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 1dva_1_L DATA FIRST_RESID 42 DATA SEQUENCE ISYSDGDQcA SSPcQNGGSc KDQLQSYIcF cLPAFEGRNc ETHKDDQLIc DATA SEQUENCE VNENGGcEQY cSDHTGTKRS cRcHEGYSLL ADGVScTPTV EYPCGKIPIL DATA SEQUENCE E 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 42 I HA 0.000 nan 4.170 nan 0.000 0.288 42 I C 0.000 176.159 176.117 0.070 0.000 1.063 42 I CA 0.000 61.338 61.300 0.063 0.000 1.566 42 I CB 0.000 38.025 38.000 0.042 0.000 1.214 43 S N 0.296 116.042 115.700 0.077 0.000 2.461 43 S HA -0.029 4.445 4.470 0.006 0.000 0.228 43 S C 1.595 176.242 174.600 0.079 0.000 1.005 43 S CA 1.215 59.454 58.200 0.065 0.000 0.942 43 S CB -0.117 63.119 63.200 0.060 0.000 0.776 43 S HN 0.464 nan 8.310 nan 0.000 0.514 44 Y N 2.809 123.114 120.300 0.008 0.000 2.177 44 Y HA -0.105 4.449 4.550 0.006 0.000 0.291 44 Y C 2.537 178.442 175.900 0.008 0.000 1.117 44 Y CA 1.548 59.652 58.100 0.007 0.000 1.114 44 Y CB -0.545 37.918 38.460 0.006 0.000 1.017 44 Y HN 0.306 nan 8.280 nan 0.000 0.505 45 S N -0.294 115.527 115.700 0.201 0.000 2.465 45 S HA -0.194 4.280 4.470 0.006 0.000 0.241 45 S C 1.511 176.100 174.600 -0.017 0.000 1.000 45 S CA 1.216 59.473 58.200 0.096 0.000 0.964 45 S CB -0.613 62.663 63.200 0.126 0.000 0.763 45 S HN 0.586 nan 8.310 nan 0.000 0.512 46 D N 2.106 122.493 120.400 -0.022 0.000 2.120 46 D HA 0.249 4.892 4.640 0.006 0.000 0.216 46 D C 1.213 177.477 176.300 -0.060 0.000 0.999 46 D CA 1.925 55.909 54.000 -0.026 0.000 0.903 46 D CB -0.961 39.834 40.800 -0.008 0.000 1.104 46 D HN 0.704 nan 8.370 nan 0.000 0.466 47 G N -0.578 108.167 108.800 -0.092 0.000 2.757 47 G HA2 -0.188 3.776 3.960 0.006 0.000 0.638 47 G HA3 -0.188 3.776 3.960 0.006 0.000 0.638 47 G C -0.909 173.965 174.900 -0.044 0.000 1.344 47 G CA -0.002 45.041 45.100 -0.094 0.000 0.855 47 G HN 0.525 nan 8.290 nan 0.000 0.537 48 D N -0.146 120.230 120.400 -0.040 0.000 2.428 48 D HA 0.561 5.205 4.640 0.006 0.000 0.221 48 D C 1.464 177.756 176.300 -0.013 0.000 1.123 48 D CA -0.327 53.661 54.000 -0.019 0.000 0.869 48 D CB 1.095 41.880 40.800 -0.025 0.000 1.032 48 D HN 0.384 nan 8.370 nan 0.000 0.506 49 Q N 1.551 121.361 119.800 0.018 0.000 2.369 49 Q HA 0.012 4.355 4.340 0.006 0.000 0.206 49 Q C 1.463 177.437 176.000 -0.043 0.000 0.963 49 Q CA 0.626 56.451 55.803 0.037 0.000 0.894 49 Q CB -0.001 28.824 28.738 0.145 0.000 0.965 49 Q HN 0.561 nan 8.270 nan 0.000 0.475 50 c N -0.165 118.405 118.600 -0.051 0.000 2.511 50 c HA 0.160 4.733 4.570 0.006 0.000 0.277 50 c C 2.295 176.306 174.090 -0.131 0.000 1.451 50 c CA 0.178 56.428 56.329 -0.131 0.000 1.735 50 c CB -1.424 41.058 42.510 -0.048 0.000 1.704 50 c HN 0.583 nan 8.230 nan 0.000 0.571 51 A N 1.016 123.778 122.820 -0.096 0.000 1.933 51 A HA -0.133 4.191 4.320 0.006 0.000 0.218 51 A C 2.225 179.751 177.584 -0.096 0.000 1.175 51 A CA 