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 2rey_1_A DATA FIRST_RESID 263 DATA SEQUENCE LNIITVTLNM EXYNFLGISI VGQSXXXXXG GIYIGSIMKG GAVAADGRIE DATA SEQUENCE PGDMLLQVND MNFENMSNDD AVRVLRDIVH KPGPIVLTVA KCWETSV 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 263 L HA 0.000 nan 4.340 nan 0.000 0.249 263 L C 0.000 176.876 176.870 0.010 0.000 1.165 263 L CA 0.000 54.845 54.840 0.008 0.000 0.813 263 L CB 0.000 42.061 42.059 0.004 0.000 0.961 264 N N 1.203 119.912 118.700 0.014 0.000 2.235 264 N HA 0.188 4.928 4.740 0.000 0.000 0.209 264 N C -0.053 175.463 175.510 0.009 0.000 1.122 264 N CA -0.091 52.969 53.050 0.017 0.000 0.845 264 N CB 0.722 39.228 38.487 0.031 0.000 1.004 264 N HN 0.494 nan 8.380 nan 0.000 0.499 265 I N 2.018 122.590 120.570 0.003 0.000 2.336 265 I HA 0.371 4.541 4.170 0.000 0.000 0.292 265 I C 0.182 176.294 176.117 -0.008 0.000 0.991 265 I CA -1.064 60.234 61.300 -0.003 0.000 1.227 265 I CB 1.294 39.291 38.000 -0.005 0.000 1.366 265 I HN 0.054 nan 8.210 nan 0.000 0.466 266 I N 2.366 122.929 120.570 -0.013 0.000 2.785 266 I HA 0.689 4.859 4.170 0.000 0.000 0.302 266 I C -0.159 175.945 176.117 -0.021 0.000 1.069 266 I CA -0.505 60.786 61.300 -0.016 0.000 1.045 266 I CB 2.378 40.369 38.000 -0.016 0.000 1.236 266 I HN 0.506 nan 8.210 nan 0.000 0.429 267 T N 1.568 116.109 114.554 -0.022 0.000 2.867 267 T HA 0.740 5.090 4.350 0.000 0.000 0.282 267 T C -0.486 174.198 174.700 -0.025 0.000 1.000 267 T CA -0.707 61.377 62.100 -0.026 0.000 1.042 267 T CB 1.735 70.587 68.868 -0.026 0.000 0.973 267 T HN 0.498 nan 8.240 nan 0.000 0.465 268 V N 2.945 122.842 119.914 -0.029 0.000 2.447 268 V HA 0.408 4.528 4.120 0.000 0.000 0.292 268 V C 0.010 176.086 176.094 -0.029 0.000 1.021 268 V CA -0.741 61.540 62.300 -0.031 0.000 0.850 268 V CB 1.833 33.633 31.823 -0.039 0.000 1.005 268 V HN 1.154 nan 8.190 nan 0.000 0.426 269 T N 6.900 121.439 114.554 -0.024 0.000 2.799 269 T HA 0.660 5.011 4.350 0.000 0.000 0.286 269 T C -0.298 174.391 174.700 -0.018 0.000 0.973 269 T CA -0.210 61.880 62.100 -0.018 0.000 1.035 269 T CB 0.727 69.589 68.868 -0.011 0.000 0.932 269 T HN 0.349 nan 8.240 nan 0.000 0.469 270 L N 3.715 124.928 121.223 -0.017 0.000 2.333 270 L HA 0.420 4.761 4.340 0.000 0.000 0.280 270 L C 1.094 177.975 176.870 0.019 0.000 1.004 270 L CA -0.935 53.897 54.840 -0.013 0.000 0.820 270 L CB 1.413 43.444 42.059 -0.046 0.000 1.247 270 L HN 0.476 nan 8.230 nan 0.000 0.416 271 N N 2.773 121.500 118.700 0.046 0.000 2.104 271 N HA -0.116 4.625 4.740 0.000 0.000 0.190 271 N C 0.877 176.432 175.510 0.075 0.000 1.024 271 N CA 1.111 54.196 53.050 0.059 0.000 0.853 271 N CB -0.019 38.508 38.487 0.068 0.000 1.008 271 N HN 0.600 nan 8.380 nan 0.000 0.424 272 M N -0.427 119.251 119.600 0.130 0.000 2.762 272 M HA -0.215 4.265 4.480 0.000 0.000 0.190 272 M C -0.453 175.909 176.300 0.104 0.000 0.586 272 M CA 0.759 56.151 55.300 0.153 0.000 0.620 272 M CB -2.504 30.148 32.600 0.086 0.000 2.269 272 M HN 0.300 nan 8.290 nan 0.000 0.563 276 N N 0.013 118.826 118.700 0.189 0.000 2.204 