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_D DATA FIRST_RESID 291 DATA SEQUENCE AERMLATIMF TDIVGSTQHA AALGDDRWRD LLDNHDTIVC HEIQRFGGRE DATA SEQUENCE VNTAGDGFVA TFTSPSAAIA CADDIVDAVA ALGIEVRIGI HAGEVEVRDA DATA SEQUENCE SHGTDVAGVA 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 0.000 177.583 177.584 -0.001 0.000 1.274 291 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 291 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 292 E N -0.542 119.658 120.200 -0.001 0.000 2.408 292 E HA 0.534 4.884 4.350 -0.000 0.000 0.275 292 E C -1.077 175.525 176.600 0.004 0.000 0.935 292 E CA -1.120 55.282 56.400 0.002 0.000 0.775 292 E CB 2.259 31.960 29.700 0.002 0.000 1.277 292 E HN 0.518 nan 8.360 nan 0.000 0.455 293 R N 2.006 122.510 120.500 0.007 0.000 2.248 293 R HA 0.318 4.658 4.340 -0.000 0.000 0.328 293 R C -0.904 175.403 176.300 0.012 0.000 1.067 293 R CA 0.575 56.681 56.100 0.010 0.000 0.924 293 R CB 0.246 30.553 30.300 0.012 0.000 1.013 293 R HN 0.467 nan 8.270 nan 0.000 0.454 294 M N 4.396 124.004 119.600 0.014 0.000 2.530 294 M HA 0.350 4.830 4.480 -0.000 0.000 0.307 294 M C -0.812 175.502 176.300 0.023 0.000 1.161 294 M CA -1.007 54.303 55.300 0.016 0.000 0.903 294 M CB 2.206 34.812 32.600 0.011 0.000 1.711 294 M HN 0.358 nan 8.290 nan 0.000 0.451 295 L N 2.283 123.520 121.223 0.024 0.000 2.349 295 L HA 0.747 5.087 4.340 -0.000 0.000 0.275 295 L C -0.488 176.403 176.870 0.033 0.000 1.115 295 L CA 0.011 54.868 54.840 0.028 0.000 0.820 295 L CB 0.864 42.937 42.059 0.024 0.000 1.135 295 L HN 0.956 nan 8.230 nan 0.000 0.445 296 A N 2.849 125.693 122.820 0.041 0.000 2.612 296 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 296 A C -0.893 176.731 177.584 0.067 0.000 1.075 296 A CA -0.500 51.571 52.037 0.056 0.000 0.680 296 A CB 1.841 20.872 19.000 0.052 0.000 1.279 296 A HN 0.550 nan 8.150 nan 0.000 0.411 297 T N 1.869 116.485 114.554 0.104 0.000 2.771 297 T HA 0.592 4.942 4.350 -0.000 0.000 0.281 297 T C -0.322 174.491 174.700 0.189 0.000 0.982 297 T CA 0.056 62.225 62.100 0.115 0.000 0.978 297 T CB 0.207 69.139 68.868 0.107 0.000 0.930 297 T HN 0.422 nan 8.240 nan 0.000 0.447 298 I N 3.582 124.263 120.570 0.185 0.000 2.378 298 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 298 I C -0.137 176.115 176.117 0.225 0.000 0.992 298 I CA -0.774 60.642 61.300 0.193 0.000 1.154 298 I CB 1.700 39.849 38.000 0.249 0.000 1.315 298 I HN 0.415 nan 8.210 nan 0.000 0.448 299 M N 6.454 126.140 119.600 0.143 0.000 2.294 299 M HA 0.530 5.010 4.480 -0.000 0.000 0.335 299 M C -1.873 174.414 176.300 -0.022 0.000 1.079 299 M CA -0.344 55.047 55.300 0.151 0.000 0.982 299 M CB 1.342 34.060 32.600 0.197 0.000 1.651 299 M HN 0.380 nan 8.290 nan 0.000 0.437 300 F N 2.445 122.460 119.950 0.108 0.000 2.467 300 F HA 0.507 5.034 4.527 -0.000 0.000 0.336 300 F C 0.294 176.158 175.800 0.108 0.000 1.123 300 F CA -0.491 57.573 58.000 0.107 0.000 0.964 300 F CB 2.153 41.196 39.000 0.072 0.000 1.136 300 F HN 0.528 nan 8.300 nan 0.000 0.447 301 T N -0.445 114.275 114.554 0.276 0.000 2.829 301 T HA 0.683 5.033 4.350 -0.000 0.000 0.280 301 T C -1.354 173.505 174.700 0.266 0.000 0.999 301 T CA -0.684 61.564 62.100 0.245 0.000 0.983 301 T CB 2.079 71.091 68.868 0.239 0.000 0.968 301 T HN 0.524 nan 8.240 nan 0.000 0.446 302 D N 1.556 122.090 120.400 0.224 0.000 2.977 302 D HA 0.386 5.026 4.640 -0.000 0.000 0.220 302 D C -0.582 175.827 176.300 0.180 0.000 1.267 302 D CA -0.622 53.497 54.000 0.197 0.000 0.884 302 D CB 1.461 42.350 40.800 0.149 0.000 1.667 302 D HN 0.696 nan 8.370 nan 0.000 0.536 303 I N 2.603 123.277 120.570 0.174 0.000 2.556 303 I HA 0.140 4.310 4.170 -0.000 0.000 0.284 303 I C 0.219 176.417 176.117 0.135 0.000 1.114 303 I CA -0.553 60.835 61.300 0.147 0.000 1.418 303 I CB 1.087 39.153 38.000 0.109 0.000 1.394 303 I HN 0.178 nan 8.210 nan 0.000 0.552 304 V N 5.974 125.963 119.914 0.125 0.000 2.488 304 V HA 0.233 4.353 4.120 -0.000 0.000 0.277 304 V C 1.051 177.265 176.094 0.200 0.000 1.046 304 V CA 0.270 62.649 62.300 0.131 0.000 0.986 304 V CB 0.712 32.603 31.823 0.113 0.000 0.989 304 V HN 1.126 nan 8.190 nan 0.000 0.475 305 G N 4.512 113.407 108.800 0.159 0.000 2.323 305 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.292 305 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.292 305 G C 1.033 176.075 174.900 0.237 0.000 1.040 305 G CA 0.722 45.917 45.100 0.158 0.000 0.942 305 G HN 1.160 nan 8.290 nan 0.000 0.506 306 S N -1.702 114.098 115.700 0.167 0.000 2.402 306 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 306 S C 2.091 176.586 174.600 -0.176 0.000 1.021 306 S CA 2.137 60.431 58.200 0.156 0.000 0.974 306 S CB -0.230 63.104 63.200 0.223 0.000 0.800 306 S HN 0.480 nan 8.310 nan 0.000 0.484 307 T N 2.135 116.613 114.554 -0.127 0.000 2.732 307 T HA -0.019 4.331 4.350 -0.000 0.000 0.261 307 T C 1.926 176.487 174.700 -0.232 0.000 1.040 307 T CA 1.626 63.592 62.100 -0.224 0.000 1.145 307 T CB -0.428 68.363 68.868 -0.129 0.000 0.866 307 T HN 0.424 nan 8.240 nan 0.000 0.427 308 Q N 0.293 120.008 119.800 -0.141 0.000 2.226 308 Q HA -0.073 4.267 4.340 -0.000 0.000 0.204 308 Q C 2.085 177.964 176.000 -0.202 0.000 0.975 308 Q CA 1.210 56.919 55.803 -0.157 0.000 0.866 308 Q CB -0.314 28.340 28.738 -0.140 0.000 0.915 308 Q HN 0.586 nan 8.270 nan 0.000 0.440 309 H N -0.519 118.457 119.070 -0.157 0.000 2.326 309 H HA 0.056 4.612 4.556 -0.000 0.000 0.301 309 H C 1.884 177.093 175.328 -0.197 0.000 1.081 309 H CA 1.526 57.525 56.048 -0.083 0.000 1.334 309 H CB -0.081 29.743 29.762 0.103 0.000 1.385 309 H HN 0.340 nan 8.280 nan 0.000 0.504 310 A N 0.977 123.443 122.820 -0.589 0.000 1.972 310 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 310 A C 2.646 180.050 177.584 -0.300 0.000 1.169 310 A CA 1.605 53.183 52.037 -0.766 0.000 0.635 310 A CB -0.678 17.330 19.000 -1.654 0.000 0.810 310 A HN 0.452 nan 8.150 nan 0.000 0.446 311 A N -0.179 122.485 122.820 -0.260 0.000 1.873 311 A HA 0.246 4.566 