1.978 53.967 52.037 -0.080 0.000 0.628 51 A CB -0.649 18.317 19.000 -0.056 0.000 0.814 51 A HN 0.676 nan 8.150 nan 0.000 0.444 52 S N -0.421 115.203 115.700 -0.126 0.000 2.720 52 S HA 0.097 4.570 4.470 0.006 0.000 0.222 52 S C 0.618 175.126 174.600 -0.153 0.000 0.958 52 S CA 0.768 58.895 58.200 -0.123 0.000 0.943 52 S CB -0.949 62.186 63.200 -0.108 0.000 0.779 52 S HN 0.804 nan 8.310 nan 0.000 0.526 53 S N 2.235 117.832 115.700 -0.171 0.000 3.486 53 S HA -0.089 4.385 4.470 0.006 0.000 0.371 53 S C -1.001 173.485 174.600 -0.189 0.000 1.001 53 S CA 0.826 58.929 58.200 -0.161 0.000 1.164 53 S CB -1.638 61.501 63.200 -0.102 0.000 0.911 53 S HN 0.683 nan 8.310 nan 0.000 0.472 54 P HA -0.036 nan 4.420 nan 0.000 0.221 54 P C 0.223 177.439 177.300 -0.139 0.000 1.145 54 P CA 0.592 63.536 63.100 -0.260 0.000 0.795 54 P CB -0.356 31.019 31.700 -0.541 0.000 0.775 55 c N 1.751 120.267 118.600 -0.140 0.000 2.619 55 c HA 0.216 4.790 4.570 0.006 0.000 0.389 55 c C 1.176 175.212 174.090 -0.090 0.000 1.314 55 c CA -0.289 56.001 56.329 -0.064 0.000 1.678 55 c CB -1.789 40.705 42.510 -0.027 0.000 2.398 55 c HN 0.316 nan 8.230 nan 0.000 0.582 56 Q N 1.646 121.379 119.800 -0.112 0.000 2.177 56 Q HA 0.224 4.567 4.340 0.006 0.000 0.183 56 Q C 0.895 176.725 176.000 -0.283 0.000 1.040 56 Q CA -0.466 55.232 55.803 -0.175 0.000 1.089 56 Q CB 0.339 28.969 28.738 -0.179 0.000 1.130 56 Q HN 0.696 nan 8.270 nan 0.000 0.575 57 N N -0.191 118.260 118.700 -0.416 0.000 2.654 57 N HA -0.254 4.489 4.740 0.006 0.000 0.248 57 N C -0.159 175.151 175.510 -0.333 0.000 1.116 57 N CA 1.072 53.735 53.050 -0.645 0.000 0.730 57 N CB -1.167 36.223 38.487 -1.829 0.000 1.040 57 N HN 0.916 nan 8.380 nan 0.000 0.548 58 G N -1.088 107.606 108.800 -0.177 0.000 2.326 58 G HA2 -0.111 3.852 3.960 0.006 0.000 0.286 58 G HA3 -0.111 3.852 3.960 0.006 0.000 0.286 58 G C 0.414 175.298 174.900 -0.026 0.000 1.096 58 G CA 0.288 45.344 45.100 -0.072 0.000 1.003 58 G HN 0.753 nan 8.290 nan 0.000 0.503 59 G N -0.785 107.999 108.800 -0.027 0.000 2.491 59 G HA2 0.687 4.650 3.960 0.006 0.000 0.327 59 G HA3 0.687 4.650 3.960 0.006 0.000 0.327 59 G C 0.137 175.079 174.900 0.071 0.000 1.189 59 G CA 0.201 45.326 45.100 0.041 0.000 0.956 59 G HN 0.712 nan 8.290 nan 0.000 0.491 60 S N -1.368 114.423 115.700 0.152 0.000 2.562 60 S HA 0.362 4.835 4.470 0.006 0.000 0.275 60 S C -0.361 174.388 174.600 0.247 0.000 1.281 60 S CA -0.342 57.959 58.200 0.168 0.000 1.045 60 S CB 1.087 64.384 63.200 0.162 0.000 0.962 60 S HN 0.693 nan 8.310 nan 0.000 0.503 61 c N 4.169 122.869 118.600 0.168 0.000 2.319 61 c HA 0.631 5.205 4.570 0.006 0.000 0.323 61 c C -0.366 173.841 174.090 0.196 0.000 1.277 61 c CA -0.841 55.586 56.329 0.164 0.000 1.517 61 c CB -0.133 42.392 42.510 0.024 0.000 2.206 61 c HN 0.851 nan 8.230 nan 0.000 0.486 62 K N 4.049 124.622 120.400 