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_A 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 52.034 52.037 -0.005 0.000 0.836 291 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 292 E N -0.545 119.654 120.200 -0.001 0.000 2.408 292 E HA 0.536 4.886 4.350 -0.000 0.000 0.275 292 E C -1.072 175.531 176.600 0.004 0.000 0.935 292 E CA -1.119 55.282 56.400 0.002 0.000 0.775 292 E CB 2.252 31.954 29.700 0.002 0.000 1.277 292 E HN 0.520 nan 8.360 nan 0.000 0.455 293 R N 1.999 122.503 120.500 0.007 0.000 2.248 293 R HA 0.319 4.659 4.340 -0.000 0.000 0.328 293 R C -0.908 175.400 176.300 0.013 0.000 1.067 293 R CA 0.578 56.685 56.100 0.011 0.000 0.924 293 R CB 0.246 30.554 30.300 0.013 0.000 1.013 293 R HN 0.467 nan 8.270 nan 0.000 0.454 294 M N 4.380 123.990 119.600 0.015 0.000 2.530 294 M HA 0.349 4.829 4.480 -0.000 0.000 0.307 294 M C -0.811 175.503 176.300 0.025 0.000 1.161 294 M CA -1.009 54.301 55.300 0.017 0.000 0.903 294 M CB 2.206 34.813 32.600 0.012 0.000 1.711 294 M HN 0.356 nan 8.290 nan 0.000 0.451 295 L N 2.266 123.504 121.223 0.025 0.000 2.380 295 L HA 0.740 5.080 4.340 -0.000 0.000 0.273 295 L C -0.467 176.423 176.870 0.034 0.000 1.138 295 L CA 0.014 54.871 54.840 0.029 0.000 0.832 295 L CB 0.857 42.931 42.059 0.025 0.000 1.124 295 L HN 0.957 nan 8.230 nan 0.000 0.454 296 A N 2.821 125.667 122.820 0.042 0.000 2.612 296 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 296 A C -0.897 176.728 177.584 0.068 0.000 1.075 296 A CA -0.503 51.569 52.037 0.057 0.000 0.680 296 A CB 1.838 20.869 19.000 0.053 0.000 1.279 296 A HN 0.548 nan 8.150 nan 0.000 0.411 297 T N 1.882 116.499 114.554 0.105 0.000 2.758 297 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 297 T C -0.317 174.497 174.700 0.189 0.000 0.981 297 T CA 0.052 62.222 62.100 0.116 0.000 0.965 297 T CB 0.202 69.135 68.868 0.108 0.000 0.927 297 T HN 0.424 nan 8.240 nan 0.000 0.448 298 I N 3.570 124.252 120.570 0.186 0.000 2.378 298 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 298 I C -0.127 176.124 176.117 0.224 0.000 0.992 298 I CA -0.760 60.654 61.300 0.191 0.000 1.154 298 I CB 1.672 39.821 38.000 0.247 0.000 1.315 298 I HN 0.407 nan 8.210 nan 0.000 0.448 299 M N 6.283 125.967 119.600 0.139 0.000 2.294 299 M HA 0.538 5.018 4.480 -0.000 0.000 0.335 299 M C -1.865 174.419 176.300 -0.027 0.000 1.079 299 M CA -0.376 55.015 55.300 0.152 0.000 0.982 299 M CB 1.526 34.248 32.600 0.204 0.000 1.651 299 M HN 0.387 nan 8.290 nan 0.000 0.437 300 F N 2.168 122.183 119.950 0.109 0.000 2.467 300 F HA 0.495 5.022 4.527 -0.000 0.000 0.336 300 F C 0.257 176.123 175.800 0.111 0.000 1.123 300 F CA -0.495 57.569 58.000 0.107 0.000 0.964 300 F CB 2.207 41.249 39.000 0.070 0.000 1.136 300 F HN 0.518 nan 8.300 nan 0.000 0.447 301 T N -0.529 114.192 114.554 0.279 0.000 2.856 301 T HA 0.674 5.024 4.350 -0.000 0.000 0.283 301 T C -1.354 173.503 174.700 0.262 0.000 1.008 301 T CA -0.684 61.566 62.100 0.250 0.000 0.997 301 T CB 2.083 71.099 68.868 0.246 0.000 0.992 301 T HN 0.501 nan 8.240 nan 0.000 0.454 302 D N 1.518 122.049 120.400 0.218 0.000 2.990 302 D HA 0.398 5.038 4.640 -0.000 0.000 0.227 302 D C -0.573 175.831 176.300 0.174 0.000 1.249 302 D CA -0.622 53.491 54.000 0.189 0.000 0.891 302 D CB 1.447 42.330 40.800 0.140 0.000 1.647 302 D HN 0.685 nan 8.370 nan 0.000 0.530 303 I N 2.824 123.493 120.570 0.165 0.000 2.556 303 I HA 0.137 4.307 4.170 -0.000 0.000 0.284 303 I C 0.228 176.423 176.117 0.129 0.000 1.114 303 I CA -0.586 60.797 61.300 0.137 0.000 1.418 303 I CB 1.122 39.174 38.000 0.086 0.000 1.394 303 I HN 0.172 nan 8.210 nan 0.000 0.552 304 V N 6.128 126.113 119.914 0.119 0.000 2.508 304 V HA 0.201 4.321 4.120 -0.000 0.000 0.281 304 V C 1.108 177.317 176.094 0.190 0.000 1.041 304 V CA 0.350 62.726 62.300 0.125 0.000 1.016 304 V CB 0.761 32.649 31.823 0.109 0.000 0.984 304 V HN 1.125 nan 8.190 nan 0.000 0.478 305 G N 4.481 113.372 108.800 0.153 0.000 2.356 305 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.296 305 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.296 305 G C 1.042 176.086 174.900 0.239 0.000 1.022 305 G CA 0.755 45.949 45.100 0.158 0.000 0.961 305 G HN 1.163 nan 8.290 nan 0.000 0.510 306 S N -1.683 114.117 115.700 0.166 0.000 2.383 306 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 306 S C 2.094 176.596 174.600 -0.165 0.000 1.026 306 S CA 2.141 60.434 58.200 0.156 0.000 0.981 306 S CB -0.266 63.063 63.200 0.216 0.000 0.818 306 S HN 0.473 nan 8.310 nan 0.000 0.472 307 T N 2.050 116.528 114.554 -0.125 0.000 2.732 307 T HA -0.030 4.320 4.350 -0.000 0.000 0.261 307 T C 2.005 176.568 174.700 -0.229 0.000 1.040 307 T CA 1.672 63.637 62.100 -0.225 0.000 1.145 307 T CB -0.440 68.348 68.868 -0.132 0.000 0.866 307 T HN 0.418 nan 8.240 nan 0.000 0.427 308 Q N 0.390 120.109 119.800 -0.136 0.000 2.096 308 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 308 Q C 2.197 178.081 176.000 -0.192 0.000 0.982 308 Q CA 1.488 57.199 55.803 -0.153 0.000 0.850 308 Q CB -0.449 28.206 28.738 -0.138 0.000 0.901 308 Q HN 0.591 nan 8.270 nan 0.000 0.422 309 H N -0.379 118.605 119.070 -0.143 0.000 2.321 309 H HA -0.157 4.399 4.556 -0.000 0.000 0.295 309 H C 1.894 177.113 175.328 -0.182 0.000 1.102 309 H CA 1.744 57.749 56.048 -0.073 0.000 1.266 309 H CB -0.233 29.602 29.762 0.122 0.000 1.363 309 H HN 0.376 nan 8.280 nan 0.000 0.492 310 A N 0.760 123.245 122.820 -0.559 0.000 1.972 310 A HA -0.063 4.256 4.320 -0.000 0.000 0.219 310 A C 2.654 180.063 177.584 -0.292 0.000 1.169 310 A CA 1.614 53.209 52.037 -0.737 0.000 0.635 310 A CB -0.626 17.414 19.000 -1.600 0.000 0.810 310 A HN 0.465 nan 8.150 nan 0.000 0.446 311 A N -0.555 122.114 122.820 -0.251 0.000 1.970 311 A HA 0.352 4.672 4.320 -0.000 0.000 0.216 311 A C 2.228 179.760 177.584 -0.088 0.000 1.170 311 A CA 1.472 53.419 52.037 -0.150 0.000 0.645 311 A CB -0.600 18.314 