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 1ch0_1_C DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH EFRNWQGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.563 177.584 -0.035 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 1 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 2 c N 0.863 119.440 118.600 -0.038 0.000 0.798 2 c HA -0.092 4.478 4.570 -0.001 0.000 0.126 2 c C 1.030 175.072 174.090 -0.080 0.000 0.299 2 c CA 0.017 56.326 56.329 -0.033 0.000 1.638 2 c CB -1.748 40.750 42.510 -0.019 0.000 2.934 2 c HN 0.745 nan 8.230 nan 0.000 0.981 3 D N 0.533 120.861 120.400 -0.120 0.000 2.123 3 D HA -0.082 4.558 4.640 -0.001 0.000 0.196 3 D C 0.284 176.215 176.300 -0.615 0.000 0.992 3 D CA 2.027 55.801 54.000 -0.376 0.000 0.833 3 D CB 0.130 40.703 40.800 -0.378 0.000 0.954 3 D HN 0.762 nan 8.370 nan 0.000 0.455 4 Y N -0.735 119.605 120.300 0.066 0.000 2.386 4 Y HA 0.319 4.869 4.550 -0.001 0.000 0.334 4 Y C -0.274 175.686 175.900 0.101 0.000 1.002 4 Y CA -0.754 57.395 58.100 0.083 0.000 1.068 4 Y CB 2.225 40.747 38.460 0.103 0.000 1.203 4 Y HN -0.421 nan 8.280 nan 0.000 0.443 5 T N 2.935 117.610 114.554 0.202 0.000 2.809 5 T HA 0.350 4.699 4.350 -0.001 0.000 0.296 5 T C -0.893 173.887 174.700 0.134 0.000 1.015 5 T CA -0.431 61.740 62.100 0.119 0.000 0.954 5 T CB 0.017 68.916 68.868 0.051 0.000 0.950 5 T HN 0.657 nan 8.240 nan 0.000 0.450 6 c N 4.182 122.871 118.600 0.148 0.000 2.206 6 c HA 0.752 5.321 4.570 -0.001 0.000 0.324 6 c C 1.692 175.835 174.090 0.087 0.000 1.120 6 c CA -0.125 56.288 56.329 0.140 0.000 1.546 6 c CB -1.043 41.596 42.510 0.216 0.000 2.023 6 c HN 1.273 nan 8.230 nan 0.000 0.448 7 G N 3.998 112.838 108.800 0.067 0.000 2.601 7 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.306 7 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.306 7 G C 1.047 175.959 174.900 0.021 0.000 1.172 7 G CA 0.648 45.776 45.100 0.046 0.000 0.966 7 G HN 0.613 nan 8.290 nan 0.000 0.542 8 S N 1.895 117.597 115.700 0.004 0.000 2.539 8 S HA 0.257 4.727 4.470 -0.001 0.000 0.221 8 S C 0.432 174.992 174.600 -0.068 0.000 0.987 8 S CA -0.143 58.044 58.200 -0.022 0.000 0.929 8 S CB 0.064 63.253 63.200 -0.017 0.000 0.832 8 S HN 0.541 nan 8.310 nan 0.000 0.492 9 N N 1.613 120.256 118.700 -0.095 0.000 2.455 9 N HA 0.227 4.967 4.740 -0.001 0.000 0.280 9 N C -0.832 174.470 175.510 -0.347 0.000 1.055 9 N CA -0.154 52.735 53.050 -0.268 0.000 0.961 9 N CB 1.354 39.644 38.487 -0.330 0.000 1.121 9 N HN 0.163 nan 8.380 nan 0.000 0.476 10 c N 4.776 123.135 118.600 -0.402 0.000 2.264 10 c HA 0.556 5.126 4.570 -0.001 0.000 0.324 10 c C -1.081 172.796 174.090 -0.355 0.000 1.267 10 c CA -0.591 55.583 56.329 -0.258 0.000 1.618 10 c CB -1.778 40.651 42.510 -0.135 0.000 2.278 10 c HN 0.563 nan 8.230 nan 0.000 0.499 11 Y N 4.015 124.363 120.300 0.080 0.000 2.393 11 Y HA 0.535 5.085 4.550 -0.001 0.000 0.341 11 Y C 0.792 176.774 175.900 0.137 0.000 0.988 11 Y CA -0.327 57.834 58.100 0.103 0.000 1.078 11 Y CB 1.881 40.410 38.460 0.116 0.000 1.203 11 Y HN 0.786 nan 8.280 nan 0.000 0.453 12 S N -0.088 115.771 115.700 0.266 0.000 2.672 12 S HA 0.285 4.755 4.470 -0.001 0.000 0.276 12 S C 0.884 175.619 174.600 0.225 0.000 1.207 12 S CA -0.443 57.861 58.200 0.174 0.000 1.002 12 S CB 1.501 64.762 63.200 0.101 0.000 0.998 12 S HN 0.625 nan 8.310 nan 0.000 0.542 13 S N 1.447 117.250 115.700 0.171 0.000 2.402 13 S HA -0.116 4.354 4.470 -0.001 0.000 0.233 13 S C 2.048 176.720 174.600 0.120 0.000 1.030 13 S CA 1.669 59.984 58.200 0.192 0.000 1.003 13 S CB -0.710 62.556 63.200 0.111 0.000 0.813 13 S HN 0.755 nan 