4.320 -0.000 0.000 0.215 311 A C 2.361 179.891 177.584 -0.089 0.000 1.186 311 A CA 1.734 53.679 52.037 -0.154 0.000 0.616 311 A CB -0.898 18.015 19.000 -0.144 0.000 0.823 311 A HN 1.091 nan 8.150 nan 0.000 0.442 312 A N -1.397 121.371 122.820 -0.087 0.000 2.239 312 A HA 0.315 4.635 4.320 -0.000 0.000 0.209 312 A C 1.806 179.393 177.584 0.006 0.000 1.171 312 A CA 0.798 52.804 52.037 -0.050 0.000 0.768 312 A CB -0.227 18.721 19.000 -0.087 0.000 0.790 312 A HN 0.427 nan 8.150 nan 0.000 0.478 313 L N -2.098 119.149 121.223 0.041 0.000 2.526 313 L HA 0.335 4.675 4.340 -0.000 0.000 0.210 313 L C 1.086 178.010 176.870 0.089 0.000 1.048 313 L CA 1.276 56.177 54.840 0.101 0.000 0.852 313 L CB -0.442 41.745 42.059 0.213 0.000 1.128 313 L HN 0.566 nan 8.230 nan 0.000 0.482 314 G N 0.547 109.390 108.800 0.072 0.000 2.697 314 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.686 314 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.686 314 G C -0.195 174.779 174.900 0.124 0.000 1.179 314 G CA -0.229 44.910 45.100 0.065 0.000 0.765 314 G HN 0.117 nan 8.290 nan 0.000 0.649 315 D N -0.007 120.456 120.400 0.106 0.000 2.158 315 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 315 D C 1.883 178.287 176.300 0.174 0.000 0.995 315 D CA 1.754 55.852 54.000 0.164 0.000 0.846 315 D CB -0.048 40.815 40.800 0.105 0.000 0.941 315 D HN 0.631 nan 8.370 nan 0.000 0.456 316 D N -0.265 120.203 120.400 0.113 0.000 2.097 316 D HA -0.072 4.568 4.640 -0.000 0.000 0.195 316 D C 2.062 178.414 176.300 0.086 0.000 0.989 316 D CA 0.934 54.984 54.000 0.084 0.000 0.827 316 D CB 0.257 41.091 40.800 0.057 0.000 0.966 316 D HN 0.016 nan 8.370 nan 0.000 0.456 317 R N -0.437 120.129 120.500 0.109 0.000 2.073 317 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 317 R C 2.352 178.729 176.300 0.129 0.000 1.120 317 R CA 1.012 57.173 56.100 0.102 0.000 0.967 317 R CB -0.589 29.777 30.300 0.110 0.000 0.862 317 R HN 0.472 nan 8.270 nan 0.000 0.436 318 W N 2.964 124.276 121.300 0.020 0.000 2.335 318 W HA -0.264 4.396 4.660 -0.000 0.000 0.311 318 W C 2.004 178.526 176.519 0.005 0.000 1.213 318 W CA 1.577 58.931 57.345 0.016 0.000 1.274 318 W CB -0.251 29.220 29.460 0.017 0.000 1.148 318 W HN 0.050 nan 8.180 nan 0.000 0.498 319 R N 0.813 121.301 120.500 -0.021 0.000 2.083 319 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 319 R C 1.733 177.922 176.300 -0.186 0.000 1.137 319 R CA 2.360 58.377 56.100 -0.139 0.000 0.951 319 R CB -0.991 29.312 30.300 0.005 0.000 0.851 319 R HN 0.047 nan 8.270 nan 0.000 0.434 320 D N 0.814 121.153 120.400 -0.101 0.000 2.117 320 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 320 D C 1.929 178.148 176.300 -0.135 0.000 0.987 320 D CA 0.870 54.818 54.000 -0.087 0.000 0.829 320 D CB -0.191 40.588 40.800 -0.034 0.000 0.961 320 D HN 0.200 nan 8.370 nan 0.000 0.460 321 L N 0.938 122.049 121.223 -0.187 0.000 2.083 321 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 321 L C 2.151 178.821 176.870 -0.333 0.000 1.083 321 L CA 1.270 55.977 54.840 -0.223 0.000 0.752 321 L CB -0.702 41.225 42.059 -0.221 0.000 0.899 321 L HN 0.023 nan 8.230 nan 0.000 0.433 322 L N -0.834 120.062 121.223 -0.545 0.000 2.056 322 L HA -0.223 4.117 4.340 -0.000 0.000 0.207 322 L C 1.999 178.749 176.870 -0.199 0.000 1.078 322 L CA 1.676 56.199 54.840 -0.529 0.000 0.749 322 L CB -0.502 41.159 42.059 -0.663 0.000 0.901 322 L HN 0.271 nan 8.230 nan 0.000 0.433 323 D N -0.619 119.693 120.400 -0.146 0.000 2.264 323 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 323 D C 1.850 178.147 176.300 -0.004 0.000 0.966 323 D CA 0.589 54.563 54.000 -0.044 0.000 0.864 323 D CB 0.002 40.776 40.800 -0.042 0.000 0.933 323 D HN 0.217 nan 8.370 nan 0.000 0.499 324 N N -0.297 118.388 118.700 -0.026 0.000 2.173 324 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 324 N C 1.682 177.214 175.510 0.036 0.000 1.025 324 N CA 0.806 53.851 53.050 -0.008 0.000 0.852 324 N CB -0.454 38.017 38.487 -0.027 0.000 0.998 324 N HN 0.342 nan 8.380 nan 0.000 0.427 325 H N 1.499 120.523 119.070 -0.077 0.000 2.319 325 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 325 H C 0.580 175.913 175.328 0.008 0.000 1.092 325 H CA 1.711 57.731 56.048 -0.047 0.000 1.302 325 H CB -0.233 29.491 29.762 -0.064 0.000 1.373 325 H HN 0.065 nan 8.280 nan 0.000 0.497 326 D N -0.173 120.499 120.400 0.452 0.000 2.104 326 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 326 D C 2.182 178.562 176.300 0.133 0.000 0.994 326 D CA 1.901 56.168 54.000 0.446 0.000 0.830 326 D CB -0.795 40.262 40.800 0.429 0.000 0.959 326 D HN 0.349 nan 8.370 nan 0.000 0.452 327 T N -0.031 114.571 114.554 0.080 0.000 2.833 327 T HA -0.044 4.306 4.350 -0.000 0.000 0.269 327 T C 1.987 176.675 174.700 -0.020 0.000 1.054 327 T CA 0.460 62.580 62.100 0.033 0.000 1.135 327 T CB -0.164 68.719 68.868 0.024 0.000 0.869 327 T HN 0.077 nan 8.240 nan 0.000 0.466 328 I N 0.140 120.662 120.570 -0.080 0.000 2.094 328 I HA -0.142 4.028 4.170 -0.000 0.000 0.234 328 I C 2.427 178.449 176.117 -0.158 0.000 1.063 328 I CA 0.904 62.126 61.300 -0.131 0.000 1.328 328 I CB -0.450 37.456 38.000 -0.156 0.000 1.058 328 I HN 0.047 nan 8.210 nan 0.000 0.400 329 V N 0.463 120.170 119.914 -0.345 0.000 2.250 329 V HA -0.426 3.694 4.120 -0.000 0.000 0.250 329 V C 2.630 178.431 176.094 -0.489 0.000 1.060 329 V CA 2.285 64.285 62.300 -0.500 0.000 1.030 329 V CB -0.801 30.502 31.823 -0.867 0.000 0.643 329 V HN 0.713 nan 8.190 nan 0.000 0.445 330 C N -0.273 118.698 119.300 -0.548 0.000 2.411 330 C HA -0.229 4.231 4.460 -0.000 0.000 0.279 330 C C 2.790 177.718 174.990 -0.104 0.000 1.288 330 C CA 1.504 60.321 59.018 -0.335 0.000 1.764 330 C CB -1.457 26.217 27.740 -0.110 0.000 1.974 330 C HN 0.795 nan 8.230 nan 0.000 0.498 331 H N 0.392 119.381 119.070 -0.134 0.000 2.326 331 H HA -0.056 4.500 4.556 -0.000 0.000 0.301 331 H C 2.068 177.395 175.328 -0.003 0.000 1.081 331 H CA 1.936 57.951 56.048 -0.055 0.000 1.334 331 H CB -0.235 29.500 