19.000 -0.144 0.000 0.816 311 A HN 1.008 nan 8.150 nan 0.000 0.447 312 A N -1.384 121.386 122.820 -0.084 0.000 2.251 312 A HA 0.425 4.744 4.320 -0.000 0.000 0.209 312 A C 1.726 179.312 177.584 0.005 0.000 1.187 312 A CA 0.476 52.483 52.037 -0.050 0.000 0.823 312 A CB -0.142 18.805 19.000 -0.087 0.000 0.846 312 A HN 0.399 nan 8.150 nan 0.000 0.486 313 L N -1.981 119.266 121.223 0.040 0.000 2.547 313 L HA 0.349 4.689 4.340 -0.000 0.000 0.218 313 L C 1.078 178.002 176.870 0.091 0.000 1.048 313 L CA 1.323 56.223 54.840 0.101 0.000 0.859 313 L CB -0.254 41.932 42.059 0.212 0.000 1.128 313 L HN 0.554 nan 8.230 nan 0.000 0.483 314 G N 0.341 109.185 108.800 0.074 0.000 2.587 314 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 314 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 314 G C -0.332 174.643 174.900 0.125 0.000 1.236 314 G CA -0.241 44.900 45.100 0.068 0.000 0.820 314 G HN 0.076 nan 8.290 nan 0.000 0.645 315 D N -0.348 120.116 120.400 0.106 0.000 2.178 315 D HA -0.021 4.619 4.640 -0.000 0.000 0.202 315 D C 1.919 178.323 176.300 0.174 0.000 0.974 315 D CA 1.512 55.610 54.000 0.163 0.000 0.841 315 D CB -0.016 40.848 40.800 0.106 0.000 0.953 315 D HN 0.532 nan 8.370 nan 0.000 0.478 316 D N 0.087 120.555 120.400 0.113 0.000 2.097 316 D HA -0.070 4.570 4.640 -0.000 0.000 0.195 316 D C 2.007 178.359 176.300 0.087 0.000 0.989 316 D CA 0.983 55.033 54.000 0.084 0.000 0.827 316 D CB 0.238 41.072 40.800 0.058 0.000 0.966 316 D HN 0.017 nan 8.370 nan 0.000 0.456 317 R N -0.535 120.030 120.500 0.109 0.000 2.073 317 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 317 R C 2.385 178.762 176.300 0.129 0.000 1.120 317 R CA 0.948 57.108 56.100 0.101 0.000 0.967 317 R CB -0.601 29.763 30.300 0.108 0.000 0.862 317 R HN 0.447 nan 8.270 nan 0.000 0.436 318 W N 3.054 124.367 121.300 0.021 0.000 2.335 318 W HA -0.265 4.395 4.660 -0.000 0.000 0.311 318 W C 1.999 178.522 176.519 0.006 0.000 1.213 318 W CA 1.591 58.946 57.345 0.017 0.000 1.274 318 W CB -0.246 29.225 29.460 0.018 0.000 1.148 318 W HN 0.049 nan 8.180 nan 0.000 0.498 319 R N 0.767 121.259 120.500 -0.014 0.000 2.083 319 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 319 R C 1.728 177.917 176.300 -0.184 0.000 1.137 319 R CA 2.394 58.413 56.100 -0.134 0.000 0.951 319 R CB -0.973 29.333 30.300 0.009 0.000 0.851 319 R HN 0.011 nan 8.270 nan 0.000 0.434 320 D N 0.739 121.078 120.400 -0.101 0.000 2.117 320 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 320 D C 1.876 178.094 176.300 -0.136 0.000 0.987 320 D CA 0.828 54.776 54.000 -0.087 0.000 0.829 320 D CB -0.223 40.556 40.800 -0.035 0.000 0.961 320 D HN 0.191 nan 8.370 nan 0.000 0.460 321 L N 0.675 121.785 121.223 -0.189 0.000 2.083 321 L HA -0.090 4.250 4.340 -0.000 0.000 0.209 321 L C 2.090 178.759 176.870 -0.334 0.000 1.083 321 L CA 1.324 56.029 54.840 -0.225 0.000 0.752 321 L CB -0.671 41.254 42.059 -0.224 0.000 0.899 321 L HN 0.050 nan 8.230 nan 0.000 0.433 322 L N -0.803 120.091 121.223 -0.549 0.000 2.056 322 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 322 L C 2.004 178.759 176.870 -0.193 0.000 1.078 322 L CA 1.701 56.225 54.840 -0.526 0.000 0.749 322 L CB -0.509 41.156 42.059 -0.656 0.000 0.901 322 L HN 0.277 nan 8.230 nan 0.000 0.433 323 D N -0.639 119.675 120.400 -0.142 0.000 2.264 323 D HA -0.145 4.495 4.640 -0.000 0.000 0.208 323 D C 1.853 178.151 176.300 -0.003 0.000 0.966 323 D CA 0.580 54.555 54.000 -0.041 0.000 0.864 323 D CB 0.003 40.778 40.800 -0.040 0.000 0.933 323 D HN 0.215 nan 8.370 nan 0.000 0.499 324 N N -0.301 118.384 118.700 -0.026 0.000 2.173 324 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 324 N C 1.679 177.208 175.510 0.032 0.000 1.025 324 N CA 0.789 53.833 53.050 -0.010 0.000 0.852 324 N CB -0.438 38.032 38.487 -0.029 0.000 0.998 324 N HN 0.347 nan 8.380 nan 0.000 0.427 325 H N 1.508 120.531 119.070 -0.078 0.000 2.319 325 H HA -0.091 4.465 4.556 0.000 0.000 0.299 325 H C 0.555 175.886 175.328 0.006 0.000 1.092 325 H CA 1.728 57.747 56.048 -0.048 0.000 1.302 325 H CB -0.217 29.506 29.762 -0.066 0.000 1.373 325 H HN 0.065 nan 8.280 nan 0.000 0.497 326 D N -0.238 120.416 120.400 0.424 0.000 2.117 326 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 326 D C 2.161 178.535 176.300 0.123 0.000 0.987 326 D CA 1.757 56.011 54.000 0.423 0.000 0.829 326 D CB -0.717 40.343 40.800 0.433 0.000 0.961 326 D HN 0.353 nan 8.370 nan 0.000 0.460 327 T N -0.075 114.520 114.554 0.068 0.000 2.867 327 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 327 T C 1.976 176.661 174.700 -0.025 0.000 1.057 327 T CA 0.348 62.464 62.100 0.026 0.000 1.136 327 T CB -0.096 68.785 68.868 0.021 0.000 0.874 327 T HN 0.074 nan 8.240 nan 0.000 0.466 328 I N 0.213 120.731 120.570 -0.086 0.000 2.086 328 I HA -0.142 4.028 4.170 -0.000 0.000 0.233 328 I C 2.424 178.443 176.117 -0.162 0.000 1.060 328 I CA 0.932 62.152 61.300 -0.134 0.000 1.326 328 I CB -0.462 37.443 38.000 -0.158 0.000 1.067 328 I HN 0.047 nan 8.210 nan 0.000 0.398 329 V N 0.555 120.258 119.914 -0.352 0.000 2.250 329 V HA -0.427 3.693 4.120 -0.000 0.000 0.250 329 V C 2.648 178.444 176.094 -0.498 0.000 1.060 329 V CA 2.298 64.295 62.300 -0.506 0.000 1.030 329 V CB -0.810 30.489 31.823 -0.874 0.000 0.643 329 V HN 0.719 nan 8.190 nan 0.000 0.445 330 C N -0.244 118.717 119.300 -0.564 0.000 2.411 330 C HA -0.235 4.225 4.460 -0.000 0.000 0.279 330 C C 2.792 177.715 174.990 -0.111 0.000 1.288 330 C CA 1.538 60.349 59.018 -0.346 0.000 1.764 330 C CB -1.461 26.207 27.740 -0.121 0.000 1.974 330 C HN 0.796 nan 8.230 nan 0.000 0.498 331 H N 0.368 119.355 119.070 -0.139 0.000 2.326 331 H HA -0.057 4.499 4.556 -0.000 0.000 0.301 331 H C 2.072 177.397 175.328 -0.005 0.000 1.081 331 H CA 1.952 57.964 56.048 -0.059 0.000 1.334 331 H CB -0.235 29.498 29.762 -0.049 0.000 1.385 331 H HN 0.480 nan 8.280 nan 0.000 0.504 332 E N 0.972 121.289 120.200 