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_A 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 0.028 0.000 1.155 300 P CA 0.000 63.112 63.100 0.020 0.000 0.800 300 P CB 0.000 31.710 31.700 0.017 0.000 0.726 301 K N 1.385 121.806 120.400 0.035 0.000 2.187 301 K HA 0.517 4.837 4.320 -0.000 0.000 0.242 301 K C 1.079 177.712 176.600 0.056 0.000 1.179 301 K CA 0.719 57.032 56.287 0.043 0.000 1.097 301 K CB 0.636 33.166 32.500 0.050 0.000 1.634 301 K HN 1.173 nan 8.250 nan 0.000 0.335 302 G N 1.128 109.956 108.800 0.047 0.000 2.568 302 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.222 302 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.222 302 G C -0.109 174.828 174.900 0.062 0.000 1.321 302 G CA -0.356 44.774 45.100 0.050 0.000 0.893 302 G HN 0.502 nan 8.290 nan 0.000 0.569 303 T N -2.954 111.644 114.554 0.074 0.000 2.905 303 T HA 0.624 4.974 4.350 -0.000 0.000 0.283 303 T C 1.060 175.850 174.700 0.149 0.000 1.031 303 T CA 0.548 62.709 62.100 0.101 0.000 1.002 303 T CB 1.730 70.653 68.868 0.091 0.000 1.200 303 T HN 1.528 nan 8.240 nan 0.000 0.560 304 F N 1.206 121.179 119.950 0.038 0.000 2.134 304 F HA 0.062 4.588 4.527 -0.000 0.000 0.299 304 F C 2.399 178.279 175.800 0.133 0.000 1.097 304 F CA 1.740 59.776 58.000 0.060 0.000 1.264 304 F CB -0.369 38.641 39.000 0.017 0.000 1.001 304 F HN 0.715 nan 8.300 nan 0.000 0.479 305 K N 0.303 120.706 120.400 0.005 0.000 2.063 305 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 305 K C 1.823 178.360 176.600 -0.105 0.000 1.048 305 K CA 2.123 58.356 56.287 -0.090 0.000 0.928 305 K CB -0.347 32.164 32.500 0.019 0.000 0.713 305 K HN 0.265 nan 8.250 nan 0.000 0.442 306 D N -0.522 119.862 120.400 -0.027 0.000 2.117 306 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 306 D C 1.752 178.035 176.300 -0.028 0.000 0.982 306 D CA 1.050 55.040 54.000 -0.017 0.000 0.828 306 D CB -0.350 40.464 40.800 0.022 0.000 0.967 306 D HN 0.324 nan 8.370 nan 0.000 0.464 307 Y N 1.987 122.197 120.300 -0.150 0.000 2.165 307 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 307 Y C 2.191 177.959 175.900 -0.219 0.000 1.155 307 Y CA 1.268 59.277 58.100 -0.151 0.000 1.164 307 Y CB -0.310 38.076 38.460 -0.124 0.000 0.978 307 Y HN -0.225 nan 8.280 nan 0.000 0.513 308 V N 0.859 120.579 119.914 -0.323 0.000 2.358 308 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 308 V C 2.373 178.313 176.094 -0.256 0.000 1.047 308 V CA 2.264 64.340 62.300 -0.374 0.000 1.035 308 V CB -0.583 30.988 31.823 -0.419 0.000 0.658 308 V HN 0.343 nan 8.190 nan 0.000 0.452 309 R N 0.072 120.461 120.500 -0.186 0.000 2.092 309 R HA -0.185 4.155 4.340 -0.000 0.000 0.231 309 R C 2.108 178.332 176.300 -0.127 0.000 1.119 309 R CA 1.770 57.796 56.100 -0.124 0.000 0.970 309 R CB -0.449 29.801 30.300 -0.083 0.000 0.864 309 R HN 0.610 nan 8.270 nan 0.000 0.440 310 D N 0.625 120.933 120.400 -0.152 0.000 2.097 310 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 310 D C 1.833 178.032 176.300 -0.167 0.000 0.989 310 D CA 1.353 55.269 54.000 -0.140 0.000 0.827 310 D CB 0.174 40.890 40.800 -0.140 0.000 0.966 310 D HN 0.070 nan 8.370 nan 0.000 0.456 311 R N -0.106 120.240 120.500 -0.257 0.000 2.092 311 R HA 0.057 4.396 4.340 -0.000 0.000 0.231 311 R C 2.406 178.622 176.300 -0.140 0.000 1.119 311 R CA 1.065 57.029 56.100 -0.227 0.000 0.970 311 R CB -0.302 29.802 30.300 -0.327 0.000 0.864 311 R HN 0.183 nan 8.270 nan 0.000 0.440 312 A N 1.479 124.221 122.820 -0.130 0.000 1.933 312 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 312 A C 1.345 178.889 177.584 -0.066 0.000 1.175 312 A CA 1.666 53.652 52.037 -0.085 0.000 0.628 312 A CB -0.305 18.649 19.000 -0.076 0.000 0.814 312 A HN 0.135 nan 8.150 nan 0.000 0.444 313 D N -0.401 119.957 120.400 -0.070 0.000 2.378 313 D HA -0.011 4.629 4.640 -0.000 0.000 0.222 313 D C 1.159 177.432 176.300 -0.046 0.000 0.980 313 D CA 0.690 54.659 54.000 -0.052 0.000 0.907 313 D CB -0.048 40.722 40.800 -0.050 0.000 0.899 313 D HN 0.470 nan 8.370 nan 0.000 0.527 314 L N -0.009 121.181 121.223 -0.055 0.000 2.769 314 L HA 0.164 4.504 4.340 -0.000 0.000 0.240 314 L C 0.085 176.932 176.870 -0.039 0.000 1.163 314 L CA -0.148 54.666 54.840 -0.043 0.000 0.962 314 L CB 0.058 42.089 42.059 -0.047 0.000 1.258 314 L HN -0.110 nan 8.230 nan 0.000 0.513 315 N N 0.633 119.308 118.700 -0.041 0.000 2.776 315 N HA -0.167 4.573 4.740 -0.000 0.000 0.250 315 N C -0.063 175.426 175.510 -0.036 0.000 1.112 315 N CA 1.010 54.038 53.050 -0.036 0.000 0.733 315 N CB -1.026 37.442 38.487 -0.032 0.000 1.097 315 N HN 0.478 nan 8.380 nan 0.000 0.558 316 K N 0.334 120.709 120.400 -0.042 0.000 2.177 316 K HA 0.272 4.592 4.320 -0.000 0.000 0.238 316 K C 0.552 177.134 176.600 -0.030 0.000 1.015 316 K CA -0.662 55.605 56.287 -0.033 0.000 0.922 316 K CB 0.721 33.196 32.500 -0.041 0.000 1.127 316 K HN -0.049 nan 8.250 nan 0.000 0.469 317 D N 0.429 120.822 