8.310 nan 0.000 0.477 14 S N 1.712 117.466 115.700 0.090 0.000 2.382 14 S HA -0.112 4.357 4.470 -0.001 0.000 0.228 14 S C 1.520 176.160 174.600 0.067 0.000 1.027 14 S CA 1.074 59.311 58.200 0.062 0.000 0.991 14 S CB -0.420 62.811 63.200 0.052 0.000 0.823 14 S HN 0.502 nan 8.310 nan 0.000 0.469 15 D N 1.287 121.748 120.400 0.102 0.000 2.117 15 D HA -0.064 4.576 4.640 -0.001 0.000 0.197 15 D C 2.125 178.440 176.300 0.027 0.000 0.987 15 D CA 0.912 54.972 54.000 0.102 0.000 0.829 15 D CB -0.433 40.497 40.800 0.217 0.000 0.961 15 D HN 0.220 nan 8.370 nan 0.000 0.460 16 V N 1.177 121.096 119.914 0.008 0.000 2.295 16 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 16 V C 2.600 178.669 176.094 -0.041 0.000 1.049 16 V CA 1.675 63.924 62.300 -0.084 0.000 1.024 16 V CB -0.618 31.127 31.823 -0.130 0.000 0.648 16 V HN 0.127 nan 8.190 nan 0.000 0.447 17 S N -0.038 115.656 115.700 -0.010 0.000 2.359 17 S HA -0.239 4.231 4.470 -0.001 0.000 0.224 17 S C 2.078 176.666 174.600 -0.021 0.000 1.035 17 S CA 2.136 60.322 58.200 -0.023 0.000 1.018 17 S CB -0.555 62.639 63.200 -0.009 0.000 0.876 17 S HN 0.709 nan 8.310 nan 0.000 0.448 18 T N 2.286 116.845 114.554 0.007 0.000 2.788 18 T HA -0.040 4.310 4.350 -0.001 0.000 0.268 18 T C 2.117 176.849 174.700 0.052 0.000 1.044 18 T CA 1.212 63.325 62.100 0.022 0.000 1.139 18 T CB -0.498 68.395 68.868 0.041 0.000 0.867 18 T HN 0.471 nan 8.240 nan 0.000 0.454 19 A N 1.233 124.101 122.820 0.079 0.000 1.855 19 A HA -0.155 4.165 4.320 -0.001 0.000 0.215 19 A C 2.305 180.011 177.584 0.204 0.000 1.191 19 A CA 1.811 53.978 52.037 0.217 0.000 0.613 19 A CB -0.826 18.258 19.000 0.140 0.000 0.829 19 A HN 0.535 nan 8.150 nan 0.000 0.442 20 Q N -0.518 119.317 119.800 0.057 0.000 2.061 20 Q HA -0.186 4.154 4.340 -0.001 0.000 0.204 20 Q C 2.226 178.042 176.000 -0.307 0.000 0.984 20 Q CA 1.854 57.602 55.803 -0.091 0.000 0.846 20 Q CB -0.371 28.305 28.738 -0.103 0.000 0.902 20 Q HN 0.605 nan 8.270 nan 0.000 0.421 21 A N 0.816 123.522 122.820 -0.191 0.000 1.883 21 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 21 A C 2.317 179.770 177.584 -0.219 0.000 1.186 21 A CA 1.961 53.889 52.037 -0.183 0.000 0.624 21 A CB -1.174 17.765 19.000 -0.102 0.000 0.822 21 A HN 0.585 nan 8.150 nan 0.000 0.444 22 A N -0.648 122.071 122.820 -0.168 0.000 1.908 22 A HA 0.069 4.388 4.320 -0.001 0.000 0.218 22 A C 2.420 179.670 177.584 -0.556 0.000 1.181 22 A CA 2.128 54.057 52.037 -0.180 0.000 0.627 22 A CB -1.400 17.645 19.000 0.075 0.000 0.818 22 A HN 0.773 nan 8.150 nan 0.000 0.445 23 G N -2.142 106.047 108.800 -1.019 0.000 2.402 23 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.216 23 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.216 23 G C 1.561 175.967 174.900 -0.824 0.000 1.162 23 G CA 1.167 45.266 45.100 -1.668 0.000 0.777 23 G HN 0.537 nan 8.290 nan 0.000 0.539 24 Y N 1.307 121.026 120.300 -0.968 0.000 2.224 24 Y HA -0.036 4.514 4.550 -0.001 0.000 0.289 24 Y C 2.745 178.411 175.900 -0.390 0.000 1.146 24 Y CA 1.906 59.517 58.100 -0.816 0.000 1.182 24 Y CB -0.130 37.827 38.460 -0.839 0.000 0.983 24 Y HN 0.188 nan 8.280 nan 0.000 0.524 25 K N -0.011 120.158 120.400 -0.385 0.000 2.063 25 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 25 K C 1.993 178.401 176.600 -0.321 0.000 1.048 25 K CA 1.769 57.875 56.287 -0.301 0.000 0.928 25 K CB -0.344 32.042 32.500 -0.191 0.000 0.713 25 K HN 0.397 nan 8.250 nan 0.000 0.442 26 L N -0.367 120.660 121.223 -0.327 0.000 2.056 26 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 26 L C 2.579 179.309 176.870 -0.234 0.000 1.078 26 L CA 1.463 56.165 