0.288 0.000 2.334 62 K HA 0.344 4.667 4.320 0.006 0.000 0.265 62 K C -0.323 176.390 176.600 0.189 0.000 1.039 62 K CA -0.054 56.387 56.287 0.257 0.000 0.920 62 K CB 0.522 33.280 32.500 0.430 0.000 1.160 62 K HN 0.839 nan 8.250 nan 0.000 0.451 63 D N 2.701 123.177 120.400 0.126 0.000 2.443 63 D HA 0.026 4.670 4.640 0.006 0.000 0.239 63 D C -0.359 175.998 176.300 0.096 0.000 1.136 63 D CA 0.795 54.859 54.000 0.106 0.000 0.879 63 D CB 0.647 41.482 40.800 0.059 0.000 1.195 63 D HN 0.394 nan 8.370 nan 0.000 0.443 64 Q N 1.635 121.490 119.800 0.091 0.000 2.893 64 Q HA 0.295 4.638 4.340 0.006 0.000 0.331 64 Q C -0.737 175.288 176.000 0.041 0.000 0.893 64 Q CA -1.048 54.791 55.803 0.059 0.000 0.783 64 Q CB 0.783 29.550 28.738 0.049 0.000 1.440 64 Q HN 0.453 nan 8.270 nan 0.000 0.508 65 L N 2.660 123.898 121.223 0.025 0.000 2.565 65 L HA 0.016 4.359 4.340 0.006 0.000 0.275 65 L C 0.256 177.133 176.870 0.012 0.000 1.137 65 L CA 0.880 55.730 54.840 0.017 0.000 0.915 65 L CB -0.214 41.852 42.059 0.012 0.000 1.232 65 L HN 0.705 nan 8.230 nan 0.000 0.473 66 Q N 1.512 121.323 119.800 0.018 0.000 2.437 66 Q HA -0.264 4.080 4.340 0.006 0.000 0.274 66 Q C -0.011 175.996 176.000 0.012 0.000 1.165 66 Q CA 0.942 56.755 55.803 0.017 0.000 0.925 66 Q CB -1.038 27.705 28.738 0.008 0.000 1.327 66 Q HN 0.828 nan 8.270 nan 0.000 0.505 67 S N -1.843 113.872 115.700 0.025 0.000 2.669 67 S HA 0.724 5.198 4.470 0.006 0.000 0.266 67 S C -1.651 172.981 174.600 0.054 0.000 1.149 67 S CA -0.471 57.717 58.200 -0.019 0.000 0.842 67 S CB 1.432 64.566 63.200 -0.111 0.000 1.160 67 S HN 0.644 nan 8.310 nan 0.000 0.487 68 Y N -0.934 119.356 120.300 -0.017 0.000 2.638 68 Y HA 0.873 5.427 4.550 0.006 0.000 0.335 68 Y C -1.674 174.201 175.900 -0.041 0.000 1.155 68 Y CA -1.449 56.643 58.100 -0.014 0.000 1.046 68 Y CB 0.720 39.174 38.460 -0.009 0.000 1.303 68 Y HN 0.794 nan 8.280 nan 0.000 0.460 69 I N 1.767 122.418 120.570 0.135 0.000 2.582 69 I HA 0.478 4.651 4.170 0.006 0.000 0.292 69 I C -1.129 174.986 176.117 -0.002 0.000 1.066 69 I CA -0.807 60.459 61.300 -0.057 0.000 1.053 69 I CB 2.097 39.966 38.000 -0.219 0.000 1.241 69 I HN 0.727 nan 8.210 nan 0.000 0.421 70 c N 5.470 124.014 118.600 -0.093 0.000 2.273 70 c HA 0.510 5.083 4.570 0.006 0.000 0.328 70 c C -0.235 173.714 174.090 -0.235 0.000 1.275 70 c CA -0.463 55.842 56.329 -0.041 0.000 1.704 70 c CB -0.349 42.188 42.510 0.045 0.000 2.326 70 c HN 0.407 nan 8.230 nan 0.000 0.517 71 F N 2.438 122.416 119.950 0.046 0.000 2.410 71 F HA 0.440 4.971 4.527 0.007 0.000 0.349 71 F C 0.845 176.668 175.800 0.038 0.000 1.117 71 F CA -0.212 57.811 58.000 0.037 0.000 1.104 71 F CB 0.609 39.627 39.000 0.030 0.000 1.122 71 F HN 0.537 nan 8.300 nan 0.000 0.483 72 c N 3.330 122.026 118.600 0.160 0.000 2.354 72 c HA 0.671 5.245 4.570 0.006 0.000 0.381 72 c C 0.359 