120.400 -0.010 0.000 3.059 317 D HA -0.169 4.471 4.640 -0.000 0.000 0.220 317 D C -0.521 175.781 176.300 0.004 0.000 1.169 317 D CA 1.275 55.277 54.000 0.004 0.000 0.902 317 D CB -0.645 40.154 40.800 -0.001 0.000 1.116 317 D HN 0.474 nan 8.370 nan 0.000 0.417 318 K N 0.286 120.682 120.400 -0.006 0.000 3.271 318 K HA 0.181 4.501 4.320 -0.000 0.000 0.192 318 K C -2.513 174.079 176.600 -0.013 0.000 1.108 318 K CA -0.960 55.324 56.287 -0.006 0.000 0.902 318 K CB 1.868 34.363 32.500 -0.009 0.000 0.889 318 K HN 0.081 nan 8.250 nan 0.000 0.520 319 P HA 0.019 nan 4.420 nan 0.000 0.271 319 P C 1.094 178.373 177.300 -0.035 0.000 1.216 319 P CA -0.157 62.924 63.100 -0.031 0.000 0.776 319 P CB 1.536 33.214 31.700 -0.037 0.000 0.881 320 V N 3.115 122.995 119.914 -0.056 0.000 2.515 320 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 320 V C 1.410 177.447 176.094 -0.095 0.000 1.058 320 V CA 1.580 63.826 62.300 -0.090 0.000 1.064 320 V CB -0.670 31.041 31.823 -0.187 0.000 0.675 320 V HN 0.487 nan 8.190 nan 0.000 0.461 321 I N 0.999 121.516 120.570 -0.088 0.000 2.668 321 I HA 0.322 4.492 4.170 -0.000 0.000 0.276 321 I C -2.806 173.277 176.117 -0.057 0.000 1.139 321 I CA -1.799 59.456 61.300 -0.075 0.000 1.133 321 I CB 1.426 39.372 38.000 -0.091 0.000 1.327 321 I HN 0.059 nan 8.210 nan 0.000 0.520 322 P HA 0.091 nan 4.420 nan 0.000 0.271 322 P C 0.785 178.078 177.300 -0.012 0.000 1.220 322 P CA 0.099 63.193 63.100 -0.009 0.000 0.768 322 P CB 1.356 33.063 31.700 0.012 0.000 0.848 323 A N 4.548 127.372 122.820 0.005 0.000 1.908 323 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 323 A C 2.117 179.705 177.584 0.007 0.000 1.181 323 A CA 2.216 54.250 52.037 -0.005 0.000 0.627 323 A CB -1.592 17.471 19.000 0.104 0.000 0.818 323 A HN 0.535 nan 8.150 nan 0.000 0.445 324 A N -0.154 122.691 122.820 0.042 0.000 1.883 324 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 324 A C 2.525 180.132 177.584 0.038 0.000 1.186 324 A CA 2.270 54.331 52.037 0.041 0.000 0.624 324 A CB -1.065 17.964 19.000 0.048 0.000 0.822 324 A HN 1.104 nan 8.150 nan 0.000 0.444 325 A N -0.747 122.094 122.820 0.036 0.000 1.902 325 A HA -0.024 4.295 4.320 -0.000 0.000 0.217 325 A C 2.119 179.746 177.584 0.072 0.000 1.181 325 A CA 1.736 53.801 52.037 0.047 0.000 0.623 325 A CB -0.585 18.433 19.000 0.030 0.000 0.818 325 A HN 0.636 nan 8.150 nan 0.000 0.443 326 L N -0.318 120.929 121.223 0.039 0.000 2.093 326 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 326 L C 2.645 179.569 176.870 0.090 0.000 1.085 326 L CA 2.013 56.895 54.840 0.070 0.000 0.755 326 L CB -0.792 41.234 42.059 -0.054 0.000 0.904 326 L HN 0.345 nan 8.230 nan 0.000 0.435 327 A N -0.759 122.074 122.820 0.020 0.000 1.930 327 A HA -0.021 4.298 4.320 -0.000 0.000 0.217 327 A C 2.331 179.951 177.584 0.059 0.000 1.175 327 A CA 1.389 53.439 52.037 0.022 0.000 0.627 327 A CB -1.443 17.562 19.000 0.008 0.000 0.815 327 A HN 0.496 nan 8.150 nan 0.000 0.443 328 G N -1.449 107.397 108.800 0.076 0.000 2.421 328 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.216 328 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.216 328 G C 1.560 176.527 174.900 0.112 0.000 1.171 328 G CA 1.280 46.428 45.100 0.081 0.000 0.775 328 G HN 0.611 nan 8.290 nan 0.000 0.543 329 Y N 2.558 122.873 120.300 0.026 0.000 2.181 329 Y HA -0.180 4.369 4.550 -0.001 0.000 0.288 329 Y C 2.931 178.858 175.900 0.046 0.000 1.146 329 Y CA 2.344 60.464 58.100 0.035 0.000 1.164 329 Y CB -0.540 37.943 38.460 0.037 0.000 0.982 329 Y HN 0.251 nan 8.280 nan 0.000 0.515 330 T N -2.902 111.579 114.554 -0.122 0.000 3.100 330 T HA 0.236 4.586 4.350 -0.000 0.000 0.253 330 T C 1.548 176.198 174.700 -0.083 0.000 1.118 330 T CA 0.448 62.431 62.100 -0.195 0.000 1.058 330 T CB -0.750 68.137 68.868 0.031 0.000 0.953 330 T HN 0.783 nan 8.240 nan 0.000 0.515 331 G N 1.619 110.398 108.800 -0.035 0.000 2.273 331 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.280 331 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.280 331 G C 0.853 175.767 174.900 0.024 0.000 1.047 331 G CA 0.752 45.848 45.100 -0.006 0.000 0.869 331 G HN 1.017 nan 8.290 nan 0.000 0.502 332 S N -0.660 115.068 115.700 0.046 0.000 2.562 332 S HA 0.413 4.883 4.470 -0.000 0.000 0.221 332 S C 2.173 176.812 174.600 0.065 0.000 0.975 332 S CA 1.351 59.597 58.200 0.078 0.000 0.918 332 S CB -0.055 63.211 63.200 0.109 0.000 0.772 332 S HN 2.521 nan 8.310 nan 0.000 0.531 333 G N 1.478 110.305 108.800 0.045 0.000 2.523 333 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.271 333 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.271 333 G C -2.577 172.344 174.900 0.035 0.000 1.146 333 G CA -0.318 44.804 45.100 0.037 0.000 0.961 333 G HN 0.577 nan 8.290 nan 0.000 0.549 334 P HA 0.443 nan 4.420 nan 0.000 0.270 334 P C 0.402 177.733 177.300 0.051 0.000 1.223 334 P CA -0.312 62.806 63.100 0.029 0.000 0.785 334 P CB 0.293 