.300 -0.074 0.000 0.864 309 R HN 0.514 nan 8.270 nan 0.000 0.440 310 D N 0.145 120.459 120.400 -0.143 0.000 2.117 310 D HA -0.110 4.531 4.640 0.002 0.000 0.198 310 D C 2.020 178.220 176.300 -0.167 0.000 0.982 310 D CA 1.001 54.920 54.000 -0.135 0.000 0.828 310 D CB -0.036 40.685 40.800 -0.131 0.000 0.967 310 D HN 0.141 nan 8.370 nan 0.000 0.464 311 R N 0.932 121.278 120.500 -0.257 0.000 2.073 311 R HA -0.011 4.330 4.340 0.002 0.000 0.234 311 R C 2.269 178.486 176.300 -0.139 0.000 1.134 311 R CA 1.110 57.069 56.100 -0.235 0.000 0.952 311 R CB -0.759 29.343 30.300 -0.329 0.000 0.850 311 R HN 0.115 nan 8.270 nan 0.000 0.433 312 A N 1.693 124.438 122.820 -0.126 0.000 1.908 312 A HA -0.233 4.088 4.320 0.002 0.000 0.218 312 A C 1.885 179.430 177.584 -0.065 0.000 1.181 312 A CA 1.962 53.951 52.037 -0.081 0.000 0.627 312 A CB -0.613 18.345 19.000 -0.071 0.000 0.818 312 A HN 0.321 nan 8.150 nan 0.000 0.445 313 D N -0.493 119.865 120.400 -0.069 0.000 2.263 313 D HA -0.067 4.574 4.640 0.002 0.000 0.208 313 D C 1.287 177.559 176.300 -0.047 0.000 0.971 313 D CA 0.804 54.773 54.000 -0.052 0.000 0.867 313 D CB -0.155 40.614 40.800 -0.051 0.000 0.929 313 D HN 0.440 nan 8.370 nan 0.000 0.492 314 L N -0.226 120.963 121.223 -0.057 0.000 2.685 314 L HA 0.218 4.559 4.340 0.002 0.000 0.233 314 L C 0.193 177.038 176.870 -0.042 0.000 1.173 314 L CA -0.187 54.625 54.840 -0.046 0.000 0.961 314 L CB -0.223 41.807 42.059 -0.049 0.000 1.217 314 L HN -0.029 nan 8.230 nan 0.000 0.478 315 N N 0.853 119.527 118.700 -0.043 0.000 2.747 315 N HA -0.171 4.570 4.740 0.002 0.000 0.249 315 N C -0.100 175.387 175.510 -0.039 0.000 1.107 315 N CA 1.052 54.079 53.050 -0.039 0.000 0.707 315 N CB -0.878 37.587 38.487 -0.036 0.000 1.054 315 N HN 0.496 nan 8.380 nan 0.000 0.555 316 K N 0.115 120.488 120.400 -0.045 0.000 2.210 316 K HA 0.283 4.604 4.320 0.002 0.000 0.236 316 K C 0.521 177.102 176.600 -0.031 0.000 1.016 316 K CA -0.724 55.541 56.287 -0.036 0.000 0.913 316 K CB 0.778 33.251 32.500 -0.045 0.000 1.141 316 K HN -0.047 nan 8.250 nan 0.000 0.462 317 D N 0.556 120.950 120.400 -0.011 0.000 2.983 317 D HA -0.165 4.476 4.640 0.002 0.000 0.225 317 D C -0.575 175.727 176.300 0.005 0.000 1.174 317 D CA 1.288 55.292 54.000 0.006 0.000 0.831 317 D CB -0.723 40.080 40.800 0.005 0.000 1.104 317 D HN 0.495 nan 8.370 nan 0.000 0.421 318 K N -0.024 120.372 120.400 -0.007 0.000 3.278 318 K HA 0.178 4.499 4.320 0.002 0.000 0.200 318 K C -2.487 174.103 176.600 -0.017 0.000 1.107 318 K CA -0.870 55.412 56.287 -0.007 0.000 0.923 318 K CB 1.641 34.135 32.500 -0.010 0.000 0.787 318 K HN 0.082 nan 8.250 nan 0.000 0.481 319 P HA -0.017 nan 4.420 nan 0.000 0.269 319 P C 1.117 178.391 177.300 -0.042 0.000 1.209 319 P CA -0.098 62.979 63.100 -0.038 0.000 0.776 319 P CB 1.395 33.068 31.700 -0.045 0.000 0.876 320 V N 2.470 122.343 119.914 -0.068 0.000 2.427 320 V HA -0.130 3.991 4.120 0.002 0.000 0.248 320 V C 1.391 177.428 176.094 -0.096 0.000 1.051 320 V CA 1.508 63.743 62.300 -0.109 0.000 1.048 320 V CB -0.505 31.180 31.823 -0.229 0.000 0.666 320 V HN 0.477 nan 8.190 nan 0.000 0.456 321 I N 1.307 121.828 120.570 -0.082 0.000 2.555 321 I HA 0.369 4.540 4.170 0.002 0.000 0.275 321 I C -2.837 173.250 176.117 -0.049 0.000 1.082 321 I CA -2.832 58.433 61.300 -0.058 0.000 1.167 321 I CB 0.473 38.436 38.000 -0.061 0.000 1.312 321 I HN 0.137 nan 8.210 nan 0.000 0.493 322 P HA 0.151 nan 4.420 nan 0.000 0.271 322 P C 0.919 178.216 177.300 -0.005 0.000 1.220 322 P CA 0.112 63.209 63.100 -0.005 0.000 0.768 322 P CB 1.251 32.961 31.700 0.016 0.000 0.848 323 A N 4.708 127.536 122.820 0.012 0.000 1.883 323 A HA -0.202 4.119 4.320 0.002 0.000 0.217 323 A C 2.134 179.729 177.584 0.019 0.000 1.186 323 A CA 2.259 54.302 52.037 0.010 0.000 0.624 323 A CB -1.642 17.435 19.000 0.128 0.000 0.822 323 A HN 0.530 nan 8.150 nan 0.000 0.444 324 A N -0.323 122.528 122.820 0.053 0.000 1.940 324 A HA 0.138 4.459 4.320 0.002 0.000 0.219 324 A C 2.483 180.093 177.584 0.043 0.000 1.176 324 A CA 2.175 54.241 52.037 0.048 0.000 0.631 324 A CB -0.943 18.089 19.000 0.054 0.000 0.814 324 A HN 1.083 nan 8.150 nan 0.000 0.446 325 A N -0.727 122.117 122.820 0.041 0.000 1.898 325 A HA 0.023 4.344 4.320 0.002 0.000 0.216 325 A C 2.094 179.725 177.584 0.078 0.000 1.181 325 A CA 1.618 53.687 52.037 0.052 0.000 0.620 325 A CB -0.538 18.483 19.000 0.035 0.000 0.819 325 A HN 0.629 nan 8.150 nan 0.000 0.442 326 L N -0.375 120.877 121.223 0.047 