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 1ybu_1_B DATA FIRST_RESID 291 DATA SEQUENCE AERMLATIMF TDIVGSTQHA AALGDDRWRD LLDNHDTIVC HEIQRFGGRE DATA SEQUENCE VNTAGDGFVA TFTSPSAAIA CADDIVDAVA ALGIEVRIGI HAGEVEVRDA DATA SEQUENCE XXXTDVAGVA VHIGARVCAL AGPSEVLVSS TVRDIVAGSR HRFAERGEQE DATA SEQUENCE LKGVPGRWRL CVLMRD 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 291 A HA 0.000 nan 4.320 nan 0.000 0.244 291 A C 0.000 177.588 177.584 0.007 0.000 1.274 291 A CA 0.000 52.040 52.037 0.005 0.000 0.836 291 A CB 0.000 19.003 19.000 0.005 0.000 0.831 292 E N -0.927 119.278 120.200 0.009 0.000 1.501 292 E HA 0.451 4.798 4.350 -0.004 0.000 0.143 292 E C -1.186 175.422 176.600 0.013 0.000 1.893 292 E CA -0.799 55.607 56.400 0.010 0.000 1.134 292 E CB 0.265 29.971 29.700 0.010 0.000 1.690 292 E HN 0.125 nan 8.360 nan 0.000 0.695 293 R N 1.377 121.886 120.500 0.015 0.000 2.316 293 R HA 0.342 4.679 4.340 -0.004 0.000 0.314 293 R C -0.743 175.569 176.300 0.021 0.000 1.069 293 R CA 0.730 56.842 56.100 0.019 0.000 0.959 293 R CB 0.131 30.443 30.300 0.019 0.000 0.987 293 R HN 0.329 nan 8.270 nan 0.000 0.446 294 M N 4.288 123.903 119.600 0.025 0.000 2.530 294 M HA 0.349 4.826 4.480 -0.004 0.000 0.307 294 M C -0.797 175.523 176.300 0.033 0.000 1.161 294 M CA -1.001 54.314 55.300 0.025 0.000 0.903 294 M CB 2.169 34.782 32.600 0.022 0.000 1.711 294 M HN 0.344 nan 8.290 nan 0.000 0.451 295 L N 2.210 123.452 121.223 0.032 0.000 2.349 295 L HA 0.743 5.080 4.340 -0.004 0.000 0.275 295 L C -0.472 176.423 176.870 0.041 0.000 1.115 295 L CA -0.002 54.859 54.840 0.035 0.000 0.820 295 L CB 0.862 42.938 42.059 0.028 0.000 1.135 295 L HN 0.956 nan 8.230 nan 0.000 0.445 296 A N 2.827 125.677 122.820 0.049 0.000 2.606 296 A HA 0.668 4.985 4.320 -0.004 0.000 0.293 296 A C -0.881 176.748 177.584 0.075 0.000 1.082 296 A CA -0.501 51.575 52.037 0.064 0.000 0.685 296 A CB 1.845 20.883 19.000 0.063 0.000 1.284 296 A HN 0.549 nan 8.150 nan 0.000 0.408 297 T N 2.500 117.120 114.554 0.110 0.000 2.758 297 T HA 0.586 4.933 4.350 -0.004 0.000 0.285 297 T C -0.184 174.631 174.700 0.192 0.000 0.981 297 T CA -0.104 62.068 62.100 0.120 0.000 0.965 297 T CB 0.249 69.183 68.868 0.109 0.000 0.927 297 T HN 0.453 nan 8.240 nan 0.000 0.448 298 I N 3.170 123.851 120.570 0.185 0.000 2.378 298 I HA 0.503 4.670 4.170 -0.004 0.000 0.291 298 I C -0.291 175.952 176.117 0.209 0.000 0.992 298 I CA -0.891 60.521 61.300 0.186 0.000 1.154 298 I CB 1.650 39.788 38.000 0.230 0.000 1.315 298 I HN 0.522 nan 8.210 nan 0.000 0.448 299 M N 6.270 125.951 119.600 0.135 0.000 2.227 299 M HA 0.528 5.005 4.480 -0.004 0.000 0.335 299 M C -1.962 174.323 176.300 -0.024 0.000 1.053 299 M CA -0.331 55.052 55.300 0.139 0.000 0.973 299 M CB 1.459 34.176 32.600 0.196 0.000 1.623 299 M HN 0.424 nan 8.290 nan 0.000 0.434 300 F N 2.620 122.635 119.950 0.109 0.000 2.467 300 F HA 0.535 5.059 4.527 -0.005 0.000 0.336 300 F C 0.366 176.230 175.800 0.107 0.000 1.123 300 F CA -0.403 57.660 58.000 0.105 0.000 0.964 300 F CB 2.169 41.209 39.000 0.066 0.000 1.136 300 F HN 0.546 nan 8.300 nan 0.000 0.447 301 T N -0.391 114.333 114.554 0.284 0.000 2.912 301 T HA 0.723 5.070 4.350 -0.004 0.000 0.288 301 T C -1.435 173.424 174.700 0.265 0.000 1.030 301 T CA -0.680 61.570 62.100 0.251 0.000 1.020 301 T CB 2.249 71.260 68.868 0.239 0.000 1.056 301 T HN 0.544 nan 8.240 nan 0.000 0.480 302 D N 0.787 121.321 120.400 0.223 0.000 2.886 302 D HA 0.366 5.004 4.640 -0.004 0.000 0.216 302 D C -0.800 175.601 176.300 0.168 0.000 1.256 302 D CA -0.622 53.489 54.000 0.184 0.000 0.844 302 D CB 1.482 42.366 40.800 0.139 0.000 1.669 302 D HN 0.727 nan 8.370 nan 0.000 0.513 303 I N 2.661 123.317 120.570 0.143 0.000 2.556 303 I HA 0.176 4.343 4.170 -0.004 0.000 0.284 303 I C 0.257 176.467 176.117 0.155 0.000 1.114 303 I CA -0.691 60.695 61.300 0.143 0.000 1.418 303 I CB 1.113 39.179 38.000 0.109 0.000 1.394 303 I HN 0.197 nan 8.210 nan 0.000 0.552 304 V N 5.632 125.641 119.914 0.158 0.000 2.614 304 V HA 0.189 4.306 4.120 -0.004 0.000 0.291 304 V C 1.192 177.395 176.094 0.182 0.000 1.049 304 V CA 0.052 62.436 62.300 0.141 0.000 1.038 304 V CB 0.747 32.644 31.823 0.123 0.000 0.980 304 V HN 1.125 nan 8.190 nan 0.000 0.481 305 G N 4.390 113.248 108.800 0.097 0.000 2.395 305 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.300 305 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.300 305 G C 0.868 175.811 174.900 0.072 0.000 0.998 305 G CA 0.584 45.702 45.100 0.030 0.000 1.046 305 G HN 1.283 nan 8.290 nan 0.000 0.513 306 S N -1.947 113.819 115.700 0.111 0.000 2.584 306 S HA 0.062 4.529 4.470 -0.004 0.000 0.240 306 S C 1.631 176.013 174.600 -0.364 0.000 0.975 306 S CA 1.582 59.820 58.200 0.064 0.000 0.949 306 S CB 0.228 63.581 63.200 0.255 0.000 0.761 306 S HN 0.446 nan 8.310 nan 0.000 0.536 307 T N 0.774 115.178 114.554 -0.251 0.000 2.969 307 T HA 0.211 4.559 4.350 -0.004 0.000 0.250 307 T C 1.608 176.127 174.700 -0.302 0.000 1.021 307 T CA 0.152 62.063 62.100 -0.315 0.000 1.003 307 T CB 0.012 68.770 68.868 -0.184 0.000 1.040 307 T HN 0.546 nan 8.240 nan 0.000 0.492 308 Q N -0.283 119.353 119.800 -0.273 0.000 2.269 308 Q HA -0.075 4.262 4.340 -0.004 0.000 0.201 308 Q C 1.721 177.526 176.000 -0.324 0.000 0.946 308 Q CA 0.986 56.622 55.803 -0.278 0.000 0.877 308 Q CB 0.106 28.668 28.738 -0.294 0.000 0.963 308 Q HN 0.543 nan 8.270 nan 0.000 0.472 309 H N -0.545 118.388 119.070 -0.227 0.000 2.403 309 H HA 0.051 4.605 4.556 -0.004 0.000 0.298 309 H C 1.895 177.063 175.328 -0.267 0.000 1.059 309 H CA 1.269 57.222 56.048 -0.159 0.000 1.363 309 H CB 0.095 29.868 29.762 0.019 0.000 1.410 309 H HN 0.390 nan 8.280 nan 0.000 0.528 310 A N 1.229 123.685 122.820 -0.606 0.000 1.898 