54.840 -0.230 0.000 0.749 26 L CB -0.605 41.338 42.059 -0.193 0.000 0.901 26 L HN 0.391 nan 8.230 nan 0.000 0.433 27 H N 1.025 119.847 119.070 -0.413 0.000 2.319 27 H HA -0.245 4.311 4.556 -0.001 0.000 0.299 27 H C 2.136 177.188 175.328 -0.461 0.000 1.092 27 H CA 2.253 58.037 56.048 -0.440 0.000 1.302 27 H CB 0.005 29.436 29.762 -0.553 0.000 1.373 27 H HN 0.483 nan 8.280 nan 0.000 0.497 28 E N -0.652 119.117 120.200 -0.719 0.000 2.265 28 E HA -0.149 4.200 4.350 -0.001 0.000 0.196 28 E C 0.911 177.287 176.600 -0.373 0.000 0.996 28 E CA 1.330 57.373 56.400 -0.595 0.000 0.832 28 E CB 0.056 29.456 29.700 -0.500 0.000 0.756 28 E HN 0.559 nan 8.360 nan 0.000 0.491 29 D N 0.188 120.406 120.400 -0.303 0.000 2.339 29 D HA 0.074 4.713 4.640 -0.001 0.000 0.217 29 D C 1.111 177.310 176.300 -0.169 0.000 1.050 29 D CA 0.834 54.718 54.000 -0.194 0.000 0.856 29 D CB 0.776 41.489 40.800 -0.145 0.000 0.922 29 D HN 0.408 nan 8.370 nan 0.000 0.518 30 G N 1.345 110.014 108.800 -0.217 0.000 2.153 30 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.252 30 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.252 30 G C 0.107 174.963 174.900 -0.072 0.000 0.994 30 G CA -0.005 45.005 45.100 -0.150 0.000 0.698 30 G HN 0.206 nan 8.290 nan 0.000 0.521 31 E N 0.466 120.626 120.200 -0.067 0.000 2.248 31 E HA 0.659 5.009 4.350 -0.001 0.000 0.272 31 E C 0.525 177.156 176.600 0.052 0.000 1.008 31 E CA 0.430 56.825 56.400 -0.008 0.000 0.856 31 E CB 1.762 31.452 29.700 -0.017 0.000 1.120 31 E HN 0.619 nan 8.360 nan 0.000 0.397 32 T N -2.356 112.261 114.554 0.106 0.000 2.883 32 T HA 0.692 5.042 4.350 -0.001 0.000 0.301 32 T C -0.213 174.620 174.700 0.222 0.000 1.158 32 T CA -0.842 61.379 62.100 0.202 0.000 1.007 32 T CB 1.280 70.265 68.868 0.195 0.000 1.186 32 T HN 0.299 nan 8.240 nan 0.000 0.499 33 V N -2.160 117.961 119.914 0.344 0.000 3.130 33 V HA 1.025 5.145 4.120 -0.001 0.000 0.310 33 V C 0.422 176.758 176.094 0.404 0.000 1.158 33 V CA -0.182 62.294 62.300 0.293 0.000 1.029 33 V CB 0.793 32.763 31.823 0.244 0.000 1.057 33 V HN 2.326 nan 8.190 nan 0.000 0.436 34 G N 1.643 110.615 108.800 0.286 0.000 2.758 34 G HA2 0.007 3.967 3.960 -0.001 0.000 0.686 34 G HA3 0.007 3.967 3.960 -0.001 0.000 0.686 34 G C 0.455 175.509 174.900 0.257 0.000 1.389 34 G CA 0.359 45.688 45.100 0.382 0.000 0.845 34 G HN 2.372 nan 8.290 nan 0.000 0.572 35 S N -0.661 115.169 115.700 0.216 0.000 2.515 35 S HA 0.003 4.472 4.470 -0.001 0.000 0.231 35 S C 1.373 176.021 174.600 0.079 0.000 0.987 35 S CA 1.375 59.651 58.200 0.127 0.000 0.936 35 S CB 0.131 63.394 63.200 0.106 0.000 0.766 35 S HN 0.845 nan 8.310 nan 0.000 0.528 36 N N 1.306 120.044 118.700 0.063 0.000 2.273 36 N HA 0.225 4.965 4.740 -0.001 0.000 0.231 36 N C -0.740 174.648 175.510 -0.204 0.000 1.134 36 N CA -0.046 52.930 53.050 -0.124 0.000 0.856 36 N CB -0.266 38.090 38.487 -0.218 0.000 1.068 36 N HN 0.177 nan 8.380 nan 0.000 0.510 37 S N 0.499 116.199 115.700 0.000 0.000 3.484 37 S HA -0.241 4.229 4.470 -0.001 0.000 0.384 37 S C -0.637 174.066 174.600 0.171 0.000 0.932 37 S CA 0.371 58.632 58.200 0.101 0.000 1.293 37 S CB -1.832 61.416 63.200 0.079 0.000 0.919 37 S HN 0.359 nan 8.310 nan 0.000 0.540 38 Y N 1.697 122.227 120.300 0.382 0.000 2.309 38 Y HA 0.411 4.960 4.550 -0.001 0.000 0.327 38 Y C -1.505 174.727 175.900 0.554 0.000 1.172 38 Y CA -1.844 56.528 58.100 0.452 0.000 1.280 38 Y CB 0.611 39.291 38.460 0.367 0.000 1.234 38 Y HN 0.158 nan 8.280 nan 0.000 0.512 39 P HA 0.168 nan 4.420 nan 0.000 0.292 39 P C -1.340 176.165 177.300 0.342 0.000 1.287 39 P CA -0.307 63.123 63.100 0.550 0.000 