174.547 174.090 0.163 0.000 1.240 72 c CA -1.174 55.241 56.329 0.143 0.000 2.089 72 c CB 1.044 43.630 42.510 0.127 0.000 2.234 72 c HN 0.617 nan 8.230 nan 0.000 0.544 73 L N 1.999 123.341 121.223 0.197 0.000 2.416 73 L HA 0.310 4.654 4.340 0.006 0.000 0.262 73 L C -1.019 175.923 176.870 0.119 0.000 1.093 73 L CA -1.261 53.683 54.840 0.173 0.000 0.801 73 L CB 0.471 42.679 42.059 0.249 0.000 1.191 73 L HN 0.499 nan 8.230 nan 0.000 0.459 74 P HA -0.240 nan 4.420 nan 0.000 0.215 74 P C 1.080 178.336 177.300 -0.072 0.000 1.157 74 P CA 1.675 64.777 63.100 0.002 0.000 0.874 74 P CB 0.080 31.775 31.700 -0.009 0.000 0.790 75 A N -1.792 120.917 122.820 -0.184 0.000 2.225 75 A HA -0.007 4.317 4.320 0.006 0.000 0.215 75 A C 0.673 177.809 177.584 -0.746 0.000 1.164 75 A CA 0.904 52.659 52.037 -0.469 0.000 0.710 75 A CB -1.040 17.578 19.000 -0.638 0.000 0.780 75 A HN 0.140 nan 8.150 nan 0.000 0.473 76 F N -1.317 118.607 119.950 -0.043 0.000 2.620 76 F HA 0.569 5.099 4.527 0.005 0.000 0.320 76 F C 0.158 175.939 175.800 -0.030 0.000 1.069 76 F CA -0.996 56.962 58.000 -0.070 0.000 0.953 76 F CB 1.594 40.526 39.000 -0.112 0.000 1.322 76 F HN 0.305 nan 8.300 nan 0.000 0.479 77 E N 0.010 120.335 120.200 0.209 0.000 2.430 77 E HA 0.768 5.122 4.350 0.006 0.000 0.279 77 E C -0.872 175.778 176.600 0.083 0.000 1.003 77 E CA -1.392 55.074 56.400 0.109 0.000 0.801 77 E CB 2.445 32.193 29.700 0.079 0.000 1.313 77 E HN 1.030 nan 8.360 nan 0.000 0.459 78 G N 0.526 109.351 108.800 0.042 0.000 2.428 78 G HA2 -0.115 3.849 3.960 0.006 0.000 0.681 78 G HA3 -0.115 3.849 3.960 0.006 0.000 0.681 78 G C 0.018 174.918 174.900 -0.000 0.000 1.340 78 G CA -0.224 44.891 45.100 0.024 0.000 0.915 78 G HN 0.485 nan 8.290 nan 0.000 0.645 79 R N 0.129 120.625 120.500 -0.008 0.000 2.117 79 R HA -0.122 4.221 4.340 0.006 0.000 0.243 79 R C 0.959 177.276 176.300 0.027 0.000 1.143 79 R CA 2.012 58.096 56.100 -0.026 0.000 0.968 79 R CB -0.140 30.141 30.300 -0.033 0.000 0.863 79 R HN 0.509 nan 8.270 nan 0.000 0.444 80 N N -1.088 117.638 118.700 0.044 0.000 2.541 80 N HA 0.131 4.875 4.740 0.006 0.000 0.297 80 N C -0.465 175.041 175.510 -0.007 0.000 1.503 80 N CA -0.033 53.050 53.050 0.053 0.000 0.919 80 N CB 0.494 39.018 38.487 0.062 0.000 1.305 80 N HN 0.118 nan 8.380 nan 0.000 0.501 81 c N 1.210 119.807 118.600 -0.004 0.000 3.893 81 c HA -0.173 4.401 4.570 0.006 0.000 0.292 81 c C 2.018 176.064 174.090 -0.073 0.000 1.490 81 c CA 0.855 57.176 56.329 -0.014 0.000 2.043 81 c CB -1.966 40.519 42.510 -0.042 0.000 1.291 81 c HN 0.636 nan 8.230 nan 0.000 0.711 82 E N 0.252 120.437 120.200 -0.026 0.000 2.516 82 E HA -0.055 4.299 4.350 0.006 0.000 0.199 82 E C 0.397 177.040 176.600 0.071 0.000 1.069 82 E CA 0.949 57.338 56.400 -0.018 0.000 0.876 82 E CB 0.093 29.800 29.700 0.011 0.000 0.843 82 E HN 0.718 nan 8.360 nan 0.000 