29.762 -0.046 0.000 1.385 331 H HN 0.475 nan 8.280 nan 0.000 0.504 332 E N 0.982 121.306 120.200 0.206 0.000 2.031 332 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 332 E C 2.733 179.472 176.600 0.232 0.000 0.994 332 E CA 0.852 57.403 56.400 0.252 0.000 0.800 332 E CB -0.396 29.376 29.700 0.120 0.000 0.752 332 E HN 0.539 nan 8.360 nan 0.000 0.447 333 I N 1.346 121.964 120.570 0.079 0.000 2.113 333 I HA -0.370 3.800 4.170 -0.000 0.000 0.242 333 I C 2.642 178.812 176.117 0.089 0.000 1.064 333 I CA 1.567 62.936 61.300 0.115 0.000 1.320 333 I CB -0.340 37.632 38.000 -0.047 0.000 1.028 333 I HN 0.142 nan 8.210 nan 0.000 0.406 334 Q N -0.189 119.599 119.800 -0.021 0.000 2.170 334 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 334 Q C 2.387 178.358 176.000 -0.048 0.000 0.976 334 Q CA 1.131 56.897 55.803 -0.061 0.000 0.858 334 Q CB -0.174 28.502 28.738 -0.103 0.000 0.907 334 Q HN 0.402 nan 8.270 nan 0.000 0.433 335 R N 0.165 120.633 120.500 -0.053 0.000 2.080 335 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 335 R C 0.980 177.230 176.300 -0.084 0.000 1.137 335 R CA 1.153 57.180 56.100 -0.121 0.000 0.943 335 R CB -0.141 30.079 30.300 -0.132 0.000 0.846 335 R HN 0.209 nan 8.270 nan 0.000 0.431 336 F N 0.665 120.646 119.950 0.051 0.000 2.811 336 F HA 0.190 4.717 4.527 -0.000 0.000 0.292 336 F C 1.463 177.392 175.800 0.216 0.000 1.240 336 F CA 0.547 58.630 58.000 0.138 0.000 1.422 336 F CB -0.204 38.897 39.000 0.168 0.000 1.045 336 F HN 0.289 nan 8.300 nan 0.000 0.512 337 G N 0.199 109.108 108.800 0.182 0.000 2.200 337 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.267 337 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.267 337 G C 0.954 175.835 174.900 -0.032 0.000 0.993 337 G CA 0.102 45.254 45.100 0.087 0.000 0.701 337 G HN 0.816 nan 8.290 nan 0.000 0.524 338 G N -1.060 107.640 108.800 -0.167 0.000 2.667 338 G HA2 0.490 4.450 3.960 -0.000 0.000 0.250 338 G HA3 0.490 4.450 3.960 -0.000 0.000 0.250 338 G C 0.072 174.639 174.900 -0.554 0.000 1.212 338 G CA -0.057 44.421 45.100 -1.037 0.000 0.874 338 G HN 0.615 nan 8.290 nan 0.000 0.561 339 R N 0.050 120.198 120.500 -0.588 0.000 2.483 339 R HA 0.229 4.569 4.340 -0.000 0.000 0.303 339 R C -0.422 175.737 176.300 -0.236 0.000 0.987 339 R CA -0.548 55.375 56.100 -0.295 0.000 0.881 339 R CB 1.244 31.414 30.300 -0.216 0.000 1.177 339 R HN 0.686 nan 8.270 nan 0.000 0.451 340 E N 3.574 123.695 120.200 -0.133 0.000 2.417 340 E HA 0.058 4.408 4.350 -0.000 0.000 0.261 340 E C 0.109 176.676 176.600 -0.055 0.000 1.000 340 E CA -0.284 56.090 56.400 -0.042 0.000 0.919 340 E CB 0.687 30.418 29.700 0.051 0.000 0.955 340 E HN 0.423 nan 8.360 nan 0.000 0.455 341 V N 2.078 121.951 119.914 -0.067 0.000 6.113 341 V HA 0.248 4.368 4.120 -0.000 0.000 0.273 341 V C 0.184 176.245 176.094 -0.055 0.000 1.580 341 V CA -0.252 62.004 62.300 -0.072 0.000 0.634 341 V CB -0.463 31.308 31.823 -0.087 0.000 1.447 341 V HN 0.864 nan 8.190 nan 0.000 0.389 342 N N 0.236 118.906 118.700 -0.050 0.000 2.475 342 N HA 0.189 4.929 4.740 -0.000 0.000 0.267 342 N C -0.546 174.929 175.510 -0.058 0.000 1.169 342 N CA 0.083 53.109 53.050 -0.040 0.000 0.947 342 N CB 0.528 39.004 38.487 -0.018 0.000 1.061 342 N HN 0.617 nan 8.380 nan 0.000 0.466 343 T N 1.833 116.338 114.554 -0.081 0.000 2.853 343 T HA 0.468 4.818 4.350 -0.000 0.000 0.317 343 T C -0.037 174.543 174.700 -0.200 0.000 1.059 343 T CA -0.628 61.374 62.100 -0.164 0.000 0.954 343 T CB 0.524 69.248 68.868 -0.239 0.000 0.994 343 T HN 0.737 nan 8.240 nan 0.000 0.479 344 A N 3.350 126.095 122.820 -0.126 0.000 2.350 344 A HA 0.719 5.039 4.320 -0.000 0.000 0.293 344 A C 1.212 178.758 177.584 -0.063 0.000 1.231 344 A CA 0.261 52.258 52.037 -0.068 0.000 0.883 344 A CB -0.762 18.244 19.000 0.010 0.000 1.133 344 A HN 1.314 nan 8.150 nan 0.000 0.533 345 G N 2.540 111.302 108.800 -0.064 0.000 2.569 345 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.259 345 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.259 345 G C 0.106 174.973 174.900 -0.054 0.000 1.263 345 G CA 0.205 45.285 45.100 -0.033 0.000 0.928 345 G HN 1.377 nan 8.290 nan 0.000 0.572 346 D N 1.577 121.983 120.400 0.010 0.000 2.982 346 D HA 0.470 5.110 4.640 -0.000 0.000 0.238 346 D C 0.723 177.050 176.300 0.045 0.000 1.168 346 D CA 0.965 54.967 54.000 0.004 0.000 0.947 346 D CB -0.338 40.527 40.800 0.108 0.000 1.147 346 D HN 1.514 nan 8.370 nan 0.000 0.450 347 G N -0.787 108.035 108.800 0.036 0.000 2.488 347 G HA2 0.472 4.432 3.960 -0.000 0.000 0.301 347 G HA3 0.472 4.432 3.960 -0.000 0.000 0.301 347 G C -1.829 173.094 174.900 0.038 0.000 1.339 347 G CA -0.961 44.269 45.100 0.217 0.000 0.803 347 G HN 0.080 nan 8.290 nan 0.000 0.482 348 F N -1.413 118.595 119.950 0.097 0.000 2.640 348 F HA 0.835 5.362 4.527 -0.000 0.000 0.324 348 F C -0.014 175.738 175.800 -0.080 0.000 1.077 348 F CA -0.992 57.020 58.000 0.019 0.000 0.965 348 F CB 2.544 41.550 39.000 0.011 0.000 1.351 348 F HN 0.340 nan 8.300 nan 0.000 0.487 349 V N 1.005 120.936 119.914 0.029 0.000 2.733 349 V HA 0.873 4.993 4.120 -0.000 0.000 0.306 349 V C -1.129 174.871 176.094 -0.156 0.000 1.084 349 V CA -0.638 61.476 62.300 -0.310 0.000 0.905 349 V CB 1.643 33.185 31.823 -0.468 0.000 1.010 349 V HN 0.980 nan 8.190 nan 0.000 0.424 350 A N 2.961 125.678 122.820 -0.171 0.000 2.572 350 A HA 0.953 5.273 4.320 -0.000 0.000 0.295 350 A C -0.421 177.086 177.584 -0.128 0.000 1.072 350 A CA -0.338 51.612 52.037 -0.145 0.000 0.691 350 A CB 2.239 21.155 19.000 -0.140 0.000 1.291 350 A HN 0.963 nan 8.150 nan 0.000 0.404 351 T N -0.928 113.482 114.554 -0.240 0.000 2.829 351 T HA 0.786 5.136 4.350 -0.000 0.000 0.280 351 T C -0.883 173.634 174.700 -0.305 0.000 0.999 351 T CA -0.355 61.671 62.100 -0.124 0.000 0.983 351 T CB 0.577 69.399 68.868 -0.077 0.000 0.968 351 T HN 0.353 nan 8.240 nan 0.000 0.446 352 F N 1.217 121.165 119.950 -0.004 0.000 2.532 352 F HA 0.462 4.989 4.527 -0.000 0.000 0.321 352 F C 1.750 177.557 175.800 