0.000 2.141 326 L HA 0.017 4.358 4.340 0.002 0.000 0.209 326 L C 2.600 179.520 176.870 0.084 0.000 1.094 326 L CA 1.875 56.762 54.840 0.078 0.000 0.763 326 L CB -0.638 41.398 42.059 -0.038 0.000 0.908 326 L HN 0.334 nan 8.230 nan 0.000 0.437 327 A N -0.713 122.119 122.820 0.021 0.000 1.898 327 A HA -0.013 4.308 4.320 0.002 0.000 0.216 327 A C 2.321 179.940 177.584 0.059 0.000 1.181 327 A CA 1.355 53.404 52.037 0.020 0.000 0.620 327 A CB -1.427 17.579 19.000 0.010 0.000 0.819 327 A HN 0.486 nan 8.150 nan 0.000 0.442 328 G N -1.642 107.205 108.800 0.077 0.000 2.402 328 G HA2 -0.244 3.717 3.960 0.002 0.000 0.216 328 G HA3 -0.244 3.717 3.960 0.002 0.000 0.216 328 G C 1.550 176.518 174.900 0.114 0.000 1.162 328 G CA 1.238 46.387 45.100 0.083 0.000 0.777 328 G HN 0.575 nan 8.290 nan 0.000 0.539 329 Y N 2.554 122.872 120.300 0.029 0.000 2.181 329 Y HA -0.172 4.379 4.550 0.002 0.000 0.288 329 Y C 2.957 178.887 175.900 0.051 0.000 1.146 329 Y CA 2.275 60.398 58.100 0.038 0.000 1.164 329 Y CB -0.536 37.948 38.460 0.040 0.000 0.982 329 Y HN 0.249 nan 8.280 nan 0.000 0.515 330 T N -2.958 111.541 114.554 -0.091 0.000 3.100 330 T HA 0.234 4.585 4.350 0.002 0.000 0.253 330 T C 1.528 176.194 174.700 -0.058 0.000 1.118 330 T CA 0.463 62.473 62.100 -0.149 0.000 1.058 330 T CB -0.736 68.177 68.868 0.074 0.000 0.953 330 T HN 0.762 nan 8.240 nan 0.000 0.515 331 G N 1.776 110.564 108.800 -0.019 0.000 2.273 331 G HA2 -0.294 3.667 3.960 0.002 0.000 0.280 331 G HA3 -0.294 3.667 3.960 0.002 0.000 0.280 331 G C 0.757 175.678 174.900 0.036 0.000 1.047 331 G CA 0.626 45.729 45.100 0.005 0.000 0.869 331 G HN 1.151 nan 8.290 nan 0.000 0.502 332 S N -1.015 114.721 115.700 0.060 0.000 2.593 332 S HA 0.454 4.925 4.470 0.002 0.000 0.217 332 S C 2.243 176.884 174.600 0.069 0.000 0.966 332 S CA 1.009 59.263 58.200 0.089 0.000 0.914 332 S CB 0.266 63.544 63.200 0.131 0.000 0.776 332 S HN 2.435 nan 8.310 nan 0.000 0.523 333 G N 2.222 111.051 108.800 0.048 0.000 2.595 333 G HA2 -0.285 3.677 3.960 0.002 0.000 0.297 333 G HA3 -0.285 3.677 3.960 0.002 0.000 0.297 333 G C -2.475 172.447 174.900 0.037 0.000 1.181 333 G CA -0.160 44.963 45.100 0.038 0.000 0.963 333 G HN 0.596 nan 8.290 nan 0.000 0.541 334 P HA 0.484 nan 4.420 nan 0.000 0.269 334 P C 0.207 177.541 177.300 0.055 0.000 1.215 334 P CA -0.372 62.748 63.100 0.033 0.000 0.780 334 P CB 0.298 32.013 31.700 0.025 0.000 0.898 335 I N 2.189 122.796 120.570 0.063 0.000 2.648 335 I HA 0.002 4.173 4.170 0.002 0.000 0.284 335 I C 0.896 177.126 176.117 0.187 0.000 1.153 335 I CA 0.684 62.042 61.300 0.096 0.000 1.426 335 I CB -0.072 38.015 38.000 0.145 0.000 1.381 335 I HN 0.197 nan 8.210 nan 0.000 0.571 336 Q N 4.542 124.386 119.800 0.074 0.000 2.235 336 Q HA 0.236 4.577 4.340 0.002 0.000 0.256 336 Q C 0.888 176.874 176.000 -0.023 0.000 0.951 336 Q CA -0.864 55.009 55.803 0.118 0.000 0.890 336 Q CB 1.576 30.339 28.738 0.042 0.000 1.279 336 Q HN 0.546 nan 8.270 nan 0.000 0.444 337 L N 3.066 124.283 121.223 -0.010 0.000 2.043 337 L HA -0.173 4.168 4.340 0.002 0.000 0.212 337 L C 1.963 178.741 176.870 -0.153 0.000 1.075 337 L CA 2.067 56.588 54.840 -0.532 0.000 0.752 337 L CB -0.627 41.249 42.059 -0.305 0.000 0.891 337 L HN 0.838 nan 8.230 nan 0.000 0.432 338 W N -0.545 120.748 121.300 -0.011 0.000 2.374 338 W HA -0.180 4.481 4.660 0.002 0.000 0.288 338 W C 1.794 178.317 176.519 0.006 0.000 1.218 338 W CA 0.950 58.224 57.345 -0.118 0.000 1.245 338 W CB -1.229 27.953 29.460 -0.464 0.000 1.126 338 W HN 0.359 nan 8.180 nan 0.000 0.545 339 Q N -0.020 119.274 119.800 -0.844 0.000 2.123 339 Q HA -0.131 4.211 4.340 0.002 0.000 0.199 339 Q C 2.202 178.047 176.000 -0.259 0.000 0.966 339 Q CA 1.678 57.020 55.803 -0.768 0.000 0.845 339 Q CB -0.692 27.525 28.738 -0.868 0.000 0.907 339 Q HN 0.236 nan 8.270 nan 0.000 0.439 340 F N 1.448 121.213 119.950 -0.308 0.000 2.146 340 F HA -0.132 4.396 4.527 0.002 0.000 0.298 340 F C 1.686 177.393 175.800 -0.155 0.000 1.096 340 F CA 1.130 59.028 58.000 -0.172 0.000 1.275 340 F CB -0.082 38.793 39.000 -0.208 0.000 1.008 340 F HN -0.051 nan 8.300 nan 0.000 0.480 341 L N -0.580 120.523 121.223 -0.200 0.000 2.083 341 L HA -0.221 4.120 4.340 0.002 0.000 0.209 341 L C 2.407 179.104 176.870 -0.289 0.000 1.083 341 L CA 0.721 55.398 54.840 -0.272 0.000 0.752 341 L CB -0.825 41.137 42.059 -0.162 0.000 0.899 341 L HN 0.233 nan 8.230 nan 0.000 0.433 342 L N 0.275 121.402 121.223 -0.160 0.000 2.083 342 L HA -0.223 