0.530 83 T N 0.198 114.831 114.554 0.133 0.000 2.907 83 T HA 0.427 4.781 4.350 0.006 0.000 0.290 83 T C -1.278 173.641 174.700 0.365 0.000 1.066 83 T CA -0.675 61.587 62.100 0.270 0.000 1.012 83 T CB 1.178 70.153 68.868 0.179 0.000 1.184 83 T HN 0.139 nan 8.240 nan 0.000 0.522 84 H N 1.172 120.377 119.070 0.225 0.000 2.488 84 H HA 0.400 4.959 4.556 0.006 0.000 0.322 84 H C -0.061 175.272 175.328 0.008 0.000 1.078 84 H CA -1.234 54.882 56.048 0.113 0.000 1.260 84 H CB 0.727 30.530 29.762 0.069 0.000 1.425 84 H HN 0.274 nan 8.280 nan 0.000 0.471 85 K N 1.500 121.904 120.400 0.008 0.000 1.981 85 K HA -0.036 4.288 4.320 0.006 0.000 0.220 85 K C -0.265 176.337 176.600 0.003 0.000 1.176 85 K CA -0.091 56.195 56.287 -0.002 0.000 1.181 85 K CB -0.583 31.887 32.500 -0.050 0.000 1.218 85 K HN 0.471 nan 8.250 nan 0.000 0.260 86 D N 2.482 122.899 120.400 0.028 0.000 2.451 86 D HA -0.125 4.518 4.640 0.006 0.000 0.254 86 D C 0.019 176.322 176.300 0.005 0.000 1.204 86 D CA 0.309 54.318 54.000 0.015 0.000 0.896 86 D CB 0.528 41.340 40.800 0.020 0.000 1.136 86 D HN 0.576 nan 8.370 nan 0.000 0.499 87 D N 2.562 122.960 120.400 -0.004 0.000 2.219 87 D HA -0.191 4.453 4.640 0.006 0.000 0.205 87 D C 0.976 177.275 176.300 -0.002 0.000 0.970 87 D CA 0.832 54.828 54.000 -0.006 0.000 0.851 87 D CB 0.424 41.217 40.800 -0.012 0.000 0.943 87 D HN 0.667 nan 8.370 nan 0.000 0.488 88 Q N 0.340 120.139 119.800 -0.002 0.000 2.286 88 Q HA 0.159 4.503 4.340 0.006 0.000 0.281 88 Q C 0.653 176.653 176.000 0.001 0.000 0.897 88 Q CA -0.117 55.685 55.803 -0.002 0.000 1.023 88 Q CB 0.464 29.200 28.738 -0.003 0.000 1.151 88 Q HN 0.016 nan 8.270 nan 0.000 0.445 89 L N 0.224 121.449 121.223 0.004 0.000 2.818 89 L HA 0.474 4.818 4.340 0.006 0.000 0.243 89 L C -0.556 176.317 176.870 0.004 0.000 1.185 89 L CA -0.398 54.446 54.840 0.007 0.000 0.988 89 L CB 0.308 42.377 42.059 0.016 0.000 1.292 89 L HN 0.350 nan 8.230 nan 0.000 0.519 90 I N -0.652 119.918 120.570 -0.001 0.000 2.556 90 I HA -0.040 4.133 4.170 0.006 0.000 0.284 90 I C 1.789 177.900 176.117 -0.010 0.000 1.114 90 I CA -0.104 61.191 61.300 -0.007 0.000 1.418 90 I CB 0.793 38.788 38.000 -0.009 0.000 1.394 90 I HN 0.235 nan 8.210 nan 0.000 0.552 91 c N 4.285 122.876 118.600 -0.016 0.000 2.367 91 c HA -0.257 4.316 4.570 0.006 0.000 0.266 91 c C 2.670 176.755 174.090 -0.009 0.000 1.108 91 c CA 1.526 57.847 56.329 -0.013 0.000 1.845 91 c CB -0.870 41.627 42.510 -0.021 0.000 2.155 91 c HN 0.809 nan 8.230 nan 0.000 0.446 92 V N 1.317 121.225 119.914 -0.010 0.000 2.660 92 V HA -0.145 3.979 4.120 0.006 0.000 0.257 92 V C 0.802 176.892 176.094 -0.007 0.000 1.088 92 V CA 2.074 64.369 62.300 -0.008 0.000 1.106 92 V CB -0.580 31.239 31.823 -0.008 0.000 0.686 92 V HN 0.700 nan 8.190 nan 0.000 0.481 93 N N 1.205 119.901 118.700 -0.007 0.000 2.589 93 N HA 0.165 4.909 