0.195 0.000 2.031 332 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 332 E C 2.733 179.468 176.600 0.225 0.000 0.994 332 E CA 0.825 57.371 56.400 0.244 0.000 0.800 332 E CB -0.381 29.390 29.700 0.119 0.000 0.752 332 E HN 0.540 nan 8.360 nan 0.000 0.447 333 I N 1.342 121.955 120.570 0.073 0.000 2.118 333 I HA -0.368 3.802 4.170 -0.000 0.000 0.241 333 I C 2.635 178.801 176.117 0.082 0.000 1.070 333 I CA 1.554 62.918 61.300 0.107 0.000 1.327 333 I CB -0.330 37.636 38.000 -0.057 0.000 1.034 333 I HN 0.141 nan 8.210 nan 0.000 0.405 334 Q N -0.190 119.595 119.800 -0.025 0.000 2.170 334 Q HA -0.210 4.130 4.340 -0.000 0.000 0.203 334 Q C 2.386 178.357 176.000 -0.048 0.000 0.976 334 Q CA 1.118 56.884 55.803 -0.062 0.000 0.858 334 Q CB -0.169 28.508 28.738 -0.103 0.000 0.907 334 Q HN 0.402 nan 8.270 nan 0.000 0.433 335 R N 0.158 120.626 120.500 -0.054 0.000 2.080 335 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 335 R C 0.965 177.219 176.300 -0.078 0.000 1.137 335 R CA 1.148 57.175 56.100 -0.121 0.000 0.943 335 R CB -0.134 30.084 30.300 -0.137 0.000 0.846 335 R HN 0.208 nan 8.270 nan 0.000 0.431 336 F N 0.647 120.626 119.950 0.050 0.000 2.811 336 F HA 0.193 4.719 4.527 -0.000 0.000 0.292 336 F C 1.459 177.389 175.800 0.217 0.000 1.240 336 F CA 0.540 58.622 58.000 0.137 0.000 1.422 336 F CB -0.181 38.919 39.000 0.166 0.000 1.045 336 F HN 0.286 nan 8.300 nan 0.000 0.512 337 G N 0.193 109.105 108.800 0.186 0.000 2.200 337 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.267 337 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.267 337 G C 0.948 175.832 174.900 -0.027 0.000 0.993 337 G CA 0.101 45.255 45.100 0.090 0.000 0.701 337 G HN 0.816 nan 8.290 nan 0.000 0.524 338 G N -1.057 107.645 108.800 -0.164 0.000 2.634 338 G HA2 0.497 4.457 3.960 -0.000 0.000 0.255 338 G HA3 0.497 4.457 3.960 -0.000 0.000 0.255 338 G C 0.061 174.632 174.900 -0.548 0.000 1.205 338 G CA -0.058 44.427 45.100 -1.026 0.000 0.884 338 G HN 0.614 nan 8.290 nan 0.000 0.549 339 R N 0.021 120.173 120.500 -0.581 0.000 2.483 339 R HA 0.235 4.575 4.340 -0.000 0.000 0.303 339 R C -0.448 175.709 176.300 -0.238 0.000 0.987 339 R CA -0.558 55.365 56.100 -0.294 0.000 0.881 339 R CB 1.313 31.485 30.300 -0.214 0.000 1.177 339 R HN 0.682 nan 8.270 nan 0.000 0.451 340 E N 3.573 123.692 120.200 -0.134 0.000 2.417 340 E HA 0.070 4.420 4.350 -0.000 0.000 0.261 340 E C 0.088 176.654 176.600 -0.057 0.000 1.000 340 E CA -0.310 56.064 56.400 -0.045 0.000 0.919 340 E CB 0.700 30.430 29.700 0.049 0.000 0.955 340 E HN 0.425 nan 8.360 nan 0.000 0.455 341 V N 2.060 121.932 119.914 -0.069 0.000 6.113 341 V HA 0.253 4.373 4.120 -0.000 0.000 0.273 341 V C 0.178 176.238 176.094 -0.056 0.000 1.580 341 V CA -0.263 61.992 62.300 -0.074 0.000 0.634 341 V CB -0.476 31.293 31.823 -0.089 0.000 1.447 341 V HN 0.864 nan 8.190 nan 0.000 0.389 342 N N 0.246 118.916 118.700 -0.051 0.000 2.468 342 N HA 0.189 4.929 4.740 -0.000 0.000 0.265 342 N C -0.548 174.927 175.510 -0.058 0.000 1.199 342 N CA 0.092 53.118 53.050 -0.040 0.000 0.928 342 N CB 0.536 39.012 38.487 -0.018 0.000 1.059 342 N HN 0.617 nan 8.380 nan 0.000 0.467 343 T N 1.844 116.350 114.554 -0.081 0.000 2.853 343 T HA 0.462 4.812 4.350 -0.000 0.000 0.317 343 T C -0.015 174.565 174.700 -0.199 0.000 1.059 343 T CA -0.627 61.374 62.100 -0.164 0.000 0.954 343 T CB 0.535 69.260 68.868 -0.238 0.000 0.994 343 T HN 0.738 nan 8.240 nan 0.000 0.479 344 A N 3.395 126.140 122.820 -0.124 0.000 2.350 344 A HA 0.694 5.014 4.320 -0.000 0.000 0.293 344 A C 1.248 178.795 177.584 -0.061 0.000 1.231 344 A CA 0.276 52.274 52.037 -0.064 0.000 0.883 344 A CB -0.860 18.149 19.000 0.015 0.000 1.133 344 A HN 1.312 nan 8.150 nan 0.000 0.533 345 G N 2.594 111.357 108.800 -0.063 0.000 2.575 345 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 345 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 345 G C 0.138 175.007 174.900 -0.051 0.000 1.264 345 G CA 0.229 45.310 45.100 -0.031 0.000 0.935 345 G HN 1.364 nan 8.290 nan 0.000 0.568 346 D N 1.650 122.057 120.400 0.013 0.000 2.982 346 D HA 0.468 5.108 4.640 -0.000 0.000 0.238 346 D C 0.726 177.055 176.300 0.047 0.000 1.168 346 D CA 0.985 54.990 54.000 0.008 0.000 0.947 346 D CB -0.353 40.513 40.800 0.109 0.000 1.147 346 D HN 1.501 nan 8.370 nan 0.000 0.450 347 G N -0.821 108.003 108.800 0.041 0.000 2.488 347 G HA2 0.474 4.434 3.960 -0.000 0.000 0.301 347 G HA3 0.474 4.434 3.960 -0.000 0.000 0.301 347 G C -1.831 173.091 174.900 0.037 0.000 1.339 347 G CA -0.961 44.270 45.100 0.219 0.000 0.803 347 G HN 0.078 nan 8.290 nan 0.000 0.482 348 F N -1.354 118.654 119.950 0.097 0.000 2.640 348 F HA 0.822 5.349 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 -0.934 57.076 58.000 0.018 0.000 0.965 348 F CB 2.592 41.597 39.000 0.007 0.000 1.351 348 F HN 0.331 nan 8.300 nan 0.000 0.487 349 V N 0.971 120.901 119.914 0.027 0.000 2.733 349 V HA 0.889 5.008 4.120 -0.000 0.000 0.306 349 V C -1.006 174.992 176.094 -0.161 0.000 1.084 349 V CA -0.794 61.320 62.300 -0.311 0.000 0.905 349 V CB 1.461 33.001 31.823 -0.472 0.000 1.010 349 V HN 0.987 nan 8.190 nan 0.000 0.424 350 A N 2.653 125.365 122.820 -0.179 0.000 2.572 350 A HA 0.961 5.281 4.320 -0.000 0.000 0.295 350 A C -0.397 177.106 177.584 -0.136 0.000 1.072 350 A CA -0.340 51.605 52.037 -0.154 0.000 0.691 350 A CB 2.220 21.126 19.000 -0.157 0.000 1.291 350 A HN 1.023 nan 8.150 nan 0.000 0.404 351 T N -0.954 113.456 114.554 -0.240 0.000 2.823 351 T HA 0.790 5.140 4.350 -0.000 0.000 0.279 351 T C -0.883 173.636 174.700 -0.302 0.000 0.998 351 T CA -0.359 61.665 62.100 -0.126 0.000 0.994 351 T CB 0.572 69.394 68.868 -0.076 0.000 0.960 351 T HN 0.365 nan 8.240 nan 0.000 0.448 352 F N 1.203 121.150 119.950 -0.005 0.000 2.532 352 F HA 0.462 4.989 4.527 -0.000 0.000 0.321 352 F C 1.747 177.554 175.800 0.011 0.000 1.089 352 F CA -1.170 56.834 58.000 