32.004 31.700 0.018 0.000 0.923 335 I N 2.193 122.799 120.570 0.058 0.000 2.618 335 I HA -0.014 4.156 4.170 -0.000 0.000 0.284 335 I C 0.926 177.157 176.117 0.190 0.000 1.146 335 I CA 0.091 61.444 61.300 0.089 0.000 1.425 335 I CB 0.196 38.276 38.000 0.133 0.000 1.383 335 I HN 0.210 nan 8.210 nan 0.000 0.562 336 Q N 4.916 124.757 119.800 0.068 0.000 2.214 336 Q HA 0.187 4.527 4.340 -0.000 0.000 0.251 336 Q C 0.716 176.691 176.000 -0.042 0.000 0.936 336 Q CA -0.789 55.091 55.803 0.129 0.000 0.894 336 Q CB 1.714 30.516 28.738 0.106 0.000 1.252 336 Q HN 0.539 nan 8.270 nan 0.000 0.448 337 L N 2.800 123.991 121.223 -0.052 0.000 2.013 337 L HA -0.182 4.157 4.340 -0.000 0.000 0.212 337 L C 2.029 178.796 176.870 -0.173 0.000 1.073 337 L CA 2.113 56.611 54.840 -0.570 0.000 0.753 337 L CB -0.743 41.113 42.059 -0.338 0.000 0.890 337 L HN 0.858 nan 8.230 nan 0.000 0.432 338 W N -0.393 120.907 121.300 0.000 0.000 2.350 338 W HA -0.219 4.441 4.660 -0.000 0.000 0.289 338 W C 1.806 178.320 176.519 -0.009 0.000 1.215 338 W CA 1.084 58.371 57.345 -0.097 0.000 1.236 338 W CB -1.223 27.993 29.460 -0.407 0.000 1.130 338 W HN 0.378 nan 8.180 nan 0.000 0.541 339 Q N -0.097 119.191 119.800 -0.853 0.000 2.123 339 Q HA -0.138 4.202 4.340 -0.000 0.000 0.199 339 Q C 2.202 178.038 176.000 -0.274 0.000 0.966 339 Q CA 1.669 56.986 55.803 -0.809 0.000 0.845 339 Q CB -0.655 27.560 28.738 -0.872 0.000 0.907 339 Q HN 0.236 nan 8.270 nan 0.000 0.439 340 F N 1.299 121.051 119.950 -0.330 0.000 2.186 340 F HA -0.135 4.391 4.527 -0.000 0.000 0.299 340 F C 1.647 177.344 175.800 -0.171 0.000 1.090 340 F CA 1.116 58.999 58.000 -0.195 0.000 1.307 340 F CB -0.049 38.789 39.000 -0.269 0.000 1.019 340 F HN -0.041 nan 8.300 nan 0.000 0.489 341 L N -0.757 120.345 121.223 -0.202 0.000 2.093 341 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 341 L C 2.379 179.078 176.870 -0.286 0.000 1.085 341 L CA 0.598 55.268 54.840 -0.284 0.000 0.755 341 L CB -0.818 41.120 42.059 -0.201 0.000 0.904 341 L HN 0.201 nan 8.230 nan 0.000 0.435 342 L N 0.273 121.400 121.223 -0.160 0.000 2.083 342 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 342 L C 2.497 179.267 176.870 -0.167 0.000 1.083 342 L CA 1.705 56.447 54.840 -0.163 0.000 0.752 342 L CB -0.652 41.297 42.059 -0.182 0.000 0.899 342 L HN 0.306 nan 8.230 nan 0.000 0.433 343 E N -0.702 119.365 120.200 -0.221 0.000 2.031 343 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 343 E C 2.276 178.730 176.600 -0.244 0.000 0.994 343 E CA 1.300 57.580 56.400 -0.200 0.000 0.800 343 E CB -0.190 29.399 29.700 -0.185 0.000 0.752 343 E HN 0.508 nan 8.360 nan 0.000 0.447 344 L N 0.673 121.659 121.223 -0.394 0.000 2.079 344 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 344 L C 2.619 179.315 176.870 -0.290 0.000 1.081 344 L CA 0.841 55.478 54.840 -0.339 0.000 0.752 344 L CB -0.354 41.479 42.059 -0.377 0.000 0.896 344 L HN 0.285 nan 8.230 nan 0.000 0.433 345 L N -0.390 120.633 121.223 -0.334 0.000 2.362 345 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 345 L C 1.909 178.765 176.870 -0.023 0.000 1.134 345 L CA 1.322 55.921 54.840 -0.402 0.000 0.807 345 L CB -0.414 41.155 42.059 -0.817 0.000 0.927 345 L HN 0.437 nan 8.230 nan 0.000 0.447 346 T N -5.792 108.767 114.554 0.008 0.000 3.182 346 T HA 0.108 4.458 4.350 -0.000 0.000 0.277 346 T C 0.149 174.840 174.700 -0.015 0.000 1.013 346 T CA -0.504 61.639 62.100 0.072 0.000 0.900 346 T CB 0.023 68.913 68.868 0.038 0.000 1.098 346 T HN -0.072 nan 8.240 nan 0.000 0.543 347 D N 1.498 121.860 120.400 -0.063 0.000 2.441 347 D HA 0.308 4.948 4.640 -0.000 0.000 0.231 347 D C 1.032 177.281 176.300 -0.084 0.000 1.073 347 D CA -0.490 53.468 54.000 -0.071 0.000 0.850 347 D CB 1.890 42.638 40.800 -0.088 0.000 1.062 347 D HN 0.051 nan 8.370 nan 0.000 0.524 348 K N 1.763 122.131 120.400 -0.054 0.000 2.127 348 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 348 K C 1.621 178.167 176.600 -0.089 0.000 1.047 348 K CA 1.969 58.222 56.287 -0.057 0.000 0.927 348 K CB -0.057 32.423 32.500 -0.034 0.000 0.716 348 K HN 0.324 nan 8.250 nan 0.000 0.450 349 S N -1.364 114.288 115.700 -0.080 0.000 2.603 349 S HA -0.082 4.388 4.470 -0.000 0.000 0.229 349 S C 1.467 175.979 174.600 -0.146 0.000 0.972 349 S CA 0.790 58.945 58.200 -0.075 0.000 0.935 349 S CB -0.517 62.668 63.200 -0.026 0.000 0.769 349 S HN 0.400 nan 8.310 nan 0.000 0.536 350 C N 1.080 120.205 119.300 -0.293 0.000 3.104 350 C HA 0.360 4.820 4.460 -0.000 0.000 0.284 350 C C 2.177 176.593 174.990 -0.957 0.000 1.326 350 C CA -0.640 57.915 59.018 -0.772 0.000 1.725 350 C CB -1.081 26.316 27.740 -0.571 0.000 2.156 350 C HN 0.627 nan 8.230 nan 0.000 0.638 351 Q N 1.654 121.170 119.800 -0.473 0.000 2.364 351 Q HA -0.147 4.193 4.340 -0.000 0.000 0.209 351 Q C 2.184 178.006 176.000 -0.296 0.000 0.977 351 Q CA 1.775 57.380 55.803 -0.331 0.000 0.885 351 Q CB -0.114 28.526 28.738 -0.163 