310 A HA -0.030 4.288 4.320 -0.004 0.000 0.216 310 A C 2.675 180.110 177.584 -0.248 0.000 1.181 310 A CA 1.470 53.127 52.037 -0.633 0.000 0.620 310 A CB -0.719 17.561 19.000 -1.200 0.000 0.819 310 A HN 0.401 nan 8.150 nan 0.000 0.442 311 A N 0.142 122.819 122.820 -0.237 0.000 1.851 311 A HA 0.101 4.418 4.320 -0.004 0.000 0.216 311 A C 2.521 180.060 177.584 -0.076 0.000 1.195 311 A CA 2.359 54.314 52.037 -0.137 0.000 0.622 311 A CB -1.210 17.709 19.000 -0.136 0.000 0.831 311 A HN 1.153 nan 8.150 nan 0.000 0.444 312 A N -1.686 121.092 122.820 -0.071 0.000 2.019 312 A HA 0.065 4.382 4.320 -0.004 0.000 0.219 312 A C 1.939 179.539 177.584 0.028 0.000 1.164 312 A CA 1.708 53.732 52.037 -0.021 0.000 0.644 312 A CB -0.300 18.686 19.000 -0.023 0.000 0.805 312 A HN 0.403 nan 8.150 nan 0.000 0.449 313 L N -2.145 119.112 121.223 0.055 0.000 2.357 313 L HA 0.360 4.697 4.340 -0.004 0.000 0.211 313 L C 1.221 178.143 176.870 0.087 0.000 1.075 313 L CA 1.374 56.277 54.840 0.104 0.000 0.830 313 L CB -0.941 41.237 42.059 0.199 0.000 0.996 313 L HN 0.669 nan 8.230 nan 0.000 0.467 314 G N -0.377 108.461 108.800 0.063 0.000 2.719 314 G HA2 -0.192 3.765 3.960 -0.004 0.000 0.686 314 G HA3 -0.192 3.765 3.960 -0.004 0.000 0.686 314 G C 0.090 175.060 174.900 0.117 0.000 1.201 314 G CA -0.164 44.971 45.100 0.058 0.000 0.768 314 G HN 0.088 nan 8.290 nan 0.000 0.629 315 D N -0.113 120.350 120.400 0.104 0.000 2.172 315 D HA -0.121 4.517 4.640 -0.004 0.000 0.196 315 D C 1.944 178.351 176.300 0.177 0.000 0.999 315 D CA 1.466 55.566 54.000 0.167 0.000 0.856 315 D CB 0.006 40.873 40.800 0.111 0.000 0.934 315 D HN 0.581 nan 8.370 nan 0.000 0.453 316 D N 0.443 120.912 120.400 0.115 0.000 2.087 316 D HA -0.149 4.488 4.640 -0.004 0.000 0.192 316 D C 1.989 178.344 176.300 0.091 0.000 0.993 316 D CA 0.928 54.979 54.000 0.085 0.000 0.828 316 D CB 0.143 40.979 40.800 0.059 0.000 0.968 316 D HN 0.139 nan 8.370 nan 0.000 0.448 317 R N -0.266 120.301 120.500 0.112 0.000 2.092 317 R HA -0.094 4.244 4.340 -0.004 0.000 0.231 317 R C 2.428 178.818 176.300 0.150 0.000 1.119 317 R CA 0.964 57.129 56.100 0.109 0.000 0.970 317 R CB -0.523 29.843 30.300 0.110 0.000 0.864 317 R HN 0.485 nan 8.270 nan 0.000 0.440 318 W N 2.556 123.866 121.300 0.017 0.000 2.338 318 W HA -0.255 4.403 4.660 -0.004 0.000 0.304 318 W C 1.880 178.403 176.519 0.006 0.000 1.212 318 W CA 1.288 58.642 57.345 0.014 0.000 1.264 318 W CB -0.179 29.292 29.460 0.019 0.000 1.142 318 W HN 0.051 nan 8.180 nan 0.000 0.512 319 R N 0.895 121.365 120.500 -0.049 0.000 2.081 319 R HA -0.178 4.159 4.340 -0.004 0.000 0.235 319 R C 1.670 177.861 176.300 -0.182 0.000 1.131 319 R CA 2.113 58.111 56.100 -0.169 0.000 0.960 319 R CB -0.936 29.350 30.300 -0.023 0.000 0.856 319 R HN 0.117 nan 8.270 nan 0.000 0.436 320 D N 0.876 121.218 120.400 -0.097 0.000 2.117 320 D HA -0.159 4.478 4.640 -0.004 0.000 0.198 320 D C 1.967 178.204 176.300 -0.106 0.000 0.982 320 D CA 0.898 54.854 54.000 -0.075 0.000 0.828 320 D CB -0.138 40.646 40.800 -0.027 0.000 0.967 320 D HN 0.165 nan 8.370 nan 0.000 0.464 321 L N 1.121 122.262 121.223 -0.136 0.000 1.970 321 L HA -0.170 4.167 4.340 -0.004 0.000 0.212 321 L C 2.260 178.988 176.870 -0.236 0.000 1.071 321 L CA 1.441 56.189 54.840 -0.153 0.000 0.751 321 L CB -1.100 40.872 42.059 -0.145 0.000 0.889 321 L HN -0.034 nan 8.230 nan 0.000 0.432 322 L N 0.025 120.953 121.223 -0.491 0.000 2.064 322 L HA -0.306 4.031 4.340 -0.004 0.000 0.216 322 L C 2.086 178.845 176.870 -0.185 0.000 1.077 322 L CA 2.151 56.677 54.840 -0.523 0.000 0.766 322 L CB -1.045 40.556 42.059 -0.763 0.000 0.890 322 L HN 0.417 nan 8.230 nan 0.000 0.435 323 D N -1.539 118.776 120.400 -0.142 0.000 2.183 323 D HA -0.108 4.529 4.640 -0.004 0.000 0.203 323 D C 1.941 178.239 176.300 -0.002 0.000 0.969 323 D CA 1.039 55.011 54.000 -0.046 0.000 0.842 323 D CB -0.091 40.679 40.800 -0.050 0.000 0.957 323 D HN 0.493 nan 8.370 nan 0.000 0.484 324 N N -0.670 118.020 118.700 -0.017 0.000 2.109 324 N HA -0.167 4.570 4.740 -0.004 0.000 0.188 324 N C 1.848 177.379 175.510 0.034 0.000 1.034 324 N CA 0.725 53.774 53.050 -0.001 0.000 0.846 324 N CB -0.108 38.370 38.487 -0.015 0.000 1.010 324 N HN 0.209 nan 8.380 nan 0.000 0.425 325 H N 1.718 120.753 119.070 -0.058 0.000 2.289 325 H HA -0.167 4.387 4.556 -0.004 0.000 0.294 325 H C 0.785 176.126 175.328 0.022 0.000 1.095 325 H CA 2.043 58.075 56.048 -0.027 0.000 1.256 325 H CB -0.244 29.492 29.762 -0.044 0.000 1.359 325 H HN 0.184 nan 8.280 nan 0.000 0.487 326 D N -0.320 120.270 120.400 0.317 0.000 2.123 326 D HA -0.123 4.514 4.640 -0.004 0.000 0.196 326 D C 2.396 178.758 176.300 0.103 0.000 0.992 326 D CA 2.445 56.662 54.000 0.361 0.000 0.833 326 D CB -0.523 40.492 40.800 0.357 0.000 0.954 326 D HN 0.651 nan 8.370 nan 0.000 0.455 327 T N -0.729 113.854 114.554 0.049 0.000 2.777 327 T HA -0.066 4.281 4.350 -0.004 0.000 0.266 327 T C 2.269 176.947 174.700 -0.037 0.000 1.040 327 T CA 0.500 62.608 62.100 0.012 0.000 1.141 327 T CB -0.467 68.400 68.868 -0.002 0.000 0.868 327 T HN 0.120 nan 8.240 nan 0.000 0.444 328 I N 0.945 121.467 120.570 -0.080 0.000 2.058 328 I HA -0.191 3.976 4.170 -0.004 0.000 0.235 328 I C 2.734 178.760 176.117 -0.152 0.000 1.053 328 I CA 1.244 62.486 61.300 -0.096 0.000 1.313 328 I CB -0.564 37.367 38.000 -0.115 0.000 1.039 328 I HN 0.094 nan 8.210 nan 0.000 0.396 329 V N 0.494 120.191 119.914 -0.363 0.000 2.250 329 V HA -0.430 3.688 4.120 -0.004 0.000 0.250 329 V C 2.667 178.459 176.094 -0.504 0.000 1.060 329 V CA 2.341 64.334 62.300 -0.512 0.000 1.030 329 V CB -0.729 30.569 31.823 -0.874 0.000 0.643 329 V HN 0.744 nan 8.190 nan 0.000 0.445 330 C N -0.272 118.686 119.300 -0.569 0.000 2.403 330 C HA -0.256 4.201 4.460 -0.004 0.000 0.279 330 C C 2.764 177.670 174.990 -0.141 0.000 1.269 330 C CA 1.668 60.473 59.018 -0.354 0.000 1.774 330 C CB -1.491 26.177 27.740 -0.121 0.000 1.993 330 C HN 0.790 nan 8.230 nan 0.000 0.496 331 H N 0.026 119.010 119.070 -0.143 0.000 2.363 331 H HA -0.052 4.501 4.556 -0.004 0.000 0.301 331 H C 2.127 177.447 175.328 -0.014 0.000 1.074 331 H CA 1.723 57.732 56.048 -0.064 0.000 1.354 331 H CB -0.145 29.587 29.762 -0.050 0.000 1.397 331 H HN 0.530 nan 8.280 nan 0.000 0.516 332 E N 0.973 121.136 120.200 -0.062 0.000 2.031 332 E HA -0.139 4.209 4.350 -0.004 0.000 0.193 332 E C 2.638 179.289 176.600 0.086 0.000 0.994 332 E CA 0.801 57.218 56.400 0.028 0.000 0.800 332 E CB -0.289 29.428 29.700 0.028 0.000 0.752 332 E HN 0.534 nan 8.360 nan 0.000 0.447 333 I N 1.269 121.835 120.570 -0.006 0.000 2.113 333 I HA -0.377 3.791 4.170 -0.004 0.000 0.242 333 I C 2.939 179.071 176.117 0.024 0.000 1.064 333 I CA 1.732 63.066 61.300 0.056 0.000 1.320 333 I CB -0.326 37.621 38.000 -0.088 0.000 1.028 333 I HN 0.185 nan 8.210 nan 0.000 0.406 334 Q N 0.674 120.423 119.800 -0.085 0.000 2.135 334 Q HA -0.246 4.092 4.340 -0.004 0.000 0.204 334 Q C 2.425 178.366 176.000 -0.099 0.000 0.981 334 Q CA 1.373 57.113 55.803 -0.104 0.000 0.856 334 Q CB -0.030 28.635 28.738 -0.122 0.000 0.902 334 Q HN 0.309 nan 8.270 nan 0.000 0.425 335 R N -0.104 120.296 120.500 -0.166 0.000 2.103 335 R HA -0.155 4.183 4.340 -0.004 0.000 0.234 335 R C 1.466 177.686 176.300 -0.132 0.000 1.132 335 R CA 1.484 57.459 56.100 -0.207 0.000 0.925 335 R CB -0.684 29.487 30.300 -0.215 0.000 0.842 335 R HN 0.303 nan 8.270 nan 0.000 0.430 336 F N 0.687 120.641 119.950 0.006 0.000 2.726 336 F HA 0.151 4.674 4.527 -0.006 0.000 0.296 336 F C 1.538 177.457 175.800 0.197 0.000 1.250 336 F CA 0.651 58.719 58.000 0.113 0.000 1.434 336 F CB -0.465 38.628 39.000 0.156 0.000 1.043 336 F HN 0.335 nan 8.300 nan 0.000 0.508 337 G N 0.202 109.098 108.800 0.160 0.000 2.200 337 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.267 337 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.267 337 G C 0.942 175.812 174.900 -0.050 0.000 0.993 337 G CA 0.081 45.224 45.100 0.072 0.000 0.701 337 G HN 0.805 nan 8.290 nan 0.000 0.524 338 G N -1.115 107.561 108.800 -0.206 0.000 2.634 338 G HA2 0.500 4.457 3.960 -0.004 0.000 0.255 338 G HA3 0.500 4.457 3.960 -0.004 0.000 0.255 338 G C 0.056 174.620 174.900 -0.559 0.000 1.205 338 G CA -0.203 44.261 45.100 -1.059 0.000 0.884 338 G HN 0.534 nan 8.290 nan 0.000 0.549 339 R N 0.242 120.393 120.500 -0.581 0.000 2.483 339 R HA 0.254 4.591 4.340 -0.004 0.000 0.303 339 R C -0.854 175.305 176.300 -0.236 0.000 0.987 339 R CA -0.494 55.432 56.100 -0.290 0.000 0.881 339 R CB 1.280 31.455 30.300 -0.207 0.000 1.177 339 R HN 0.644 nan 8.270 nan 0.000 0.451 340 E N 2.404 122.524 120.200 -0.133 0.000 2.289 340 E HA 0.077 4.424 4.350 -0.004 0.000 0.278 340 E C 0.383 176.957 176.600 -0.043 0.000 1.032 340 E CA -0.394 55.976 56.400 -0.050 0.000 0.854 340 E CB 1.657 31.395 29.700 0.064 0.000 1.046 340 E HN 0.385 nan 8.360 nan 0.000 0.409 341 V N 1.049 120.933 119.914 -0.050 0.000 2.915 341 V HA 0.179 4.296 4.120 -0.004 0.000 0.364 341 V C 0.835 176.902 176.094 -0.045 0.000 1.354 341 V CA -0.463 61.807 62.300 -0.050 0.000 1.213 341 V CB -0.397 31.383 31.823 -0.072 0.000 1.268 341 V HN 0.606 nan 8.190 nan 0.000 0.557 342 N N 2.518 121.210 118.700 -0.013 0.000 1.409 342 N HA -0.282 4.456 4.740 -0.004 0.000 0.113 342 N C 1.130 176.546 175.510 -0.156 0.000 0.398 342 N CA 2.933 55.983 53.050 0.001 0.000 0.788 342 N CB -0.837 37.665 38.487 0.026 0.000 0.637 342 N HN 0.991 nan 8.380 nan 0.000 1.398 343 T N -2.257 112.186 114.554 -0.185 0.000 2.875 343 T HA 0.688 5.036 4.350 -0.004 0.000 0.284 343 T C -0.070 174.556 174.700 -0.123 0.000 0.995 343 T CA -0.151 61.788 62.100 -0.268 0.000 1.060 343 T CB 1.789 70.481 68.868 -0.293 0.000 0.967 343 T HN 0.365 nan 8.240 nan 0.000 0.476 344 A N 2.798 125.560 122.820 -0.097 0.000 3.106 344 A HA 0.723 5.040 4.320 -0.004 0.000 0.306 344 A C 1.452 179.042 177.584 0.010 0.000 1.192 344 A CA 0.146 52.206 52.037 0.039 0.000 0.994 344 A CB -1.235 17.861 19.000 0.160 0.000 1.107 344 A HN 2.009 nan 8.150 nan 0.000 0.585 345 G N 0.609 109.383 108.800 -0.043 0.000 2.675 345 G HA2 -0.311 3.646 3.960 -0.004 0.000 0.312 345 G HA3 -0.311 3.646 3.960 -0.004 0.000 0.312 345 G C 0.142 175.005 174.900 -0.062 0.000 1.186 345 G CA 0.420 45.499 45.100 -0.035 0.000 0.965 345 G HN 0.434 nan 8.290 nan 0.000 0.548 346 D N 3.689 124.088 120.400 -0.003 0.000 2.801 346 D HA 0.502 5.140 4.640 -0.004 0.000 0.232 346 D C 0.790 177.102 176.300 0.019 0.000 1.128 346 D CA 1.492 55.489 54.000 -0.006 0.000 1.003 346 D CB -0.291 40.559 40.800 0.084 0.000 1.110 346 D HN 1.056 nan 8.370 nan 0.000 0.477 347 G N -0.432 108.365 108.800 -0.006 0.000 2.320 347 G HA2 0.350 4.308 3.960 -0.004 0.000 0.296 347 G HA3 0.350 4.308 3.960 -0.004 0.000 0.296 347 G C -1.584 173.320 174.900 0.008 0.000 1.306 347 G CA -0.838 44.371 45.100 0.182 0.000 0.836 347 G HN 0.066 nan 8.290 nan 0.000 0.517 348 F N -1.290 118.719 119.950 0.098 0.000 2.654 348 F HA 0.847 5.372 4.527 -0.003 0.000 0.334 348 F C 0.130 175.883 175.800 -0.079 0.000 1.078 348 F CA -0.971 57.040 58.000 0.019 0.000 0.986 348 F CB 2.538 41.545 39.000 0.012 0.000 1.362 348 F HN 0.342 nan 8.300 nan 0.000 0.498 349 V N 0.888 120.819 119.914 0.028 0.000 2.733 349 V HA 0.880 4.998 4.120 -0.004 0.000 0.306 349 V C -1.012 174.988 176.094 -0.157 0.000 1.084 349 V CA -0.793 61.314 62.300 -0.322 0.000 0.905 349 V CB 1.472 33.001 31.823 -0.490 0.000 1.010 349 V HN 0.982 nan 8.190 nan 0.000 0.424 350 A N 2.659 125.377 122.820 -0.171 0.000 2.572 350 A HA 0.960 5.277 4.320 -0.004 0.000 0.295 350 A C -0.397 177.115 177.584 -0.121 0.000 1.072 350 A CA -0.345 51.606 52.037 -0.142 0.000 0.691 350 A CB 2.216 21.130 19.000 -0.143 0.000 1.291 350 A HN 1.011 nan 8.150 nan 0.000 0.404 351 T N -0.990 113.427 114.554 -0.228 0.000 2.823 351 T HA 0.794 5.142 4.350 -0.004 0.000 0.279 351 T C -0.879 173.649 174.700 -0.287 0.000 0.998 351 T CA -0.368 61.666 62.100 -0.110 0.000 0.994 351 T CB 0.630 69.460 68.868 -0.063 0.000 0.960 351 T HN 0.365 nan 8.240 nan 0.000 0.448 352 F N 1.078 121.026 119.950 -0.003 0.000 2.532 352 F HA 0.447 4.971 4.527 -0.004 0.000 0.321 352 F C 1.718 177.526 175.800 0.013 0.000 1.089 352 F CA -1.160 56.845 58.000 0.008 0.000 0.926 352 F CB 2.288 41.295 39.000 0.012 0.000 1.168 352 F HN 0.776 nan 8.300 nan 0.000 0.459 353 T N -2.894 111.773 114.554 0.188 0.000 3.113 353 T HA 0.038 4.386 4.350 -0.004 0.000 0.256 353 T C 0.546 175.320 174.700 0.123 0.000 1.131 353 T CA 0.308 62.478 62.100 0.117 0.000 1.074 353 T CB -0.021 68.890 68.868 0.071 0.000 0.944 353 T HN 0.368 nan 8.240 nan 0.000 0.516 354 S N 1.679 117.481 115.700 0.170 0.000 2.707 354 S HA 0.471 4.939 4.470 -0.004 0.000 0.303 354 S C -2.282 172.367 174.600 0.083 0.000 1.132 354 S CA -1.652 56.620 58.200 0.119 0.000 1.046 354 S CB 1.936 65.209 63.200 0.121 0.000 1.004 354 S HN -0.139 nan 8.310 nan 0.000 0.483 355 P HA -0.037 nan 4.420 nan 0.000 0.218 355 P C 1.398 178.673 177.300 -0.041 0.000 1.149 355 P CA 0.960 64.056 63.100 -0.006 0.000 0.817 355 P CB 0.109 31.814 31.700 0.008 0.000 0.785 356 S N -0.444 115.276 115.700 0.033 0.000 2.355 356 S HA -0.090 4.377 4.470 -0.004 0.000 0.222 356 S C 2.071 176.676 174.600 0.008 0.000 1.031 356 S CA 1.301 59.557 58.200 0.093 0.000 0.993 356 S CB -0.972 62.343 63.200 0.192 0.000 0.859 356 S HN 0.148 nan 8.310 nan 0.000 0.453 357 A N 1.738 124.566 122.820 0.014 0.000 1.865 357 A HA 0.001 4.319 4.320 -0.004 0.000 0.217 357 A C 2.382 179.716 177.584 -0.417 0.000 1.191 357 A CA 1.955 54.005 52.037 0.022 0.000 0.623 357 A CB -1.344 17.762 19.000 0.178 0.000 0.826 357 A HN 0.545 nan 8.150 nan 0.000 0.444 358 A N -0.309 122.034 122.820 -0.794 0.000 1.948 358 A HA -0.165 4.153 4.320 -0.004 0.000 0.220 358 A C 2.122 179.251 177.584 -0.759 0.000 1.177 358 A CA 1.787 52.978 52.037 -1.411 0.000 0.636 358 A CB -0.661 17.793 19.000 -0.910 0.000 0.815 358 A HN 0.544 nan 8.150 nan 0.000 0.449 359 I N -0.802 119.475 120.570 -0.488 0.000 2.353 359 I HA -0.180 3.987 4.170 -0.004 0.000 0.248 359 I C 2.847 178.685 176.117 -0.465 0.000 1.119 359 I CA 0.858 61.897 61.300 -0.435 0.000 1.417 359 I CB -0.226 37.465 38.000 -0.514 0.000 1.078 359 I HN 0.351 nan 8.210 nan 0.000 0.421 360 A N -0.477 122.093 122.820 -0.417 0.000 1.968 360 A HA -0.223 4.094 4.320 -0.004 0.000 0.217 360 A C 2.463 179.504 177.584 -0.905 0.000 1.169 360 A CA 1.392 53.228 52.037 -0.334 0.000 0.638 360 A CB -1.104 17.955 19.000 0.099 0.000 0.812 360 A HN 0.577 nan 8.150 nan 0.000 0.446 361 C N -0.710 117.840 119.300 -1.251 0.000 2.446 361 C HA 0.151 4.609 4.460 -0.004 0.000 0.277 361 C C 3.138 177.725 174.990 -0.672 0.000 1.275 361 C CA 1.104 59.262 59.018 -1.434 0.000 1.727 361 C CB -1.208 26.032 27.740 -0.834 0.000 2.010 361 C HN 0.662 nan 8.230 nan 0.000 0.486 362 A N -0.363 122.168 122.820 -0.483 0.000 1.972 362 A HA -0.188 4.129 4.320 -0.004 0.000 0.219 362 A C 1.827 179.288 177.584 -0.205 0.000 1.169 362 A CA 2.292 54.167 52.037 -0.271 0.000 0.635 362 A CB -0.747 18.129 19.000 -0.207 0.000 0.810 362 A HN 0.755 nan 8.150 nan 0.000 0.446 363 D N -1.134 119.126 120.400 -0.234 0.000 2.213 363 D HA -0.070 4.567 4.640 -0.004 0.000 0.205 363 D C 1.432 177.665 176.300 -0.112 0.000 0.961 363 D CA 1.057 54.970 54.000 -0.144 0.000 0.853 363 D CB -0.041 40.680 40.800 -0.132 0.000 0.967 363 D HN 0.353 nan 8.370 nan 0.000 0.496 364 D N -0.588 119.717 120.400 -0.159 0.000 2.123 364 D HA -0.044 4.593 4.640 -0.004 0.000 0.200 364 D C 2.003 178.264 176.300 -0.065 0.000 0.976 364 D CA 0.751 54.708 54.000 -0.072 0.000 0.831 364 D CB 0.050 40.829 40.800 -0.035 0.000 0.974 364 D HN 0.253 nan 8.370 nan 0.000 0.469 365 I N -0.190 120.308 120.570 -0.119 0.000 2.163 365 I HA -0.257 3.910 4.170 -0.004 0.000 0.243 365 I C 2.263 178.344 176.117 -0.059 0.000 1.085 365 I CA 0.600 61.842 61.300 -0.097 0.000 1.347 365 I CB -0.184 37.739 38.000 -0.128 0.000 1.044 365 I HN -0.044 nan 8.210 nan 0.000 0.408 366 V N 0.590 120.474 119.914 -0.051 0.000 2.453 366 V HA -0.328 3.789 4.120 -0.004 0.000 0.252 366 V C 1.999 178.088 176.094 -0.008 0.000 1.068 366 V CA 1.998 64.287 62.300 -0.018 0.000 1.070 366 V CB -0.595 31.216 31.823 -0.019 0.000 0.664 366 V HN 0.445 nan 8.190 nan 0.000 0.461 367 D N -0.306 120.085 120.400 -0.014 0.000 2.183 367 D HA 0.032 4.670 4.640 -0.004 0.000 0.205 367 D C 2.213 178.513 176.300 -0.000 0.000 0.962 367 D CA 1.323 55.322 54.000 -0.002 0.000 0.849 367 D CB 0.004 40.805 40.800 0.001 0.000 0.978 367 D HN 0.423 nan 8.370 nan 0.000 0.488 368 A N 0.937 123.753 122.820 -0.007 0.000 2.015 368 A HA -0.106 4.211 4.320 -0.004 0.000 0.219 368 A C 2.323 179.896 177.584 -0.018 0.000 1.163 368 A CA 1.575 53.606 52.037 -0.009 0.000 0.646 368 A CB -0.412 18.584 19.000 -0.007 0.000 0.806 368 A HN 0.246 nan 8.150 nan 0.000 0.448 369 V N -3.813 116.091 119.914 -0.017 0.000 3.174 369 V HA 0.338 4.455 4.120 -0.004 0.000 0.254 369 V C 2.220 178.327 176.094 0.022 0.000 1.120 369 V CA 1.167 63.468 62.300 0.002 0.000 1.114 369 V CB -0.692 31.147 31.823 0.026 0.000 0.756 369 V HN 0.409 nan 8.190 nan 0.000 0.467 370 A N 0.758 123.590 122.820 0.020 0.000 2.172 370 A HA 0.304 4.622 4.320 -0.004 0.000 0.216 370 A C 2.224 179.819 177.584 0.019 0.000 1.154 370 A CA 1.516 53.568 52.037 0.025 0.000 0.701 370 