276 N HA 0.368 5.108 4.740 0.000 0.000 0.219 276 N C -0.826 174.777 175.510 0.154 0.000 1.151 276 N CA 0.041 53.142 53.050 0.085 0.000 0.867 276 N CB 1.079 39.580 38.487 0.024 0.000 1.043 276 N HN 0.440 nan 8.380 nan 0.000 0.516 277 F N -0.384 119.576 119.950 0.016 0.000 2.639 277 F HA 0.450 4.977 4.527 0.000 0.000 0.326 277 F C 0.144 175.941 175.800 -0.005 0.000 1.150 277 F CA -1.540 56.459 58.000 -0.001 0.000 1.057 277 F CB 0.931 39.943 39.000 0.021 0.000 1.300 277 F HN -0.110 nan 8.300 nan 0.000 0.486 278 L N 4.457 125.428 121.223 -0.421 0.000 2.141 278 L HA 0.127 4.467 4.340 0.000 0.000 0.209 278 L C 1.475 178.015 176.870 -0.549 0.000 1.094 278 L CA 1.219 55.816 54.840 -0.405 0.000 0.763 278 L CB -0.654 41.223 42.059 -0.304 0.000 0.908 278 L HN 1.089 nan 8.230 nan 0.000 0.437 279 G N 1.591 109.741 108.800 -1.084 0.000 2.289 279 G HA2 -0.257 3.704 3.960 0.000 0.000 0.280 279 G HA3 -0.257 3.704 3.960 0.000 0.000 0.280 279 G C -0.065 174.600 174.900 -0.392 0.000 1.089 279 G CA 0.429 45.106 45.100 -0.706 0.000 0.939 279 G HN 0.483 nan 8.290 nan 0.000 0.499 280 I N -2.796 117.523 120.570 -0.418 0.000 2.647 280 I HA 0.855 5.025 4.170 0.000 0.000 0.295 280 I C -0.071 175.959 176.117 -0.145 0.000 1.078 280 I CA -1.227 59.943 61.300 -0.216 0.000 1.048 280 I CB 2.390 40.278 38.000 -0.187 0.000 1.239 280 I HN 0.123 nan 8.210 nan 0.000 0.421 281 S N 6.222 121.879 115.700 -0.072 0.000 2.457 281 S HA 0.668 5.138 4.470 0.000 0.000 0.289 281 S C -0.325 174.257 174.600 -0.029 0.000 1.163 281 S CA -0.754 57.434 58.200 -0.021 0.000 1.078 281 S CB 0.388 63.595 63.200 0.012 0.000 0.987 281 S HN 0.612 nan 8.310 nan 0.000 0.482 282 I N 2.463 123.023 120.570 -0.016 0.000 2.525 282 I HA 0.784 4.954 4.170 0.000 0.000 0.301 282 I C -1.007 175.130 176.117 0.034 0.000 0.992 282 I CA -1.050 60.245 61.300 -0.009 0.000 1.162 282 I CB 1.807 39.784 38.000 -0.039 0.000 1.332 282 I HN 0.245 nan 8.210 nan 0.000 0.458 283 V N 4.365 124.334 119.914 0.091 0.000 2.495 283 V HA 0.754 4.874 4.120 0.000 0.000 0.298 283 V C 0.603 176.737 176.094 0.066 0.000 1.031 283 V CA -0.225 62.140 62.300 0.110 0.000 0.871 283 V CB 1.406 33.377 31.823 0.246 0.000 0.988 283 V HN 1.028 nan 8.190 nan 0.000 0.432 284 G N 3.020 111.830 108.800 0.016 0.000 2.489 284 G HA2 0.685 4.646 3.960 0.000 0.000 0.327 284 G HA3 0.685 4.646 3.960 0.000 0.000 0.327 284 G C -1.353 173.533 174.900 -0.023 0.000 1.189 284 G CA -0.499 44.595 45.100 -0.009 0.000 0.962 284 G HN 0.534 nan 8.290 nan 0.000 0.486 285 Q N -0.580 119.202 119.800 -0.030 0.000 2.372 285 Q HA 0.637 4.978 4.340 0.000 0.000 0.273 285 Q C 0.578 176.561 176.000 -0.028 0.000 1.078 285 Q CA -0.121 55.660 55.803 -0.037 0.000 0.806 285 Q CB 1.715 30.421 28.738 -0.052 0.000 1.332 285 Q HN 0.960 nan 8.270 nan 0.000 0.435 293 G N -0.378 108.486 108.800 0.108 0.000 2.345 293 G HA2 0.414 4.375 3.960 0.000 0.000 0.310 293 G HA3 0.414 4.375 3.960 0.000 0.000 0.310 293 G C -1.535 173.423 174.900 0.097 0.000 1.476 293 G CA -0.820 44.364 45.100 0.140 0.000 0.978 293 G HN 0.611 nan 8.290 nan 