0.008 0.000 0.926 352 F CB 2.287 41.295 39.000 0.014 0.000 1.168 352 F HN 0.785 nan 8.300 nan 0.000 0.459 353 T N -3.042 111.620 114.554 0.179 0.000 3.148 353 T HA 0.063 4.413 4.350 -0.000 0.000 0.253 353 T C 0.490 175.262 174.700 0.120 0.000 1.134 353 T CA 0.290 62.457 62.100 0.112 0.000 1.051 353 T CB -0.072 68.838 68.868 0.069 0.000 0.959 353 T HN 0.374 nan 8.240 nan 0.000 0.525 354 S N 1.448 117.249 115.700 0.169 0.000 2.707 354 S HA 0.499 4.969 4.470 -0.000 0.000 0.303 354 S C -2.377 172.273 174.600 0.084 0.000 1.132 354 S CA -1.526 56.745 58.200 0.119 0.000 1.046 354 S CB 1.898 65.172 63.200 0.123 0.000 1.004 354 S HN -0.121 nan 8.310 nan 0.000 0.483 355 P HA -0.048 nan 4.420 nan 0.000 0.216 355 P C 1.417 178.698 177.300 -0.032 0.000 1.150 355 P CA 0.930 64.031 63.100 0.002 0.000 0.837 355 P CB 0.186 31.895 31.700 0.015 0.000 0.786 356 S N -0.728 114.997 115.700 0.041 0.000 2.355 356 S HA -0.124 4.346 4.470 -0.000 0.000 0.222 356 S C 2.021 176.636 174.600 0.025 0.000 1.031 356 S CA 1.317 59.582 58.200 0.107 0.000 0.993 356 S CB -1.023 62.294 63.200 0.195 0.000 0.859 356 S HN 0.120 nan 8.310 nan 0.000 0.453 357 A N 1.716 124.546 122.820 0.017 0.000 1.865 357 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 357 A C 2.380 179.721 177.584 -0.406 0.000 1.191 357 A CA 1.969 54.015 52.037 0.014 0.000 0.623 357 A CB -1.335 17.762 19.000 0.162 0.000 0.826 357 A HN 0.549 nan 8.150 nan 0.000 0.444 358 A N -0.337 122.018 122.820 -0.774 0.000 1.948 358 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 358 A C 2.112 179.257 177.584 -0.732 0.000 1.177 358 A CA 1.754 52.967 52.037 -1.373 0.000 0.636 358 A CB -0.650 17.825 19.000 -0.876 0.000 0.815 358 A HN 0.546 nan 8.150 nan 0.000 0.449 359 I N -0.817 119.472 120.570 -0.468 0.000 2.500 359 I HA -0.172 3.997 4.170 -0.000 0.000 0.252 359 I C 2.875 178.726 176.117 -0.442 0.000 1.142 359 I CA 0.802 61.847 61.300 -0.423 0.000 1.451 359 I CB -0.257 37.427 38.000 -0.526 0.000 1.093 359 I HN 0.353 nan 8.210 nan 0.000 0.430 360 A N -0.185 122.410 122.820 -0.374 0.000 1.898 360 A HA -0.247 4.072 4.320 -0.000 0.000 0.216 360 A C 2.513 179.655 177.584 -0.737 0.000 1.181 360 A CA 1.609 53.490 52.037 -0.261 0.000 0.620 360 A CB -1.227 17.852 19.000 0.131 0.000 0.819 360 A HN 0.580 nan 8.150 nan 0.000 0.442 361 C N -0.553 118.061 119.300 -1.142 0.000 2.436 361 C HA 0.033 4.493 4.460 -0.000 0.000 0.277 361 C C 3.169 177.757 174.990 -0.671 0.000 1.241 361 C CA 1.404 59.587 59.018 -1.393 0.000 1.721 361 C CB -1.304 25.917 27.740 -0.866 0.000 2.043 361 C HN 0.674 nan 8.230 nan 0.000 0.472 362 A N -0.337 122.202 122.820 -0.468 0.000 1.940 362 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 362 A C 1.843 179.300 177.584 -0.213 0.000 1.176 362 A CA 2.424 54.302 52.037 -0.266 0.000 0.631 362 A CB -0.962 17.918 19.000 -0.201 0.000 0.814 362 A HN 0.788 nan 8.150 nan 0.000 0.446 363 D N -0.942 119.314 120.400 -0.240 0.000 2.149 363 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 363 D C 1.475 177.701 176.300 -0.124 0.000 0.972 363 D CA 1.387 55.294 54.000 -0.155 0.000 0.835 363 D CB -0.110 40.608 40.800 -0.138 0.000 0.966 363 D HN 0.392 nan 8.370 nan 0.000 0.476 364 D N -0.731 119.565 120.400 -0.174 0.000 2.123 364 D HA -0.044 4.595 4.640 -0.000 0.000 0.200 364 D C 2.023 178.276 176.300 -0.079 0.000 0.976 364 D CA 0.688 54.637 54.000 -0.085 0.000 0.831 364 D CB 0.026 40.799 40.800 -0.045 0.000 0.974 364 D HN 0.279 nan 8.370 nan 0.000 0.469 365 I N -0.201 120.288 120.570 -0.135 0.000 2.163 365 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 365 I C 2.254 178.322 176.117 -0.081 0.000 1.085 365 I CA 0.585 61.816 61.300 -0.114 0.000 1.347 365 I CB -0.187 37.727 38.000 -0.144 0.000 1.044 365 I HN -0.052 nan 8.210 nan 0.000 0.408 366 V N 0.680 120.553 119.914 -0.069 0.000 2.453 366 V HA -0.320 3.800 4.120 -0.000 0.000 0.252 366 V C 1.958 178.036 176.094 -0.027 0.000 1.068 366 V CA 1.975 64.253 62.300 -0.037 0.000 1.070 366 V CB -0.614 31.190 31.823 -0.032 0.000 0.664 366 V HN 0.446 nan 8.190 nan 0.000 0.461 367 D N -0.236 120.146 120.400 -0.031 0.000 2.201 367 D HA 0.037 4.677 4.640 -0.000 0.000 0.209 367 D C 2.222 178.510 176.300 -0.020 0.000 0.961 367 D CA 1.317 55.306 54.000 -0.018 0.000 0.861 367 D CB -0.026 40.767 40.800 -0.011 0.000 0.997 367 D HN 0.430 nan 8.370 nan 0.000 0.486 368 A N 1.067 123.869 122.820 -0.031 0.000 2.019 368 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 368 A C 2.346 179.900 177.584 -0.049 0.000 1.164 368 A CA 1.596 53.608 52.037 -0.041 0.000 0.644 368 A CB -0.461 18.510 19.000 -0.049 0.000 0.805 368 A HN 0.244 nan 8.150 nan 0.000 0.449 369 V N -3.720 116.166 119.914 -0.047 0.000 3.174 369 V HA 0.324 4.444 4.120 -0.000 0.000 0.254 369 V C 2.231 178.322 176.094 -0.005 0.000 1.120 369 V CA 1.204 63.486 62.300 -0.030 0.000 1.114 369 V CB -0.712 31.100 31.823 -0.019 0.000 0.756 369 V HN 0.418 nan 8.190 nan 0.000 0.467 370 A N 0.762 123.580 122.820 -0.003 0.000 2.121 370 A HA 0.284 4.604 4.320 -0.000 0.000 0.218 370 A C 2.266 179.853 177.584 0.005 0.000 1.154 370 A CA 1.528 53.570 52.037 0.008 0.000 0.679 370 A CB -0.702 18.303 19.000 0.008 0.000 0.795 370 A HN 1.032 nan 8.150 nan 0.000 0.458 371 A N -0.917 121.901 122.820 -0.005 0.000 2.206 371 A HA 0.299 4.619 4.320 -0.000 0.000 0.211 371 A C 1.673 179.255 177.584 -0.004 0.000 1.158 371 A CA 0.645 52.678 52.037 -0.006 0.000 0.761 371 A CB -0.309 18.681 19.000 -0.016 0.000 0.801 371 A HN 0.458 nan 8.150 nan 0.000 0.473 372 L N -2.077 119.144 121.223 -0.003 0.000 2.640 372 L HA 0.262 4.602 4.340 -0.000 0.000 0.230 372 L C 1.654 178.529 176.870 0.009 0.000 1.123 372 L CA 0.620 55.459 54.840 -0.002 0.000 0.900 372 L CB 0.292 42.346 42.059 -0.009 0.000 1.146 372 L HN 0.528 nan 8.230 nan 0.000 0.484 373 G N 1.348 110.159 108.800 0.018 0.000 2.194 373 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 