A CB -0.672 18.342 19.000 0.023 0.000 0.789 370 A HN 1.040 nan 8.150 nan 0.000 0.465 371 A N -0.963 121.864 122.820 0.012 0.000 2.238 371 A HA 0.375 4.693 4.320 -0.004 0.000 0.208 371 A C 1.604 179.193 177.584 0.007 0.000 1.177 371 A CA 0.505 52.547 52.037 0.008 0.000 0.804 371 A CB -0.300 18.701 19.000 0.002 0.000 0.823 371 A HN 0.452 nan 8.150 nan 0.000 0.482 372 L N -2.248 118.980 121.223 0.009 0.000 2.664 372 L HA 0.297 4.634 4.340 -0.004 0.000 0.233 372 L C 1.660 178.532 176.870 0.003 0.000 1.113 372 L CA 0.634 55.477 54.840 0.005 0.000 0.896 372 L CB 0.328 42.391 42.059 0.006 0.000 1.163 372 L HN 0.493 nan 8.230 nan 0.000 0.497 373 G N 1.365 110.172 108.800 0.011 0.000 2.194 373 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.236 373 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.236 373 G C 0.306 175.205 174.900 -0.000 0.000 0.987 373 G CA 0.210 45.323 45.100 0.021 0.000 0.635 373 G HN 0.352 nan 8.290 nan 0.000 0.520 374 I N -1.906 118.643 120.570 -0.036 0.000 2.648 374 I HA 0.888 5.056 4.170 -0.004 0.000 0.304 374 I C -0.335 175.805 176.117 0.038 0.000 1.009 374 I CA -1.286 59.971 61.300 -0.072 0.000 1.114 374 I CB 1.790 39.699 38.000 -0.152 0.000 1.293 374 I HN 0.023 nan 8.210 nan 0.000 0.449 375 E N 3.413 123.663 120.200 0.084 0.000 2.207 375 E HA 0.628 4.975 4.350 -0.004 0.000 0.270 375 E C -1.172 175.498 176.600 0.116 0.000 0.927 375 E CA -0.968 55.489 56.400 0.094 0.000 0.799 375 E CB 3.058 32.815 29.700 0.094 0.000 1.172 375 E HN 0.420 nan 8.360 nan 0.000 0.404 376 V N 2.017 121.998 119.914 0.110 0.000 2.769 376 V HA 0.467 4.584 4.120 -0.004 0.000 0.312 376 V C -0.348 175.807 176.094 0.102 0.000 1.058 376 V CA -0.809 61.570 62.300 0.133 0.000 0.952 376 V CB 1.760 33.673 31.823 0.149 0.000 1.019 376 V HN 0.671 nan 8.190 nan 0.000 0.445 377 R N 3.268 123.833 120.500 0.109 0.000 2.637 377 R HA 0.851 5.188 4.340 -0.004 0.000 0.291 377 R C -1.403 174.958 176.300 0.100 0.000 0.963 377 R CA -0.645 55.507 56.100 0.087 0.000 0.901 377 R CB 1.582 31.928 30.300 0.077 0.000 1.160 377 R HN 0.544 nan 8.270 nan 0.000 0.457 378 I N 1.349 121.969 120.570 0.083 0.000 2.545 378 I HA 0.558 4.726 4.170 -0.004 0.000 0.292 378 I C -0.235 175.941 176.117 0.098 0.000 1.040 378 I CA -1.177 60.182 61.300 0.098 0.000 1.068 378 I CB 2.603 40.639 38.000 0.060 0.000 1.251 378 I HN 0.918 nan 8.210 nan 0.000 0.424 379 G N 6.404 115.291 108.800 0.146 0.000 2.566 379 G HA2 0.807 4.765 3.960 -0.004 0.000 0.311 379 G HA3 0.807 4.765 3.960 -0.004 0.000 0.311 379 G C -1.066 173.952 174.900 0.197 0.000 1.322 379 G CA -0.393 44.787 45.100 0.134 0.000 0.969 379 G HN 0.445 nan 8.290 nan 0.000 0.490 380 I N 0.765 121.424 120.570 0.149 0.000 2.689 380 I HA 0.541 4.709 4.170 -0.004 0.000 0.299 380 I C -0.668 175.569 176.117 0.200 0.000 1.059 380 I CA -0.961 60.437 61.300 0.165 0.000 1.055 380 I CB 2.822 40.862 38.000 0.067 0.000 1.243 380 I HN 0.658 nan 8.210 nan 0.000 0.425 381 H N 3.072 122.202 119.070 0.101 0.000 3.037 381 H HA 0.818 5.373 4.556 -0.003 0.000 0.355 381 H C -1.782 173.602 175.328 0.092 0.000 1.263 381 H CA -0.438 55.654 56.048 0.075 0.000 1.129 381 H CB 2.086 31.876 29.762 0.045 0.000 1.861 381 H HN 0.759 nan 8.280 nan 0.000 0.546 382 A N 1.671 124.103 122.820 -0.647 0.000 2.449 382 A HA 0.847 5.165 4.320 -0.004 0.000 0.302 382 A C -0.557 176.838 177.584 -0.315 0.000 1.048 382 A CA -0.020 51.842 52.037 -0.291 0.000 0.708 382 A CB 1.478 20.370 19.000 -0.180 0.000 1.274 382 A HN 1.233 nan 8.150 nan 0.000 0.410 383 G N 0.183 108.967 108.800 -0.025 0.000 2.328 383 G HA2 0.489 4.446 3.960 -0.004 0.000 0.295 383 G HA3 0.489 4.446 3.960 -0.004 0.000 0.295 383 G C -1.451 173.498 174.900 0.081 0.000 1.413 383 G CA -0.829 44.312 45.100 0.069 0.000 0.817 383 G HN 0.743 nan 8.290 nan 0.000 0.546 384 E N -0.926 119.322 120.200 0.079 0.000 2.366 384 E HA 0.502 4.849 4.350 -0.004 0.000 0.266 384 E C 0.038 176.678 176.600 0.068 0.000 1.051 384 E CA -0.433 56.004 56.400 0.061 0.000 0.884 384 E CB 2.087 31.816 29.700 0.048 0.000 1.006 384 E HN 0.842 nan 8.360 nan 0.000 0.417 385 V N -1.013 118.933 119.914 0.055 0.000 3.049 385 V HA 0.368 4.485 4.120 -0.004 0.000 0.309 385 V C -0.656 175.459 176.094 0.035 0.000 1.148 385 V CA -1.212 61.119 62.300 0.051 0.000 0.990 385 V CB 2.121 33.983 31.823 0.066 0.000 1.039 385 V HN 0.444 nan 8.190 nan 0.000 0.430 386 E N 1.969 122.185 120.200 0.027 0.000 2.257 386 E HA 0.401 4.749 4.350 -0.004 0.000 0.278 386 E C -0.540 176.073 176.600 0.021 0.000 1.049 386 E CA -0.044 56.368 56.400 0.020 0.000 0.876 386 E CB 1.700 31.409 29.700 0.014 0.000 1.035 386 E HN 0.639 nan 8.360 nan 0.000 0.419 387 V N 5.392 125.316 119.914 0.017 0.000 2.439 387 V HA 0.419 4.536 4.120 -0.004 0.000 0.282 387 V C 0.662 176.762 176.094 0.011 0.000 1.039 387 V CA -0.232 62.076 62.300 0.013 0.000 0.913 387 V CB 0.982 32.811 31.823 0.010 0.000 0.983 387 V HN 0.668 nan 8.190 nan 0.000 0.460 388 R N 3.110 123.616 120.500 0.010 0.000 3.589 388 R HA 0.607 4.944 4.340 -0.004 0.000 0.210 388 R C -1.010 175.294 176.300 0.006 0.000 1.086 388 R CA -0.870 55.235 56.100 0.008 0.000 0.806 388 R CB 0.442 30.749 30.300 0.012 0.000 1.400 388 R HN 0.632 nan 8.270 nan 0.000 0.412 389 D N 0.157 120.561 120.400 0.007 0.000 2.712 389 D HA 0.610 5.248 4.640 -0.004 0.000 0.252 389 D C -0.056 176.247 176.300 0.004 0.000 1.123 389 D CA -0.022 53.981 54.000 0.004 0.000 1.109 389 D CB 1.489 42.292 40.800 0.004 0.000 1.313 389 D HN 0.739 nan 8.370 nan 0.000 0.629 395 D N 0.714 121.111 120.400 -0.006 0.000 2.596 395 D HA 0.691 5.328 4.640 -0.004 0.000 0.234 395 D C -1.245 175.060 176.300 0.009 0.000 1.181 395 D CA -0.349 53.651 54.000 0.001 0.000 0.856 395 D CB 2.844 43.649 40.800 0.008 0.000 