0.000 0.656 294 I N 0.717 121.345 120.570 0.097 0.000 2.433 294 I HA 0.380 4.550 4.170 0.000 0.000 0.292 294 I C -0.431 175.741 176.117 0.092 0.000 1.001 294 I CA -0.983 60.342 61.300 0.042 0.000 1.119 294 I CB 2.027 39.984 38.000 -0.070 0.000 1.289 294 I HN 0.619 nan 8.210 nan 0.000 0.438 295 Y N 6.850 127.134 120.300 -0.027 0.000 2.319 295 Y HA 0.430 4.981 4.550 0.000 0.000 0.328 295 Y C -0.113 175.769 175.900 -0.029 0.000 1.133 295 Y CA -0.174 57.911 58.100 -0.025 0.000 1.265 295 Y CB 0.743 39.186 38.460 -0.028 0.000 1.218 295 Y HN 0.354 nan 8.280 nan 0.000 0.508 296 I N 6.707 126.990 120.570 -0.479 0.000 2.301 296 I HA 0.161 4.331 4.170 0.000 0.000 0.292 296 I C 1.115 176.936 176.117 -0.495 0.000 1.046 296 I CA 0.208 61.288 61.300 -0.368 0.000 1.282 296 I CB 1.020 38.854 38.000 -0.277 0.000 1.409 296 I HN 0.988 nan 8.210 nan 0.000 0.484 297 G N 4.508 113.203 108.800 -0.174 0.000 2.411 297 G HA2 0.010 3.970 3.960 0.000 0.000 0.213 297 G HA3 0.010 3.970 3.960 0.000 0.000 0.213 297 G C 0.457 175.332 174.900 -0.041 0.000 1.166 297 G CA 0.677 45.765 45.100 -0.020 0.000 0.802 297 G HN 0.618 nan 8.290 nan 0.000 0.533 298 S N -1.434 114.232 115.700 -0.058 0.000 2.615 298 S HA 0.669 5.139 4.470 0.000 0.000 0.269 298 S C -1.389 173.173 174.600 -0.063 0.000 1.161 298 S CA -0.940 57.232 58.200 -0.046 0.000 0.817 298 S CB 1.668 64.862 63.200 -0.009 0.000 1.131 298 S HN 0.089 nan 8.310 nan 0.000 0.467 299 I N 1.345 121.882 120.570 -0.054 0.000 2.436 299 I HA 0.350 4.520 4.170 0.000 0.000 0.289 299 I C -0.744 175.352 176.117 -0.036 0.000 1.010 299 I CA -0.808 60.452 61.300 -0.067 0.000 1.098 299 I CB 1.897 39.851 38.000 -0.076 0.000 1.266 299 I HN 0.580 nan 8.210 nan 0.000 0.434 300 M N 5.931 125.512 119.600 -0.031 0.000 2.180 300 M HA 0.278 4.758 4.480 0.000 0.000 0.358 300 M C 0.265 176.579 176.300 0.023 0.000 1.233 300 M CA -0.334 54.981 55.300 0.025 0.000 1.114 300 M CB 0.711 33.369 32.600 0.097 0.000 1.594 300 M HN 0.351 nan 8.290 nan 0.000 0.467 301 K N 1.929 122.349 120.400 0.034 0.000 2.524 301 K HA 0.119 4.440 4.320 0.000 0.000 0.279 301 K C 0.865 177.498 176.600 0.054 0.000 0.993 301 K CA 1.574 57.880 56.287 0.032 0.000 1.030 301 K CB 0.252 32.772 32.500 0.033 0.000 0.891 301 K HN 0.910 nan 8.250 nan 0.000 0.488 302 G N 2.053 110.882 108.800 0.048 0.000 3.047 302 G HA2 -0.131 3.829 3.960 0.000 0.000 0.203 302 G HA3 -0.131 3.829 3.960 0.000 0.000 0.203 302 G C 0.402 175.346 174.900 0.073 0.000 1.444 302 G CA 0.101 45.258 45.100 0.095 0.000 1.020 302 G HN 1.353 nan 8.290 nan 0.000 0.563 303 G N -1.538 107.244 108.800 -0.030 0.000 2.357 303 G HA2 0.526 4.486 3.960 0.000 0.000 0.289 303 G HA3 0.526 4.486 3.960 0.000 0.000 0.289 303 G C 0.701 175.352 174.900 -0.415 0.000 1.302 303 G CA 1.141 46.031 45.100 -0.349 0.000 0.936 303 G HN 1.805 nan 8.290 nan 0.000 0.513 304 A N -0.932 121.443 122.820 -0.742 0.000 1.930 304 A HA 0.280 4.600 4.320 0.000 0.000 0.217 304 A C 2.594 179.869 177.584 -0.514 0.000 1.175 304 A CA 2.913 54.298 52.037 -1.086 0.000 0.627 304 A CB -0.556 18.001 