4.118 4.340 0.002 0.000 0.209 342 L C 2.548 179.309 176.870 -0.181 0.000 1.083 342 L CA 1.783 56.521 54.840 -0.169 0.000 0.752 342 L CB -0.587 41.372 42.059 -0.167 0.000 0.899 342 L HN 0.311 nan 8.230 nan 0.000 0.433 343 E N -0.724 119.337 120.200 -0.232 0.000 2.051 343 E HA -0.220 4.131 4.350 0.002 0.000 0.192 343 E C 2.255 178.699 176.600 -0.260 0.000 0.991 343 E CA 1.288 57.561 56.400 -0.211 0.000 0.799 343 E CB -0.203 29.378 29.700 -0.197 0.000 0.748 343 E HN 0.532 nan 8.360 nan 0.000 0.449 344 L N 0.602 121.580 121.223 -0.409 0.000 2.046 344 L HA -0.189 4.152 4.340 0.002 0.000 0.208 344 L C 2.612 179.286 176.870 -0.326 0.000 1.077 344 L CA 0.881 55.506 54.840 -0.359 0.000 0.747 344 L CB -0.354 41.473 42.059 -0.386 0.000 0.896 344 L HN 0.273 nan 8.230 nan 0.000 0.432 345 L N -0.470 120.527 121.223 -0.377 0.000 2.376 345 L HA -0.101 4.240 4.340 0.002 0.000 0.219 345 L C 1.886 178.687 176.870 -0.114 0.000 1.133 345 L CA 1.260 55.815 54.840 -0.475 0.000 0.816 345 L CB -0.473 41.030 42.059 -0.926 0.000 0.933 345 L HN 0.412 nan 8.230 nan 0.000 0.449 346 T N -5.319 109.212 114.554 -0.039 0.000 3.215 346 T HA 0.121 4.472 4.350 0.002 0.000 0.271 346 T C 0.067 174.745 174.700 -0.037 0.000 1.012 346 T CA -0.510 61.616 62.100 0.043 0.000 0.899 346 T CB -0.061 68.820 68.868 0.021 0.000 1.089 346 T HN -0.067 nan 8.240 nan 0.000 0.552 347 D N 1.284 121.632 120.400 -0.086 0.000 2.453 347 D HA 0.291 4.932 4.640 0.002 0.000 0.238 347 D C 0.886 177.123 176.300 -0.105 0.000 1.088 347 D CA -0.552 53.395 54.000 -0.088 0.000 0.854 347 D CB 1.831 42.569 40.800 -0.102 0.000 1.076 347 D HN 0.108 nan 8.370 nan 0.000 0.533 348 K N 1.445 121.803 120.400 -0.070 0.000 2.113 348 K HA -0.175 4.146 4.320 0.002 0.000 0.208 348 K C 1.623 178.164 176.600 -0.098 0.000 1.047 348 K CA 1.647 57.892 56.287 -0.071 0.000 0.928 348 K CB 0.172 32.646 32.500 -0.043 0.000 0.716 348 K HN 0.385 nan 8.250 nan 0.000 0.446 349 S N -0.757 114.892 115.700 -0.084 0.000 2.507 349 S HA -0.102 4.369 4.470 0.002 0.000 0.235 349 S C 1.696 176.219 174.600 -0.128 0.000 0.988 349 S CA 0.907 59.066 58.200 -0.069 0.000 0.944 349 S CB -0.380 62.807 63.200 -0.022 0.000 0.762 349 S HN 0.381 nan 8.310 nan 0.000 0.526 350 C N 1.299 120.431 119.300 -0.279 0.000 2.906 350 C HA 0.307 4.768 4.460 0.002 0.000 0.274 350 C C 2.371 176.794 174.990 -0.945 0.000 1.257 350 C CA -0.565 57.995 59.018 -0.763 0.000 1.695 350 C CB -1.184 26.172 27.740 -0.640 0.000 1.958 350 C HN 0.633 nan 8.230 nan 0.000 0.619 351 Q N 1.744 121.267 119.800 -0.463 0.000 2.297 351 Q HA -0.168 4.173 4.340 0.002 0.000 0.208 351 Q C 2.212 178.042 176.000 -0.283 0.000 0.981 351 Q CA 1.855 57.459 55.803 -0.331 0.000 0.876 351 Q CB -0.206 28.429 28.738 -0.171 0.000 0.921 351 Q HN 0.854 nan 8.270 nan 0.000 0.446 352 S N 0.215 115.751 115.700 -0.274 0.000 2.453 352 S HA -0.094 4.377 4.470 0.002 0.000 0.231 352 S C 1.417 176.017 174.600 0.000 0.000 1.005 352 S CA 0.666 58.814 58.200 -0.088 0.000 0.949 352 S CB -0.275 62.939 63.200 0.023 0.000 0.774 352 S HN 0.572 nan 8.310 nan 0.000 0.510 353 F N -0.318 119.623 119.950 -0.014 0.000 2.728 353 F HA 0.643 5.171 4.527 0.001 0.000 0.314 353 F C 0.006 175.809 175.800 0.006 0.000 1.094 353 F CA -1.291 56.706 58.000 -0.005 0.000 1.217 353 F CB 0.412 39.415 39.000 0.006 0.000 1.056 353 F HN 0.167 nan 8.300 nan 0.000 0.577 354 I N 1.530 121.994 120.570 -0.176 0.000 2.731 354 I HA 0.523 4.694 4.170 0.002 0.000 0.289 354 I C -1.484 174.501 176.117 -0.221 0.000 1.399 354 I CA -0.338 60.914 61.300 -0.079 0.000 1.048 354 I CB 1.796 39.786 38.000 -0.017 0.000 1.345 354 I HN 0.191 nan 8.210 nan 0.000 0.425 355 S N 3.852 119.477 115.700 -0.125 0.000 2.588 355 S HA 0.561 5.032 4.470 0.002 0.000 0.269 355 S C -1.580 172.968 174.600 -0.087 0.000 1.157 355 S CA -0.916 57.174 58.200 -0.184 0.000 0.824 355 S CB 0.802 63.947 63.200 -0.093 0.000 1.126 355 S HN 0.618 nan 8.310 nan 0.000 0.464 356 W N 1.353 122.685 121.300 0.054 0.000 2.190 356 W HA 0.374 5.035 4.660 0.002 0.000 0.330 356 W C 1.985 178.490 176.519 -0.022 0.000 1.299 356 W CA 0.321 57.703 57.345 0.063 0.000 1.215 356 W CB 0.838 30.227 29.460 -0.117 0.000 1.147 356 W HN 0.978 nan 8.180 nan 0.000 0.563 357 T N -1.372 113.350 114.554 0.279 0.000 3.067 357 T HA 0.221 4.572 4.350 0.002 0.000 0.261 357 T C 1.497 176.226 174.700 0.048 0.000 1.110 357 T CA 0.724 62.903 62.100 0.130 0.000 1.113 357 T CB -0.097 68.846 68.868 0.126 0.000 0.917 357 T HN 1.102 