1.498 395 D HN 0.554 nan 8.370 nan 0.000 0.446 396 V N 0.443 120.369 119.914 0.020 0.000 3.040 396 V HA 0.942 5.059 4.120 -0.004 0.000 0.312 396 V C -0.652 175.475 176.094 0.056 0.000 1.115 396 V CA -0.396 61.924 62.300 0.033 0.000 0.998 396 V CB 1.851 33.694 31.823 0.033 0.000 1.042 396 V HN 0.824 nan 8.190 nan 0.000 0.433 397 A N 1.448 124.299 122.820 0.053 0.000 2.604 397 A HA 1.012 5.330 4.320 -0.004 0.000 0.295 397 A C -0.382 177.214 177.584 0.019 0.000 1.067 397 A CA 0.043 52.111 52.037 0.053 0.000 0.683 397 A CB 1.899 20.924 19.000 0.042 0.000 1.281 397 A HN 2.197 nan 8.150 nan 0.000 0.407 398 G N -1.174 107.605 108.800 -0.035 0.000 2.353 398 G HA2 0.481 4.438 3.960 -0.004 0.000 0.308 398 G HA3 0.481 4.438 3.960 -0.004 0.000 0.308 398 G C 0.381 175.164 174.900 -0.195 0.000 1.418 398 G CA 0.364 45.413 45.100 -0.084 0.000 0.966 398 G HN 1.962 nan 8.290 nan 0.000 0.638 399 V N 0.684 120.478 119.914 -0.200 0.000 2.720 399 V HA 0.116 4.233 4.120 -0.004 0.000 0.256 399 V C 2.735 178.754 176.094 -0.125 0.000 1.082 399 V CA 3.286 65.442 62.300 -0.239 0.000 1.101 399 V CB -0.704 31.048 31.823 -0.118 0.000 0.693 399 V HN 1.855 nan 8.190 nan 0.000 0.479 400 A N -0.514 122.296 122.820 -0.016 0.000 1.930 400 A HA -0.103 4.214 4.320 -0.004 0.000 0.217 400 A C 2.312 179.942 177.584 0.076 0.000 1.175 400 A CA 1.965 54.042 52.037 0.066 0.000 0.627 400 A CB -0.619 18.513 19.000 0.220 0.000 0.815 400 A HN 0.462 nan 8.150 nan 0.000 0.443 401 V N -0.242 119.751 119.914 0.133 0.000 2.343 401 V HA -0.285 3.833 4.120 -0.004 0.000 0.247 401 V C 2.240 178.450 176.094 0.192 0.000 1.051 401 V CA 2.141 64.615 62.300 0.290 0.000 1.036 401 V CB -1.192 30.823 31.823 0.320 0.000 0.654 401 V HN 0.721 nan 8.190 nan 0.000 0.451 402 H N -0.815 118.198 119.070 -0.096 0.000 2.423 402 H HA -0.059 4.495 4.556 -0.005 0.000 0.297 402 H C 2.343 177.456 175.328 -0.357 0.000 1.075 402 H CA 1.418 57.342 56.048 -0.207 0.000 1.342 402 H CB 0.100 29.773 29.762 -0.148 0.000 1.395 402 H HN 0.370 nan 8.280 nan 0.000 0.530 403 I N 0.327 120.716 120.570 -0.301 0.000 2.286 403 I HA -0.145 4.022 4.170 -0.004 0.000 0.245 403 I C 2.811 178.602 176.117 -0.542 0.000 1.104 403 I CA 0.936 61.872 61.300 -0.607 0.000 1.397 403 I CB -0.357 36.994 38.000 -1.082 0.000 1.072 403 I HN 0.253 nan 8.210 nan 0.000 0.417 404 G N 0.717 109.288 108.800 -0.381 0.000 2.511 404 G HA2 -0.306 3.651 3.960 -0.004 0.000 0.216 404 G HA3 -0.306 3.651 3.960 -0.004 0.000 0.216 404 G C 1.835 176.256 174.900 -0.798 0.000 1.218 404 G CA 0.883 45.837 45.100 -0.243 0.000 0.788 404 G HN 0.477 nan 8.290 nan 0.000 0.560 405 A N 0.012 121.803 122.820 -1.715 0.000 2.159 405 A HA -0.153 4.164 4.320 -0.004 0.000 0.222 405 A C 2.280 179.466 177.584 -0.663 0.000 1.163 405 A CA 2.230 53.311 52.037 -1.593 0.000 0.664 405 A CB -0.354 18.040 19.000 -1.011 0.000 0.803 405 A HN 0.434 nan 8.150 nan 0.000 0.470 406 R N -1.261 118.931 120.500 -0.512 0.000 2.307 406 R HA 0.132 4.469 4.340 -0.004 0.000 0.200 406 R C 1.571 177.723 176.300 -0.248 0.000 0.893 406 R CA 0.858 56.763 56.100 -0.325 0.000 1.042 406 R CB 0.230 30.341 30.300 -0.315 0.000 1.059 406 R HN 0.448 nan 8.270 nan 0.000 0.530 407 V N -0.603 119.165 119.914 -0.243 0.000 3.623 407 V HA -0.014 4.103 4.120 -0.004 0.000 0.271 407 V C 1.642 177.695 176.094 -0.069 0.000 1.248 407 V CA 0.881 63.102 62.300 -0.131 0.000 1.156 407 V CB -0.050 31.722 31.823 -0.085 0.000 0.870 407 V HN 0.497 nan 8.190 nan 0.000 0.453 408 C N 1.050 120.292 119.300 -0.097 0.000 2.500 408 C HA 0.261 4.718 4.460 -0.004 0.000 0.279 408 C C 3.034 178.012 174.990 -0.019 0.000 1.288 408 C CA 1.062 60.073 59.018 -0.012 0.000 1.710 408 C CB -1.217 26.541 27.740 0.029 0.000 2.052 408 C HN 0.697 nan 8.230 nan 0.000 0.488 409 A N 0.350 123.129 122.820 -0.068 0.000 2.070 409 A HA 0.043 4.360 4.320 -0.004 0.000 0.220 409 A C 2.059 179.623 177.584 -0.033 0.000 1.159 409 A CA 1.555 53.562 52.037 -0.050 0.000 0.656 409 A CB -0.591 18.361 19.000 -0.081 0.000 0.800 409 A HN 0.719 nan 8.150 nan 0.000 0.453 410 L N -0.956 120.244 121.223 -0.037 0.000 2.529 410 L HA 0.210 4.548 4.340 -0.004 0.000 0.223 410 L C 1.341 178.213 176.870 0.003 0.000 1.113 410 L CA 0.013 54.841 54.840 -0.020 0.000 0.861 410 L CB -0.141 41.902 42.059 -0.028 0.000 1.012 410 L HN 0.338 nan 8.230 nan 0.000 0.461 411 A N 0.449 123.275 122.820 0.011 0.000 2.440 411 A HA 0.493 4.810 4.320 -0.004 0.000 0.251 411 A C 0.740 178.343 177.584 0.032 0.000 1.089 411 A CA 0.217 52.271 52.037 0.029 0.000 0.779 411 A CB 0.046 19.071 19.000 0.041 0.000 1.022 411 A HN 0.230 nan 8.150 nan 0.000 0.492 412 G N 1.530 110.350 108.800 0.034 0.000 2.588 412 G HA2 0.519 4.477 3.960 -0.004 0.000 0.281 412 G HA3 0.519 4.477 3.960 -0.004 0.000 0.281 412 G C -2.795 172.131 174.900 0.043 0.000 1.236 412 G CA -1.440 43.680 45.100 0.035 0.000 0.969 412 G HN 0.536 nan 8.290 nan 0.000 0.504 413 P HA 0.175 nan 4.420 nan 0.000 0.268 413 P C 0.283 177.612 177.300 0.048 0.000 1.204 413 P CA 0.339 63.472 63.100 0.055 0.000 0.768 413 P CB 1.075 32.809 31.700 0.056 0.000 0.842 414 S N -0.352 115.379 115.700 0.052 0.000 3.533 414 S HA -0.250 4.218 4.470 -0.004 0.000 0.347 414 S C 0.250 174.867 174.600 0.029 0.000 1.101 414 S CA 1.216 59.439 58.200 0.039 0.000 1.009 414 S CB -1.511 61.710 63.200 0.034 0.000 0.916 414 S HN 0.746 nan 8.310 nan 0.000 0.496 415 E N 0.089 120.309 120.200 0.034 0.000 2.199 415 E HA 0.537 4.885 4.350 -0.004 0.000 0.269 415 E C -0.787 175.834 176.600 0.035 0.000 0.899 415 E CA -0.781 55.638 56.400 0.031 0.000 0.772 415 E CB 1.480 31.202 29.700 0.036 0.000 1.155 415 E HN 0.087 nan 8.360 nan 0.000 0.408 416 V N 5.665 125.597 119.914 0.031 0.000 2.294 416 V HA 0.248 4.365 4.120 -0.004 0.000 0.272 