19.000 -0.738 0.000 0.815 304 A HN 1.389 nan 8.150 nan 0.000 0.443 305 V N -0.087 119.625 119.914 -0.338 0.000 2.358 305 V HA -0.234 3.886 4.120 0.000 0.000 0.246 305 V C 3.049 179.041 176.094 -0.170 0.000 1.047 305 V CA 1.822 63.992 62.300 -0.217 0.000 1.035 305 V CB -1.210 30.500 31.823 -0.187 0.000 0.658 305 V HN 0.600 nan 8.190 nan 0.000 0.452 306 A N 0.110 122.833 122.820 -0.162 0.000 1.908 306 A HA -0.151 4.169 4.320 0.000 0.000 0.218 306 A C 2.395 179.927 177.584 -0.086 0.000 1.181 306 A CA 2.167 54.143 52.037 -0.101 0.000 0.627 306 A CB -0.733 18.226 19.000 -0.068 0.000 0.818 306 A HN 0.582 nan 8.150 nan 0.000 0.445 307 A N -0.436 122.309 122.820 -0.124 0.000 1.969 307 A HA -0.116 4.205 4.320 0.000 0.000 0.218 307 A C 1.780 179.330 177.584 -0.056 0.000 1.169 307 A CA 1.966 53.965 52.037 -0.064 0.000 0.635 307 A CB -0.567 18.408 19.000 -0.041 0.000 0.810 307 A HN 0.636 nan 8.150 nan 0.000 0.445 308 D N -2.350 117.993 120.400 -0.094 0.000 2.120 308 D HA 0.181 4.821 4.640 0.000 0.000 0.202 308 D C 1.484 177.755 176.300 -0.048 0.000 0.972 308 D CA 2.284 56.245 54.000 -0.065 0.000 0.837 308 D CB -0.067 40.684 40.800 -0.083 0.000 0.989 308 D HN 0.545 nan 8.370 nan 0.000 0.469 309 G N -0.306 108.459 108.800 -0.058 0.000 2.234 309 G HA2 -0.329 3.631 3.960 0.000 0.000 0.235 309 G HA3 -0.329 3.631 3.960 0.000 0.000 0.235 309 G C 1.365 176.240 174.900 -0.042 0.000 0.997 309 G CA 0.368 45.442 45.100 -0.044 0.000 0.623 309 G HN 0.329 nan 8.290 nan 0.000 0.514 310 R N -0.155 120.318 120.500 -0.045 0.000 2.127 310 R HA 0.319 4.659 4.340 0.000 0.000 0.217 310 R C 1.127 177.399 176.300 -0.046 0.000 1.074 310 R CA 0.636 56.713 56.100 -0.039 0.000 0.991 310 R CB 0.090 30.369 30.300 -0.035 0.000 0.895 310 R HN 0.461 nan 8.270 nan 0.000 0.450 311 I N 1.607 122.141 120.570 -0.060 0.000 2.428 311 I HA 0.097 4.268 4.170 0.000 0.000 0.289 311 I C -0.115 175.956 176.117 -0.077 0.000 1.019 311 I CA 0.039 61.297 61.300 -0.071 0.000 1.351 311 I CB 1.284 39.235 38.000 -0.082 0.000 1.412 311 I HN 0.058 nan 8.210 nan 0.000 0.513 312 E N 6.540 126.690 120.200 -0.084 0.000 2.369 312 E HA 0.425 4.775 4.350 0.000 0.000 0.270 312 E C -2.578 173.950 176.600 -0.121 0.000 0.909 312 E CA -2.158 54.193 56.400 -0.083 0.000 0.775 312 E CB 1.734 31.399 29.700 -0.059 0.000 1.270 312 E HN 0.267 nan 8.360 nan 0.000 0.445 313 P HA 0.027 nan 4.420 nan 0.000 0.265 313 P C 0.561 177.737 177.300 -0.208 0.000 1.193 313 P CA 0.946 63.944 63.100 -0.169 0.000 0.765 313 P CB 0.470 32.114 31.700 -0.092 0.000 0.823 314 G N 1.724 110.256 108.800 -0.447 0.000 2.234 314 G HA2 -0.182 3.778 3.960 0.000 0.000 0.235 314 G HA3 -0.182 3.778 3.960 0.000 0.000 0.235 314 G C 0.031 174.734 174.900 -0.328 0.000 0.997 314 G CA -0.297 44.561 45.100 -0.403 0.000 0.623 314 G HN 0.501 nan 8.290 nan 0.000 0.514 315 D N 0.418 120.654 120.400 -0.273 0.000 2.382 315 D HA 0.495 5.136 4.640 0.000 0.000 0.240 315 D C 0.564 176.760 176.300 -0.173 0.000 1.146 315 D CA 0.282 54.185 54.000 -0.161 0.000 0.897 315 D CB 0.996 41.725 40.800 -0.118 0.000 1.197 