nan 8.240 nan 0.000 0.499 358 G N 1.089 109.890 108.800 0.002 0.000 2.201 358 G HA2 -0.176 3.785 3.960 0.002 0.000 0.212 358 G HA3 -0.176 3.785 3.960 0.002 0.000 0.212 358 G C -0.202 174.732 174.900 0.057 0.000 0.994 358 G CA 0.010 45.053 45.100 -0.096 0.000 0.644 358 G HN 0.698 nan 8.290 nan 0.000 0.508 359 D N 0.970 121.434 120.400 0.106 0.000 2.485 359 D HA 0.542 5.183 4.640 0.002 0.000 0.221 359 D C 1.414 177.786 176.300 0.121 0.000 1.112 359 D CA 1.174 55.234 54.000 0.099 0.000 0.911 359 D CB 0.036 40.889 40.800 0.089 0.000 1.019 359 D HN 1.275 nan 8.370 nan 0.000 0.516 360 G N 3.429 112.245 108.800 0.027 0.000 2.622 360 G HA2 -0.343 3.618 3.960 0.002 0.000 0.307 360 G HA3 -0.343 3.618 3.960 0.002 0.000 0.307 360 G C 0.507 175.293 174.900 -0.191 0.000 1.226 360 G CA 0.500 45.524 45.100 -0.128 0.000 0.997 360 G HN 0.550 nan 8.290 nan 0.000 0.551 361 W N 2.283 123.717 121.300 0.223 0.000 3.269 361 W HA 0.569 5.230 4.660 0.002 0.000 0.413 361 W C 1.020 178.007 176.519 0.781 0.000 1.057 361 W CA -0.028 57.587 57.345 0.449 0.000 1.953 361 W CB 0.309 30.022 29.460 0.422 0.000 1.053 361 W HN 0.544 nan 8.180 nan 0.000 0.753 362 E N 1.483 122.100 120.200 0.695 0.000 2.301 362 E HA 0.354 4.705 4.350 0.002 0.000 0.275 362 E C -0.567 176.426 176.600 0.655 0.000 1.030 362 E CA -0.512 56.199 56.400 0.518 0.000 0.852 362 E CB 0.746 30.604 29.700 0.264 0.000 1.060 362 E HN 0.060 nan 8.360 nan 0.000 0.401 363 F N 1.238 121.381 119.950 0.320 0.000 2.664 363 F HA 0.629 5.157 4.527 0.002 0.000 0.317 363 F C -1.149 174.741 175.800 0.150 0.000 1.108 363 F CA -1.229 56.869 58.000 0.164 0.000 0.957 363 F CB 1.180 40.141 39.000 -0.066 0.000 1.365 363 F HN 0.215 nan 8.300 nan 0.000 0.475 364 K N 1.458 122.024 120.400 0.277 0.000 2.426 364 K HA 0.641 4.962 4.320 0.002 0.000 0.251 364 K C -1.965 174.814 176.600 0.299 0.000 0.941 364 K CA -0.823 55.592 56.287 0.213 0.000 0.808 364 K CB 2.224 34.803 32.500 0.132 0.000 1.265 364 K HN 0.910 nan 8.250 nan 0.000 0.432 365 L N 3.660 125.086 121.223 0.338 0.000 2.287 365 L HA 0.233 4.574 4.340 0.002 0.000 0.280 365 L C 0.804 177.758 176.870 0.139 0.000 1.055 365 L CA -0.419 54.604 54.840 0.305 0.000 0.863 365 L CB 1.398 43.719 42.059 0.436 0.000 1.245 365 L HN 0.718 nan 8.230 nan 0.000 0.432 366 S N 0.543 116.303 115.700 0.100 0.000 2.406 366 S HA -0.087 4.384 4.470 0.002 0.000 0.228 366 S C 0.651 175.239 174.600 -0.019 0.000 1.020 366 S CA 0.954 59.166 58.200 0.021 0.000 0.965 366 S CB -0.022 63.201 63.200 0.039 0.000 0.798 366 S HN 0.644 nan 8.310 nan 0.000 0.488 367 D N 0.392 120.835 120.400 0.072 0.000 2.468 367 D HA 0.233 4.874 4.640 0.002 0.000 0.272 367 D C -2.037 174.302 176.300 0.065 0.000 1.221 367 D CA -2.063 51.957 54.000 0.034 0.000 0.860 367 D CB 1.244 42.105 40.800 0.100 0.000 1.190 367 D HN 0.023 nan 8.370 nan 0.000 0.509 368 P HA -0.116 nan 4.420 nan 0.000 0.218 368 P C 0.828 178.236 177.300 0.180 0.000 1.148 368 P CA 0.791 63.990 63.100 0.166 0.000 0.822 368 P CB 0.781 32.572 31.700 0.152 0.000 0.784 369 D N 0.153 120.591 120.400 0.063 0.000 2.117 369 D HA -0.166 4.475 4.640 0.002 0.000 0.198 369 D C 2.017 178.338 176.300 0.035 0.000 0.982 369 D CA 1.158 55.205 54.000 0.078 0.000 0.828 369 D CB -0.341 40.471 40.800 0.020 0.000 0.967 369 D HN 0.192 nan 8.370 nan 0.000 0.464 370 E N 1.029 121.198 120.200 -0.051 0.000 2.077 370 E HA -0.132 4.219 4.350 0.002 0.000 0.193 370 E C 2.104 178.593 176.600 -0.184 0.000 0.989 370 E CA 0.718 56.991 56.400 -0.212 0.000 0.800 370 E CB -0.269 29.158 29.700 -0.456 0.000 0.746 370 E HN 0.011 nan 8.360 nan 0.000 0.452 371 V N 0.899 120.801 119.914 -0.020 0.000 2.287 371 V HA -0.291 3.830 4.120 0.002 0.000 0.248 371 V C 2.416 178.666 176.094 0.261 0.000 1.053 371 V CA 1.968 64.371 62.300 0.172 0.000 1.027 371 V CB -1.092 30.893 31.823 0.271 0.000 0.646 371 V HN 0.466 nan 8.190 nan 0.000 0.447 372 A N -0.174 122.784 122.820 0.230 0.000 1.933 372 A HA -0.250 4.071 4.320 0.002 0.000 0.218 372 A C 2.425 180.126 177.584 0.195 0.000 1.175 372 A CA 2.014 54.205 52.037 0.258 0.000 0.628 372 A CB -0.571 18.570 19.000 0.235 0.000 0.814 372 A HN 0.490 nan 8.150 nan 0.000 0.444 373 R N -0.436 120.128 120.500 0.107 0.000 2.073 373 R HA -0.113 4.228 4.340 0.002 0.000 0.234 373 R C 2.384 178.720 176.300 0.059 0.000 1.134 373 R CA 1.455 57.583 56.100 0.047 0.000 0.952 373 R CB -0.241 30.055 30.300 -0.007 0.000 0.850 373 R HN 0.500 nan 8.270 nan 0.000 0.433 374 R N -0.415 120.154 