4.740 0.006 0.000 0.232 93 N C 0.213 175.718 175.510 -0.008 0.000 1.015 93 N CA -0.033 53.013 53.050 -0.007 0.000 0.931 93 N CB 0.191 38.674 38.487 -0.006 0.000 1.150 93 N HN 0.277 nan 8.380 nan 0.000 0.512 94 E N 1.801 121.995 120.200 -0.010 0.000 2.971 94 E HA -0.336 4.018 4.350 0.006 0.000 0.278 94 E C -0.331 176.260 176.600 -0.015 0.000 1.009 94 E CA 0.675 57.067 56.400 -0.013 0.000 0.862 94 E CB -1.948 27.745 29.700 -0.011 0.000 1.436 94 E HN 0.902 nan 8.360 nan 0.000 0.434 95 N N -0.586 118.106 118.700 -0.013 0.000 2.735 95 N HA -0.246 4.498 4.740 0.006 0.000 0.248 95 N C 0.672 176.177 175.510 -0.008 0.000 1.083 95 N CA 2.214 55.257 53.050 -0.013 0.000 0.703 95 N CB -1.200 37.272 38.487 -0.025 0.000 1.005 95 N HN 0.756 nan 8.380 nan 0.000 0.550 96 G N -1.436 107.361 108.800 -0.005 0.000 2.244 96 G HA2 -0.090 3.874 3.960 0.006 0.000 0.274 96 G HA3 -0.090 3.874 3.960 0.006 0.000 0.274 96 G C 1.599 176.501 174.900 0.002 0.000 1.002 96 G CA 1.268 46.369 45.100 0.001 0.000 0.740 96 G HN 1.819 nan 8.290 nan 0.000 0.516 97 G N -2.408 106.390 108.800 -0.005 0.000 2.225 97 G HA2 -0.240 3.723 3.960 0.006 0.000 0.254 97 G HA3 -0.240 3.723 3.960 0.006 0.000 0.254 97 G C 0.875 175.770 174.900 -0.010 0.000 0.988 97 G CA 0.525 45.621 45.100 -0.006 0.000 0.625 97 G HN 1.584 nan 8.290 nan 0.000 0.527 98 c N 1.675 120.270 118.600 -0.008 0.000 2.523 98 c HA 0.310 4.884 4.570 0.006 0.000 0.406 98 c C 2.091 176.155 174.090 -0.043 0.000 1.449 98 c CA 0.956 57.278 56.329 -0.011 0.000 1.588 98 c CB 0.304 42.816 42.510 0.002 0.000 2.514 98 c HN 0.711 nan 8.230 nan 0.000 0.606 99 E N 1.852 122.022 120.200 -0.050 0.000 2.106 99 E HA -0.169 4.184 4.350 0.006 0.000 0.192 99 E C 1.555 178.062 176.600 -0.154 0.000 0.984 99 E CA 1.408 57.757 56.400 -0.084 0.000 0.806 99 E CB 0.194 29.852 29.700 -0.072 0.000 0.750 99 E HN 0.863 nan 8.360 nan 0.000 0.458 100 Q N -1.526 118.164 119.800 -0.182 0.000 2.435 100 Q HA 0.162 4.505 4.340 0.006 0.000 0.180 100 Q C -0.217 175.508 176.000 -0.459 0.000 0.699 100 Q CA -0.013 55.565 55.803 -0.376 0.000 0.805 100 Q CB 0.614 29.122 28.738 -0.383 0.000 1.157 100 Q HN 0.100 nan 8.270 nan 0.000 0.570 101 Y N -0.573 119.714 120.300 -0.022 0.000 2.549 101 Y HA 0.513 5.066 4.550 0.006 0.000 0.339 101 Y C -0.445 175.450 175.900 -0.009 0.000 1.053 101 Y CA -1.204 56.890 58.100 -0.010 0.000 1.105 101 Y CB 1.986 40.448 38.460 0.003 0.000 1.258 101 Y HN 0.240 nan 8.280 nan 0.000 0.478 102 c N 0.917 119.623 118.600 0.176 0.000 2.783 102 c HA 0.856 5.429 4.570 0.006 0.000 0.312 102 c C -1.003 173.102 174.090 0.025 0.000 1.182 102 c CA -0.251 56.123 56.329 0.075 0.000 1.432 102 c CB 0.777 43.308 42.510 0.035 0.000 1.933 102 c HN 0.787 nan 8.230 nan 0.000 0.473 103 S N 3.149 118.827 115.700 -0.036 0.000 2.547 103 S HA 0.579 5.053 4.470 0.006 0.000 0.281 103 S C -1.470 