315 D HN 0.385 nan 8.370 nan 0.000 0.432 316 M N 1.907 121.471 119.600 -0.060 0.000 2.294 316 M HA 0.300 4.781 4.480 0.000 0.000 0.335 316 M C -1.426 174.888 176.300 0.023 0.000 1.079 316 M CA -0.942 54.360 55.300 0.003 0.000 0.982 316 M CB 1.295 33.929 32.600 0.057 0.000 1.651 316 M HN 0.176 nan 8.290 nan 0.000 0.437 317 L N 6.120 127.379 121.223 0.059 0.000 2.265 317 L HA 0.357 4.697 4.340 0.000 0.000 0.288 317 L C -0.570 176.434 176.870 0.225 0.000 1.058 317 L CA 0.454 55.366 54.840 0.121 0.000 0.809 317 L CB 0.705 42.849 42.059 0.141 0.000 1.179 317 L HN 0.963 nan 8.230 nan 0.000 0.429 318 L N 3.276 124.576 121.223 0.129 0.000 2.470 318 L HA 0.364 4.705 4.340 0.000 0.000 0.219 318 L C 0.426 177.179 176.870 -0.195 0.000 1.071 318 L CA 0.047 54.928 54.840 0.069 0.000 0.850 318 L CB 0.143 42.203 42.059 0.003 0.000 1.040 318 L HN 0.704 nan 8.230 nan 0.000 0.475 319 Q N -0.268 119.330 119.800 -0.336 0.000 2.479 319 Q HA 0.435 4.776 4.340 0.000 0.000 0.276 319 Q C -2.022 173.733 176.000 -0.409 0.000 0.989 319 Q CA -0.298 55.123 55.803 -0.636 0.000 0.864 319 Q CB 3.359 31.902 28.738 -0.325 0.000 1.444 319 Q HN -0.167 nan 8.270 nan 0.000 0.388 320 V N 4.417 124.074 119.914 -0.429 0.000 2.531 320 V HA 0.524 4.644 4.120 0.000 0.000 0.301 320 V C -0.291 175.738 176.094 -0.107 0.000 1.034 320 V CA 0.030 62.254 62.300 -0.126 0.000 0.865 320 V CB 1.427 33.285 31.823 0.059 0.000 0.995 320 V HN 1.065 nan 8.190 nan 0.000 0.424 321 N N 4.651 123.313 118.700 -0.065 0.000 1.276 321 N HA -0.243 4.498 4.740 0.000 0.000 0.137 321 N C 0.457 175.921 175.510 -0.076 0.000 0.642 321 N CA 2.233 55.252 53.050 -0.050 0.000 0.986 321 N CB -0.765 37.709 38.487 -0.022 0.000 1.277 321 N HN 0.866 nan 8.380 nan 0.000 0.495 322 D N 0.070 120.431 120.400 -0.065 0.000 2.363 322 D HA 0.167 4.807 4.640 0.000 0.000 0.214 322 D C 0.027 176.268 176.300 -0.099 0.000 1.093 322 D CA 0.056 54.012 54.000 -0.073 0.000 0.837 322 D CB -0.028 40.746 40.800 -0.043 0.000 0.948 322 D HN 0.234 nan 8.370 nan 0.000 0.507 323 M N 1.632 121.149 119.600 -0.138 0.000 2.061 323 M HA 0.160 4.640 4.480 0.000 0.000 0.346 323 M C -0.456 175.606 176.300 -0.396 0.000 1.112 323 M CA -0.401 54.803 55.300 -0.160 0.000 1.021 323 M CB 0.801 33.368 32.600 -0.055 0.000 1.530 323 M HN -0.262 nan 8.290 nan 0.000 0.437 324 N N 2.887 121.413 118.700 -0.289 0.000 2.430 324 N HA 0.215 4.955 4.740 0.000 0.000 0.292 324 N C -0.500 174.896 175.510 -0.189 0.000 1.051 324 N CA -0.061 52.781 53.050 -0.348 0.000 0.917 324 N CB 0.769 39.156 38.487 -0.166 0.000 1.164 324 N HN 0.478 nan 8.380 nan 0.000 0.484 325 F N 1.503 121.454 119.950 0.002 0.000 2.749 325 F HA 0.258 4.786 4.527 0.000 0.000 0.300 325 F C 1.832 177.635 175.800 0.004 0.000 1.103 325 F CA -0.121 57.881 58.000 0.004 0.000 1.342 325 F CB -0.048 38.955 39.000 0.004 0.000 1.098 325 F HN 0.553 nan 8.300 nan 0.000 0.586 326 E N 0.310 120.587 120.200 0.127 0.000 2.265 326 E HA -0.165 4.185 4.350 0.000 0.000 0.196 326 E C 0.613 177.255 176.600 0.070 0.000 0.996 326 E CA 1.131 57.583 56.400 0.087 0.000 