0.800 39 P CB 1.082 33.048 31.700 0.443 0.000 0.945 40 H N -0.704 118.551 119.070 0.307 0.000 2.651 40 H HA 0.498 5.054 4.556 -0.001 0.000 0.353 40 H C -0.149 175.337 175.328 0.263 0.000 1.178 40 H CA -1.278 54.907 56.048 0.229 0.000 1.224 40 H CB 0.707 30.495 29.762 0.045 0.000 1.702 40 H HN 0.324 nan 8.280 nan 0.000 0.550 41 E N 0.717 121.126 120.200 0.349 0.000 2.413 41 E HA 0.065 4.415 4.350 -0.001 0.000 0.263 41 E C -1.249 175.405 176.600 0.090 0.000 1.015 41 E CA -0.300 56.092 56.400 -0.014 0.000 0.916 41 E CB 0.390 30.053 29.700 -0.061 0.000 0.947 41 E HN 0.501 nan 8.360 nan 0.000 0.440 42 F N 5.147 124.963 119.950 -0.222 0.000 2.361 42 F HA 0.284 4.811 4.527 -0.001 0.000 0.364 42 F C 0.735 176.468 175.800 -0.111 0.000 1.120 42 F CA -0.759 57.146 58.000 -0.158 0.000 1.102 42 F CB 0.677 39.555 39.000 -0.203 0.000 1.183 42 F HN 0.478 nan 8.300 nan 0.000 0.476 43 R N 2.811 122.919 120.500 -0.652 0.000 2.235 43 R HA -0.100 4.240 4.340 -0.001 0.000 0.213 43 R C 0.440 176.477 176.300 -0.439 0.000 1.059 43 R CA 0.664 56.489 56.100 -0.458 0.000 0.997 43 R CB -0.944 29.094 30.300 -0.437 0.000 0.884 43 R HN 0.829 nan 8.270 nan 0.000 0.462 44 N N -0.277 117.823 118.700 -0.999 0.000 2.746 44 N HA -0.154 4.585 4.740 -0.001 0.000 0.250 44 N C 0.073 175.503 175.510 -0.133 0.000 1.055 44 N CA 0.485 53.270 53.050 -0.440 0.000 0.699 44 N CB -1.132 37.442 38.487 0.144 0.000 0.919 44 N HN 0.252 nan 8.380 nan 0.000 0.548 45 W N -0.013 121.148 121.300 -0.233 0.000 2.364 45 W HA -0.053 4.607 4.660 -0.000 0.000 0.281 45 W C 1.907 178.334 176.519 -0.154 0.000 1.219 45 W CA 1.022 58.283 57.345 -0.140 0.000 1.220 45 W CB -0.642 28.760 29.460 -0.096 0.000 1.127 45 W HN 0.564 nan 8.180 nan 0.000 0.556 46 Q N -0.623 119.167 119.800 -0.016 0.000 2.472 46 Q HA 0.158 4.497 4.340 -0.001 0.000 0.208 46 Q C 1.492 177.269 176.000 -0.372 0.000 0.958 46 Q CA 0.801 56.449 55.803 -0.259 0.000 0.932 46 Q CB -0.269 28.136 28.738 -0.555 0.000 1.007 46 Q HN 0.267 nan 8.270 nan 0.000 0.508 47 G N 1.254 109.898 108.800 -0.258 0.000 2.289 47 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.280 47 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.280 47 G C -0.326 174.403 174.900 -0.285 0.000 1.089 47 G CA -0.356 44.629 45.100 -0.192 0.000 0.939 47 G HN 0.173 nan 8.290 nan 0.000 0.499 48 F N 0.019 119.808 119.950 -0.268 0.000 2.545 48 F HA 0.351 4.878 4.527 -0.001 0.000 0.348 48 F C 1.096 176.543 175.800 -0.589 0.000 1.163 48 F CA -0.001 57.684 58.000 -0.526 0.000 1.331 48 F CB 0.678 39.074 39.000 -1.007 0.000 1.138 48 F HN 0.155 nan 8.300 nan 0.000 0.602 49 D N 2.229 122.484 120.400 -0.241 0.000 2.500 49 D HA 0.219 4.858 4.640 -0.001 0.000 0.219 49 D C -1.184 175.056 176.300 -0.100 0.000 1.137 49 D CA -0.173 53.746 54.000 -0.134 0.000 0.946 49 D CB -0.413 40.370 40.800 -0.028 0.000 1.022 49 D HN 0.039 nan 8.370 nan 0.000 0.518 50 F N 1.564 121.537 119.950 0.038 0.000 2.394 50 F HA 0.248 4.775 4.527 -0.001 0.000 0.340 50 F C 1.892 177.733 175.800 0.067 0.000 1.105 50 F CA -0.930 57.060 58.000 -0.015 0.000 1.124 50 F CB 1.527 40.415 39.000 -0.187 0.000 1.145 50 F HN 0.192 nan 8.300 nan 0.000 0.505 51 S N 1.387 117.241 115.700 0.257 0.000 2.343 51 S HA -0.069 4.401 4.470 -0.001 0.000 0.219 51 S C 0.976 175.684 174.600 0.179 0.000 1.033 51 S CA 0.916 59.218 58.200 0.169 0.000 1.014 51 S CB -0.375 62.894 63.200 0.115 0.000 0.915 51 S HN 0.496 nan 8.310 nan 0.000 0.435 52 V N 1.790 121.809 119.914 0.176 0.000 3.484 52 V HA 0.376 4.495 4.120 -0.001 0.000 0.304 52 V C 0.426 176.669 176.094 0.250 0.000 1.116 52 V CA -0.718 61.680 62.300 0.164 