373 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 373 G C 0.314 175.237 174.900 0.038 0.000 0.987 373 G CA 0.247 45.372 45.100 0.042 0.000 0.635 373 G HN 0.366 nan 8.290 nan 0.000 0.520 374 I N -1.895 118.666 120.570 -0.015 0.000 2.648 374 I HA 0.891 5.061 4.170 -0.000 0.000 0.304 374 I C -0.309 175.807 176.117 -0.002 0.000 1.009 374 I CA -1.304 59.947 61.300 -0.081 0.000 1.114 374 I CB 1.765 39.661 38.000 -0.173 0.000 1.293 374 I HN 0.025 nan 8.210 nan 0.000 0.449 375 E N 3.161 123.374 120.200 0.022 0.000 2.202 375 E HA 0.595 4.945 4.350 -0.000 0.000 0.272 375 E C -1.237 175.405 176.600 0.070 0.000 0.951 375 E CA -0.917 55.514 56.400 0.051 0.000 0.813 375 E CB 3.221 32.960 29.700 0.064 0.000 1.151 375 E HN 0.478 nan 8.360 nan 0.000 0.398 376 V N 2.133 122.092 119.914 0.074 0.000 2.881 376 V HA 0.556 4.676 4.120 -0.000 0.000 0.316 376 V C -1.041 175.101 176.094 0.081 0.000 1.070 376 V CA -0.653 61.707 62.300 0.100 0.000 0.976 376 V CB 1.629 33.515 31.823 0.106 0.000 1.038 376 V HN 0.733 nan 8.190 nan 0.000 0.446 377 R N 5.405 125.961 120.500 0.095 0.000 2.562 377 R HA 0.766 5.106 4.340 -0.000 0.000 0.298 377 R C -1.538 174.817 176.300 0.092 0.000 0.961 377 R CA -0.753 55.394 56.100 0.078 0.000 0.881 377 R CB 1.636 31.979 30.300 0.073 0.000 1.159 377 R HN 0.607 nan 8.270 nan 0.000 0.450 378 I N 1.698 122.314 120.570 0.076 0.000 2.608 378 I HA 0.528 4.698 4.170 -0.000 0.000 0.295 378 I C -0.185 175.989 176.117 0.095 0.000 1.049 378 I CA -1.240 60.115 61.300 0.092 0.000 1.063 378 I CB 2.510 40.542 38.000 0.054 0.000 1.248 378 I HN 0.921 nan 8.210 nan 0.000 0.424 379 G N 6.334 115.221 108.800 0.146 0.000 2.590 379 G HA2 0.799 4.759 3.960 -0.000 0.000 0.310 379 G HA3 0.799 4.759 3.960 -0.000 0.000 0.310 379 G C -1.057 173.964 174.900 0.202 0.000 1.347 379 G CA -0.401 44.779 45.100 0.132 0.000 0.963 379 G HN 0.453 nan 8.290 nan 0.000 0.494 380 I N 0.798 121.458 120.570 0.151 0.000 2.689 380 I HA 0.548 4.718 4.170 -0.000 0.000 0.299 380 I C -0.656 175.579 176.117 0.196 0.000 1.059 380 I CA -0.969 60.432 61.300 0.169 0.000 1.055 380 I CB 2.790 40.833 38.000 0.072 0.000 1.243 380 I HN 0.652 nan 8.210 nan 0.000 0.425 381 H N 3.104 122.236 119.070 0.103 0.000 3.042 381 H HA 0.812 5.368 4.556 -0.000 0.000 0.346 381 H C -1.789 173.592 175.328 0.089 0.000 1.294 381 H CA -0.443 55.647 56.048 0.069 0.000 1.141 381 H CB 2.077 31.856 29.762 0.030 0.000 1.872 381 H HN 0.764 nan 8.280 nan 0.000 0.541 382 A N 1.786 124.203 122.820 -0.672 0.000 2.449 382 A HA 0.843 5.163 4.320 -0.000 0.000 0.302 382 A C -0.567 176.831 177.584 -0.312 0.000 1.048 382 A CA -0.014 51.843 52.037 -0.301 0.000 0.708 382 A CB 1.454 20.344 19.000 -0.183 0.000 1.274 382 A HN 1.213 nan 8.150 nan 0.000 0.410 383 G N 0.259 109.043 108.800 -0.027 0.000 2.356 383 G HA2 0.494 4.454 3.960 -0.000 0.000 0.294 383 G HA3 0.494 4.454 3.960 -0.000 0.000 0.294 383 G C -1.409 173.535 174.900 0.075 0.000 1.423 383 G CA -0.825 44.316 45.100 0.069 0.000 0.806 383 G HN 0.743 nan 8.290 nan 0.000 0.527 384 E N -0.970 119.274 120.200 0.073 0.000 2.366 384 E HA 0.498 4.848 4.350 -0.000 0.000 0.266 384 E C 0.068 176.701 176.600 0.056 0.000 1.051 384 E CA -0.361 56.071 56.400 0.053 0.000 0.884 384 E CB 2.035 31.761 29.700 0.043 0.000 1.006 384 E HN 0.878 nan 8.360 nan 0.000 0.417 385 V N -1.149 118.789 119.914 0.040 0.000 3.087 385 V HA 0.365 4.485 4.120 -0.000 0.000 0.306 385 V C -0.872 175.231 176.094 0.015 0.000 1.187 385 V CA -1.220 61.098 62.300 0.031 0.000 0.999 385 V CB 2.156 34.003 31.823 0.041 0.000 1.049 385 V HN 0.432 nan 8.190 nan 0.000 0.431 386 E N 1.833 122.036 120.200 0.006 0.000 2.223 386 E HA 0.410 4.760 4.350 -0.000 0.000 0.282 386 E C -0.608 175.990 176.600 -0.003 0.000 1.046 386 E CA -0.222 56.178 56.400 0.000 0.000 0.857 386 E CB 1.730 31.427 29.700 -0.005 0.000 1.055 386 E HN 0.649 nan 8.360 nan 0.000 0.409 387 V N 5.116 125.026 119.914 -0.006 0.000 2.320 387 V HA 0.189 4.309 4.120 -0.000 0.000 0.265 387 V C 0.914 176.995 176.094 -0.022 0.000 1.048 387 V CA -0.492 61.799 62.300 -0.015 0.000 0.865 387 V CB 0.168 31.982 31.823 -0.016 0.000 1.043 387 V HN 0.465 nan 8.190 nan 0.000 0.474 388 R N 2.872 123.356 120.500 -0.027 0.000 4.464 388 R HA 0.096 4.436 4.340 -0.000 0.000 0.229 388 R C 0.593 176.857 176.300 -0.060 0.000 1.916 388 R CA -0.208 55.871 56.100 -0.034 0.000 1.601 388 R CB -0.244 30.039 30.300 -0.028 0.000 1.315 388 R HN 0.830 nan 8.270 nan 0.000 0.725 389 D N 1.008 121.375 120.400 -0.056 0.000 2.419 389 D HA 0.129 4.769 4.640 -0.000 0.000 0.236 389 D C -0.522 175.720 176.300 -0.097 0.000 1.165 389 D CA 0.360 54.315 54.000 -0.074 0.000 0.882 389 D CB 0.971 41.743 40.800 -0.048 0.000 1.201 389 D HN 0.267 nan 8.370 nan 0.000 0.443 390 A N 1.821 124.556 122.820 -0.142 0.000 2.608 390 A HA 0.321 4.641 4.320 -0.000 0.000 0.292 390 A C -0.080 177.447 177.584 -0.094 0.000 1.066 390 A CA -0.374 51.565 52.037 -0.163 0.000 0.676 390 A CB 1.286 19.997 19.000 -0.482 0.000 1.277 390 A HN 0.400 nan 8.150 nan 0.000 0.413 391 S N 1.761 117.508 115.700 0.078 0.000 3.048 391 S HA 0.296 4.766 4.470 -0.000 0.000 0.254 391 S C 0.116 174.846 174.600 0.216 0.000 1.084 391 S CA 0.644 58.913 58.200 0.114 0.000 1.195 391 S CB -1.165 62.103 63.200 0.113 0.000 0.870 391 S HN 1.496 nan 8.310 nan 0.000 0.483 392 H N -3.711 115.353 119.070 -0.009 0.000 2.967 392 H HA 0.142 4.698 4.556 -0.000 0.000 0.279 392 H C 0.235 175.557 175.328 -0.009 0.000 1.227 392 H CA -0.442 55.601 56.048 -0.009 0.000 1.549 392 H CB 0.064 29.822 29.762 -0.006 0.000 1.984 392 H HN 0.112 nan 8.280 nan 0.000 0.505 393 G N 2.631 111.388 108.800 -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 0.623 175.403 174.900 -0.199 0.000 0.908 393 G CA 1.494 46.528 45.100 -0.110 0.000 0.943 393 G HN 1.233 nan 8.290 nan 0.000 0.511 394 T N -0.742 113.694 114.554 -0.197 0.000 2.800 394 T HA 0.253 4.603 4.350 -0.000 0.000 0.283 394 T C 0.395 175.027 174.700 -0.114 0.000 0.999 394 T CA 0.664 62.663 62.100 -0.168 0.000 1.176 394 T CB 0.448 69.247 68.868 -0.115 0.000 0.973 394 T HN 0.394 nan 8.240 nan 0.000 0.519 395 D N 2.699 123.040 120.400 -0.099 0.000 2.442 395 D HA 0.702 5.342 4.640 -0.000 0.000 0.254 395 D C -0.799 175.476 176.300 -0.041 0.000 1.069 395 D CA -0.505 53.458 54.000 -0.062 0.000 1.017 395 D CB 1.787 42.559 40.800 -0.046 0.000 1.172 395 D HN 0.453 nan 8.370 nan 0.000 0.561 396 V N -0.154 119.748 119.914 -0.021 0.000 3.078 396 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 396 V C -0.934 175.167 176.094 0.012 0.000 1.138 396 V CA -0.521 61.776 62.300 -0.006 0.000 1.007 396 V CB 1.780 33.602 31.823 -0.002 0.000 1.045 396 V HN 0.796 nan 8.190 nan 0.000 0.432 397 A N 1.524 124.348 122.820 0.006 0.000 2.604 397 A HA 1.023 5.343 4.320 -0.000 0.000 0.295 397 A C -0.385 177.175 177.584 -0.040 0.000 1.067 397 A CA 0.048 52.079 52.037 -0.010 0.000 0.683 397 A CB 1.929 20.923 19.000 -0.010 0.000 1.281 397 A HN 2.241 nan 8.150 nan 0.000 0.407 398 G N -1.208 107.524 108.800 -0.114 0.000 2.350 398 G HA2 0.502 4.462 3.960 -0.000 0.000 0.304 398 G HA3 0.502 4.462 3.960 -0.000 0.000 0.304 398 G C 0.398 175.150 174.900 -0.246 0.000 1.421 398 G CA 0.408 45.431 45.100 -0.128 0.000 0.934 398 G HN 2.017 nan 8.290 nan 0.000 0.632 399 V N 0.543 120.339 119.914 -0.198 0.000 2.867 399 V HA 0.174 4.294 4.120 -0.000 0.000 0.260 399 V C 2.662 178.665 176.094 -0.151 0.000 1.099 399 V CA 3.108 65.278 62.300 -0.216 0.000 1.122 399 V CB -0.688 31.088 31.823 -0.079 0.000 0.708 399 V HN 1.924 nan 8.190 nan 0.000 0.490 400 A N -0.193 122.595 122.820 -0.053 0.000 1.933 400 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 400 A C 2.332 179.928 177.584 0.021 0.000 1.175 400 A CA 2.107 54.160 52.037 0.027 0.000 0.628 400 A CB -0.737 18.374 19.000 0.186 0.000 0.814 400 A HN 0.495 nan 8.150 nan 0.000 0.444 401 V N -0.240 119.707 119.914 0.054 0.000 2.295 401 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 401 V C 2.250 178.415 176.094 0.119 0.000 1.049 401 V CA 2.269 64.695 62.300 0.209 0.000 1.024 401 V CB -1.257 30.687 31.823 0.201 0.000 0.648 401 V HN 0.740 nan 8.190 nan 0.000 0.447 402 H N -0.835 118.170 119.070 -0.108 0.000 2.457 402 H HA -0.050 4.506 4.556 -0.000 0.000 0.294 402 H C 2.300 177.401 175.328 -0.378 0.000 1.064 402 H CA 1.312 57.229 56.048 -0.218 0.000 1.330 402 H CB 0.058 29.727 29.762 -0.156 0.000 1.395 402 H HN 0.374 nan 8.280 nan 0.000 0.541 403 I N 0.156 120.522 120.570 -0.340 0.000 2.286 403 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 403 I C 2.812 178.579 176.117 -0.583 0.000 1.104 403 I CA 0.878 61.791 61.300 -0.645 0.000 1.397 403 I CB -0.353 36.966 38.000 -1.135 0.000 1.072 403 I HN 0.265 nan 8.210 nan 0.000 0.417 404 G N 0.846 109.377 108.800 -0.447 0.000 2.480 404 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 404 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 404 G C 1.886 176.221 174.900 -0.942 0.000 1.200 404 G CA 0.981 45.862 45.100 -0.365 0.000 0.782 404 G HN 0.472 nan 8.290 nan 0.000 0.554 405 A N 0.697 122.462 122.820 -1.757 0.000 1.927 405 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 405 A C 2.351 179.580 177.584 -0.593 0.000 1.185 405 A CA 2.421 53.623 52.037 -1.392 0.000 0.639 405 A CB -0.457 18.025 19.000 -0.863 0.000 0.820 405 A HN 0.371 nan 8.150 nan 0.000 0.451 406 R N -0.594 119.621 120.500 -0.474 0.000 2.115 406 R HA -0.023 4.317 4.340 -0.000 0.000 0.230 406 R C 1.703 177.856 176.300 -0.245 0.000 1.111 406 R CA 1.665 57.578 56.100 -0.312 0.000 0.976 406 R CB -0.603 29.512 30.300 -0.308 0.000 0.870 406 R HN 0.282 nan 8.270 nan 0.000 0.445 407 V N -0.573 119.184 119.914 -0.261 0.000 2.488 407 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 407 V C 2.471 178.516 176.094 -0.082 0.000 1.046 407 V CA 1.545 63.759 62.300 -0.143 0.000 1.053 407 V CB -0.406 31.355 31.823 -0.103 0.000 0.679 407 V HN 0.617 nan 8.190 nan 0.000 0.458 408 C N 0.926 120.167 119.300 -0.098 0.000 2.413 408 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 408 C C 3.081 178.062 174.990 -0.015 0.000 1.236 408 C CA 1.157 60.169 59.018 -0.010 0.000 1.735 408 C CB -1.212 26.552 27.740 0.040 0.000 2.031 408 C HN 0.573 nan 8.230 nan 0.000 0.474 409 A N -0.285 122.498 122.820 -0.061 0.000 2.024 409 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 409 A C 2.101 179.668 177.584 -0.028 0.000 1.164 409 A CA 1.674 53.685 52.037 -0.043 0.000 0.643 409 A CB -0.573 18.383 19.000 -0.074 0.000 0.806 409 A HN 0.724 nan 8.150 nan 0.000 0.451 410 L N -1.016 120.186 121.223 -0.034 0.000 2.529 410 L HA 0.179 4.519 4.340 -0.000 0.000 0.223 410 L C 1.373 178.246 176.870 0.004 0.000 1.113 410 L CA -0.030 54.800 54.840 -0.017 0.000 0.861 410 L CB -0.239 41.806 42.059 -0.024 0.000 1.012 410 L HN 0.373 nan 8.230 nan 0.000 0.461 411 A N 0.439 123.266 122.820 0.012 0.000 2.440 411 A HA 0.476 4.796 4.320 -0.000 0.000 0.251 411 A C 0.721 178.325 177.584 0.032 0.000 1.089 411 A CA 0.227 52.281 52.037 0.029 0.000 0.779 411 A CB 0.106 19.130 19.000 0.040 0.000 1.022 411 A HN 0.238 nan 8.150 nan 0.000 0.492 412 G N 1.438 110.258 108.800 0.034 0.000 2.588 412 G HA2 0.513 4.473 3.960 -0.000 0.000 0.281 412 G HA3 0.513 4.473 3.960 -0.000 0.000 0.281 412 G C -2.772 172.153 174.900 0.041 0.000 1.236 412 G CA -1.447 43.673 45.100 0.035 0.000 0.969 412 G HN 0.541 nan 8.290 nan 0.000 0.504 413 P HA 0.152 nan 4.420 nan 0.000 0.264 413 P C 0.248 177.572 177.300 0.041 0.000 1.193 413 P CA 0.395 63.525 63.100 0.050 0.000 0.763 413 P CB 0.947 32.678 31.700 0.051 0.000 0.810 414 S N 0.016 115.741 115.700 0.042 0.000 3.521 414 S HA -0.251 4.219 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 1.281 59.498 58.200 0.028 0.000 1.091 414 S CB -1.573 61.641 63.200 0.024 0.000 0.908 414 S HN 0.783 nan 8.310 nan 0.000 