0.832 326 E CB -0.348 29.377 29.700 0.042 0.000 0.756 326 E HN 0.523 nan 8.360 nan 0.000 0.491 327 N N -0.665 118.076 118.700 0.069 0.000 2.200 327 N HA 0.164 4.904 4.740 0.000 0.000 0.224 327 N C -0.401 175.146 175.510 0.063 0.000 1.179 327 N CA -0.162 52.920 53.050 0.053 0.000 0.877 327 N CB 0.673 39.181 38.487 0.035 0.000 1.072 327 N HN -0.056 nan 8.380 nan 0.000 0.519 328 M N 0.735 120.392 119.600 0.097 0.000 2.409 328 M HA 0.306 4.786 4.480 0.000 0.000 0.329 328 M C 0.482 176.813 176.300 0.051 0.000 1.180 328 M CA -0.714 54.639 55.300 0.088 0.000 1.053 328 M CB 1.430 34.119 32.600 0.148 0.000 1.586 328 M HN 0.080 nan 8.290 nan 0.000 0.461 329 S N 1.004 116.719 115.700 0.026 0.000 2.579 329 S HA 0.105 4.575 4.470 0.000 0.000 0.275 329 S C 0.651 175.234 174.600 -0.028 0.000 1.345 329 S CA -0.516 57.685 58.200 0.001 0.000 1.031 329 S CB 0.509 63.707 63.200 -0.002 0.000 0.892 329 S HN 0.684 nan 8.310 nan 0.000 0.529 330 N N 2.039 120.713 118.700 -0.043 0.000 2.149 330 N HA -0.070 4.671 4.740 0.000 0.000 0.188 330 N C 1.866 177.319 175.510 -0.094 0.000 1.019 330 N CA 1.736 54.737 53.050 -0.082 0.000 0.857 330 N CB -1.362 37.090 38.487 -0.059 0.000 0.997 330 N HN 0.931 nan 8.380 nan 0.000 0.426 331 D N 0.951 121.316 120.400 -0.057 0.000 2.117 331 D HA -0.122 4.518 4.640 0.000 0.000 0.198 331 D C 1.546 177.816 176.300 -0.050 0.000 0.982 331 D CA 1.257 55.228 54.000 -0.049 0.000 0.828 331 D CB -0.375 40.408 40.800 -0.028 0.000 0.967 331 D HN 0.162 nan 8.370 nan 0.000 0.464 332 D N -0.092 120.286 120.400 -0.037 0.000 2.117 332 D HA 0.029 4.669 4.640 0.000 0.000 0.198 332 D C 2.610 178.886 176.300 -0.041 0.000 0.982 332 D CA 1.417 55.407 54.000 -0.017 0.000 0.828 332 D CB -0.474 40.335 40.800 0.014 0.000 0.967 332 D HN 0.441 nan 8.370 nan 0.000 0.464 333 A N 0.765 123.509 122.820 -0.127 0.000 1.873 333 A HA -0.183 4.137 4.320 0.000 0.000 0.218 333 A C 2.551 179.905 177.584 -0.384 0.000 1.193 333 A CA 1.595 53.389 52.037 -0.405 0.000 0.629 333 A CB -0.890 17.662 19.000 -0.747 0.000 0.826 333 A HN 0.157 nan 8.150 nan 0.000 0.447 334 V N -0.074 119.688 119.914 -0.253 0.000 2.407 334 V HA -0.252 3.868 4.120 0.000 0.000 0.248 334 V C 2.646 178.698 176.094 -0.070 0.000 1.055 334 V CA 2.309 64.515 62.300 -0.156 0.000 1.049 334 V CB -0.849 30.912 31.823 -0.104 0.000 0.662 334 V HN 0.677 nan 8.190 nan 0.000 0.455 335 R N -0.071 120.399 120.500 -0.049 0.000 2.073 335 R HA -0.131 4.209 4.340 0.000 0.000 0.234 335 R C 2.229 178.538 176.300 0.015 0.000 1.134 335 R CA 1.779 57.869 56.100 -0.016 0.000 0.952 335 R CB -0.358 29.935 30.300 -0.012 0.000 0.850 335 R HN 0.364 nan 8.270 nan 0.000 0.433 336 V N 1.369 121.309 119.914 0.043 0.000 2.343 336 V HA -0.229 3.891 4.120 0.000 0.000 0.247 336 V C 2.264 178.438 176.094 0.134 0.000 1.051 336 V CA 1.497 63.860 62.300 0.105 0.000 1.036 336 V CB -0.501 31.431 31.823 0.182 0.000 0.654 336 V HN 0.346 nan 8.190 nan 0.000 0.451 337 L N 0.229 121.530 121.223 0.130 0.000 2.017 337 L HA -0.140 4.200 4.340 0.000 0.000 0.208 337 L C 2.586 179.529 176.870 