0.000 1.187 52 V CB 0.254 32.151 31.823 0.124 0.000 1.062 52 V HN 0.458 nan 8.190 nan 0.000 0.489 53 S N 1.770 117.554 115.700 0.140 0.000 2.693 53 S HA 0.639 5.109 4.470 -0.001 0.000 0.276 53 S C 0.211 174.683 174.600 -0.213 0.000 1.192 53 S CA -0.059 58.175 58.200 0.056 0.000 0.994 53 S CB 1.212 64.419 63.200 0.011 0.000 1.012 53 S HN 1.831 nan 8.310 nan 0.000 0.550 54 S N 0.429 115.833 115.700 -0.494 0.000 2.681 54 S HA 0.606 5.076 4.470 -0.001 0.000 0.270 54 S C -2.764 171.598 174.600 -0.396 0.000 1.209 54 S CA -1.113 56.502 58.200 -0.973 0.000 0.988 54 S CB -0.824 61.883 63.200 -0.822 0.000 1.006 54 S HN 0.650 nan 8.310 nan 0.000 0.558 55 P HA 0.319 nan 4.420 nan 0.000 0.270 55 P C -1.235 175.699 177.300 -0.611 0.000 1.223 55 P CA -0.077 62.752 63.100 -0.452 0.000 0.785 55 P CB 0.077 31.633 31.700 -0.241 0.000 0.923 56 Y N -0.047 120.037 120.300 -0.360 0.000 2.509 56 Y HA 0.565 5.114 4.550 -0.001 0.000 0.341 56 Y C -0.248 175.184 175.900 -0.780 0.000 1.038 56 Y CA -0.298 57.578 58.100 -0.374 0.000 1.089 56 Y CB 1.282 39.692 38.460 -0.083 0.000 1.241 56 Y HN 0.298 nan 8.280 nan 0.000 0.468 57 Y N -0.173 119.945 120.300 -0.304 0.000 2.477 57 Y HA 0.360 4.910 4.550 -0.001 0.000 0.347 57 Y C -0.216 175.285 175.900 -0.665 0.000 0.981 57 Y CA -1.293 56.499 58.100 -0.513 0.000 1.033 57 Y CB 2.008 39.984 38.460 -0.807 0.000 1.245 57 Y HN 0.515 nan 8.280 nan 0.000 0.455 58 E N 3.419 123.421 120.200 -0.331 0.000 2.216 58 E HA 0.184 4.533 4.350 -0.001 0.000 0.279 58 E C -1.577 174.980 176.600 -0.072 0.000 0.997 58 E CA -0.552 55.642 56.400 -0.343 0.000 0.817 58 E CB 1.126 30.650 29.700 -0.293 0.000 1.096 58 E HN 0.714 nan 8.360 nan 0.000 0.393 59 W N 6.593 127.703 121.300 -0.317 0.000 3.211 59 W HA 0.340 5.000 4.660 -0.000 0.000 0.335 59 W C -3.032 173.271 176.519 -0.360 0.000 1.113 59 W CA -2.177 55.040 57.345 -0.214 0.000 1.235 59 W CB 1.846 31.328 29.460 0.036 0.000 1.365 59 W HN 0.395 nan 8.180 nan 0.000 0.476 60 P HA 0.196 nan 4.420 nan 0.000 0.271 60 P C -0.635 176.139 177.300 -0.876 0.000 1.216 60 P CA 0.283 62.676 63.100 -1.180 0.000 0.771 60 P CB 1.230 31.913 31.700 -1.695 0.000 0.864 61 I N 3.732 123.986 120.570 -0.525 0.000 2.406 61 I HA 0.328 4.497 4.170 -0.001 0.000 0.290 61 I C -1.139 174.833 176.117 -0.242 0.000 0.999 61 I CA -1.052 60.022 61.300 -0.377 0.000 1.124 61 I CB 0.769 38.459 38.000 -0.518 0.000 1.289 61 I HN 0.102 nan 8.210 nan 0.000 0.441 62 L N 6.647 127.819 121.223 -0.085 0.000 2.307 62 L HA 0.360 4.700 4.340 -0.001 0.000 0.282 62 L C 1.466 178.471 176.870 0.224 0.000 1.051 62 L CA -0.424 54.448 54.840 0.052 0.000 0.804 62 L CB 1.826 43.915 42.059 0.051 0.000 1.197 62 L HN 0.762 nan 8.230 nan 0.000 0.431 63 S N -0.475 115.371 115.700 0.243 0.000 2.423 63 S HA -0.154 4.316 4.470 -0.001 0.000 0.231 63 S C 1.759 176.418 174.600 0.098 0.000 1.014 63 S CA 0.831 59.145 58.200 0.190 0.000 0.965 63 S CB -0.301 62.926 63.200 0.045 0.000 0.785 63 S HN 0.798 nan 8.310 nan 0.000 0.495 64 S N 0.782 116.533 115.700 0.084 0.000 2.547 64 S HA 0.287 4.756 4.470 -0.001 0.000 0.235 64 S C 1.780 176.420 174.600 0.067 0.000 0.980 64 S CA 0.798 59.032 58.200 0.056 0.000 0.941 64 S CB -1.043 62.185 63.200 0.046 0.000 0.763 64 S HN 1.492 nan 8.310 nan 0.000 0.532 65 G N 0.611 109.474 108.800 0.104 0.000 2.225 65 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.254 65 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.254 65 G C -0.196 174.754 174.900 0.083 0.000 0.988 65 G CA 0.251 45.412 45.100 0.102 0.000 0.625 65 G HN 0.574 nan 8.290 nan 0.000 0.527 66 D N -0.041 120.402 120.400 0.072 