416 V C -0.416 175.723 176.094 0.075 0.000 1.027 416 V CA -0.619 61.703 62.300 0.037 0.000 0.823 416 V CB 0.760 32.585 31.823 0.005 0.000 1.030 416 V HN 0.605 nan 8.190 nan 0.000 0.457 417 L N 7.173 128.442 121.223 0.076 0.000 2.322 417 L HA 0.836 5.173 4.340 -0.004 0.000 0.279 417 L C -0.216 176.707 176.870 0.088 0.000 1.036 417 L CA 0.073 54.965 54.840 0.086 0.000 0.807 417 L CB 1.877 43.971 42.059 0.058 0.000 1.226 417 L HN 0.545 nan 8.230 nan 0.000 0.433 418 V N 0.798 120.763 119.914 0.085 0.000 3.049 418 V HA 0.774 4.891 4.120 -0.004 0.000 0.309 418 V C -0.309 175.811 176.094 0.043 0.000 1.148 418 V CA -0.426 61.905 62.300 0.051 0.000 0.990 418 V CB 1.617 33.434 31.823 -0.010 0.000 1.039 418 V HN 0.908 nan 8.190 nan 0.000 0.430 419 S N 1.672 117.434 115.700 0.103 0.000 2.576 419 S HA 0.219 4.686 4.470 -0.004 0.000 0.276 419 S C 1.452 176.101 174.600 0.082 0.000 1.339 419 S CA 0.153 58.474 58.200 0.202 0.000 1.039 419 S CB 1.055 64.539 63.200 0.473 0.000 0.902 419 S HN 2.037 nan 8.310 nan 0.000 0.516 420 S N 2.005 117.770 115.700 0.108 0.000 2.420 420 S HA -0.195 4.272 4.470 -0.004 0.000 0.237 420 S C 1.645 176.230 174.600 -0.025 0.000 1.023 420 S CA 1.676 59.875 58.200 -0.001 0.000 0.991 420 S CB -1.591 61.620 63.200 0.019 0.000 0.792 420 S HN 0.815 nan 8.310 nan 0.000 0.488 421 T N 2.239 116.835 114.554 0.070 0.000 2.720 421 T HA -0.090 4.257 4.350 -0.004 0.000 0.268 421 T C 1.993 176.643 174.700 -0.083 0.000 1.037 421 T CA 1.651 63.759 62.100 0.013 0.000 1.144 421 T CB -0.694 68.216 68.868 0.070 0.000 0.864 421 T HN 0.605 nan 8.240 nan 0.000 0.444 422 V N 1.139 120.982 119.914 -0.118 0.000 2.951 422 V HA 0.130 4.247 4.120 -0.004 0.000 0.255 422 V C 2.329 178.268 176.094 -0.259 0.000 1.088 422 V CA 1.313 63.517 62.300 -0.159 0.000 1.109 422 V CB -0.651 31.096 31.823 -0.128 0.000 0.724 422 V HN 0.363 nan 8.190 nan 0.000 0.471 423 R N 0.249 120.501 120.500 -0.414 0.000 2.066 423 R HA -0.155 4.182 4.340 -0.004 0.000 0.232 423 R C 1.986 178.152 176.300 -0.223 0.000 1.131 423 R CA 2.204 57.932 56.100 -0.620 0.000 0.955 423 R CB -0.650 29.262 30.300 -0.647 0.000 0.851 423 R HN 0.510 nan 8.270 nan 0.000 0.432 424 D N 1.097 121.410 120.400 -0.145 0.000 2.133 424 D HA -0.163 4.474 4.640 -0.004 0.000 0.195 424 D C 1.862 178.141 176.300 -0.036 0.000 0.997 424 D CA 1.309 55.270 54.000 -0.066 0.000 0.840 424 D CB -0.106 40.662 40.800 -0.054 0.000 0.947 424 D HN 0.348 nan 8.370 nan 0.000 0.452 425 I N 0.723 121.267 120.570 -0.044 0.000 3.111 425 I HA -0.076 4.091 4.170 -0.004 0.000 0.272 425 I C 1.989 178.117 176.117 0.019 0.000 1.268 425 I CA 0.609 61.901 61.300 -0.015 0.000 1.467 425 I CB -0.543 37.443 38.000 -0.024 0.000 1.087 425 I HN -0.035 nan 8.210 nan 0.000 0.467 426 V N -1.538 118.399 119.914 0.038 0.000 3.477 426 V HA 0.501 4.618 4.120 -0.004 0.000 0.297 426 V C 1.181 177.349 176.094 0.124 0.000 1.433 426 V CA -0.462 61.904 62.300 0.110 0.000 1.052 426 V CB -0.446 31.500 31.823 0.204 0.000 0.895 426 V HN 0.124 nan 8.190 nan 0.000 0.438 427 A N 1.038 123.907 122.820 0.082 0.000 2.567 427 A HA 0.463 4.780 4.320 -0.004 0.000 0.240 427 A C 1.631 179.254 177.584 0.064 0.000 1.053 427 A CA 1.153 53.239 52.037 0.082 0.000 0.755 427 A CB -0.765 18.262 19.000 0.046 0.000 0.978 427 A HN 2.088 nan 8.150 nan 0.000 0.507 428 G N 0.942 109.777 108.800 0.059 0.000 2.201 428 G HA2 -0.089 3.868 3.960 -0.004 0.000 0.212 428 G HA3 -0.089 3.868 3.960 -0.004 0.000 0.212 428 G C 0.555 175.470 174.900 0.024 0.000 0.994 428 G CA 0.771 45.892 45.100 0.035 0.000 0.644 428 G HN 2.153 nan 8.290 nan 0.000 0.508 429 S N -0.267 115.455 115.700 0.036 0.000 2.758 429 S HA 0.661 5.128 4.470 -0.004 0.000 0.292 429 S C 1.535 176.082 174.600 -0.089 0.000 1.131 429 S CA 0.325 58.512 58.200 -0.022 0.000 0.997 429 S CB 1.403 64.616 63.200 0.021 0.000 1.111 429 S HN 0.895 nan 8.310 nan 0.000 0.552 430 R N -0.241 120.116 120.500 -0.238 0.000 2.189 430 R HA 0.018 4.355 4.340 -0.004 0.000 0.218 430 R C 0.049 176.191 176.300 -0.263 0.000 1.074 430 R CA 0.560 56.511 56.100 -0.248 0.000 0.991 430 R CB -0.831 29.305 30.300 -0.273 0.000 0.883 430 R HN 0.665 nan 8.270 nan 0.000 0.457 431 H N 1.648 120.694 119.070 -0.039 0.000 2.815 431 H HA 0.263 4.820 4.556 0.002 0.000 0.350 431 H C 0.048 175.249 175.328 -0.212 0.000 1.080 431 H CA 0.007 55.950 56.048 -0.174 0.000 1.433 431 H CB 0.603 30.261 29.762 -0.173 0.000 1.432 431 H HN 0.045 nan 8.280 nan 0.000 0.592 432 R N 2.117 122.427 120.500 -0.316 0.000 2.807 432 R HA 0.501 4.839 4.340 -0.004 0.000 0.276 432 R C -0.859 175.120 176.300 -0.536 0.000 0.979 432 R CA -0.778 55.194 56.100 -0.214 0.000 0.928 432 R CB 1.493 31.742 30.300 -0.085 0.000 1.191 432 R HN 0.386 nan 8.270 nan 0.000 0.471 433 F N -0.617 119.358 119.950 0.041 0.000 2.613 433 F HA 0.686 5.210 4.527 -0.006 0.000 0.314 433 F C -0.098 175.719 175.800 0.027 0.000 1.075 433 F CA -1.114 56.905 58.000 0.032 0.000 0.945 433 F CB 1.855 40.874 39.000 0.032 0.000 1.310 433 F HN 0.528 nan 8.300 nan 0.000 0.467 434 A N 0.694 123.643 122.820 0.214 0.000 2.330 434 A HA 0.607 4.925 4.320 -0.004 0.000 0.327 434 A C -0.860 176.800 177.584 0.127 0.000 1.155 434 A CA -0.593 51.522 52.037 0.130 0.000 0.803 434 A CB 1.001 20.051 19.000 0.082 0.000 1.208 434 A HN 0.779 nan 8.150 nan 0.000 0.477 435 E N 1.245 121.500 120.200 0.092 0.000 2.200 435 E HA 0.249 4.597 4.350 -0.004 0.000 0.283 435 E C 0.651 177.287 176.600 0.059 0.000 1.015 435 E CA -0.440 56.003 56.400 0.072 0.000 0.819 435 E CB 0.733 30.465 29.700 0.054 0.000 1.081 435 E HN 0.674 nan 8.360 nan 0.000 0.397 436 R N 2.454 122.989 120.500 0.059 0.000 2.075 436 R HA 0.122 4.459 4.340 -0.004 0.000 0.226 436 R C 0.884 177.210 176.300 0.043 0.000 1.114 436 R CA 