0.000 0.941 351 Q HN 0.840 nan 8.270 nan 0.000 0.464 352 S N 0.025 115.531 115.700 -0.323 0.000 2.489 352 S HA -0.080 4.390 4.470 -0.000 0.000 0.228 352 S C 1.336 175.924 174.600 -0.019 0.000 0.995 352 S CA 0.518 58.648 58.200 -0.116 0.000 0.934 352 S CB -0.220 62.981 63.200 0.002 0.000 0.771 352 S HN 0.555 nan 8.310 nan 0.000 0.522 353 F N -0.491 119.452 119.950 -0.012 0.000 2.767 353 F HA 0.635 5.162 4.527 -0.000 0.000 0.323 353 F C -0.024 175.768 175.800 -0.013 0.000 1.091 353 F CA -1.302 56.691 58.000 -0.012 0.000 1.192 353 F CB 0.433 39.428 39.000 -0.008 0.000 1.056 353 F HN 0.160 nan 8.300 nan 0.000 0.571 354 I N 1.563 122.052 120.570 -0.136 0.000 2.710 354 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 354 I C -1.440 174.566 176.117 -0.186 0.000 1.318 354 I CA -0.403 60.861 61.300 -0.059 0.000 1.045 354 I CB 1.919 39.915 38.000 -0.006 0.000 1.307 354 I HN 0.195 nan 8.210 nan 0.000 0.424 355 S N 3.776 119.412 115.700 -0.105 0.000 2.588 355 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 355 S C -1.615 172.947 174.600 -0.063 0.000 1.157 355 S CA -0.914 57.198 58.200 -0.147 0.000 0.824 355 S CB 0.774 63.941 63.200 -0.055 0.000 1.126 355 S HN 0.603 nan 8.310 nan 0.000 0.464 356 W N 1.397 122.746 121.300 0.081 0.000 2.190 356 W HA 0.378 5.038 4.660 0.001 0.000 0.330 356 W C 1.964 178.473 176.519 -0.018 0.000 1.299 356 W CA 0.333 57.726 57.345 0.081 0.000 1.215 356 W CB 0.783 30.203 29.460 -0.066 0.000 1.147 356 W HN 0.969 nan 8.180 nan 0.000 0.563 357 T N -1.331 113.380 114.554 0.262 0.000 3.067 357 T HA 0.220 4.570 4.350 -0.000 0.000 0.261 357 T C 1.518 176.229 174.700 0.019 0.000 1.110 357 T CA 0.675 62.844 62.100 0.116 0.000 1.113 357 T CB -0.123 68.814 68.868 0.115 0.000 0.917 357 T HN 1.106 nan 8.240 nan 0.000 0.499 358 G N 1.153 109.902 108.800 -0.085 0.000 2.195 358 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.224 358 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.224 358 G C -0.176 174.716 174.900 -0.013 0.000 0.990 358 G CA 0.017 44.980 45.100 -0.227 0.000 0.639 358 G HN 0.708 nan 8.290 nan 0.000 0.514 359 D N 0.965 121.412 120.400 0.079 0.000 2.485 359 D HA 0.545 5.185 4.640 -0.000 0.000 0.221 359 D C 1.397 177.786 176.300 0.148 0.000 1.112 359 D CA 1.206 55.267 54.000 0.102 0.000 0.911 359 D CB 0.025 40.876 40.800 0.085 0.000 1.019 359 D HN 1.293 nan 8.370 nan 0.000 0.516 360 G N 3.393 112.242 108.800 0.080 0.000 2.634 360 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.309 360 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.309 360 G C 0.495 175.338 174.900 -0.094 0.000 1.265 360 G CA 0.467 45.510 45.100 -0.096 0.000 0.998 360 G HN 0.557 nan 8.290 nan 0.000 0.551 361 W N 2.238 123.711 121.300 0.289 0.000 3.364 361 W HA 0.554 5.214 4.660 -0.001 0.000 0.397 361 W C 1.023 178.017 176.519 0.792 0.000 1.107 361 W CA 0.056 57.739 57.345 0.563 0.000 1.892 361 W CB 0.243 30.014 29.460 0.518 0.000 1.027 361 W HN 0.586 nan 8.180 nan 0.000 0.761 362 E N 1.634 122.259 120.200 0.708 0.000 2.283 362 E HA 0.368 4.718 4.350 -0.000 0.000 0.278 362 E C -0.545 176.416 176.600 0.602 0.000 1.027 362 E CA -0.627 56.065 56.400 0.487 0.000 0.843 362 E CB 0.736 30.585 29.700 0.248 0.000 1.062 362 E HN 0.064 nan 8.360 nan 0.000 0.401 363 F N 1.630 121.738 119.950 0.264 0.000 2.650 363 F HA 0.659 5.186 4.527 -0.001 0.000 0.320 363 F C -1.063 174.805 175.800 0.114 0.000 1.091 363 F CA -1.247 56.821 58.000 0.113 0.000 0.962 363 F CB 1.209 40.125 39.000 -0.141 0.000 1.363 363 F HN 0.071 nan 8.300 nan 0.000 0.482 364 K N 1.870 122.419 120.400 0.248 0.000 2.378 364 K HA 0.513 4.833 4.320 -0.000 0.000 0.252 364 K C -1.637 175.117 176.600 0.256 0.000 0.931 364 K CA -0.609 55.794 56.287 0.193 0.000 0.794 364 K CB 2.216 34.799 32.500 0.139 0.000 1.181 364 K HN 0.859 nan 8.250 nan 0.000 0.425 365 L N 3.462 124.851 121.223 0.277 0.000 2.352 365 L HA 0.186 4.526 4.340 -0.000 0.000 0.272 365 L C 1.184 178.107 176.870 0.089 0.000 1.109 365 L CA -0.215 54.746 54.840 0.201 0.000 0.952 365 L CB 0.896 43.074 42.059 0.198 0.000 1.314 365 L HN 0.591 nan 8.230 nan 0.000 0.427 366 S N 0.350 116.112 115.700 0.102 0.000 2.423 366 S HA -0.109 4.360 4.470 -0.000 0.000 0.231 366 S C 0.741 175.356 174.600 0.024 0.000 1.014 366 S CA 1.041 59.287 58.200 0.076 0.000 0.965 366 S CB -0.060 63.189 63.200 0.082 0.000 0.785 366 S HN 0.620 nan 8.310 nan 0.000 0.495 367 D N 0.159 120.591 120.400 0.053 0.000 2.552 367 D HA 0.212 4.852 4.640 -0.000 0.000 0.285 367 D C -2.043 174.249 176.300 -0.014 0.000 1.206 367 D CA -1.945 52.063 54.000 0.014 0.000 0.826 367 D CB 1.097 41.965 40.800 0.114 0.000 1.179 367 D HN 0.025 nan 8.370 nan 0.000 0.508 368 P HA -0.137 nan 4.420 nan 0.000 0.216 368 P C 0.866 178.212 177.300 0.077 0.000 1.150 368 P CA 0.907 64.005 63.100 -0.002 0.000 0.837 368 P CB 0.711 32.370 31.700 -0.068 0.000 0.786 369 D N 0.087 120.489 120.400 0.003 0.000 2.117 