0.000 2.354 66 D HA 0.485 5.124 4.640 -0.001 0.000 0.247 66 D C 0.669 177.017 176.300 0.080 0.000 1.138 66 D CA -0.210 53.828 54.000 0.064 0.000 0.958 66 D CB 1.703 42.531 40.800 0.047 0.000 1.144 66 D HN 0.093 nan 8.370 nan 0.000 0.458 67 V N 1.763 121.732 119.914 0.092 0.000 2.498 67 V HA -0.029 4.091 4.120 -0.001 0.000 0.279 67 V C -0.030 176.148 176.094 0.140 0.000 1.048 67 V CA -0.566 61.826 62.300 0.153 0.000 0.967 67 V CB 0.576 32.503 31.823 0.173 0.000 0.988 67 V HN 0.374 nan 8.190 nan 0.000 0.473 68 Y N 4.518 124.813 120.300 -0.009 0.000 2.717 68 Y HA 0.118 4.667 4.550 -0.001 0.000 0.330 68 Y C 1.238 177.155 175.900 0.028 0.000 1.217 68 Y CA 0.559 58.564 58.100 -0.159 0.000 1.506 68 Y CB 0.911 38.980 38.460 -0.652 0.000 1.268 68 Y HN 0.706 nan 8.280 nan 0.000 0.561 69 S N 2.290 117.599 115.700 -0.652 0.000 2.937 69 S HA 0.430 4.900 4.470 -0.001 0.000 0.252 69 S C 0.840 175.130 174.600 -0.518 0.000 1.022 69 S CA -0.076 57.887 58.200 -0.394 0.000 1.079 69 S CB 0.218 63.327 63.200 -0.152 0.000 1.035 69 S HN 1.530 nan 8.310 nan 0.000 0.594 70 G N 0.165 108.291 108.800 -1.123 0.000 2.205 70 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.180 70 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.180 70 G C 0.570 175.335 174.900 -0.226 0.000 1.004 70 G CA -0.135 44.674 45.100 -0.486 0.000 0.670 70 G HN 0.935 nan 8.290 nan 0.000 0.496 71 G N 0.220 108.849 108.800 -0.284 0.000 2.624 71 G HA2 0.465 4.425 3.960 -0.001 0.000 0.217 71 G HA3 0.465 4.425 3.960 -0.001 0.000 0.217 71 G C 0.517 175.538 174.900 0.201 0.000 1.506 71 G CA 0.766 45.865 45.100 -0.002 0.000 1.072 71 G HN 1.090 nan 8.290 nan 0.000 0.568 72 S N 1.209 117.007 115.700 0.163 0.000 2.474 72 S HA 0.330 4.799 4.470 -0.001 0.000 0.276 72 S C -0.478 174.227 174.600 0.176 0.000 1.227 72 S CA -1.113 57.183 58.200 0.160 0.000 1.050 72 S CB 1.226 64.480 63.200 0.089 0.000 0.939 72 S HN 0.388 nan 8.310 nan 0.000 0.490 73 P HA 0.137 nan 4.420 nan 0.000 0.223 73 P C 0.954 178.151 177.300 -0.171 0.000 1.151 73 P CA 1.005 63.952 63.100 -0.255 0.000 0.787 73 P CB -0.519 30.840 31.700 -0.569 0.000 0.788 74 G N 0.154 108.931 108.800 -0.037 0.000 2.642 74 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.231 74 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.231 74 G C 0.786 175.702 174.900 0.028 0.000 1.338 74 G CA 0.043 45.142 45.100 -0.003 0.000 0.883 74 G HN 0.412 nan 8.290 nan 0.000 0.570 75 A N -0.977 121.880 122.820 0.061 0.000 2.169 75 A HA 0.432 4.752 4.320 -0.001 0.000 0.210 75 A C 0.729 178.367 177.584 0.090 0.000 1.168 75 A CA 1.446 53.565 52.037 0.137 0.000 0.813 75 A CB 0.088 19.175 19.000 0.145 0.000 0.861 75 A HN 0.645 nan 8.150 nan 0.000 0.481 76 D N 0.983 121.391 120.400 0.014 0.000 2.255 76 D HA 0.500 5.140 4.640 -0.001 0.000 0.249 76 D C -0.035 176.140 176.300 -0.208 0.000 1.078 76 D CA 0.168 54.134 54.000 -0.057 0.000 0.896 76 D CB 0.881 41.680 40.800 -0.002 0.000 1.194 76 D HN 0.073 nan 8.370 nan 0.000 0.429 77 R N 0.406 120.747 120.500 -0.264 0.000 2.698 77 R HA 0.506 4.846 4.340 -0.001 0.000 0.275 77 R C -0.881 175.166 176.300 -0.422 0.000 1.001 77 R CA -0.969 54.910 56.100 -0.369 0.000 0.896 77 R CB 1.785 31.849 30.300 -0.394 0.000 1.218 77 R HN 0.316 nan 8.270 nan 0.000 0.462 78 V N -1.018 118.681 119.914 -0.359 0.000 2.513 78 V HA 0.703 4.822 4.120 -0.001 0.000 0.299 78 V C -0.058 175.813 176.094 -0.372 0.000 1.035 78 V CA -0.863 61.238 62.300 -0.331 0.000 0.889 78 V CB 1.979 33.718 31.823 -0.140 0.000 0.988 78 V HN 0.350 nan 8.190 nan 0.000 0.440 79 V N 6.118 125.713 119.914 -0.531 0.000 2.417 79 V HA 0.706 4.826 