0.473 415 E N -0.032 120.185 120.200 0.028 0.000 2.222 415 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 415 E C -0.787 175.832 176.600 0.030 0.000 0.884 415 E CA -0.863 55.553 56.400 0.026 0.000 0.764 415 E CB 1.602 31.322 29.700 0.032 0.000 1.169 415 E HN 0.074 nan 8.360 nan 0.000 0.413 416 V N 5.617 125.546 119.914 0.026 0.000 2.318 416 V HA 0.251 4.371 4.120 -0.000 0.000 0.271 416 V C -0.347 175.790 176.094 0.071 0.000 1.030 416 V CA -0.600 61.719 62.300 0.033 0.000 0.844 416 V CB 0.681 32.503 31.823 -0.002 0.000 1.015 416 V HN 0.644 nan 8.190 nan 0.000 0.460 417 L N 7.120 128.386 121.223 0.072 0.000 2.322 417 L HA 0.824 5.164 4.340 -0.000 0.000 0.279 417 L C -0.219 176.700 176.870 0.082 0.000 1.036 417 L CA 0.084 54.973 54.840 0.081 0.000 0.807 417 L CB 1.902 43.994 42.059 0.054 0.000 1.226 417 L HN 0.556 nan 8.230 nan 0.000 0.433 418 V N 0.675 120.636 119.914 0.077 0.000 3.049 418 V HA 0.781 4.901 4.120 -0.000 0.000 0.309 418 V C -0.298 175.814 176.094 0.030 0.000 1.148 418 V CA -0.461 61.864 62.300 0.043 0.000 0.990 418 V CB 1.613 33.427 31.823 -0.015 0.000 1.039 418 V HN 0.883 nan 8.190 nan 0.000 0.430 419 S N 1.585 117.338 115.700 0.088 0.000 2.576 419 S HA 0.245 4.715 4.470 -0.000 0.000 0.276 419 S C 1.445 176.080 174.600 0.058 0.000 1.339 419 S CA 0.149 58.451 58.200 0.170 0.000 1.039 419 S CB 1.106 64.567 63.200 0.433 0.000 0.902 419 S HN 2.009 nan 8.310 nan 0.000 0.516 420 S N 2.196 117.944 115.700 0.079 0.000 2.402 420 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 420 S C 1.693 176.275 174.600 -0.029 0.000 1.030 420 S CA 1.726 59.918 58.200 -0.014 0.000 1.003 420 S CB -1.712 61.497 63.200 0.015 0.000 0.813 420 S HN 0.823 nan 8.310 nan 0.000 0.477 421 T N 2.446 117.038 114.554 0.062 0.000 2.635 421 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 421 T C 1.882 176.534 174.700 -0.079 0.000 1.040 421 T CA 1.688 63.797 62.100 0.015 0.000 1.156 421 T CB -0.812 68.096 68.868 0.067 0.000 0.863 421 T HN 0.322 nan 8.240 nan 0.000 0.430 422 V N 1.657 121.503 119.914 -0.114 0.000 2.407 422 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 422 V C 2.659 178.614 176.094 -0.231 0.000 1.055 422 V CA 1.881 64.088 62.300 -0.155 0.000 1.049 422 V CB -0.672 31.068 31.823 -0.137 0.000 0.662 422 V HN 0.416 nan 8.190 nan 0.000 0.455 423 R N 0.310 120.581 120.500 -0.381 0.000 2.081 423 R HA -0.185 4.155 4.340 -0.000 0.000 0.235 423 R C 1.932 178.117 176.300 -0.191 0.000 1.131 423 R CA 2.099 57.881 56.100 -0.529 0.000 0.960 423 R CB -0.463 29.452 30.300 -0.642 0.000 0.856 423 R HN 0.509 nan 8.270 nan 0.000 0.436 424 D N 0.932 121.260 120.400 -0.119 0.000 2.178 424 D HA -0.184 4.456 4.640 -0.000 0.000 0.201 424 D C 1.797 178.084 176.300 -0.021 0.000 0.980 424 D CA 1.390 55.359 54.000 -0.051 0.000 0.842 424 D CB -0.227 40.548 40.800 -0.042 0.000 0.948 424 D HN 0.501 nan 8.370 nan 0.000 0.472 425 I N -0.287 120.267 120.570 -0.027 0.000 3.728 425 I HA -0.051 4.119 4.170 -0.000 0.000 0.307 425 I C 1.335 177.465 176.117 0.022 0.000 1.276 425 I CA 0.362 61.659 61.300 -0.007 0.000 1.285 425 I CB 0.400 38.386 38.000 -0.022 0.000 1.038 425 I HN -0.122 nan 8.210 nan 0.000 0.445 426 V N -1.269 118.672 119.914 0.044 0.000 3.477 426 V HA 0.555 4.675 4.120 -0.000 0.000 0.297 426 V C 1.189 177.359 176.094 0.127 0.000 1.433 426 V CA 0.034 62.401 62.300 0.112 0.000 1.052 426 V CB -0.759 31.187 31.823 0.205 0.000 0.895 426 V HN 0.244 nan 8.190 nan 0.000 0.438 427 A N 1.052 123.924 122.820 0.088 0.000 2.567 427 A HA 0.457 4.777 4.320 -0.000 0.000 0.240 427 A C 1.631 179.254 177.584 0.065 0.000 1.053 427 A CA 1.179 53.267 52.037 0.085 0.000 0.755 427 A CB -0.815 18.214 19.000 0.049 0.000 0.978 427 A HN 2.128 nan 8.150 nan 0.000 0.507 428 G N 0.965 109.800 108.800 0.060 0.000 2.201 428 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.212 428 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.212 428 G C 0.535 175.449 174.900 0.023 0.000 0.994 428 G CA 0.777 45.898 45.100 0.035 0.000 0.644 428 G HN 2.155 nan 8.290 nan 0.000 0.508 429 S N -0.341 115.380 115.700 0.035 0.000 2.758 429 S HA 0.666 5.136 4.470 -0.000 0.000 0.292 429 S C 1.513 176.060 174.600 -0.089 0.000 1.131 429 S CA 0.297 58.482 58.200 -0.024 0.000 0.997 429 S CB 1.401 64.611 63.200 0.017 0.000 1.111 429 S HN 0.887 nan 8.310 nan 0.000 0.552 430 R N -0.268 120.090 120.500 -0.236 0.000 2.189 430 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 430 R C 0.042 176.190 176.300 -0.253 0.000 1.074 430 R CA 0.558 56.512 56.100 -0.244 0.000 0.991 430 R CB -0.819 29.319 30.300 -0.270 0.000 0.883 430 R HN 0.660 nan 8.270 nan 0.000 0.457 431 H N 1.651 120.691 119.070 -0.051 0.000 2.815 431 H HA 0.262 4.818 4.556 0.000 0.000 0.350 431 H C 0.053 175.247 175.328 -0.224 0.000 1.080 431 H CA 0.008 55.940 56.048 -0.193 0.000 1.433 431 H CB 0.599 30.235 29.762 -0.210 0.000 1.432 431 H HN 0.046 nan 8.280 nan 0.000 0.592 432 R N 2.133 122.447 120.500 -0.310 0.000 2.807 432 R HA 0.507 4.847 4.340 -0.000 0.000 0.276 432 R C -0.836 175.163 176.300 -0.501 0.000 0.979 432 R CA -0.770 55.212 56.100 -0.196 0.000 0.928 432 R CB 1.478 31.732 30.300 -0.077 0.000 1.191 432 R HN 0.388 nan 8.270 nan 0.000 0.471 433 F N -0.665 119.309 119.950 0.039 0.000 2.643 433 F HA 0.695 5.221 4.527 -0.000 0.000 0.314 433 F C -0.124 175.691 175.800 0.025 0.000 1.096 433 F CA -1.130 56.887 58.000 0.030 0.000 0.953 433 F CB 1.816 40.833 39.000 0.029 0.000 1.345 433 F HN 0.528 nan 8.300 nan 0.000 0.468 434 A N 0.591 123.544 122.820 0.221 0.000 2.330 434 A HA 0.611 4.930 4.320 -0.000 0.000 0.327 434 A C -0.907 176.751 177.584 0.122 0.000 1.155 434 A CA -0.596 51.519 52.037 0.130 0.000 0.803 434 A CB 1.034 20.085 19.000 0.084 0.000 1.208 434 A HN 0.778 nan 8.150 nan 0.000 0.477 435 E N 1.305 121.557 120.200 0.086 0.000 2.167 435 E HA 0.242 4.592 4.350 -0.000 0.000 0.284 435 E C 0.673 177.305 176.600 