369 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 369 D C 2.021 178.315 176.300 -0.010 0.000 0.987 369 D CA 1.206 55.224 54.000 0.031 0.000 0.829 369 D CB -0.353 40.437 40.800 -0.017 0.000 0.961 369 D HN 0.240 nan 8.370 nan 0.000 0.460 370 E N 1.028 121.175 120.200 -0.087 0.000 2.106 370 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 370 E C 2.077 178.537 176.600 -0.232 0.000 0.984 370 E CA 0.550 56.816 56.400 -0.224 0.000 0.806 370 E CB -0.219 29.233 29.700 -0.413 0.000 0.750 370 E HN -0.008 nan 8.360 nan 0.000 0.458 371 V N 0.913 120.762 119.914 -0.108 0.000 2.332 371 V HA -0.283 3.836 4.120 -0.000 0.000 0.248 371 V C 2.400 178.604 176.094 0.182 0.000 1.055 371 V CA 1.911 64.248 62.300 0.061 0.000 1.038 371 V CB -1.023 30.887 31.823 0.146 0.000 0.651 371 V HN 0.471 nan 8.190 nan 0.000 0.450 372 A N -0.180 122.727 122.820 0.145 0.000 1.902 372 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 372 A C 2.423 180.098 177.584 0.151 0.000 1.181 372 A CA 2.032 54.182 52.037 0.188 0.000 0.623 372 A CB -0.588 18.502 19.000 0.150 0.000 0.818 372 A HN 0.479 nan 8.150 nan 0.000 0.443 373 R N -0.375 120.165 120.500 0.067 0.000 2.083 373 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 373 R C 2.376 178.697 176.300 0.034 0.000 1.137 373 R CA 1.658 57.770 56.100 0.020 0.000 0.951 373 R CB -0.258 30.026 30.300 -0.026 0.000 0.851 373 R HN 0.530 nan 8.270 nan 0.000 0.434 374 R N -0.570 119.982 120.500 0.086 0.000 2.092 374 R HA -0.181 4.159 4.340 -0.000 0.000 0.231 374 R C 2.130 178.536 176.300 0.176 0.000 1.119 374 R CA 1.601 57.813 56.100 0.186 0.000 0.970 374 R CB -0.456 30.023 30.300 0.298 0.000 0.864 374 R HN 0.523 nan 8.270 nan 0.000 0.440 375 W N 1.143 122.374 121.300 -0.115 0.000 2.379 375 W HA -0.123 4.537 4.660 -0.000 0.000 0.307 375 W C 1.765 178.058 176.519 -0.376 0.000 1.200 375 W CA 1.220 58.216 57.345 -0.582 0.000 1.297 375 W CB -0.247 29.043 29.460 -0.283 0.000 1.140 375 W HN 0.147 nan 8.180 nan 0.000 0.507 376 G N 0.897 109.550 108.800 -0.244 0.000 2.422 376 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 376 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 376 G C 1.508 176.224 174.900 -0.307 0.000 1.146 376 G CA 1.255 46.146 45.100 -0.348 0.000 0.769 376 G HN 0.282 nan 8.290 nan 0.000 0.547 377 K N 0.070 120.358 120.400 -0.186 0.000 2.097 377 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 377 K C 2.542 179.039 176.600 -0.171 0.000 1.050 377 K CA 1.095 57.303 56.287 -0.132 0.000 0.938 377 K CB -0.067 32.406 32.500 -0.045 0.000 0.718 377 K HN 0.164 nan 8.250 nan 0.000 0.442 378 R N 0.883 121.242 120.500 -0.236 0.000 2.148 378 R HA -0.007 4.333 4.340 -0.000 0.000 0.227 378 R C 0.993 177.083 176.300 -0.351 0.000 1.103 378 R CA 1.436 57.394 56.100 -0.238 0.000 0.983 378 R CB 0.225 30.361 30.300 -0.273 0.000 0.874 378 R HN -0.006 nan 8.270 nan 0.000 0.451 379 K N -0.076 119.991 120.400 -0.555 0.000 2.373 379 K HA 0.111 4.431 4.320 -0.000 0.000 0.202 379 K C -0.111 176.267 176.600 -0.370 0.000 1.025 379 K CA 0.166 56.119 56.287 -0.557 0.000 1.115 379 K CB 0.229 32.155 32.500 -0.958 0.000 0.858 379 K HN 0.179 nan 8.250 nan 0.000 0.525 380 N N 2.053 120.581 118.700 -0.287 0.000 2.738 380 N HA -0.150 4.589 4.740 -0.000 0.000 0.249 380 N C -1.268 174.117 175.510 -0.208 0.000 1.047 380 N CA 0.526 53.456 53.050 -0.199 0.000 0.707 380 N CB -0.594 37.803 38.487 -0.150 0.000 0.937 380 N HN -0.070 nan 8.380 nan 0.000 0.545 381 K N 0.601 120.847 120.400 -0.257 0.000 2.540 381 K HA 0.306 4.626 4.320 -0.000 0.000 0.218 381 K C -1.752 174.744 176.600 -0.172 0.000 1.017 381 K CA -1.679 54.472 56.287 -0.226 0.000 1.029 381 K CB 1.453 33.768 32.500 -0.308 0.000 1.348 381 K HN 0.182 nan 8.250 nan 0.000 0.508 382 P HA -0.147 nan 4.420 nan 0.000 0.219 382 P C 0.436 177.696 177.300 -0.066 0.000 1.146 382 P CA 1.048 64.098 63.100 -0.084 0.000 0.808 382 P CB 0.481 32.140 31.700 -0.067 0.000 0.779 383 K N -1.392 118.967 120.400 -0.069 0.000 2.459 383 K HA 0.064 4.384 4.320 -0.000 0.000 0.193 383 K C 1.110 177.687 176.600 -0.038 0.000 1.030 383 K CA -0.208 56.051 56.287 -0.047 0.000 1.026 383 K CB -0.375 32.097 32.500 -0.045 0.000 0.809 383 K HN 0.109 nan 8.250 nan 0.000 0.504 384 M N 2.751 122.316 119.600 -0.058 0.000 2.251 384 M HA -0.050 4.430 4.480 -0.000 0.000 0.343 384 M C -0.336 175.976 176.300 0.020 0.000 1.245 384 M CA 0.221 55.506 55.300 -0.025 0.000 1.061 384 M CB -0.009 32.551 32.600 -0.068 0.000 1.723 384 M HN 0.204 nan 8.290 nan 0.000 0.449 385 N N 3.142 121.873 118.700 0.051 0.000 3.344 385 N HA 0.165 4.905 4.740 -0.000 0.000 0.296 385 N C -0.184 175.390 175.510 0.108 0.000 1.571 385 N CA -0.661 52.437 53.050 0.081 0.000 0.844 385 N CB -0.144 38.387 38.487 0.074 0.000 1.718 385 N HN 0.532 nan 8.380 nan 0.000 0.589 386 Y N -0.095 120.228 120.300 0.038 0.000 2.165 386 Y HA -0.120 4.430 4.550 -0.000 0.000 0.286 386 Y C 2.199 178.134 