4.120 -0.001 0.000 0.291 79 V C -0.308 175.522 176.094 -0.441 0.000 1.024 79 V CA -0.253 61.634 62.300 -0.688 0.000 0.861 79 V CB 1.045 32.201 31.823 -1.112 0.000 0.985 79 V HN 0.979 nan 8.190 nan 0.000 0.436 80 F N 3.098 122.921 119.950 -0.211 0.000 2.603 80 F HA 0.857 5.384 4.527 -0.000 0.000 0.317 80 F C -0.379 175.458 175.800 0.062 0.000 1.066 80 F CA -1.350 56.583 58.000 -0.111 0.000 0.941 80 F CB 1.255 40.197 39.000 -0.097 0.000 1.291 80 F HN 0.489 nan 8.300 nan 0.000 0.472 81 N N -0.468 118.454 118.700 0.370 0.000 2.725 81 N HA 0.270 5.009 4.740 -0.001 0.000 0.312 81 N C 0.118 175.852 175.510 0.375 0.000 1.295 81 N CA -0.546 52.685 53.050 0.303 0.000 0.914 81 N CB 0.153 38.714 38.487 0.124 0.000 1.177 81 N HN 0.755 nan 8.380 nan 0.000 0.601 82 E N -0.969 119.406 120.200 0.292 0.000 2.338 82 E HA -0.040 4.310 4.350 -0.001 0.000 0.197 82 E C 0.108 176.823 176.600 0.192 0.000 1.007 82 E CA 0.642 57.239 56.400 0.329 0.000 0.849 82 E CB -0.231 29.650 29.700 0.303 0.000 0.774 82 E HN 0.457 nan 8.360 nan 0.000 0.506 83 N N 1.511 120.238 118.700 0.046 0.000 2.383 83 N HA -0.067 4.672 4.740 -0.001 0.000 0.192 83 N C 0.141 175.480 175.510 -0.285 0.000 1.141 83 N CA 0.190 53.196 53.050 -0.073 0.000 0.851 83 N CB 0.087 38.550 38.487 -0.040 0.000 0.976 83 N HN 0.095 nan 8.380 nan 0.000 0.465 84 N N 1.258 119.700 118.700 -0.429 0.000 2.758 84 N HA -0.205 4.535 4.740 -0.001 0.000 0.248 84 N C -1.121 174.176 175.510 -0.354 0.000 1.076 84 N CA 0.577 53.172 53.050 -0.757 0.000 0.696 84 N CB -1.407 36.245 38.487 -1.391 0.000 0.979 84 N HN 0.433 nan 8.380 nan 0.000 0.550 85 Q N -0.006 119.708 119.800 -0.143 0.000 2.235 85 Q HA 0.483 4.822 4.340 -0.001 0.000 0.256 85 Q C -0.159 175.821 176.000 -0.033 0.000 0.951 85 Q CA -1.084 54.671 55.803 -0.080 0.000 0.890 85 Q CB 1.603 30.320 28.738 -0.034 0.000 1.279 85 Q HN 0.328 nan 8.270 nan 0.000 0.444 86 L N 1.614 122.800 121.223 -0.062 0.000 2.361 86 L HA 0.253 4.593 4.340 -0.001 0.000 0.278 86 L C 0.291 177.064 176.870 -0.163 0.000 1.113 86 L CA 0.665 55.447 54.840 -0.097 0.000 0.849 86 L CB 0.647 42.646 42.059 -0.100 0.000 1.155 86 L HN 0.846 nan 8.230 nan 0.000 0.452 87 A N 3.749 126.368 122.820 -0.335 0.000 1.997 87 A HA 0.667 4.987 4.320 -0.001 0.000 0.212 87 A C 0.936 178.081 177.584 -0.730 0.000 1.178 87 A CA 0.807 52.474 52.037 -0.617 0.000 0.698 87 A CB -0.379 17.942 19.000 -1.132 0.000 0.842 87 A HN 1.022 nan 8.150 nan 0.000 0.458 88 G N -2.495 105.903 108.800 -0.669 0.000 2.316 88 G HA2 0.437 4.397 3.960 -0.001 0.000 0.296 88 G HA3 0.437 4.397 3.960 -0.001 0.000 0.296 88 G C -1.818 172.774 174.900 -0.513 0.000 1.399 88 G CA -0.050 44.780 45.100 -0.450 0.000 0.833 88 G HN 0.549 nan 8.290 nan 0.000 0.565 89 V N 1.456 121.106 119.914 -0.441 0.000 2.407 89 V HA 0.677 4.797 4.120 -0.001 0.000 0.291 89 V C 0.396 176.280 176.094 -0.350 0.000 1.018 89 V CA -0.529 61.486 62.300 -0.476 0.000 0.842 89 V CB 0.801 32.244 31.823 -0.633 0.000 0.996 89 V HN 0.927 nan 8.190 nan 0.000 0.426 90 I N 1.556 121.883 120.570 -0.404 0.000 3.108 90 I HA 0.969 5.138 4.170 -0.001 0.000 0.312 90 I C -0.497 175.544 176.117 -0.128 0.000 1.095 90 I CA -0.514 60.596 61.300 -0.318 0.000 1.000 90 I CB 2.693 40.339 38.000 -0.590 0.000 1.229 90 I HN 0.552 nan 8.210 nan 0.000 0.454 91 T N -0.573 114.028 114.554 0.079 0.000 2.868 91 T HA 0.391 4.741 4.350 -0.001 0.000 0.306 91 T C 0.058 174.868 174.700 0.184 0.000 1.224 91 T CA -0.363 61.826 62.100 0.147 0.000 1.012 91 T CB 1.385 70.314 68.868 0.103 0.000 1.221 91 T HN 0.735 nan 8.240 nan 0.000 0.499 92 H N 1.419 120.562 119.070 0.122 0.000 2.512 