120.500 0.116 0.000 2.075 374 R HA -0.197 4.144 4.340 0.002 0.000 0.232 374 R C 2.163 178.573 176.300 0.183 0.000 1.126 374 R CA 1.582 57.811 56.100 0.215 0.000 0.963 374 R CB -0.626 29.892 30.300 0.363 0.000 0.858 374 R HN 0.524 nan 8.270 nan 0.000 0.435 375 W N 1.527 122.771 121.300 -0.094 0.000 2.335 375 W HA -0.185 4.476 4.660 0.002 0.000 0.311 375 W C 1.853 178.153 176.519 -0.366 0.000 1.213 375 W CA 1.311 58.324 57.345 -0.554 0.000 1.274 375 W CB -0.310 29.014 29.460 -0.227 0.000 1.148 375 W HN 0.160 nan 8.180 nan 0.000 0.498 376 G N 0.777 109.447 108.800 -0.216 0.000 2.446 376 G HA2 -0.369 3.592 3.960 0.002 0.000 0.217 376 G HA3 -0.369 3.592 3.960 0.002 0.000 0.217 376 G C 1.487 176.212 174.900 -0.292 0.000 1.168 376 G CA 1.342 46.247 45.100 -0.324 0.000 0.771 376 G HN 0.308 nan 8.290 nan 0.000 0.551 377 K N 0.119 120.419 120.400 -0.168 0.000 2.097 377 K HA -0.126 4.195 4.320 0.002 0.000 0.206 377 K C 2.557 179.060 176.600 -0.161 0.000 1.049 377 K CA 1.286 57.502 56.287 -0.119 0.000 0.933 377 K CB -0.091 32.389 32.500 -0.033 0.000 0.717 377 K HN 0.164 nan 8.250 nan 0.000 0.442 378 R N 1.101 121.463 120.500 -0.231 0.000 2.092 378 R HA -0.017 4.324 4.340 0.002 0.000 0.231 378 R C 1.185 177.275 176.300 -0.349 0.000 1.119 378 R CA 1.545 57.499 56.100 -0.243 0.000 0.970 378 R CB 0.108 30.211 30.300 -0.328 0.000 0.864 378 R HN 0.006 nan 8.270 nan 0.000 0.440 379 K N 0.146 120.201 120.400 -0.575 0.000 2.387 379 K HA 0.092 4.413 4.320 0.002 0.000 0.198 379 K C -0.280 176.104 176.600 -0.360 0.000 1.022 379 K CA 0.259 56.213 56.287 -0.555 0.000 1.128 379 K CB -0.339 31.610 32.500 -0.919 0.000 0.853 379 K HN 0.442 nan 8.250 nan 0.000 0.523 380 N N 1.786 120.318 118.700 -0.281 0.000 2.740 380 N HA -0.190 4.551 4.740 0.002 0.000 0.248 380 N C -1.238 174.156 175.510 -0.193 0.000 1.062 380 N CA 0.360 53.295 53.050 -0.191 0.000 0.704 380 N CB -0.467 37.935 38.487 -0.142 0.000 0.968 380 N HN 0.134 nan 8.380 nan 0.000 0.547 381 K N 0.457 120.712 120.400 -0.242 0.000 2.484 381 K HA 0.215 4.536 4.320 0.002 0.000 0.226 381 K C -1.674 174.830 176.600 -0.160 0.000 1.031 381 K CA -1.583 54.580 56.287 -0.208 0.000 1.026 381 K CB 1.452 33.788 32.500 -0.274 0.000 1.412 381 K HN 0.146 nan 8.250 nan 0.000 0.492 382 P HA -0.182 nan 4.420 nan 0.000 0.223 382 P C 0.316 177.581 177.300 -0.059 0.000 1.144 382 P CA 0.963 64.017 63.100 -0.077 0.000 0.783 382 P CB 0.380 32.045 31.700 -0.059 0.000 0.771 383 K N -0.884 119.478 120.400 -0.065 0.000 2.487 383 K HA 0.110 4.431 4.320 0.002 0.000 0.192 383 K C 1.065 177.644 176.600 -0.036 0.000 1.027 383 K CA -0.433 55.828 56.287 -0.043 0.000 1.054 383 K CB -0.657 31.817 32.500 -0.044 0.000 0.824 383 K HN 0.240 nan 8.250 nan 0.000 0.510 384 M N 2.982 122.548 119.600 -0.056 0.000 2.248 384 M HA -0.052 4.429 4.480 0.002 0.000 0.345 384 M C -0.174 176.144 176.300 0.031 0.000 1.243 384 M CA 0.100 55.384 55.300 -0.027 0.000 1.090 384 M CB 0.107 32.663 32.600 -0.073 0.000 1.683 384 M HN 0.229 nan 8.290 nan 0.000 0.450 385 N N 3.167 121.906 118.700 0.064 0.000 3.204 385 N HA 0.172 4.913 4.740 0.002 0.000 0.285 385 N C -0.287 175.306 175.510 0.140 0.000 1.536 385 N CA -0.698 52.413 53.050 0.102 0.000 0.832 385 N CB -0.126 38.411 38.487 0.083 0.000 1.645 385 N HN 0.599 nan 8.380 nan 0.000 0.586 386 Y N -0.227 120.125 120.300 0.087 0.000 2.293 386 Y HA -0.019 4.532 4.550 0.002 0.000 0.291 386 Y C 2.061 178.019 175.900 0.098 0.000 1.137 386 Y CA 1.911 60.078 58.100 0.111 0.000 1.202 386 Y CB 0.059 38.596 38.460 0.128 0.000 0.990 386 Y HN 0.705 nan 8.280 nan 0.000 0.537 387 E N 1.023 121.187 120.200 -0.059 0.000 2.051 387 E HA -0.232 4.119 4.350 0.002 0.000 0.192 387 E C 1.890 178.387 176.600 -0.172 0.000 0.991 387 E CA 1.761 58.083 56.400 -0.130 0.000 0.799 387 E CB -0.094 29.606 29.700 0.000 0.000 0.748 387 E HN 0.563 nan 8.360 nan 0.000 0.449 388 K N 0.247 120.597 120.400 -0.084 0.000 2.057 388 K HA -0.144 4.178 4.320 0.002 0.000 0.206 388 K C 2.322 178.880 176.600 -0.070 0.000 1.050 388 K CA 1.042 57.297 56.287 -0.055 0.000 0.935 388 K CB -0.256 32.246 32.500 0.003 0.000 0.715 388 K HN 0.068 nan 8.250 nan 0.000 0.439 389 L N 1.529 122.707 121.223 -0.075 0.000 2.017 389 L HA -0.214 4.127 4.340 0.002 0.000 0.208 389 L C 2.283 179.023 176.870 -0.217 0.000 1.073 389 L CA 2.086 56.880 54.840 -0.076 0.000 0.745 389 L CB -0.696 41.370 42.059 0.012 0.000 0.894 389 L HN 0.210 nan 8.230 nan 0.000 0.432 390 S N -0.848 114.586 115.700 -0.443 0.000 2.382 390 S HA -0.261 4.210 4.470 0.002 0.000 0.228 390 S C 2.212 176.671 174.600 -0.236 0.000 1.027 390 S CA 1.132 59.103 58.200 -0.381 0.000 0.991 390 S CB -0.729 62.127 63.200 -0.574 0.000 0.823 390 S HN 0.563 nan 8.310 nan 0.000 0.469 391 R N 1.453 121.829 120.500 -0.207 0.000 2.081 391 R HA -0.023 4.318 4.340 0.002 0.000 0.235 391 R C 2.542 178.733 176.300 -0.182 0.000 1.131 391 R CA 1.470 57.477 56.100 -0.155 0.000 0.960 391 R CB -1.079 29.153 30.300 -0.114 0.000 0.856 391 R HN 0.544 nan 8.270 nan 0.000 0.436 392 G N 0.820 109.508 108.800 -0.187 0.000 2.440 392 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 392 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 392 G C 1.422 176.128 174.900 -0.323 0.000 1.154 392 G CA 0.683 45.630 45.100 -0.255 0.000 0.767 392 G HN 0.243 nan 8.290 nan 0.000 0.552 393 L N -0.356 120.725 121.223 -0.237 0.000 2.056 393 L HA -0.012 4.329 4.340 0.002 0.000 0.207 393 L C 3.166 179.707 176.870 -0.548 0.000 1.078 393 L CA 0.876 55.580 54.840 -0.225 0.000 0.749 393 L CB -0.277 41.593 42.059 -0.314 0.000 0.901 393 L HN 0.140 nan 8.230 nan 0.000 0.433 394 R N -1.066 119.034 120.500 -0.667 0.000 2.115 394 R HA -0.209 4.133 4.340 0.002 0.000 0.230 394 R C 2.265 178.161 176.300 -0.673 0.000 1.111 394 R CA 1.501 56.917 56.100 -1.140 0.000 0.976 394 R CB -0.488 29.562 30.300 -0.416 0.000 0.870 394 R HN 0.335 nan 8.270 nan 0.000 0.445 395 Y N 0.170 120.181 120.300 -0.482 0.000 2.274 395 Y HA -0.247 4.304 4.550 0.002 0.000 0.290 395 Y C 1.271 177.037 175.900 -0.222 0.000 1.145 395 Y CA 1.393 59.292 58.100 -0.334 0.000 1.203 395 Y CB -0.100 38.117 38.460 -0.405 0.000 0.984 395 Y HN -0.016 nan 8.280 nan 0.000 0.533 396 Y N -1.034 119.200 120.300 -0.110 0.000 2.578 396 Y HA -0.110 4.441 4.550 0.002 0.000 0.297 396 Y C 1.540 177.487 175.900 0.077 0.000 1.176 396 Y CA -0.124 57.941 58.100 -0.057 0.000 1.315 396 Y CB -0.855 37.637 38.460 0.054 0.000 1.031 396 Y HN 0.224 nan 8.280 nan 0.000 0.524 397 Y N 0.115 120.497 120.300 0.137 0.000 2.092 397 Y HA -0.198 4.353 4.550 0.002 0.000 0.282 397 Y C 2.150 178.098 175.900 0.081 0.000 1.126 397 Y CA 0.744 58.923 58.100 0.132 0.000 1.111 397 Y CB -0.987 37.477 38.460 0.006 0.000 0.987 397 Y HN 0.125 nan 8.280 nan 0.000 0.489 398 D N 0.035 120.518 120.400 0.137 0.000 2.309 398 D HA -0.111 4.530 4.640 0.002 0.000 0.212 398 D C 1.493 177.785 176.300 -0.013 0.000 0.968 398 D CA 0.781 54.800 54.000 0.031 0.000 0.882 398 D CB 0.096 40.873 40.800 -0.039 0.000 0.918 398 D HN 0.256 nan 8.370 nan 0.000 0.503 399 K N 0.658 121.027 120.400 -0.051 0.000 2.404 399 K HA 0.031 4.352 4.320 0.002 0.000 0.194 399 K C 0.314 176.915 176.600 0.002 0.000 1.023 399 K CA -0.093 56.157 56.287 -0.063 0.000 1.094 399 K CB 0.122 32.553 32.500 -0.114 0.000 0.841 399 K HN 0.034 nan 8.250 nan 0.000 0.523 400 N N 0.939 119.700 118.700 0.101 0.000 2.721 400 N HA -0.220 4.521 4.740 0.002 0.000 0.249 400 N C 0.571 176.011 175.510 -0.117 0.000 1.072 400 N CA 0.657 53.732 53.050 0.041 0.000 0.710 400 N CB -1.440 37.051 38.487 0.007 0.000 0.993 400 N HN 0.319 nan 8.380 nan 0.000 0.547 401 I N -0.570 119.953 120.570 -0.078 0.000 2.729 401 I HA 0.163 4.334 4.170 0.002 0.000 0.256 401 I C 0.821 176.875 176.117 -0.104 0.000 1.115 401 I CA 0.803 61.973 61.300 -0.218 0.000 1.446 401 I CB 0.284 38.008 38.000 -0.461 0.000 1.176 401 I HN 0.027 nan 8.210 nan 0.000 0.446 402 I N 0.019 120.614 120.570 0.042 0.000 2.569 402 I HA 0.319 4.490 4.170 0.002 0.000 0.290 402 I C -1.153 175.258 176.117 0.491 0.000 1.088 402 I CA -0.641 60.734 61.300 0.125 0.000 1.047 402 I CB 2.052 40.090 38.000 0.062 0.000 1.237 402 I HN 0.005 nan 8.210 nan 0.000 0.421 403 H N 4.032 123.228 119.070 0.210 0.000 2.621 403 H HA 0.461 5.018 4.556 0.002 0.000 0.360 403 H C -0.759 174.620 175.328 0.084 0.000 1.163 403 H CA -0.987 55.125 56.048 0.107 0.000 1.194 403 H CB 2.019 31.773 29.762 -0.013 0.000 1.649 403 H HN 0.367 nan 8.280 nan 0.000 0.532 404 K N 0.804 121.171 120.400 -0.056 0.000 2.172 404 K HA 0.254 4.575 4.320 0.002 0.000 0.276 404 K C -0.533 175.907 176.600 -0.267 0.000 1.013 404 K CA -0.439 55.688 56.287 -0.267 0.000 0.913 404 K CB 0.621 32.907 32.500 -0.356 0.000 1.055 404 K HN 0.530 nan 8.250 nan 0.000 0.461 405 T N 2.904 117.275 114.554 -0.306 0.000 2.752 405 T HA 0.171 4.522 4.350 0.002 0.000 0.295 405 T C -0.074 174.513 174.700 -0.187 0.000 0.923 405 T CA -0.350 61.637 62.100 -0.188 0.000 1.112 405 T CB 0.796 