0.012 0.000 1.089 352 F CA -1.184 56.821 58.000 0.009 0.000 0.926 352 F CB 2.264 41.273 39.000 0.015 0.000 1.168 352 F HN 0.782 nan 8.300 nan 0.000 0.459 353 T N -3.041 111.619 114.554 0.177 0.000 3.148 353 T HA 0.061 4.411 4.350 -0.000 0.000 0.253 353 T C 0.495 175.267 174.700 0.120 0.000 1.134 353 T CA 0.296 62.462 62.100 0.110 0.000 1.051 353 T CB -0.074 68.835 68.868 0.067 0.000 0.959 353 T HN 0.376 nan 8.240 nan 0.000 0.525 354 S N 1.453 117.255 115.700 0.170 0.000 2.659 354 S HA 0.498 4.968 4.470 -0.000 0.000 0.312 354 S C -2.371 172.282 174.600 0.089 0.000 1.114 354 S CA -1.529 56.744 58.200 0.122 0.000 1.063 354 S CB 1.894 65.170 63.200 0.126 0.000 0.996 354 S HN -0.122 nan 8.310 nan 0.000 0.478 355 P HA -0.053 nan 4.420 nan 0.000 0.216 355 P C 1.428 178.713 177.300 -0.026 0.000 1.150 355 P CA 0.954 64.058 63.100 0.006 0.000 0.837 355 P CB 0.180 31.890 31.700 0.018 0.000 0.786 356 S N -0.710 115.019 115.700 0.048 0.000 2.356 356 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 356 S C 2.024 176.643 174.600 0.033 0.000 1.032 356 S CA 1.336 59.605 58.200 0.115 0.000 1.005 356 S CB -1.050 62.269 63.200 0.199 0.000 0.867 356 S HN 0.123 nan 8.310 nan 0.000 0.449 357 A N 1.756 124.591 122.820 0.026 0.000 1.865 357 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 357 A C 2.386 179.738 177.584 -0.388 0.000 1.191 357 A CA 2.015 54.066 52.037 0.025 0.000 0.623 357 A CB -1.366 17.737 19.000 0.172 0.000 0.826 357 A HN 0.554 nan 8.150 nan 0.000 0.444 358 A N -0.370 121.998 122.820 -0.753 0.000 1.948 358 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 358 A C 2.114 179.262 177.584 -0.727 0.000 1.177 358 A CA 1.774 53.000 52.037 -1.351 0.000 0.636 358 A CB -0.658 17.818 19.000 -0.872 0.000 0.815 358 A HN 0.551 nan 8.150 nan 0.000 0.449 359 I N -0.843 119.449 120.570 -0.463 0.000 2.500 359 I HA -0.170 4.000 4.170 -0.000 0.000 0.252 359 I C 2.872 178.724 176.117 -0.442 0.000 1.142 359 I CA 0.800 61.847 61.300 -0.422 0.000 1.451 359 I CB -0.261 37.425 38.000 -0.522 0.000 1.093 359 I HN 0.354 nan 8.210 nan 0.000 0.430 360 A N -0.175 122.423 122.820 -0.371 0.000 1.898 360 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 360 A C 2.513 179.656 177.584 -0.735 0.000 1.181 360 A CA 1.595 53.476 52.037 -0.260 0.000 0.620 360 A CB -1.221 17.859 19.000 0.134 0.000 0.819 360 A HN 0.579 nan 8.150 nan 0.000 0.442 361 C N -0.538 118.079 119.300 -1.139 0.000 2.436 361 C HA 0.030 4.490 4.460 -0.000 0.000 0.277 361 C C 3.166 177.752 174.990 -0.673 0.000 1.241 361 C CA 1.409 59.593 59.018 -1.390 0.000 1.721 361 C CB -1.307 25.911 27.740 -0.871 0.000 2.043 361 C HN 0.675 nan 8.230 nan 0.000 0.472 362 A N -0.333 122.204 122.820 -0.472 0.000 1.940 362 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 362 A C 1.845 179.300 177.584 -0.216 0.000 1.176 362 A CA 2.432 54.306 52.037 -0.270 0.000 0.631 362 A CB -0.967 17.910 19.000 -0.205 0.000 0.814 362 A HN 0.788 nan 8.150 nan 0.000 0.446 363 D N -0.981 119.273 120.400 -0.243 0.000 2.149 363 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 363 D C 1.515 177.739 176.300 -0.127 0.000 0.972 363 D CA 1.337 55.243 54.000 -0.157 0.000 0.835 363 D CB -0.091 40.625 40.800 -0.140 0.000 0.966 363 D HN 0.345 nan 8.370 nan 0.000 0.476 364 D N -0.596 119.697 120.400 -0.177 0.000 2.123 364 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 364 D C 2.067 178.317 176.300 -0.083 0.000 0.976 364 D CA 0.623 54.570 54.000 -0.089 0.000 0.831 364 D CB -0.049 40.720 40.800 -0.052 0.000 0.974 364 D HN 0.298 nan 8.370 nan 0.000 0.469 365 I N -0.203 120.283 120.570 -0.140 0.000 2.163 365 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 365 I C 2.320 178.386 176.117 -0.086 0.000 1.085 365 I CA 0.576 61.804 61.300 -0.119 0.000 1.347 365 I CB -0.164 37.746 38.000 -0.150 0.000 1.044 365 I HN -0.066 nan 8.210 nan 0.000 0.408 366 V N 0.654 120.524 119.914 -0.073 0.000 2.453 366 V HA -0.316 3.803 4.120 -0.000 0.000 0.252 366 V C 1.955 178.032 176.094 -0.029 0.000 1.068 366 V CA 1.964 64.240 62.300 -0.040 0.000 1.070 366 V CB -0.612 31.191 31.823 -0.035 0.000 0.664 366 V HN 0.444 nan 8.190 nan 0.000 0.461 367 D N -0.197 120.183 120.400 -0.033 0.000 2.201 367 D HA 0.035 4.675 4.640 -0.000 0.000 0.209 367 D C 2.225 178.512 176.300 -0.023 0.000 0.961 367 D CA 1.321 55.309 54.000 -0.020 0.000 0.861 367 D CB -0.033 40.759 40.800 -0.013 0.000 0.997 367 D HN 0.428 nan 8.370 nan 0.000 0.486 368 A N 1.070 123.870 122.820 -0.034 0.000 2.019 368 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 368 A C 2.345 179.897 177.584 -0.052 0.000 1.164 368 A CA 1.614 53.624 52.037 -0.044 0.000 0.644 368 A CB -0.464 18.504 19.000 -0.052 0.000 0.805 368 A HN 0.245 nan 8.150 nan 0.000 0.449 369 V N -3.756 116.127 119.914 -0.051 0.000 3.174 369 V HA 0.333 4.453 4.120 -0.000 0.000 0.254 369 V C 2.223 178.312 176.094 -0.007 0.000 1.120 369 V CA 1.194 63.473 62.300 -0.035 0.000 1.114 369 V CB -0.694 31.111 31.823 -0.029 0.000 0.756 369 V HN 0.419 nan 8.190 nan 0.000 0.467 370 A N 0.764 123.581 122.820 -0.005 0.000 2.121 370 A HA 0.285 4.605 4.320 -0.000 0.000 0.218 370 A C 2.270 179.857 177.584 0.005 0.000 1.154 370 A CA 1.529 53.570 52.037 0.006 0.000 0.679 370 A CB -0.696 18.308 19.000 0.007 0.000 0.795 370 A HN 1.029 nan 8.150 nan 0.000 0.458 371 A N -0.912 121.904 122.820 -0.006 0.000 2.206 371 A HA 0.290 4.610 4.320 -0.000 0.000 0.211 371 A C 1.682 179.263 177.584 -0.005 0.000 1.158 371 A CA 0.656 52.689 52.037 -0.007 0.000 0.761 371 A CB -0.308 18.682 19.000 -0.017 0.000 0.801 371 A HN 0.457 nan 8.150 nan 0.000 0.473 372 L N -2.034 119.188 121.223 -0.003 0.000 2.640 372 L HA 0.258 4.598 4.340 -0.000 0.000 0.230 372 L C 1.656 178.532 176.870 0.009 0.000 1.123 372 L CA 0.621 55.460 54.840 -0.002 0.000 0.900 372 L CB 0.287 42.342 42.059 -0.008 0.000 1.146 372 L HN 0.532 nan 8.230 nan 0.000 0.484 373 G N 1.307 110.118 108.800 0.018 0.000 2.194 373 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 