92 H HA 0.186 4.741 4.556 -0.001 0.000 0.279 92 H C 0.739 176.065 175.328 -0.004 0.000 0.999 92 H CA 0.746 56.757 56.048 -0.062 0.000 1.283 92 H CB 0.038 29.715 29.762 -0.141 0.000 1.421 92 H HN 0.511 nan 8.280 nan 0.000 0.554 93 T N 0.558 115.205 114.554 0.155 0.000 2.793 93 T HA 0.263 4.612 4.350 -0.001 0.000 0.289 93 T C 1.243 175.998 174.700 0.092 0.000 0.956 93 T CA 0.920 63.080 62.100 0.101 0.000 1.177 93 T CB 0.347 69.266 68.868 0.085 0.000 0.897 93 T HN 0.635 nan 8.240 nan 0.000 0.533 94 G N 2.101 110.945 108.800 0.073 0.000 2.213 94 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.226 94 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.226 94 G C 0.225 175.171 174.900 0.076 0.000 0.992 94 G CA -0.145 44.997 45.100 0.069 0.000 0.632 94 G HN 1.110 nan 8.290 nan 0.000 0.511 95 A N -0.048 122.826 122.820 0.090 0.000 2.269 95 A HA 0.866 5.186 4.320 -0.001 0.000 0.319 95 A C 0.430 178.049 177.584 0.058 0.000 1.110 95 A CA 0.568 52.662 52.037 0.094 0.000 0.847 95 A CB 1.134 20.215 19.000 0.136 0.000 1.161 95 A HN 0.945 nan 8.150 nan 0.000 0.497 96 S N -0.255 115.476 115.700 0.051 0.000 2.525 96 S HA 0.678 5.147 4.470 -0.001 0.000 0.290 96 S C 0.675 175.287 174.600 0.020 0.000 1.152 96 S CA 0.326 58.541 58.200 0.026 0.000 1.072 96 S CB 1.111 64.325 63.200 0.024 0.000 1.027 96 S HN 2.229 nan 8.310 nan 0.000 0.500 97 G N 3.086 111.883 108.800 -0.005 0.000 2.601 97 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.252 97 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.252 97 G C -0.079 174.801 174.900 -0.033 0.000 1.294 97 G CA -0.130 44.962 45.100 -0.013 0.000 0.912 97 G HN 0.703 nan 8.290 nan 0.000 0.574 98 N N 2.333 121.034 118.700 0.001 0.000 3.254 98 N HA 0.182 4.921 4.740 -0.001 0.000 0.308 98 N C -0.080 175.492 175.510 0.104 0.000 1.281 98 N CA 0.193 53.250 53.050 0.012 0.000 1.212 98 N CB -0.995 37.551 38.487 0.099 0.000 1.478 98 N HN 0.526 nan 8.380 nan 0.000 0.548 99 N N 0.259 118.989 118.700 0.051 0.000 2.697 99 N HA 0.434 5.173 4.740 -0.001 0.000 0.272 99 N C -1.183 174.303 175.510 -0.040 0.000 1.381 99 N CA -0.304 52.813 53.050 0.113 0.000 0.797 99 N CB 0.963 39.549 38.487 0.166 0.000 1.523 99 N HN -0.021 nan 8.380 nan 0.000 0.518 100 F N -0.062 120.079 119.950 0.319 0.000 2.611 100 F HA 0.621 5.148 4.527 -0.000 0.000 0.324 100 F C 0.174 176.173 175.800 0.330 0.000 1.061 100 F CA -0.924 57.221 58.000 0.242 0.000 0.954 100 F CB 1.468 40.563 39.000 0.159 0.000 1.301 100 F HN 0.116 nan 8.300 nan 0.000 0.482 101 V N -2.012 118.141 119.914 0.399 0.000 2.962 101 V HA 0.626 4.746 4.120 -0.001 0.000 0.313 101 V C -0.822 175.354 176.094 0.137 0.000 1.099 101 V CA -1.153 61.323 62.300 0.295 0.000 0.971 101 V CB 1.710 33.648 31.823 0.190 0.000 1.028 101 V HN 0.774 nan 8.190 nan 0.000 0.430 102 E N 1.206 121.451 120.200 0.076 0.000 2.354 102 E HA 0.340 4.690 4.350 -0.001 0.000 0.269 102 E C -0.709 175.906 176.600 0.024 0.000 1.036 102 E CA -0.492 55.876 56.400 -0.054 0.000 0.876 102 E CB 1.185 30.861 29.700 -0.041 0.000 1.009 102 E HN 0.816 nan 8.360 nan 0.000 0.416 103 c N 3.340 121.950 118.600 0.018 0.000 2.576 103 c HA 0.179 4.749 4.570 -0.001 0.000 0.401 103 c C 1.231 175.400 174.090 0.131 0.000 1.314 103 c CA -0.648 55.736 56.329 0.092 0.000 1.855 103 c CB -0.994 41.590 42.510 0.122 0.000 2.537 103 c HN 0.725 nan 8.230 nan 0.000 0.578 104 T N 0.000 114.616 114.554 0.104 0.000 3.816 104 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 104 T CA 0.000 62.148 62.100 0.079 0.000 1.349 104 T CB 0.000 68.900 68.868 0.054 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658