0.807 56.937 56.100 0.050 0.000 0.972 436 R CB 0.186 30.517 30.300 0.052 0.000 0.869 436 R HN 0.760 nan 8.270 nan 0.000 0.437 437 G N 0.463 109.291 108.800 0.046 0.000 2.298 437 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.309 437 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.309 437 G C -1.491 173.439 174.900 0.050 0.000 1.279 437 G CA -0.880 44.244 45.100 0.040 0.000 1.042 437 G HN 0.145 nan 8.290 nan 0.000 0.480 438 E N 0.514 120.741 120.200 0.044 0.000 2.152 438 E HA 0.492 4.840 4.350 -0.004 0.000 0.285 438 E C -0.217 176.423 176.600 0.067 0.000 1.043 438 E CA -0.048 56.386 56.400 0.057 0.000 0.839 438 E CB 1.215 30.936 29.700 0.035 0.000 1.069 438 E HN 0.375 nan 8.360 nan 0.000 0.399 439 Q N 1.795 121.655 119.800 0.099 0.000 2.306 439 Q HA 0.212 4.549 4.340 -0.004 0.000 0.265 439 Q C -1.251 174.816 176.000 0.112 0.000 1.022 439 Q CA -0.515 55.338 55.803 0.084 0.000 0.853 439 Q CB 1.529 30.307 28.738 0.067 0.000 1.327 439 Q HN 0.315 nan 8.270 nan 0.000 0.449 440 E N 1.790 122.033 120.200 0.072 0.000 2.136 440 E HA 0.211 4.559 4.350 -0.004 0.000 0.246 440 E C -0.920 175.703 176.600 0.037 0.000 1.017 440 E CA -0.336 56.108 56.400 0.075 0.000 0.883 440 E CB 0.226 29.955 29.700 0.048 0.000 1.199 440 E HN 0.272 nan 8.360 nan 0.000 0.447 441 L N 2.995 124.234 121.223 0.027 0.000 2.584 441 L HA -0.016 4.322 4.340 -0.004 0.000 0.272 441 L C 0.502 177.338 176.870 -0.057 0.000 1.195 441 L CA 0.201 54.992 54.840 -0.081 0.000 0.920 441 L CB -0.335 41.569 42.059 -0.259 0.000 1.173 441 L HN 0.298 nan 8.230 nan 0.000 0.489 442 K N 2.847 123.211 120.400 -0.061 0.000 2.436 442 K HA 0.382 4.699 4.320 -0.004 0.000 0.275 442 K C 1.080 177.655 176.600 -0.041 0.000 0.999 442 K CA 0.645 56.908 56.287 -0.041 0.000 0.980 442 K CB 0.207 32.680 32.500 -0.045 0.000 0.919 442 K HN 0.723 nan 8.250 nan 0.000 0.484 443 G N 0.879 109.671 108.800 -0.013 0.000 2.189 443 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.267 443 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.267 443 G C -0.218 174.690 174.900 0.014 0.000 0.975 443 G CA 0.336 45.437 45.100 0.002 0.000 0.644 443 G HN 0.615 nan 8.290 nan 0.000 0.537 444 V N 1.812 121.732 119.914 0.011 0.000 2.581 444 V HA 0.591 4.708 4.120 -0.004 0.000 0.303 444 V C -1.743 174.430 176.094 0.131 0.000 1.041 444 V CA -1.654 60.672 62.300 0.045 0.000 0.907 444 V CB 1.806 33.592 31.823 -0.061 0.000 0.994 444 V HN 0.163 nan 8.190 nan 0.000 0.442 445 P HA 0.561 nan 4.420 nan 0.000 0.282 445 P C 0.376 177.805 177.300 0.215 0.000 1.262 445 P CA 0.671 63.865 63.100 0.156 0.000 0.773 445 P CB 1.027 32.796 31.700 0.114 0.000 0.879 446 G N 2.274 111.146 108.800 0.121 0.000 2.254 446 G HA2 0.046 4.004 3.960 -0.004 0.000 0.193 446 G HA3 0.046 4.004 3.960 -0.004 0.000 0.193 446 G C -1.047 173.891 174.900 0.064 0.000 1.233 446 G CA -0.751 44.369 45.100 0.034 0.000 1.290 446 G HN 0.691 nan 8.290 nan 0.000 0.517 447 R N -1.182 119.360 120.500 0.070 0.000 6.104 447 R HA 0.119 4.457 4.340 -0.004 0.000 0.281 447 R C -1.857 174.469 176.300 0.045 0.000 0.830 447 R CA -0.415 55.770 56.100 0.142 0.000 1.582 447 R CB -0.280 30.049 30.300 0.049 0.000 1.270 447 R HN 0.468 nan 8.270 nan 0.000 0.726 448 W N 2.824 124.120 121.300 -0.007 0.000 2.509 448 W HA 0.551 5.207 4.660 -0.006 0.000 0.351 448 W C 0.557 177.075 176.519 -0.002 0.000 1.107 448 W CA -0.616 56.727 57.345 -0.003 0.000 1.264 448 W CB 0.689 30.146 29.460 -0.006 0.000 1.312 448 W HN 0.174 nan 8.180 nan 0.000 0.608 449 R N 1.704 122.332 120.500 0.213 0.000 2.393 449 R HA 0.626 4.963 4.340 -0.004 0.000 0.310 449 R C -0.884 175.503 176.300 0.145 0.000 0.968 449 R CA -0.831 55.344 56.100 0.126 0.000 0.867 449 R CB 0.944 31.278 30.300 0.056 0.000 1.124 449 R HN 0.329 nan 8.270 nan 0.000 0.450 450 L N 2.363 123.651 121.223 0.107 0.000 2.334 450 L HA 0.587 4.925 4.340 -0.004 0.000 0.273 450 L C -0.715 176.197 176.870 0.070 0.000 1.013 450 L CA -0.842 54.053 54.840 0.091 0.000 0.816 450 L CB 1.990 44.096 42.059 0.077 0.000 1.278 450 L HN 0.656 nan 8.230 nan 0.000 0.431 451 C N 1.619 120.957 119.300 0.063 0.000 2.441 451 C HA 0.589 5.047 4.460 -0.004 0.000 0.318 451 C C -0.010 175.089 174.990 0.181 0.000 1.222 451 C CA -0.999 58.077 59.018 0.096 0.000 1.474 451 C CB 1.389 29.140 27.740 0.018 0.000 2.125 451 C HN 0.432 nan 8.230 nan 0.000 0.479 452 V N 3.907 123.943 119.914 0.204 0.000 2.432 452 V HA 0.272 4.390 4.120 -0.004 0.000 0.275 452 V C 0.129 176.357 176.094 0.223 0.000 1.043 452 V CA -0.370 62.041 62.300 0.184 0.000 0.925 452 V CB 1.179 33.062 31.823 0.100 0.000 0.985 452 V HN 0.736 nan 8.190 nan 0.000 0.466 453 L N 6.394 127.717 121.223 0.167 0.000 2.462 453 L HA 0.308 4.645 4.340 -0.004 0.000 0.272 453 L C 0.139 176.924 176.870 -0.141 0.000 1.166 453 L CA 0.621 55.380 54.840 -0.135 0.000 0.880 453 L CB 0.409 42.386 42.059 -0.136 0.000 1.142 453 L HN 0.633 nan 8.230 nan 0.000 0.473 454 M N 6.151 125.625 119.600 -0.210 0.000 2.105 454 M HA 0.342 4.819 4.480 -0.004 0.000 0.350 454 M C -0.014 176.219 176.300 -0.110 0.000 1.308 454 M CA 0.225 55.458 55.300 -0.113 0.000 1.108 454 M CB 0.461 33.009 32.600 -0.087 0.000 1.622 454 M HN 0.585 nan 8.290 nan 0.000 0.468 455 R N 1.295 121.755 120.500 -0.068 0.000 2.720 455 R HA 0.474 4.811 4.340 -0.004 0.000 0.272 455 R C -0.885 175.396 176.300 -0.033 0.000 0.991 455 R CA -0.973 55.096 56.100 -0.052 0.000 1.010 455 R CB 1.081 31.356 30.300 -0.041 0.000 1.141 455 R HN 0.525 nan 8.270 nan 0.000 0.494 456 D N 0.000 120.385 120.400 -0.024 0.000 6.856 456 D HA 0.000 4.637 4.640 -0.004 0.000 0.175 456 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 456 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 456 D HN 0.000 nan 8.370 nan 0.000 0.683