172.901 174.600 -0.382 0.000 1.118 103 S CA -0.386 57.712 58.200 -0.169 0.000 0.947 103 S CB 1.346 64.453 63.200 -0.155 0.000 1.053 103 S HN 0.850 nan 8.310 nan 0.000 0.482 104 D N 2.170 122.338 120.400 -0.387 0.000 2.225 104 D HA 0.365 5.008 4.640 0.006 0.000 0.249 104 D C -0.560 175.409 176.300 -0.551 0.000 1.052 104 D CA -0.029 53.758 54.000 -0.356 0.000 0.909 104 D CB 0.623 41.335 40.800 -0.147 0.000 1.186 104 D HN 0.491 nan 8.370 nan 0.000 0.431 105 H N 0.200 119.275 119.070 0.008 0.000 3.078 105 H HA 0.117 4.676 4.556 0.005 0.000 0.319 105 H C -0.191 175.141 175.328 0.007 0.000 0.995 105 H CA -0.462 55.590 56.048 0.006 0.000 1.417 105 H CB 1.088 30.854 29.762 0.006 0.000 1.598 105 H HN 0.214 nan 8.280 nan 0.000 0.515 106 T N 1.648 116.260 114.554 0.096 0.000 2.656 106 T HA 0.094 4.448 4.350 0.006 0.000 0.263 106 T C 1.353 176.093 174.700 0.066 0.000 1.017 106 T CA 1.756 63.892 62.100 0.060 0.000 1.216 106 T CB -0.575 68.319 68.868 0.042 0.000 0.989 106 T HN 0.983 nan 8.240 nan 0.000 0.507 107 G N 3.503 112.336 108.800 0.055 0.000 2.157 107 G HA2 -0.195 3.769 3.960 0.006 0.000 0.248 107 G HA3 -0.195 3.769 3.960 0.006 0.000 0.248 107 G C 0.156 175.087 174.900 0.052 0.000 0.979 107 G CA 0.176 45.305 45.100 0.048 0.000 0.650 107 G HN 1.107 nan 8.290 nan 0.000 0.529 108 T N -0.232 114.368 114.554 0.077 0.000 2.933 108 T HA 0.516 4.869 4.350 0.006 0.000 0.305 108 T C -0.166 174.595 174.700 0.102 0.000 1.092 108 T CA -0.393 61.751 62.100 0.073 0.000 1.008 108 T CB 2.356 71.253 68.868 0.048 0.000 1.102 108 T HN 0.556 nan 8.240 nan 0.000 0.469 109 K N 2.451 122.899 120.400 0.079 0.000 2.484 109 K HA 0.103 4.426 4.320 0.006 0.000 0.280 109 K C 0.519 177.192 176.600 0.121 0.000 1.013 109 K CA -0.467 55.868 56.287 0.080 0.000 1.029 109 K CB 0.516 33.054 32.500 0.064 0.000 0.902 109 K HN 0.607 nan 8.250 nan 0.000 0.481 110 R N 2.123 122.678 120.500 0.092 0.000 2.697 110 R HA -0.009 4.334 4.340 0.006 0.000 0.265 110 R C -0.647 175.724 176.300 0.119 0.000 1.009 110 R CA 0.195 56.347 56.100 0.086 0.000 1.099 110 R CB 0.153 30.462 30.300 0.016 0.000 0.965 110 R HN 0.608 nan 8.270 nan 0.000 0.428 111 S N 1.213 117.010 115.700 0.162 0.000 2.578 111 S HA 0.629 5.103 4.470 0.006 0.000 0.301 111 S C -0.328 174.335 174.600 0.104 0.000 1.091 111 S CA -1.031 57.255 58.200 0.143 0.000 1.032 111 S CB 1.154 64.470 63.200 0.194 0.000 1.064 111 S HN 0.677 nan 8.310 nan 0.000 0.508 112 c N 2.189 120.839 118.600 0.084 0.000 2.365 112 c HA 0.794 5.368 4.570 0.006 0.000 0.349 112 c C 0.856 175.005 174.090 0.098 0.000 1.191 112 c CA -0.762 55.616 56.329 0.081 0.000 2.114 112 c CB 0.784 43.328 42.510 0.056 0.000 2.367 112 c HN 1.001 nan 8.230 nan 0.000 0.530 113 R N 0.589 121.168 120.500 0.131 0.000 3.121 113 R HA 0.856 5.199 4.340 0.006 0.000 0.242 113 R C -1.221 175.197 176.300 0.197 0.000 1.402 