69.570 68.868 -0.157 0.000 0.884 405 T HN 0.679 nan 8.240 nan 0.000 0.525 406 A N 2.925 125.661 122.820 -0.139 0.000 2.520 406 A HA 0.507 4.828 4.320 0.002 0.000 0.235 406 A C 1.625 179.152 177.584 -0.096 0.000 1.065 406 A CA 0.161 52.125 52.037 -0.122 0.000 0.764 406 A CB -0.611 18.331 19.000 -0.096 0.000 1.002 406 A HN 1.589 nan 8.150 nan 0.000 0.502 407 G N 0.560 109.307 108.800 -0.088 0.000 2.168 407 G HA2 -0.254 3.707 3.960 0.002 0.000 0.257 407 G HA3 -0.254 3.707 3.960 0.002 0.000 0.257 407 G C 0.145 175.007 174.900 -0.064 0.000 0.997 407 G CA 1.308 46.369 45.100 -0.065 0.000 0.708 407 G HN 0.951 nan 8.290 nan 0.000 0.520 408 K N -1.505 118.840 120.400 -0.092 0.000 2.495 408 K HA 0.755 5.076 4.320 0.002 0.000 0.268 408 K C -0.527 176.004 176.600 -0.115 0.000 1.008 408 K CA -1.113 55.125 56.287 -0.081 0.000 0.882 408 K CB 1.131 33.581 32.500 -0.084 0.000 1.443 408 K HN 0.021 nan 8.250 nan 0.000 0.447 409 R N 1.369 121.834 120.500 -0.058 0.000 2.534 409 R HA 0.304 4.645 4.340 0.002 0.000 0.301 409 R C -0.910 175.429 176.300 0.065 0.000 0.961 409 R CA -0.606 55.446 56.100 -0.081 0.000 0.871 409 R CB 0.479 30.799 30.300 0.035 0.000 1.170 409 R HN 0.758 nan 8.270 nan 0.000 0.446 410 Y N -0.906 119.359 120.300 -0.058 0.000 4.569 410 Y HA -0.275 4.276 4.550 0.002 0.000 0.237 410 Y C -0.126 175.761 175.900 -0.021 0.000 1.090 410 Y CA 0.248 58.392 58.100 0.074 0.000 2.052 410 Y CB -1.664 36.859 38.460 0.106 0.000 1.621 410 Y HN 0.215 nan 8.280 nan 0.000 0.682 411 V N 0.614 120.380 119.914 -0.247 0.000 2.417 411 V HA 0.601 4.722 4.120 0.002 0.000 0.291 411 V C -0.163 175.536 176.094 -0.657 0.000 1.024 411 V CA -0.907 61.224 62.300 -0.282 0.000 0.861 411 V CB 1.332 33.056 31.823 -0.165 0.000 0.985 411 V HN 0.127 nan 8.190 nan 0.000 0.436 412 Y N 2.746 122.711 120.300 -0.558 0.000 2.698 412 Y HA 0.792 5.343 4.550 0.002 0.000 0.332 412 Y C 0.113 175.655 175.900 -0.596 0.000 1.119 412 Y CA -1.173 56.558 58.100 -0.615 0.000 1.109 412 Y CB 1.881 39.857 38.460 -0.807 0.000 1.308 412 Y HN 0.504 nan 8.280 nan 0.000 0.499 413 R N 0.733 121.191 120.500 -0.070 0.000 2.535 413 R HA 0.432 4.773 4.340 0.002 0.000 0.274 413 R C -2.198 174.237 176.300 0.226 0.000 1.090 413 R CA -0.637 55.576 56.100 0.188 0.000 0.930 413 R CB 1.002 31.424 30.300 0.202 0.000 1.223 413 R HN 0.579 nan 8.270 nan 0.000 0.441 414 F N 3.844 124.081 119.950 0.477 0.000 2.506 414 F HA 0.072 4.600 4.527 0.002 0.000 0.371 414 F C 1.560 177.389 175.800 0.048 0.000 1.078 414 F CA 0.055 58.195 58.000 0.234 0.000 1.195 414 F CB 1.504 40.628 39.000 0.207 0.000 1.099 414 F HN 0.394 nan 8.300 nan 0.000 0.548 415 V N 0.283 120.214 119.914 0.028 0.000 3.578 415 V HA 0.137 4.258 4.120 0.002 0.000 0.290 415 V C 0.569 176.577 176.094 -0.144 0.000 1.376 415 V CA -0.613 61.623 62.300 -0.107 0.000 1.083 415 V CB -1.337 30.267 31.823 -0.365 0.000 0.911 415 V HN 0.770 nan 8.190 nan 0.000 0.433 416 C N -0.536 118.671 119.300 -0.155 0.000 2.403 416 C HA 0.621 5.083 4.460 0.002 0.000 0.361 416 C C 0.645 175.493 174.990 -0.236 0.000 1.274 416 C CA -0.392 58.504 59.018 -0.202 0.000 2.433 416 C CB 0.772 28.345 27.740 -0.278 0.000 2.323 416 C HN 0.478 nan 8.230 nan 0.000 0.614 417 D N 0.780 121.055 120.400 -0.208 0.000 2.551 417 D HA 0.164 4.805 4.640 0.002 0.000 0.223 417 D C 1.032 177.161 176.300 -0.284 0.000 1.144 417 D CA -0.011 53.864 54.000 -0.208 0.000 1.025 417 D CB -0.310 40.423 40.800 -0.112 0.000 1.085 417 D HN 0.615 nan 8.370 nan 0.000 0.506 418 L N 1.733 122.631 121.223 -0.542 0.000 2.217 418 L HA -0.119 4.222 4.340 0.002 0.000 0.211 418 L C 2.386 179.014 176.870 -0.404 0.000 1.107 418 L CA 0.592 55.049 54.840 -0.638 0.000 0.783 418 L CB -0.192 41.106 42.059 -1.269 0.000 0.919 418 L HN 0.414 nan 8.230 nan 0.000 0.442 419 Q N 0.050 119.696 119.800 -0.257 0.000 2.061 419 Q HA -0.206 4.136 4.340 0.002 0.000 0.204 419 Q C 2.255 178.274 176.000 0.031 0.000 0.984 419 Q CA 2.238 58.097 55.803 0.093 0.000 0.846 419 Q CB 0.093 28.958 28.738 0.213 0.000 0.902 419 Q HN 0.383 nan 8.270 nan 0.000 0.421 420 S N 0.531 116.223 115.700 -0.014 0.000 2.387 420 S HA -0.112 4.359 4.470 0.002 0.000 0.226 420 S C 1.735 176.347 174.600 0.019 0.000 1.026 420 S CA 0.949 59.150 58.200 0.000 0.000 0.972 420 S CB -0.252 62.943 63.200 -0.007 0.000 0.814 420 S HN 0.384 nan 8.310 nan 0.000 0.477 421 L N 1.138 122.367 121.223 0.010 0.000 2.027 421 L HA 0.036 4.377 4.340 0.002 0.000 0.206 421 L C 1.793 178.724 176.870 0.102 