0.123 0.000 1.073 337 L CA 1.938 56.866 54.840 0.147 0.000 0.745 337 L CB -0.704 41.397 42.059 0.070 0.000 0.894 337 L HN 0.170 nan 8.230 nan 0.000 0.432 338 R N -0.478 120.080 120.500 0.097 0.000 2.096 338 R HA -0.163 4.178 4.340 0.000 0.000 0.235 338 R C 1.889 178.296 176.300 0.178 0.000 1.127 338 R CA 1.495 57.686 56.100 0.151 0.000 0.968 338 R CB -0.520 29.814 30.300 0.058 0.000 0.861 338 R HN 0.453 nan 8.270 nan 0.000 0.440 339 D N 0.523 120.975 120.400 0.087 0.000 2.117 339 D HA -0.126 4.514 4.640 0.000 0.000 0.197 339 D C 1.849 178.227 176.300 0.130 0.000 0.987 339 D CA 1.137 55.181 54.000 0.074 0.000 0.829 339 D CB -0.085 40.745 40.800 0.049 0.000 0.961 339 D HN 0.231 nan 8.370 nan 0.000 0.460 340 I N 0.157 120.803 120.570 0.127 0.000 2.406 340 I HA -0.155 4.015 4.170 0.000 0.000 0.249 340 I C 2.169 178.354 176.117 0.115 0.000 1.122 340 I CA 0.345 61.709 61.300 0.107 0.000 1.431 340 I CB 0.115 38.170 38.000 0.092 0.000 1.087 340 I HN -0.131 nan 8.210 nan 0.000 0.424 341 V N 0.114 120.116 119.914 0.146 0.000 2.626 341 V HA -0.272 3.848 4.120 0.000 0.000 0.252 341 V C 1.968 178.087 176.094 0.042 0.000 1.067 341 V CA 1.785 64.143 62.300 0.096 0.000 1.081 341 V CB -1.031 30.851 31.823 0.097 0.000 0.686 341 V HN 0.443 nan 8.190 nan 0.000 0.468 342 H N -0.495 118.611 119.070 0.060 0.000 2.548 342 H HA 0.182 4.738 4.556 0.001 0.000 0.265 342 H C 0.971 176.325 175.328 0.043 0.000 0.969 342 H CA 0.037 56.118 56.048 0.055 0.000 1.155 342 H CB -0.038 29.753 29.762 0.049 0.000 1.394 342 H HN 0.414 nan 8.280 nan 0.000 0.570 343 K N 0.610 121.086 120.400 0.127 0.000 2.202 343 K HA 0.347 4.668 4.320 0.000 0.000 0.264 343 K C -1.963 174.667 176.600 0.051 0.000 1.010 343 K CA -1.076 55.258 56.287 0.078 0.000 0.940 343 K CB 0.377 32.916 32.500 0.064 0.000 0.983 343 K HN 0.069 nan 8.250 nan 0.000 0.475 344 P HA 0.325 nan 4.420 nan 0.000 0.274 344 P C 0.053 177.369 177.300 0.027 0.000 1.231 344 P CA 0.292 63.410 63.100 0.029 0.000 0.790 344 P CB 0.623 nan 31.700 nan 0.000 0.951 345 G N 1.257 110.072 108.800 0.025 0.000 2.592 345 G HA2 0.047 4.007 3.960 0.000 0.000 0.684 345 G HA3 0.047 4.007 3.960 0.000 0.000 0.684 345 G C -3.086 171.830 174.900 0.026 0.000 1.291 345 G CA -0.180 44.934 45.100 0.023 0.000 0.891 345 G HN 0.695 nan 8.290 nan 0.000 0.544 346 P HA 0.554 nan 4.420 nan 0.000 0.272 346 P C -0.181 177.128 177.300 0.016 0.000 1.223 346 P CA -0.047 63.066 63.100 0.022 0.000 0.784 346 P CB 0.968 32.678 31.700 0.016 0.000 0.923 347 I N -0.772 119.804 120.570 0.011 0.000 2.608 347 I HA 0.579 4.749 4.170 0.000 0.000 0.295 347 I C -1.148 174.964 176.117 -0.007 0.000 1.049 347 I CA -1.039 60.263 61.300 0.005 0.000 1.063 347 I CB 2.335 40.340 38.000 0.010 0.000 1.248 347 I HN -0.038 nan 8.210 nan 0.000 0.424 348 V N 6.747 126.653 119.914 -0.013 0.000 2.357 348 V HA 0.473 4.594 4.120 0.000 0.000 0.284 348 V C -0.054 176.021 176.094 -0.031 0.000 1.018 348 V CA -0.462 61.824 62.300 -0.023 0.000 0.841 348 V CB 1.226 33.033 31.823 -0.026 0.000 0.991 348 V HN 0.618 nan 8.190 nan 0.000 0.437 