0.053 0.000 1.016 435 E CA -0.431 56.008 56.400 0.065 0.000 0.817 435 E CB 0.706 30.435 29.700 0.048 0.000 1.080 435 E HN 0.673 nan 8.360 nan 0.000 0.397 436 R N 2.483 123.015 120.500 0.053 0.000 2.062 436 R HA 0.107 4.447 4.340 -0.000 0.000 0.226 436 R C 0.903 177.226 176.300 0.038 0.000 1.125 436 R CA 0.860 56.987 56.100 0.045 0.000 0.966 436 R CB 0.169 30.497 30.300 0.047 0.000 0.861 436 R HN 0.750 nan 8.270 nan 0.000 0.433 437 G N 0.641 109.465 108.800 0.040 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 -1.687 173.240 174.900 0.044 0.000 1.312 437 G CA -0.826 44.295 45.100 0.035 0.000 1.050 437 G HN 0.214 nan 8.290 nan 0.000 0.474 438 E N 0.969 121.193 120.200 0.040 0.000 2.130 438 E HA 0.443 4.793 4.350 -0.000 0.000 0.284 438 E C -0.880 175.756 176.600 0.060 0.000 1.018 438 E CA -0.539 55.893 56.400 0.054 0.000 0.817 438 E CB 1.438 31.160 29.700 0.035 0.000 1.078 438 E HN 0.343 nan 8.360 nan 0.000 0.396 439 Q N 2.804 122.655 119.800 0.085 0.000 2.842 439 Q HA 0.092 4.432 4.340 -0.000 0.000 0.323 439 Q C -0.830 175.222 176.000 0.086 0.000 1.111 439 Q CA -0.467 55.376 55.803 0.067 0.000 1.047 439 Q CB 0.408 29.175 28.738 0.050 0.000 1.280 439 Q HN 0.585 nan 8.270 nan 0.000 0.475 440 E N 0.340 120.593 120.200 0.089 0.000 3.131 440 E HA -0.044 4.306 4.350 -0.000 0.000 0.258 440 E C -0.748 175.897 176.600 0.074 0.000 0.901 440 E CA 0.418 56.881 56.400 0.105 0.000 0.964 440 E CB -0.024 29.716 29.700 0.066 0.000 0.903 440 E HN 0.146 nan 8.360 nan 0.000 0.537 441 L N 3.387 124.666 121.223 0.095 0.000 2.325 441 L HA 0.193 4.533 4.340 -0.000 0.000 0.279 441 L C 0.257 177.121 176.870 -0.009 0.000 1.054 441 L CA -0.745 54.086 54.840 -0.015 0.000 0.804 441 L CB 1.191 43.151 42.059 -0.165 0.000 1.200 441 L HN 0.562 nan 8.230 nan 0.000 0.436 442 K N 1.907 122.283 120.400 -0.041 0.000 2.524 442 K HA -0.171 4.149 4.320 -0.000 0.000 0.233 442 K C 0.884 177.480 176.600 -0.007 0.000 1.251 442 K CA 0.697 56.965 56.287 -0.033 0.000 1.383 442 K CB -1.742 30.719 32.500 -0.064 0.000 1.044 442 K HN 0.923 nan 8.250 nan 0.000 0.461 443 G N 1.182 109.991 108.800 0.016 0.000 2.402 443 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.300 443 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.300 443 G C 0.211 175.142 174.900 0.052 0.000 0.987 443 G CA 0.257 45.377 45.100 0.032 0.000 0.881 443 G HN 0.490 nan 8.290 nan 0.000 0.512 444 V N 0.235 120.194 119.914 0.076 0.000 2.498 444 V HA 0.329 4.449 4.120 -0.000 0.000 0.279 444 V C -1.227 174.985 176.094 0.196 0.000 1.048 444 V CA -1.776 60.597 62.300 0.121 0.000 0.967 444 V CB 1.294 33.167 31.823 0.084 0.000 0.988 444 V HN 0.136 nan 8.190 nan 0.000 0.473 445 P HA 0.239 nan 4.420 nan 0.000 0.255 445 P C 0.593 177.968 177.300 0.125 0.000 1.161 445 P CA 2.019 65.194 63.100 0.126 0.000 0.768 445 P CB -0.189 31.576 31.700 0.109 0.000 0.746 446 G N 2.180 111.007 108.800 0.044 0.000 2.582 446 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.222 446 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.222 446 G C -1.093 173.779 174.900 -0.047 0.000 1.311 446 G CA -0.568 44.487 45.100 -0.074 0.000 0.915 446 G HN 0.770 nan 8.290 nan 0.000 0.528 447 R N -1.151 119.209 120.500 -0.235 0.000 2.837 447 R HA 0.733 5.073 4.340 -0.000 0.000 0.271 447 R C -1.661 174.409 176.300 -0.382 0.000 0.993 447 R CA -1.029 55.002 56.100 -0.114 0.000 0.931 447 R CB 1.367 31.631 30.300 -0.059 0.000 1.206 447 R HN 0.732 nan 8.270 nan 0.000 0.474 448 W N 1.761 123.056 121.300 -0.009 0.000 2.915 448 W HA 0.541 5.201 4.660 0.000 0.000 0.337 448 W C -0.425 176.090 176.519 -0.006 0.000 1.102 448 W CA -0.714 56.628 57.345 -0.006 0.000 1.224 448 W CB 1.535 30.987 29.460 -0.013 0.000 1.416 448 W HN 0.360 nan 8.180 nan 0.000 0.503 449 R N 2.190 122.809 120.500 0.198 0.000 2.604 449 R HA 0.804 5.144 4.340 -0.000 0.000 0.287 449 R C -0.789 175.590 176.300 0.130 0.000 0.970 449 R CA -1.007 55.163 56.100 0.117 0.000 0.946 449 R CB 1.452 31.785 30.300 0.055 0.000 1.127 449 R HN 0.397 nan 8.270 nan 0.000 0.473 450 L N 1.452 122.728 121.223 0.089 0.000 2.354 450 L HA 0.616 4.956 4.340 -0.000 0.000 0.269 450 L C -0.822 176.081 176.870 0.055 0.000 1.005 450 L CA -1.025 53.858 54.840 0.072 0.000 0.819 450 L CB 2.206 44.302 42.059 0.062 0.000 1.311 450 L HN 0.651 nan 8.230 nan 0.000 0.423 451 C N 1.627 120.954 119.300 0.045 0.000 2.441 451 C HA 0.581 5.041 4.460 -0.000 0.000 0.318 451 C C 0.143 175.233 174.990 0.166 0.000 1.222 451 C CA -0.895 58.169 59.018 0.077 0.000 1.474 451 C CB 1.530 29.259 27.740 -0.017 0.000 2.125 451 C HN 0.462 nan 8.230 nan 0.000 0.479 452 V N 4.546 124.573 119.914 0.189 0.000 2.432 452 V HA 0.251 4.371 4.120 -0.000 0.000 0.275 452 V C 0.326 176.559 176.094 0.232 0.000 1.043 452 V CA -0.436 61.971 62.300 0.179 0.000 0.925 452 V CB 1.162 33.044 31.823 0.098 0.000 0.985 452 V HN 0.782 nan 8.190 nan 0.000 0.466 453 L N 6.541 127.876 121.223 0.187 0.000 2.477 453 L HA 0.242 4.582 4.340 -0.000 0.000 0.272 453 L C -0.024 176.770 176.870 -0.127 0.000 1.157 453 L CA 0.294 55.070 54.840 -0.107 0.000 0.889 453 L CB 0.898 42.875 42.059 -0.137 0.000 1.158 453 L HN 0.619 nan 8.230 nan 0.000 0.473 454 M N 6.716 126.200 119.600 -0.193 0.000 2.201 454 M HA 0.267 4.747 4.480 -0.000 0.000 0.345 454 M C 0.286 176.517 176.300 -0.115 0.000 1.352 454 M CA -0.019 55.218 55.300 -0.105 0.000 1.218 454 M CB -0.000 32.553 32.600 -0.078 0.000 1.512 454 M HN 0.525 nan 8.290 nan 0.000 0.447 455 R N 2.162 122.615 120.500 -0.078 0.000 2.637 455 R HA 0.460 4.800 4.340 -0.000 0.000 0.269 455 R C -0.189 176.087 176.300 -0.040 0.000 1.089 455 R CA -0.085 55.978 56.100 -0.061 0.000 1.177 455 R CB 0.687 30.959 30.300 -0.046 0.000 1.091 455 R HN 0.760 nan 8.270 nan 0.000 0.540 456 D N 0.000 120.382 120.400 -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 40.790 40.800 -0.017 0.000 0.688 456 D HN 0.000 nan 8.370 nan 0.000 0.683