373 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 373 G C 0.322 175.244 174.900 0.037 0.000 0.987 373 G CA 0.249 45.374 45.100 0.042 0.000 0.635 373 G HN 0.366 nan 8.290 nan 0.000 0.520 374 I N -1.872 118.689 120.570 -0.014 0.000 2.648 374 I HA 0.893 5.063 4.170 -0.000 0.000 0.304 374 I C -0.305 175.813 176.117 0.001 0.000 1.009 374 I CA -1.303 59.951 61.300 -0.078 0.000 1.114 374 I CB 1.762 39.663 38.000 -0.165 0.000 1.293 374 I HN 0.025 nan 8.210 nan 0.000 0.449 375 E N 3.073 123.288 120.200 0.024 0.000 2.202 375 E HA 0.593 4.943 4.350 -0.000 0.000 0.272 375 E C -1.234 175.409 176.600 0.072 0.000 0.951 375 E CA -0.913 55.518 56.400 0.052 0.000 0.813 375 E CB 3.211 32.951 29.700 0.065 0.000 1.151 375 E HN 0.482 nan 8.360 nan 0.000 0.398 376 V N 2.109 122.068 119.914 0.074 0.000 2.881 376 V HA 0.564 4.684 4.120 -0.000 0.000 0.316 376 V C -1.051 175.091 176.094 0.081 0.000 1.070 376 V CA -0.648 61.712 62.300 0.100 0.000 0.976 376 V CB 1.622 33.504 31.823 0.098 0.000 1.038 376 V HN 0.741 nan 8.190 nan 0.000 0.446 377 R N 5.470 126.027 120.500 0.096 0.000 2.562 377 R HA 0.762 5.102 4.340 -0.000 0.000 0.298 377 R C -1.560 174.795 176.300 0.093 0.000 0.961 377 R CA -0.748 55.400 56.100 0.080 0.000 0.881 377 R CB 1.616 31.961 30.300 0.076 0.000 1.159 377 R HN 0.619 nan 8.270 nan 0.000 0.450 378 I N 1.795 122.411 120.570 0.077 0.000 2.608 378 I HA 0.537 4.707 4.170 -0.000 0.000 0.295 378 I C -0.174 176.001 176.117 0.096 0.000 1.049 378 I CA -1.266 60.089 61.300 0.092 0.000 1.063 378 I CB 2.496 40.527 38.000 0.052 0.000 1.248 378 I HN 0.922 nan 8.210 nan 0.000 0.424 379 G N 6.279 115.167 108.800 0.147 0.000 2.590 379 G HA2 0.794 4.754 3.960 -0.000 0.000 0.310 379 G HA3 0.794 4.754 3.960 -0.000 0.000 0.310 379 G C -1.065 173.956 174.900 0.203 0.000 1.347 379 G CA -0.396 44.785 45.100 0.136 0.000 0.963 379 G HN 0.452 nan 8.290 nan 0.000 0.494 380 I N 0.800 121.461 120.570 0.152 0.000 2.689 380 I HA 0.554 4.724 4.170 -0.000 0.000 0.299 380 I C -0.631 175.604 176.117 0.196 0.000 1.059 380 I CA -0.974 60.427 61.300 0.168 0.000 1.055 380 I CB 2.792 40.833 38.000 0.070 0.000 1.243 380 I HN 0.651 nan 8.210 nan 0.000 0.425 381 H N 3.058 122.190 119.070 0.103 0.000 3.042 381 H HA 0.814 5.370 4.556 -0.000 0.000 0.346 381 H C -1.796 173.583 175.328 0.085 0.000 1.294 381 H CA -0.451 55.638 56.048 0.068 0.000 1.141 381 H CB 2.079 31.860 29.762 0.031 0.000 1.872 381 H HN 0.762 nan 8.280 nan 0.000 0.541 382 A N 1.717 124.107 122.820 -0.716 0.000 2.449 382 A HA 0.841 5.161 4.320 -0.000 0.000 0.302 382 A C -0.575 176.816 177.584 -0.322 0.000 1.048 382 A CA -0.009 51.837 52.037 -0.319 0.000 0.708 382 A CB 1.457 20.342 19.000 -0.192 0.000 1.274 382 A HN 1.222 nan 8.150 nan 0.000 0.410 383 G N 0.252 109.033 108.800 -0.030 0.000 2.356 383 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 383 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 383 G C -1.412 173.530 174.900 0.071 0.000 1.423 383 G CA -0.825 44.315 45.100 0.066 0.000 0.806 383 G HN 0.743 nan 8.290 nan 0.000 0.527 384 E N -0.966 119.276 120.200 0.069 0.000 2.366 384 E HA 0.497 4.847 4.350 -0.000 0.000 0.266 384 E C 0.061 176.692 176.600 0.050 0.000 1.051 384 E CA -0.361 56.069 56.400 0.050 0.000 0.884 384 E CB 2.031 31.756 29.700 0.041 0.000 1.006 384 E HN 0.871 nan 8.360 nan 0.000 0.417 385 V N -1.135 118.801 119.914 0.036 0.000 3.087 385 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 385 V C -0.843 175.259 176.094 0.014 0.000 1.187 385 V CA -1.223 61.093 62.300 0.027 0.000 0.999 385 V CB 2.148 33.994 31.823 0.038 0.000 1.049 385 V HN 0.430 nan 8.190 nan 0.000 0.431 386 E N 1.859 122.062 120.200 0.005 0.000 2.223 386 E HA 0.398 4.748 4.350 -0.000 0.000 0.282 386 E C -0.595 176.004 176.600 -0.001 0.000 1.046 386 E CA -0.190 56.210 56.400 0.001 0.000 0.857 386 E CB 1.687 31.385 29.700 -0.003 0.000 1.055 386 E HN 0.648 nan 8.360 nan 0.000 0.409 387 V N 5.187 125.098 119.914 -0.005 0.000 2.320 387 V HA 0.188 4.308 4.120 -0.000 0.000 0.265 387 V C 0.928 177.010 176.094 -0.020 0.000 1.048 387 V CA -0.488 61.804 62.300 -0.013 0.000 0.865 387 V CB 0.171 31.985 31.823 -0.015 0.000 1.043 387 V HN 0.463 nan 8.190 nan 0.000 0.474 388 R N 2.859 123.344 120.500 -0.024 0.000 4.624 388 R HA 0.092 4.432 4.340 -0.000 0.000 0.214 388 R C 0.605 176.870 176.300 -0.058 0.000 2.026 388 R CA -0.202 55.880 56.100 -0.031 0.000 1.676 388 R CB -0.253 30.032 30.300 -0.025 0.000 1.291 388 R HN 0.831 nan 8.270 nan 0.000 0.739 389 D N 1.005 121.372 120.400 -0.054 0.000 2.419 389 D HA 0.125 4.765 4.640 -0.000 0.000 0.236 389 D C -0.522 175.721 176.300 -0.097 0.000 1.165 389 D CA 0.367 54.322 54.000 -0.074 0.000 0.882 389 D CB 0.963 41.735 40.800 -0.048 0.000 1.201 389 D HN 0.265 nan 8.370 nan 0.000 0.443 390 A N 1.812 124.547 122.820 -0.143 0.000 2.608 390 A HA 0.321 4.641 4.320 -0.000 0.000 0.292 390 A C -0.078 177.447 177.584 -0.099 0.000 1.066 390 A CA -0.370 51.567 52.037 -0.167 0.000 0.676 390 A CB 1.292 20.002 19.000 -0.483 0.000 1.277 390 A HN 0.400 nan 8.150 nan 0.000 0.413 391 S N 1.778 117.521 115.700 0.072 0.000 3.048 391 S HA 0.295 4.764 4.470 -0.000 0.000 0.254 391 S C 0.120 174.848 174.600 0.212 0.000 1.084 391 S CA 0.647 58.913 58.200 0.111 0.000 1.195 391 S CB -1.165 62.102 63.200 0.112 0.000 0.870 391 S HN 1.497 nan 8.310 nan 0.000 0.483 392 H N -3.707 115.358 119.070 -0.009 0.000 2.967 392 H HA 0.143 4.699 4.556 -0.000 0.000 0.279 392 H C 0.236 175.558 175.328 -0.009 0.000 1.227 392 H CA -0.440 55.603 56.048 -0.008 0.000 1.549 392 H CB 0.066 29.825 29.762 -0.006 0.000 1.984 392 H HN 0.113 nan 8.280 nan 0.000 0.505 393 G N 2.634 111.392 108.800 -0.071 0.000 2.483 393 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.309 393 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.309 393 G C 0.621 175.403 174.900 -0.197 0.000 0.908 393 G CA 1.493 46.527 45.100 -0.109 0.000 0.943 393 G HN 1.232 nan 8.290 nan 0.000 0.511 394 T N -0.737 113.699 114.554 -0.196 