175.900 0.058 0.000 1.155 386 Y CA 2.524 60.651 58.100 0.046 0.000 1.164 386 Y CB -0.087 38.398 38.460 0.042 0.000 0.978 386 Y HN 0.803 nan 8.280 nan 0.000 0.513 387 E N 0.258 120.450 120.200 -0.013 0.000 2.038 387 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 387 E C 2.040 178.559 176.600 -0.135 0.000 1.000 387 E CA 1.940 58.291 56.400 -0.081 0.000 0.803 387 E CB -0.145 29.576 29.700 0.035 0.000 0.750 387 E HN 0.528 nan 8.360 nan 0.000 0.448 388 K N 0.452 120.810 120.400 -0.069 0.000 2.097 388 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 388 K C 2.225 178.783 176.600 -0.069 0.000 1.050 388 K CA 0.706 56.962 56.287 -0.051 0.000 0.938 388 K CB -0.165 32.333 32.500 -0.005 0.000 0.718 388 K HN 0.223 nan 8.250 nan 0.000 0.442 389 L N 1.666 122.838 121.223 -0.085 0.000 2.056 389 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 389 L C 2.221 178.971 176.870 -0.201 0.000 1.078 389 L CA 2.237 57.020 54.840 -0.095 0.000 0.749 389 L CB -1.050 40.975 42.059 -0.056 0.000 0.901 389 L HN 0.193 nan 8.230 nan 0.000 0.433 390 S N -0.492 114.997 115.700 -0.350 0.000 2.402 390 S HA -0.233 4.237 4.470 -0.000 0.000 0.229 390 S C 2.133 176.623 174.600 -0.183 0.000 1.021 390 S CA 0.956 58.973 58.200 -0.305 0.000 0.974 390 S CB -0.585 62.325 63.200 -0.483 0.000 0.800 390 S HN 0.512 nan 8.310 nan 0.000 0.484 391 R N 1.392 121.793 120.500 -0.166 0.000 2.092 391 R HA -0.016 4.324 4.340 -0.000 0.000 0.231 391 R C 2.476 178.688 176.300 -0.147 0.000 1.119 391 R CA 1.427 57.452 56.100 -0.125 0.000 0.970 391 R CB -1.047 29.197 30.300 -0.093 0.000 0.864 391 R HN 0.541 nan 8.270 nan 0.000 0.440 392 G N 0.964 109.669 108.800 -0.159 0.000 2.418 392 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.217 392 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.217 392 G C 1.454 176.204 174.900 -0.249 0.000 1.158 392 G CA 0.525 45.495 45.100 -0.217 0.000 0.771 392 G HN 0.224 nan 8.290 nan 0.000 0.545 393 L N -0.281 120.844 121.223 -0.163 0.000 2.017 393 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 393 L C 3.164 179.840 176.870 -0.323 0.000 1.073 393 L CA 0.997 55.782 54.840 -0.091 0.000 0.745 393 L CB -0.317 41.624 42.059 -0.196 0.000 0.894 393 L HN 0.126 nan 8.230 nan 0.000 0.432 394 R N -0.986 119.196 120.500 -0.531 0.000 2.127 394 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 394 R C 2.280 178.162 176.300 -0.697 0.000 1.134 394 R CA 1.710 57.147 56.100 -1.105 0.000 0.975 394 R CB -0.535 29.471 30.300 -0.489 0.000 0.865 394 R HN 0.358 nan 8.270 nan 0.000 0.447 395 Y N -0.003 120.030 120.300 -0.445 0.000 2.333 395 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 395 Y C 1.227 177.025 175.900 -0.170 0.000 1.144 395 Y CA 1.265 59.187 58.100 -0.297 0.000 1.228 395 Y CB -0.114 38.140 38.460 -0.344 0.000 0.985 395 Y HN -0.015 nan 8.280 nan 0.000 0.542 396 Y N -0.915 119.352 120.300 -0.055 0.000 2.578 396 Y HA -0.108 4.442 4.550 0.000 0.000 0.297 396 Y C 1.520 177.515 175.900 0.158 0.000 1.176 396 Y CA -0.128 57.981 58.100 0.015 0.000 1.315 396 Y CB -0.789 37.759 38.460 0.147 0.000 1.031 396 Y HN 0.223 nan 8.280 nan 0.000 0.524 397 Y N 0.069 120.455 120.300 0.143 0.000 2.109 397 Y HA -0.189 4.361 4.550 -0.000 0.000 0.285 397 Y C 2.073 178.028 175.900 0.092 0.000 1.131 397 Y CA 0.785 58.959 58.100 0.124 0.000 1.121 397 Y CB -0.963 37.484 38.460 -0.021 0.000 0.987 397 Y HN 0.106 nan 8.280 nan 0.000 0.495 398 D N -0.040 120.447 120.400 0.145 0.000 2.348 398 D HA -0.089 4.551 4.640 -0.000 0.000 0.216 398 D C 1.550 177.855 176.300 0.008 0.000 0.970 398 D CA 0.677 54.706 54.000 0.049 0.000 0.889 398 D CB 0.067 40.854 40.800 -0.021 0.000 0.912 398 D HN 0.246 nan 8.370 nan 0.000 0.524 399 K N 0.633 121.017 120.400 -0.026 0.000 2.393 399 K HA 0.037 4.357 4.320 -0.000 0.000 0.193 399 K C 0.247 176.861 176.600 0.022 0.000 1.026 399 K CA -0.100 56.164 56.287 -0.038 0.000 1.064 399 K CB 0.085 32.535 32.500 -0.083 0.000 0.833 399 K HN 0.028 nan 8.250 nan 0.000 0.521 400 N N 1.044 119.813 118.700 0.114 0.000 2.727 400 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 400 N C 0.526 175.977 175.510 -0.099 0.000 1.048 400 N CA 0.634 53.705 53.050 0.034 0.000 0.714 400 N CB -1.385 37.091 38.487 -0.019 0.000 0.959 400 N HN 0.325 nan 8.380 nan 0.000 0.544 401 I N -0.663 119.881 120.570 -0.044 0.000 3.039 401 I HA 0.188 4.358 4.170 -0.000 0.000 0.270 401 I C 0.739 176.807 176.117 -0.081 0.000 1.150 401 I CA 0.747 61.921 61.300 -0.210 0.000 1.448 401 I CB 0.346 38.066 38.000 -0.466 0.000 1.197 401 I HN 0.035 nan 8.210 nan 0.000 0.450 402 I N -0.105 120.524 120.570 0.098 0.000 2.607 402 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 402 I C -1.190 175.238 176.117 0.519 0.000 1.129 402 I CA -0.636 60.779 61.300 0.192 0.000 1.042 402 I CB 2.121 40.212 38.000 0.152 0.000 1.242 402 I HN -0.018 nan 8.210 nan 0.000 0.421 403 H N 4.055 123.228 119.070 0.172 0.000 2.621 403 H HA 