0.000 1.074 421 L CA 1.619 56.516 54.840 0.094 0.000 0.745 421 L CB -0.480 41.625 42.059 0.078 0.000 0.898 421 L HN 0.168 nan 8.230 nan 0.000 0.433 422 L N 0.007 121.263 121.223 0.055 0.000 2.131 422 L HA 0.270 4.611 4.340 0.002 0.000 0.206 422 L C 1.843 178.760 176.870 0.078 0.000 1.087 422 L CA 1.289 56.188 54.840 0.099 0.000 0.767 422 L CB -1.248 40.920 42.059 0.181 0.000 0.917 422 L HN 0.522 nan 8.230 nan 0.000 0.441 423 G N -2.411 106.403 108.800 0.024 0.000 2.131 423 G HA2 -0.290 3.671 3.960 0.002 0.000 0.223 423 G HA3 -0.290 3.671 3.960 0.002 0.000 0.223 423 G C -0.091 174.654 174.900 -0.258 0.000 0.990 423 G CA -0.078 44.942 45.100 -0.133 0.000 0.671 423 G HN 0.262 nan 8.290 nan 0.000 0.521 424 Y N 0.344 120.672 120.300 0.047 0.000 2.499 424 Y HA 0.651 5.202 4.550 0.002 0.000 0.347 424 Y C 0.838 176.800 175.900 0.103 0.000 0.987 424 Y CA -0.181 57.946 58.100 0.045 0.000 1.044 424 Y CB 1.992 40.476 38.460 0.041 0.000 1.245 424 Y HN 0.311 nan 8.280 nan 0.000 0.461 425 T N -1.358 113.274 114.554 0.130 0.000 2.934 425 T HA 0.323 4.674 4.350 0.002 0.000 0.283 425 T C -2.300 172.151 174.700 -0.416 0.000 1.005 425 T CA -2.258 59.824 62.100 -0.029 0.000 1.041 425 T CB 1.813 70.636 68.868 -0.076 0.000 1.042 425 T HN 0.282 nan 8.240 nan 0.000 0.505 426 P HA -0.061 nan 4.420 nan 0.000 0.216 426 P C 1.219 177.760 177.300 -1.264 0.000 1.150 426 P CA 0.967 63.178 63.100 -1.481 0.000 0.837 426 P CB 0.091 30.960 31.700 -1.385 0.000 0.786 427 E N -0.186 119.613 120.200 -0.669 0.000 2.051 427 E HA -0.190 4.161 4.350 0.002 0.000 0.192 427 E C 1.971 178.395 176.600 -0.292 0.000 0.991 427 E CA 1.279 57.439 56.400 -0.400 0.000 0.799 427 E CB -0.784 28.789 29.700 -0.212 0.000 0.748 427 E HN 0.374 nan 8.360 nan 0.000 0.449 428 E N -0.191 119.873 120.200 -0.227 0.000 2.058 428 E HA -0.190 4.161 4.350 0.002 0.000 0.194 428 E C 1.868 178.401 176.600 -0.112 0.000 0.997 428 E CA 0.756 57.101 56.400 -0.091 0.000 0.801 428 E CB -0.097 29.624 29.700 0.034 0.000 0.746 428 E HN 0.056 nan 8.360 nan 0.000 0.450 429 L N 0.506 121.574 121.223 -0.258 0.000 2.046 429 L HA -0.177 4.164 4.340 0.002 0.000 0.208 429 L C 1.898 178.676 176.870 -0.152 0.000 1.077 429 L CA 1.893 56.563 54.840 -0.284 0.000 0.747 429 L CB -0.652 41.116 42.059 -0.485 0.000 0.896 429 L HN 0.273 nan 8.230 nan 0.000 0.432 430 H N -1.949 116.939 119.070 -0.304 0.000 2.457 430 H HA -0.055 4.502 4.556 0.002 0.000 0.294 430 H C 2.062 177.328 175.328 -0.104 0.000 1.064 430 H CA 0.559 56.484 56.048 -0.204 0.000 1.330 430 H CB 0.184 29.809 29.762 -0.228 0.000 1.395 430 H HN 0.450 nan 8.280 nan 0.000 0.541 431 A N 1.089 123.919 122.820 0.017 0.000 1.872 431 A HA -0.138 4.183 4.320 0.002 0.000 0.214 431 A C 2.302 179.888 177.584 0.004 0.000 1.187 431 A CA 1.098 53.138 52.037 0.005 0.000 0.614 431 A CB -0.480 18.513 19.000 -0.013 0.000 0.826 431 A HN 0.246 nan 8.150 nan 0.000 0.442 432 M N -0.551 119.046 119.600 -0.005 0.000 2.279 432 M HA -0.035 4.446 4.480 0.002 0.000 0.264 432 M C 1.296 177.597 176.300 0.001 0.000 1.062 432 M CA 1.170 56.467 55.300 -0.005 0.000 1.099 432 M CB -0.301 32.286 32.600 -0.022 0.000 1.394 432 M HN 0.302 nan 8.290 nan 0.000 0.426 433 L N -1.033 120.201 121.223 0.019 0.000 2.640 433 L HA 0.147 4.488 4.340 0.002 0.000 0.230 433 L C 0.063 176.949 176.870 0.026 0.000 1.123 433 L CA -0.299 54.562 54.840 0.035 0.000 0.900 433 L CB -0.263 41.857 42.059 0.101 0.000 1.146 433 L HN 0.226 nan 8.230 nan 0.000 0.484 434 D N 1.030 121.442 120.400 0.019 0.000 2.697 434 D HA -0.164 4.477 4.640 0.002 0.000 0.238 434 D C -0.338 175.964 176.300 0.003 0.000 1.152 434 D CA 0.189 54.193 54.000 0.008 0.000 0.666 434 D CB -0.592 40.207 40.800 -0.001 0.000 1.037 434 D HN -0.052 nan 8.370 nan 0.000 0.423 435 V N 0.437 120.353 119.914 0.003 0.000 2.530 435 V HA 0.501 4.622 4.120 0.002 0.000 0.282 435 V C 1.847 177.914 176.094 -0.044 0.000 1.048 435 V CA 0.697 62.979 62.300 -0.031 0.000 0.997 435 V CB 0.980 32.736 31.823 -0.110 0.000 0.987 435 V HN 0.446 nan 8.190 nan 0.000 0.477 436 K N 4.441 124.819 120.400 -0.036 0.000 2.005 436 K HA 0.585 4.906 4.320 0.002 0.000 0.206 436 K C 0.066 176.645 176.600 -0.035 0.000 1.044 436 K CA 1.735 58.005 56.287 -0.028 0.000 0.942 436 K CB -1.645 30.844 32.500 -0.019 0.000 0.727 436 K HN 1.584 nan 8.250 nan 0.000 0.439 437 P HA 0.000 nan 4.420 nan 0.000 0.216 437 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 437 P CB 0.000 31.681 31.700 -0.031 0.000 0.726