0.000 2.800 394 T HA 0.252 4.602 4.350 -0.000 0.000 0.283 394 T C 0.391 175.023 174.700 -0.112 0.000 0.999 394 T CA 0.668 62.668 62.100 -0.166 0.000 1.176 394 T CB 0.443 69.242 68.868 -0.115 0.000 0.973 394 T HN 0.391 nan 8.240 nan 0.000 0.519 395 D N 2.693 123.035 120.400 -0.097 0.000 2.442 395 D HA 0.701 5.341 4.640 -0.000 0.000 0.254 395 D C -0.802 175.476 176.300 -0.037 0.000 1.069 395 D CA -0.501 53.464 54.000 -0.059 0.000 1.017 395 D CB 1.797 42.572 40.800 -0.043 0.000 1.172 395 D HN 0.452 nan 8.370 nan 0.000 0.561 396 V N -0.132 119.773 119.914 -0.016 0.000 3.078 396 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 396 V C -0.922 175.185 176.094 0.022 0.000 1.138 396 V CA -0.517 61.783 62.300 -0.000 0.000 1.007 396 V CB 1.782 33.606 31.823 0.002 0.000 1.045 396 V HN 0.793 nan 8.190 nan 0.000 0.432 397 A N 1.551 124.380 122.820 0.016 0.000 2.604 397 A HA 1.026 5.346 4.320 -0.000 0.000 0.295 397 A C -0.377 177.187 177.584 -0.033 0.000 1.067 397 A CA 0.042 52.083 52.037 0.007 0.000 0.683 397 A CB 1.937 20.944 19.000 0.011 0.000 1.281 397 A HN 2.240 nan 8.150 nan 0.000 0.407 398 G N -1.230 107.500 108.800 -0.116 0.000 2.350 398 G HA2 0.499 4.459 3.960 -0.000 0.000 0.304 398 G HA3 0.499 4.459 3.960 -0.000 0.000 0.304 398 G C 0.402 175.110 174.900 -0.320 0.000 1.421 398 G CA 0.407 45.415 45.100 -0.154 0.000 0.934 398 G HN 2.018 nan 8.290 nan 0.000 0.632 399 V N 0.544 120.294 119.914 -0.275 0.000 2.867 399 V HA 0.177 4.297 4.120 -0.000 0.000 0.260 399 V C 2.676 178.635 176.094 -0.225 0.000 1.099 399 V CA 3.096 65.205 62.300 -0.317 0.000 1.122 399 V CB -0.694 31.045 31.823 -0.141 0.000 0.708 399 V HN 1.942 nan 8.190 nan 0.000 0.490 400 A N -0.160 122.598 122.820 -0.103 0.000 1.933 400 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 400 A C 2.337 179.917 177.584 -0.007 0.000 1.175 400 A CA 2.153 54.183 52.037 -0.012 0.000 0.628 400 A CB -0.762 18.334 19.000 0.160 0.000 0.814 400 A HN 0.498 nan 8.150 nan 0.000 0.444 401 V N -0.144 119.792 119.914 0.036 0.000 2.295 401 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 401 V C 2.248 178.415 176.094 0.122 0.000 1.049 401 V CA 2.272 64.699 62.300 0.211 0.000 1.024 401 V CB -1.299 30.663 31.823 0.231 0.000 0.648 401 V HN 0.749 nan 8.190 nan 0.000 0.447 402 H N -0.766 118.233 119.070 -0.118 0.000 2.456 402 H HA -0.057 4.499 4.556 -0.000 0.000 0.296 402 H C 2.299 177.398 175.328 -0.383 0.000 1.079 402 H CA 1.336 57.249 56.048 -0.226 0.000 1.322 402 H CB 0.027 29.689 29.762 -0.166 0.000 1.388 402 H HN 0.375 nan 8.280 nan 0.000 0.538 403 I N 0.304 120.662 120.570 -0.353 0.000 2.286 403 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 403 I C 2.826 178.602 176.117 -0.568 0.000 1.104 403 I CA 0.886 61.800 61.300 -0.643 0.000 1.397 403 I CB -0.374 36.945 38.000 -1.134 0.000 1.072 403 I HN 0.271 nan 8.210 nan 0.000 0.417 404 G N 0.858 109.394 108.800 -0.441 0.000 2.480 404 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.216 404 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.216 404 G C 1.887 176.237 174.900 -0.918 0.000 1.200 404 G CA 0.975 45.864 45.100 -0.353 0.000 0.782 404 G HN 0.473 nan 8.290 nan 0.000 0.554 405 A N 0.319 122.114 122.820 -1.709 0.000 1.958 405 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 405 A C 2.404 179.645 177.584 -0.572 0.000 1.178 405 A CA 2.369 53.597 52.037 -1.349 0.000 0.642 405 A CB -0.425 18.063 19.000 -0.853 0.000 0.816 405 A HN 0.271 nan 8.150 nan 0.000 0.453 406 R N -0.327 119.899 120.500 -0.457 0.000 2.148 406 R HA -0.001 4.338 4.340 -0.000 0.000 0.227 406 R C 1.828 177.991 176.300 -0.228 0.000 1.103 406 R CA 1.476 57.400 56.100 -0.295 0.000 0.983 406 R CB -1.118 29.009 30.300 -0.288 0.000 0.874 406 R HN 0.353 nan 8.270 nan 0.000 0.451 407 V N -0.625 119.143 119.914 -0.243 0.000 2.488 407 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 407 V C 2.532 178.584 176.094 -0.070 0.000 1.046 407 V CA 1.514 63.739 62.300 -0.125 0.000 1.053 407 V CB -0.502 31.272 31.823 -0.082 0.000 0.679 407 V HN 0.467 nan 8.190 nan 0.000 0.458 408 C N 0.940 120.186 119.300 -0.089 0.000 2.413 408 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 408 C C 3.089 178.074 174.990 -0.009 0.000 1.236 408 C CA 1.109 60.125 59.018 -0.003 0.000 1.735 408 C CB -1.193 26.575 27.740 0.045 0.000 2.031 408 C HN 0.569 nan 8.230 nan 0.000 0.474 409 A N -0.216 122.572 122.820 -0.053 0.000 2.024 409 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 409 A C 2.096 179.667 177.584 -0.021 0.000 1.164 409 A CA 1.697 53.712 52.037 -0.036 0.000 0.643 409 A CB -0.581 18.379 19.000 -0.066 0.000 0.806 409 A HN 0.724 nan 8.150 nan 0.000 0.451 410 L N -1.028 120.179 121.223 -0.026 0.000 2.529 410 L HA 0.182 4.522 4.340 -0.000 0.000 0.223 410 L C 1.370 178.246 176.870 0.010 0.000 1.113 410 L CA -0.033 54.802 54.840 -0.009 0.000 0.861 410 L CB -0.241 41.809 42.059 -0.014 0.000 1.012 410 L HN 0.372 nan 8.230 nan 0.000 0.461 411 A N 0.443 123.274 122.820 0.018 0.000 2.440 411 A HA 0.477 4.797 4.320 -0.000 0.000 0.251 411 A C 0.724 178.329 177.584 0.036 0.000 1.089 411 A CA 0.230 52.287 52.037 0.033 0.000 0.779 411 A CB 0.107 19.133 19.000 0.043 0.000 1.022 411 A HN 0.237 nan 8.150 nan 0.000 0.492 412 G N 1.401 110.223 108.800 0.036 0.000 2.588 412 G HA2 0.515 4.475 3.960 -0.000 0.000 0.281 412 G HA3 0.515 4.475 3.960 -0.000 0.000 0.281 412 G C -2.771 172.154 174.900 0.043 0.000 1.236 412 G CA -1.445 43.678 45.100 0.037 0.000 0.969 412 G HN 0.542 nan 8.290 nan 0.000 0.504 413 P HA 0.154 nan 4.420 nan 0.000 0.264 413 P C 0.250 177.575 177.300 0.042 0.000 1.193 413 P CA 0.381 63.512 63.100 0.051 0.000 0.763 413 P CB 0.961 32.693 31.700 0.053 0.000 0.810 414 S N -0.011 115.714 115.700 0.042 0.000 3.521 414 S HA -0.250 4.220 4.470 -0.000 0.000 0.362 414 S C 0.258 174.871 174.600 0.021 0.000 1.044 414 S CA 1.287 59.504 58.200 0.028 0.000 1.091 414 S CB -1.568 61.647 63.200 0.024 0.000 0.908 414 S HN 0.787 nan 8.310 nan 0.000 0.473 415 E N -0.002 120.215 120.200 0.028 0.000 2.210 415 E HA 0.541 4.891 4.350 -0.000 0.000 0.266 415 E C -0.769 175.850 176.600 0.031 0.000 0.883 415 E CA -0.855 55.562 56.400 0.027 0.000 0.761 415 E CB 1.584 31.305 29.700 0.034 0.000 1.156 415 E HN 0.076 nan 8.360 nan 0.000 0.412 416 V N 5.650 125.580 119.914 0.026 0.000 2.318 416 V HA 0.248 4.368 4.120 -0.000 0.000 0.271 416 V C -0.344 175.793 176.094 0.072 0.000 1.030 416 V CA -0.602 61.718 62.300 0.033 0.000 0.844 416 V CB 0.677 32.499 31.823 -0.002 0.000 1.015 416 V HN 0.646 nan 8.190 nan 0.000 0.460 417 L N 7.140 128.408 121.223 0.073 0.000 2.322 417 L HA 0.821 5.161 4.340 -0.000 0.000 0.279 417 L C -0.211 176.710 176.870 0.084 0.000 1.036 417 L CA 0.095 54.985 54.840 0.083 0.000 0.807 417 L CB 1.896 43.990 42.059 0.058 0.000 1.226 417 L HN 0.556 nan 8.230 nan 0.000 0.433 418 V N 0.663 120.624 119.914 0.079 0.000 3.007 418 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 418 V C -0.302 175.812 176.094 0.033 0.000 1.120 418 V CA -0.473 61.854 62.300 0.044 0.000 0.980 418 V CB 1.621 33.433 31.823 -0.018 0.000 1.033 418 V HN 0.881 nan 8.190 nan 0.000 0.429 419 S N 1.548 117.303 115.700 0.092 0.000 2.576 419 S HA 0.245 4.715 4.470 -0.000 0.000 0.276 419 S C 1.443 176.075 174.600 0.054 0.000 1.339 419 S CA 0.141 58.444 58.200 0.173 0.000 1.039 419 S CB 1.098 64.558 63.200 0.434 0.000 0.902 419 S HN 1.989 nan 8.310 nan 0.000 0.516 420 S N 2.195 117.937 115.700 0.070 0.000 2.402 420 S HA -0.206 4.264 4.470 -0.000 0.000 0.233 420 S C 1.691 176.270 174.600 -0.036 0.000 1.030 420 S CA 1.727 59.914 58.200 -0.023 0.000 1.003 420 S CB -1.701 61.501 63.200 0.003 0.000 0.813 420 S HN 0.820 nan 8.310 nan 0.000 0.477 421 T N 2.459 117.046 114.554 0.056 0.000 2.635 421 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 421 T C 1.883 176.534 174.700 -0.082 0.000 1.040 421 T CA 1.701 63.809 62.100 0.013 0.000 1.156 421 T CB -0.827 68.082 68.868 0.068 0.000 0.863 421 T HN 0.320 nan 8.240 nan 0.000 0.430 422 V N 1.623 121.466 119.914 -0.117 0.000 2.343 422 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 422 V C 2.654 178.607 176.094 -0.236 0.000 1.051 422 V CA 1.922 64.127 62.300 -0.158 0.000 1.036 422 V CB -0.682 31.057 31.823 -0.140 0.000 0.654 422 V HN 0.411 nan 8.190 nan 0.000 0.451 423 R N 0.514 120.780 120.500 -0.390 0.000 2.082 423 R HA -0.209 4.131 4.340 -0.000 0.000 0.234 423 R C 2.034 178.221 176.300 -0.189 0.000 1.136 423 R CA 2.353 58.135 56.100 -0.531 0.000 0.935 423 R CB -0.659 29.277 30.300 -0.607 0.000 0.842 423 R HN 0.519 nan 8.270 nan 0.000 0.430 424 D N 0.863 121.192 120.400 -0.119 0.000 2.203 424 D HA -0.222 4.418 4.640 -0.000 0.000 0.199 424 D C 1.796 178.084 176.300 -0.020 0.000 0.997 424 D CA 1.587 55.558 54.000 -0.049 0.000 0.863 424 D CB -0.363 40.413 40.800 -0.041 0.000 0.928 424 D HN 0.543 nan 8.370 nan 0.000 0.458 425 I N -0.427 120.126 120.570 -0.028 0.000 3.728 425 I HA -0.059 4.111 4.170 -0.000 0.000 0.307 425 I C 1.376 177.508 176.117 0.024 0.000 1.276 425 I CA 0.363 61.659 61.300 -0.006 0.000 1.285 425 I CB 0.386 38.373 38.000 -0.022 0.000 1.038 425 I HN -0.101 nan 8.210 nan 0.000 0.445 426 V N -1.249 118.693 119.914 0.047 0.000 3.477 426 V HA 0.554 4.673 4.120 -0.000 0.000 0.297 426 V C 1.188 177.360 176.094 0.129 0.000 1.433 426 V CA 0.001 62.370 62.300 0.116 0.000 1.052 426 V CB -0.814 31.138 31.823 0.215 0.000 0.895 426 V HN 0.245 nan 8.190 nan 0.000 0.438 427 A N 1.054 123.928 122.820 0.089 0.000 2.567 427 A HA 0.463 4.783 4.320 -0.000 0.000 0.240 427 A C 1.632 179.254 177.584 0.065 0.000 1.053 427 A CA 1.160 53.249 52.037 0.085 0.000 0.755 427 A CB -0.778 18.251 19.000 0.049 0.000 0.978 427 A HN 2.102 nan 8.150 nan 0.000 0.507 428 G N 0.947 109.782 108.800 0.059 0.000 2.201 428 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.212 428 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.212 428 G C 0.547 175.460 174.900 0.022 0.000 0.994 428 G CA 0.778 45.898 45.100 0.034 0.000 0.644 428 G HN 2.155 nan 8.290 nan 0.000 0.508 429 S N -0.301 115.419 115.700 0.033 0.000 2.758 429 S HA 0.662 5.132 4.470 -0.000 0.000 0.292 429 S C 1.524 176.068 174.600 -0.093 0.000 1.131 429 S CA 0.313 58.496 58.200 -0.028 0.000 0.997 429 S CB 1.408 64.612 63.200 0.008 0.000 1.111 429 S HN 0.894 nan 8.310 nan 0.000 0.552 430 R N -0.257 120.099 120.500 -0.240 0.000 2.189 430 R HA 0.016 4.356 4.340 -0.000 0.000 0.223 430 R C 0.041 176.190 176.300 -0.252 0.000 1.092 430 R CA 0.566 56.520 56.100 -0.244 0.000 0.989 430 R CB -0.825 29.314 30.300 -0.268 0.000 0.876 430 R HN 0.660 nan 8.270 nan 0.000 0.457 431 H N 1.628 120.664 119.070 -0.055 0.000 2.815 431 H HA 0.264 4.820 4.556 -0.000 0.000 0.350 431 H C 0.056 175.244 175.328 -0.234 0.000 1.080 431 H CA 0.008 55.936 56.048 -0.200 0.000 1.433 431 H CB 0.599 30.231 29.762 -0.217 0.000 1.432 431 H HN 0.044 nan 8.280 nan 0.000 0.592 432 R N 2.108 122.416 120.500 -0.320 0.000 2.807 432 R HA 0.503 4.843 4.340 -0.000 0.000 0.276 432 R C -0.848 175.148 176.300 -0.506 0.000 0.979 432 R CA -0.772 55.205 56.100 -0.204 0.000 0.928 432 R CB 1.485 31.737 30.300 -0.080 0.000 1.191 432 R HN 0.390 nan 8.270 nan 0.000 0.471 433 F N -0.640 119.333 119.950 0.039 0.000 2.629 433 F HA 0.699 5.226 4.527 -0.000 0.000 0.316 433 F C -0.107 175.708 175.800 0.025 0.000 1.081 433 F CA -1.123 56.894 58.000 0.029 0.000 0.954 433 F CB 1.836 40.853 39.000 0.028 0.000 1.337 433 F HN 0.527 nan 8.300 nan 0.000 0.474 434 A N 0.597 123.549 122.820 0.220 0.000 2.330 434 A HA 0.610 4.930 4.320 -0.000 0.000 0.327 434 A C -0.908 176.749 177.584 0.121 0.000 1.155 434 A CA -0.602 51.513 52.037 0.129 0.000 0.803 434 A CB 1.046 20.096 19.000 0.083 0.000 1.208 434 A HN 0.779 nan 8.150 nan 0.000 0.477 435 E N 1.259 121.510 120.200 0.085 0.000 2.167 435 E HA 0.240 4.590 4.350 -0.000 0.000 0.284 435 E C 0.674 177.305 176.600 0.052 0.000 1.016 435 E CA -0.426 56.011 56.400 0.063 0.000 0.817 435 E CB 0.698 30.425 29.700 0.045 0.000 1.080 435 E