0.478 5.034 4.556 0.000 0.000 0.360 403 H C -0.746 174.574 175.328 -0.014 0.000 1.163 403 H CA -0.944 55.103 56.048 -0.000 0.000 1.194 403 H CB 2.004 31.713 29.762 -0.089 0.000 1.649 403 H HN 0.365 nan 8.280 nan 0.000 0.532 404 K N 0.727 121.015 120.400 -0.187 0.000 2.172 404 K HA 0.265 4.585 4.320 -0.000 0.000 0.276 404 K C -0.591 175.825 176.600 -0.307 0.000 1.013 404 K CA -0.475 55.601 56.287 -0.351 0.000 0.913 404 K CB 0.653 32.918 32.500 -0.391 0.000 1.055 404 K HN 0.536 nan 8.250 nan 0.000 0.461 405 T N 2.962 117.324 114.554 -0.320 0.000 2.738 405 T HA 0.181 4.531 4.350 -0.000 0.000 0.293 405 T C -0.080 174.503 174.700 -0.195 0.000 0.913 405 T CA -0.362 61.619 62.100 -0.198 0.000 1.103 405 T CB 0.686 69.459 68.868 -0.159 0.000 0.880 405 T HN 0.664 nan 8.240 nan 0.000 0.526 406 A N 2.876 125.603 122.820 -0.155 0.000 2.531 406 A HA 0.519 4.839 4.320 -0.000 0.000 0.236 406 A C 1.660 179.179 177.584 -0.108 0.000 1.062 406 A CA 0.238 52.194 52.037 -0.134 0.000 0.760 406 A CB -0.578 18.356 19.000 -0.110 0.000 0.995 406 A HN 1.504 nan 8.150 nan 0.000 0.501 407 G N 1.041 109.780 108.800 -0.102 0.000 2.205 407 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.261 407 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.261 407 G C 0.257 175.101 174.900 -0.093 0.000 0.980 407 G CA 1.004 46.053 45.100 -0.085 0.000 0.632 407 G HN 0.899 nan 8.290 nan 0.000 0.533 408 K N -0.733 119.595 120.400 -0.120 0.000 2.350 408 K HA 0.703 5.023 4.320 -0.000 0.000 0.241 408 K C -0.210 176.285 176.600 -0.175 0.000 0.994 408 K CA -1.110 55.102 56.287 -0.124 0.000 0.839 408 K CB 1.798 34.235 32.500 -0.105 0.000 1.244 408 K HN 0.117 nan 8.250 nan 0.000 0.443 409 R N 0.851 121.239 120.500 -0.187 0.000 2.338 409 R HA 0.194 4.534 4.340 -0.000 0.000 0.317 409 R C -0.854 175.319 176.300 -0.211 0.000 0.968 409 R CA 0.016 55.913 56.100 -0.337 0.000 0.849 409 R CB 0.091 30.115 30.300 -0.459 0.000 1.128 409 R HN 0.770 nan 8.270 nan 0.000 0.448 410 Y N 0.788 121.089 120.300 0.001 0.000 4.490 410 Y HA -0.256 4.293 4.550 -0.000 0.000 0.233 410 Y C -0.615 175.311 175.900 0.043 0.000 1.101 410 Y CA 0.049 58.224 58.100 0.124 0.000 2.010 410 Y CB -1.555 36.997 38.460 0.154 0.000 1.622 410 Y HN 0.237 nan 8.280 nan 0.000 0.675 411 V N 0.693 120.537 119.914 -0.117 0.000 2.417 411 V HA 0.524 4.644 4.120 -0.000 0.000 0.291 411 V C -0.169 175.602 176.094 -0.538 0.000 1.024 411 V CA -0.740 61.439 62.300 -0.201 0.000 0.861 411 V CB 1.147 32.887 31.823 -0.139 0.000 0.985 411 V HN 0.134 nan 8.190 nan 0.000 0.436 412 Y N 2.859 122.815 120.300 -0.575 0.000 2.662 412 Y HA 0.790 5.340 4.550 -0.001 0.000 0.335 412 Y C 0.167 175.661 175.900 -0.675 0.000 1.066 412 Y CA -1.207 56.503 58.100 -0.649 0.000 1.116 412 Y CB 1.819 39.786 38.460 -0.821 0.000 1.308 412 Y HN 0.494 nan 8.280 nan 0.000 0.502 413 R N 0.771 121.192 120.500 -0.132 0.000 2.535 413 R HA 0.434 4.774 4.340 -0.000 0.000 0.274 413 R C -2.147 174.267 176.300 0.189 0.000 1.090 413 R CA -0.641 55.535 56.100 0.126 0.000 0.930 413 R CB 0.971 31.370 30.300 0.165 0.000 1.223 413 R HN 0.561 nan 8.270 nan 0.000 0.441 414 F N 3.713 123.949 119.950 0.477 0.000 2.504 414 F HA 0.064 4.591 4.527 -0.000 0.000 0.369 414 F C 1.547 177.376 175.800 0.047 0.000 1.082 414 F CA 0.094 58.227 58.000 0.223 0.000 1.216 414 F CB 1.463 40.559 39.000 0.161 0.000 1.108 414 F HN 0.393 nan 8.300 nan 0.000 0.554 415 V N 0.012 119.948 119.914 0.037 0.000 3.528 415 V HA 0.154 4.274 4.120 -0.000 0.000 0.294 415 V C 0.521 176.525 176.094 -0.149 0.000 1.404 415 V CA -0.609 61.629 62.300 -0.103 0.000 1.065 415 V CB -1.221 30.384 31.823 -0.362 0.000 0.904 415 V HN 0.779 nan 8.190 nan 0.000 0.435 416 C N -0.414 118.783 119.300 -0.173 0.000 2.500 416 C HA 0.600 5.060 4.460 -0.000 0.000 0.367 416 C C 0.697 175.541 174.990 -0.244 0.000 1.283 416 C CA -0.351 58.533 59.018 -0.223 0.000 2.456 416 C CB 0.685 28.232 27.740 -0.321 0.000 2.457 416 C HN 0.485 nan 8.230 nan 0.000 0.632 417 D N 0.810 121.089 120.400 -0.202 0.000 2.545 417 D HA 0.136 4.776 4.640 -0.000 0.000 0.227 417 D C 1.019 177.168 176.300 -0.252 0.000 1.150 417 D CA 0.064 53.956 54.000 -0.180 0.000 1.046 417 D CB -0.323 40.422 40.800 -0.092 0.000 1.098 417 D HN 0.629 nan 8.370 nan 0.000 0.502 418 L N 1.661 122.588 121.223 -0.493 0.000 2.217 418 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 418 L C 2.399 179.075 176.870 -0.323 0.000 1.107 418 L CA 0.627 55.107 54.840 -0.601 0.000 0.783 418 L CB -0.126 41.146 42.059 -1.311 0.000 0.919 418 L HN 0.407 nan 8.230 nan 0.000 0.442 419 Q N -0.218 119.506 119.800 -0.127 0.000 2.050 419 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 419 Q C 2.266 178.307 176.000 0.069 0.000 0.980 419 Q CA 2.059 57.957 55.803 0.158 0.000 0.840 419 Q CB 0.118 29.009 28.738 0.254 0.000 0.898 419 Q HN 0.394 nan 8.270 nan 0.000 0.424 420 S N 0.631 116.344 115.700 0.021 0.000 2.383 420 S HA -0.120 