349 L N 4.136 125.341 121.223 -0.031 0.000 2.317 349 L HA 0.590 4.930 4.340 0.000 0.000 0.281 349 L C 0.196 177.044 176.870 -0.038 0.000 1.024 349 L CA -0.241 54.581 54.840 -0.030 0.000 0.810 349 L CB 2.031 44.077 42.059 -0.022 0.000 1.240 349 L HN 0.537 nan 8.230 nan 0.000 0.427 350 T N 2.909 117.434 114.554 -0.048 0.000 2.758 350 T HA 0.515 4.866 4.350 0.000 0.000 0.285 350 T C -0.321 174.365 174.700 -0.024 0.000 0.981 350 T CA -0.474 61.600 62.100 -0.044 0.000 0.965 350 T CB 1.518 70.347 68.868 -0.066 0.000 0.927 350 T HN 0.420 nan 8.240 nan 0.000 0.448 351 V N 0.499 120.402 119.914 -0.019 0.000 2.876 351 V HA 0.987 5.108 4.120 0.000 0.000 0.312 351 V C -0.445 175.642 176.094 -0.011 0.000 1.085 351 V CA -1.478 60.815 62.300 -0.012 0.000 0.945 351 V CB 1.597 33.405 31.823 -0.025 0.000 1.017 351 V HN 0.965 nan 8.190 nan 0.000 0.428 352 A N 4.009 126.827 122.820 -0.004 0.000 2.260 352 A HA 0.700 5.020 4.320 0.000 0.000 0.308 352 A C 0.121 177.701 177.584 -0.008 0.000 1.254 352 A CA -0.674 51.364 52.037 0.001 0.000 0.874 352 A CB 0.362 19.369 19.000 0.012 0.000 1.153 352 A HN 0.769 nan 8.150 nan 0.000 0.527 353 K N 1.877 122.275 120.400 -0.003 0.000 2.339 353 K HA 0.222 4.542 4.320 0.000 0.000 0.286 353 K C 0.520 177.122 176.600 0.003 0.000 1.050 353 K CA -0.131 56.153 56.287 -0.005 0.000 0.956 353 K CB 0.477 32.979 32.500 0.004 0.000 0.990 353 K HN 0.845 nan 8.250 nan 0.000 0.475 354 C N 2.884 122.174 119.300 -0.016 0.000 2.480 354 C HA 0.613 5.073 4.460 0.000 0.000 0.358 354 C C 0.350 175.352 174.990 0.020 0.000 1.309 354 C CA -1.066 57.929 59.018 -0.039 0.000 2.465 354 C CB -0.037 27.671 27.740 -0.053 0.000 2.379 354 C HN 0.878 nan 8.230 nan 0.000 0.642 355 W N 0.929 122.244 121.300 0.025 0.000 2.719 355 W HA 0.777 5.437 4.660 0.001 0.000 0.352 355 W C -0.879 175.657 176.519 0.028 0.000 1.085 355 W CA -0.640 56.717 57.345 0.020 0.000 1.187 355 W CB 0.811 30.281 29.460 0.016 0.000 1.417 355 W HN 0.990 nan 8.180 nan 0.000 0.557 356 E N 0.887 121.196 120.200 0.181 0.000 2.383 356 E HA 0.666 5.017 4.350 0.000 0.000 0.275 356 E C -1.768 174.906 176.600 0.122 0.000 0.918 356 E CA -0.698 55.773 56.400 0.119 0.000 0.764 356 E CB 2.585 32.323 29.700 0.063 0.000 1.252 356 E HN 0.326 nan 8.360 nan 0.000 0.449 357 T N 0.274 114.886 114.554 0.098 0.000 2.853 357 T HA 0.409 4.759 4.350 0.000 0.000 0.311 357 T C -1.443 173.286 174.700 0.049 0.000 1.307 357 T CA -0.522 61.619 62.100 0.069 0.000 1.019 357 T CB 1.861 70.772 68.868 0.072 0.000 1.264 357 T HN 0.429 nan 8.240 nan 0.000 0.497 358 S N 1.527 117.248 115.700 0.035 0.000 2.475 358 S HA 0.817 5.287 4.470 0.000 0.000 0.298 358 S C -0.466 174.147 174.600 0.022 0.000 1.119 358 S CA -0.595 57.621 58.200 0.027 0.000 1.085 358 S CB 1.427 64.640 63.200 0.022 0.000 1.028 358 S HN 0.609 nan 8.310 nan 0.000 0.489 359 V N 0.000 119.925 119.914 0.019 0.000 2.409 359 V HA 0.000 4.120 4.120 0.000 0.000 0.244 359 V CA 0.000 62.309 62.300 0.015 0.000 1.235 359 V CB 0.000 31.832 31.823 0.015 0.000 1.184 359 V HN 0.000 nan 8.190 nan 0.000 0.556