HN 0.670 nan 8.360 nan 0.000 0.397 436 R N 2.485 123.016 120.500 0.052 0.000 2.075 436 R HA 0.110 4.450 4.340 -0.000 0.000 0.226 436 R C 0.897 177.219 176.300 0.037 0.000 1.114 436 R CA 0.851 56.978 56.100 0.044 0.000 0.972 436 R CB 0.184 30.512 30.300 0.047 0.000 0.869 436 R HN 0.751 nan 8.270 nan 0.000 0.437 437 G N 0.662 109.484 108.800 0.038 0.000 2.270 437 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.268 437 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.268 437 G C -1.686 173.238 174.900 0.039 0.000 1.312 437 G CA -0.829 44.290 45.100 0.031 0.000 1.050 437 G HN 0.213 nan 8.290 nan 0.000 0.474 438 E N 0.969 121.190 120.200 0.034 0.000 2.130 438 E HA 0.446 4.796 4.350 -0.000 0.000 0.284 438 E C -0.890 175.743 176.600 0.055 0.000 1.018 438 E CA -0.543 55.884 56.400 0.045 0.000 0.817 438 E CB 1.440 31.155 29.700 0.026 0.000 1.078 438 E HN 0.336 nan 8.360 nan 0.000 0.396 439 Q N 2.806 122.654 119.800 0.081 0.000 2.788 439 Q HA 0.093 4.433 4.340 -0.000 0.000 0.278 439 Q C -0.837 175.218 176.000 0.092 0.000 1.126 439 Q CA -0.473 55.372 55.803 0.070 0.000 1.017 439 Q CB 0.417 29.189 28.738 0.056 0.000 1.219 439 Q HN 0.585 nan 8.270 nan 0.000 0.503 440 E N 0.339 120.592 120.200 0.090 0.000 3.131 440 E HA -0.049 4.301 4.350 -0.000 0.000 0.258 440 E C -0.733 175.918 176.600 0.085 0.000 0.901 440 E CA 0.411 56.875 56.400 0.107 0.000 0.964 440 E CB -0.021 29.720 29.700 0.067 0.000 0.903 440 E HN 0.148 nan 8.360 nan 0.000 0.537 441 L N 3.401 124.692 121.223 0.114 0.000 2.325 441 L HA 0.187 4.527 4.340 -0.000 0.000 0.279 441 L C 0.255 177.126 176.870 0.000 0.000 1.054 441 L CA -0.702 54.140 54.840 0.003 0.000 0.804 441 L CB 1.195 43.170 42.059 -0.139 0.000 1.200 441 L HN 0.561 nan 8.230 nan 0.000 0.436 442 K N 2.016 122.395 120.400 -0.034 0.000 2.290 442 K HA -0.174 4.146 4.320 -0.000 0.000 0.237 442 K C 0.990 177.587 176.600 -0.005 0.000 1.358 442 K CA 0.705 56.975 56.287 -0.028 0.000 1.371 442 K CB -1.712 30.754 32.500 -0.057 0.000 0.826 442 K HN 0.928 nan 8.250 nan 0.000 0.512 443 G N 1.087 109.898 108.800 0.019 0.000 2.219 443 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.271 443 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.271 443 G C 0.364 175.297 174.900 0.055 0.000 0.991 443 G CA 0.365 45.485 45.100 0.033 0.000 0.685 443 G HN 0.513 nan 8.290 nan 0.000 0.531 444 V N 0.761 120.716 119.914 0.069 0.000 2.637 444 V HA 0.280 4.400 4.120 -0.000 0.000 0.296 444 V C -1.166 175.062 176.094 0.223 0.000 1.046 444 V CA -1.367 61.000 62.300 0.112 0.000 1.066 444 V CB 0.802 32.651 31.823 0.043 0.000 0.968 444 V HN 0.075 nan 8.190 nan 0.000 0.483 445 P HA 0.148 nan 4.420 nan 0.000 0.253 445 P C 0.755 178.191 177.300 0.227 0.000 1.170 445 P CA 2.055 65.264 63.100 0.182 0.000 0.806 445 P CB -0.255 31.526 31.700 0.136 0.000 0.775 446 G N 4.145 113.007 108.800 0.104 0.000 2.641 446 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 446 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 446 G C -0.252 174.494 174.900 -0.256 0.000 1.315 446 G CA -0.826 44.236 45.100 -0.063 0.000 0.907 446 G HN 0.558 nan 8.290 nan 0.000 0.572 447 R N -0.163 120.098 120.500 -0.398 0.000 4.314 447 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 447 R C -0.579 175.328 176.300 -0.655 0.000 0.670 447 R CA 1.074 56.917 56.100 -0.427 0.000 0.943 447 R CB -0.877 29.208 30.300 -0.358 0.000 0.942 447 R HN 0.366 nan 8.270 nan 0.000 0.334 448 W N 3.549 124.845 121.300 -0.007 0.000 2.406 448 W HA 0.318 4.979 4.660 0.000 0.000 0.308 448 W C 0.348 176.864 176.519 -0.005 0.000 0.965 448 W CA -0.781 56.561 57.345 -0.005 0.000 1.589 448 W CB 0.571 30.020 29.460 -0.019 0.000 1.417 448 W HN 0.088 nan 8.180 nan 0.000 0.415 449 R N 2.222 122.797 120.500 0.124 0.000 2.539 449 R HA 0.574 4.914 4.340 -0.000 0.000 0.275 449 R C -0.186 176.182 176.300 0.112 0.000 1.077 449 R CA -0.480 55.671 56.100 0.085 0.000 1.097 449 R CB 0.937 31.252 30.300 0.026 0.000 1.018 449 R HN 0.352 nan 8.270 nan 0.000 0.483 450 L N 1.670 122.944 121.223 0.084 0.000 2.333 450 L HA 0.572 4.912 4.340 -0.000 0.000 0.269 450 L C -0.761 176.141 176.870 0.053 0.000 1.010 450 L CA -0.965 53.919 54.840 0.074 0.000 0.818 450 L CB 2.108 44.209 42.059 0.071 0.000 1.306 450 L HN 0.689 nan 8.230 nan 0.000 0.430 451 C N 1.463 120.789 119.300 0.045 0.000 2.551 451 C HA 0.495 4.955 4.460 -0.000 0.000 0.332 451 C C -0.035 175.045 174.990 0.150 0.000 1.139 451 C CA -1.019 58.038 59.018 0.066 0.000 1.328 451 C CB 1.272 28.997 27.740 -0.025 0.000 1.903 451 C HN 0.460 nan 8.230 nan 0.000 0.459 452 V N 3.802 123.828 119.914 0.187 0.000 2.546 452 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 452 V C 0.324 176.575 176.094 0.262 0.000 1.050 452 V CA -0.534 61.882 62.300 0.194 0.000 0.981 452 V CB 1.073 32.959 31.823 0.106 0.000 0.990 452 V HN 0.798 nan 8.190 nan 0.000 0.474 453 L N 6.108 127.445 121.223 0.190 0.000 2.361 453 L HA 0.321 4.661 4.340 -0.000 0.000 0.278 453 L C -0.082 176.714 176.870 -0.123 0.000 1.113 453 L CA 0.089 54.869 54.840 -0.100 0.000 0.849 453 L CB 1.050 43.026 42.059 -0.139 0.000 1.155 453 L HN 0.653 nan 8.230 nan 0.000 0.452 454 M N 6.559 126.045 119.600 -0.191 0.000 2.201 454 M HA 0.274 4.754 4.480 -0.000 0.000 0.345 454 M C 0.301 176.532 176.300 -0.114 0.000 1.352 454 M CA 0.016 55.253 55.300 -0.104 0.000 1.218 454 M CB -0.057 32.494 32.600 -0.080 0.000 1.512 454 M HN 0.524 nan 8.290 nan 0.000 0.447 455 R N 2.151 122.604 120.500 -0.077 0.000 2.637 455 R HA 0.443 4.783 4.340 -0.000 0.000 0.269 455 R C -0.092 176.185 176.300 -0.039 0.000 1.089 455 R CA -0.004 56.060 56.100 -0.060 0.000 1.177 455 R CB 0.667 30.939 30.300 -0.046 0.000 1.091 455 R HN 0.801 nan 8.270 nan 0.000 0.540 456 D N 0.000 120.383 120.400 -0.029 0.000 6.856 456 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 456 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 456 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 456 D HN 0.000 nan 8.370 nan 0.000 0.683