4.349 4.470 -0.000 0.000 0.227 420 S C 1.726 176.351 174.600 0.042 0.000 1.026 420 S CA 0.912 59.126 58.200 0.024 0.000 0.981 420 S CB -0.229 62.977 63.200 0.011 0.000 0.818 420 S HN 0.359 nan 8.310 nan 0.000 0.472 421 L N 1.636 122.876 121.223 0.030 0.000 2.027 421 L HA 0.095 4.434 4.340 -0.000 0.000 0.206 421 L C 1.842 178.783 176.870 0.118 0.000 1.074 421 L CA 1.708 56.612 54.840 0.106 0.000 0.745 421 L CB -0.468 41.637 42.059 0.077 0.000 0.898 421 L HN 0.261 nan 8.230 nan 0.000 0.433 422 L N -1.094 120.172 121.223 0.070 0.000 2.209 422 L HA 0.242 4.582 4.340 -0.000 0.000 0.207 422 L C 1.728 178.665 176.870 0.112 0.000 1.094 422 L CA 0.695 55.601 54.840 0.110 0.000 0.790 422 L CB -0.680 41.490 42.059 0.185 0.000 0.932 422 L HN 0.514 nan 8.230 nan 0.000 0.447 423 G N -1.056 107.782 108.800 0.064 0.000 2.157 423 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.239 423 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.239 423 G C -0.209 174.591 174.900 -0.166 0.000 0.982 423 G CA -0.356 44.699 45.100 -0.075 0.000 0.650 423 G HN 0.263 nan 8.290 nan 0.000 0.527 424 Y N 0.891 121.220 120.300 0.049 0.000 2.446 424 Y HA 0.612 5.163 4.550 0.001 0.000 0.345 424 Y C 0.967 176.925 175.900 0.096 0.000 0.984 424 Y CA -0.128 57.999 58.100 0.044 0.000 1.058 424 Y CB 1.921 40.407 38.460 0.044 0.000 1.220 424 Y HN 0.280 nan 8.280 nan 0.000 0.455 425 T N -0.526 114.094 114.554 0.110 0.000 2.899 425 T HA 0.259 4.609 4.350 -0.000 0.000 0.284 425 T C -2.226 172.183 174.700 -0.484 0.000 1.004 425 T CA -2.057 59.999 62.100 -0.073 0.000 1.043 425 T CB 1.660 70.457 68.868 -0.119 0.000 1.013 425 T HN 0.304 nan 8.240 nan 0.000 0.518 426 P HA -0.063 nan 4.420 nan 0.000 0.215 426 P C 1.235 177.637 177.300 -1.497 0.000 1.153 426 P CA 0.975 63.054 63.100 -1.702 0.000 0.853 426 P CB 0.062 30.737 31.700 -1.709 0.000 0.788 427 E N -0.312 119.371 120.200 -0.862 0.000 2.110 427 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 427 E C 2.012 178.400 176.600 -0.353 0.000 0.988 427 E CA 1.133 57.226 56.400 -0.512 0.000 0.804 427 E CB -0.770 28.778 29.700 -0.253 0.000 0.745 427 E HN 0.449 nan 8.360 nan 0.000 0.458 428 E N 0.086 120.108 120.200 -0.297 0.000 2.051 428 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 428 E C 1.718 178.231 176.600 -0.145 0.000 0.991 428 E CA 0.812 57.133 56.400 -0.131 0.000 0.799 428 E CB -0.022 29.674 29.700 -0.006 0.000 0.748 428 E HN 0.105 nan 8.360 nan 0.000 0.449 429 L N 1.063 122.108 121.223 -0.296 0.000 2.046 429 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 429 L C 2.110 178.850 176.870 -0.217 0.000 1.077 429 L CA 1.939 56.589 54.840 -0.316 0.000 0.747 429 L CB -1.172 40.580 42.059 -0.512 0.000 0.896 429 L HN 0.338 nan 8.230 nan 0.000 0.432 430 H N -1.540 117.297 119.070 -0.388 0.000 2.352 430 H HA -0.162 4.394 4.556 0.000 0.000 0.299 430 H C 2.089 177.341 175.328 -0.127 0.000 1.097 430 H CA 0.848 56.733 56.048 -0.271 0.000 1.311 430 H CB 0.117 29.715 29.762 -0.275 0.000 1.377 430 H HN 0.432 nan 8.280 nan 0.000 0.504 431 A N 1.058 123.882 122.820 0.007 0.000 1.898 431 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 431 A C 2.328 179.912 177.584 0.000 0.000 1.181 431 A CA 1.480 53.516 52.037 -0.001 0.000 0.620 431 A CB -0.558 18.431 19.000 -0.019 0.000 0.819 431 A HN 0.289 nan 8.150 nan 0.000 0.442 432 M N -0.676 118.919 119.600 -0.008 0.000 2.374 432 M HA 0.004 4.484 4.480 -0.000 0.000 0.264 432 M C 1.152 177.457 176.300 0.007 0.000 1.067 432 M CA 1.021 56.321 55.300 -0.001 0.000 1.103 432 M CB -0.227 32.368 32.600 -0.008 0.000 1.402 432 M HN 0.299 nan 8.290 nan 0.000 0.444 433 L N -0.807 120.429 121.223 0.023 0.000 2.640 433 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 433 L C -0.191 176.701 176.870 0.038 0.000 1.123 433 L CA -0.304 54.564 54.840 0.047 0.000 0.900 433 L CB -0.054 42.077 42.059 0.120 0.000 1.146 433 L HN 0.224 nan 8.230 nan 0.000 0.484 434 D N 0.496 120.911 120.400 0.024 0.000 2.723 434 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 434 D C 0.068 176.376 176.300 0.014 0.000 1.138 434 D CA 0.371 54.379 54.000 0.013 0.000 0.676 434 D CB -1.287 39.516 40.800 0.005 0.000 1.069 434 D HN 0.021 nan 8.370 nan 0.000 0.430 435 V N 0.110 120.036 119.914 0.021 0.000 2.540 435 V HA 0.191 4.311 4.120 -0.000 0.000 0.297 435 V C 1.899 177.980 176.094 -0.021 0.000 1.024 435 V CA 1.278 63.578 62.300 -0.000 0.000 1.105 435 V CB 0.978 32.764 31.823 -0.062 0.000 0.938 435 V HN 0.464 nan 8.190 nan 0.000 0.482 436 K N 5.378 125.769 120.400 -0.015 0.000 1.975 436 K HA 0.407 4.727 4.320 -0.000 0.000 0.217 436 K C 0.358 176.943 176.600 -0.024 0.000 1.037 436 K CA 1.844 58.123 56.287 -0.014 0.000 0.971 436 K CB -2.073 30.422 32.500 -0.007 0.000 0.749 436 K HN 1.638 nan 8.250 nan 0.000 0.444 437 P HA 0.000 nan 4.420 nan 0.000 0.216 437 P CA 0.000 63.084 63.100 -0.027 0.000 0.800 437 P CB 0.000 31.666 31.700 -0.057 0.000 0.726