113 R CA -0.488 55.699 56.100 0.144 0.000 1.042 113 R CB 0.606 30.981 30.300 0.125 0.000 1.410 113 R HN 0.671 nan 8.270 nan 0.000 0.494 114 c N -0.945 117.791 118.600 0.227 0.000 3.318 114 c HA 0.493 5.067 4.570 0.006 0.000 0.329 114 c C -0.655 173.663 174.090 0.381 0.000 1.449 114 c CA -0.715 55.783 56.329 0.282 0.000 1.397 114 c CB 1.793 44.437 42.510 0.223 0.000 1.810 114 c HN 0.716 nan 8.230 nan 0.000 0.449 115 H N 0.704 119.961 119.070 0.312 0.000 2.525 115 H HA 0.415 4.975 4.556 0.007 0.000 0.340 115 H C -0.213 175.322 175.328 0.344 0.000 1.168 115 H CA -0.008 56.245 56.048 0.342 0.000 1.247 115 H CB 1.155 31.138 29.762 0.368 0.000 1.568 115 H HN 0.709 nan 8.280 nan 0.000 0.536 116 E N 0.432 120.738 120.200 0.177 0.000 2.598 116 E HA 0.059 4.413 4.350 0.006 0.000 0.273 116 E C 1.007 177.809 176.600 0.337 0.000 1.029 116 E CA 2.094 58.623 56.400 0.214 0.000 0.985 116 E CB -0.026 29.726 29.700 0.086 0.000 0.988 116 E HN 0.875 nan 8.360 nan 0.000 0.460 117 G N 0.946 109.819 108.800 0.121 0.000 2.180 117 G HA2 -0.308 3.655 3.960 0.006 0.000 0.263 117 G HA3 -0.308 3.655 3.960 0.006 0.000 0.263 117 G C -0.515 174.258 174.900 -0.212 0.000 0.989 117 G CA 0.816 45.890 45.100 -0.044 0.000 0.692 117 G HN 0.354 nan 8.290 nan 0.000 0.526 118 Y N -0.077 120.290 120.300 0.113 0.000 2.524 118 Y HA 0.630 5.181 4.550 0.002 0.000 0.347 118 Y C 0.357 176.305 175.900 0.080 0.000 1.005 118 Y CA -0.457 57.700 58.100 0.095 0.000 1.025 118 Y CB 2.492 41.028 38.460 0.127 0.000 1.275 118 Y HN 0.532 nan 8.280 nan 0.000 0.460 119 S N 1.455 117.293 115.700 0.230 0.000 2.549 119 S HA 0.624 5.097 4.470 0.006 0.000 0.280 119 S C -1.276 173.400 174.600 0.126 0.000 1.109 119 S CA -0.987 57.298 58.200 0.143 0.000 0.905 119 S CB 1.260 64.512 63.200 0.086 0.000 1.081 119 S HN 0.634 nan 8.310 nan 0.000 0.477 120 L N 2.446 123.728 121.223 0.097 0.000 2.601 120 L HA 0.099 4.443 4.340 0.006 0.000 0.277 120 L C 0.136 177.044 176.870 0.063 0.000 1.219 120 L CA -0.102 54.783 54.840 0.076 0.000 0.915 120 L CB 0.153 42.249 42.059 0.062 0.000 1.160 120 L HN 0.636 nan 8.230 nan 0.000 0.494 121 L N 3.586 124.843 121.223 0.057 0.000 2.488 121 L HA 0.402 4.745 4.340 0.006 0.000 0.249 121 L C 1.280 178.172 176.870 0.035 0.000 1.151 121 L CA 1.076 55.944 54.840 0.046 0.000 0.806 121 L CB 0.907 42.993 42.059 0.044 0.000 1.261 121 L HN 0.739 nan 8.230 nan 0.000 0.484 122 A N 0.793 123.631 122.820 0.029 0.000 1.862 122 A HA -0.313 4.010 4.320 0.006 0.000 0.217 122 A C 1.529 179.128 177.584 0.024 0.000 1.251 122 A CA 2.285 54.337 52.037 0.024 0.000 0.673 122 A CB -1.583 17.429 19.000 0.020 0.000 0.843 122 A HN 0.958 nan 8.150 nan 0.000 0.458 123 D N -1.302 119.111 120.400 0.023 0.000 2.346 123 D HA 0.023 4.667 4.640 0.006 0.000 0.202 123 D C 1.308 177.623 176.300 0.026 0.000 1.007 123 D CA 1.954 55.968 54.000 0.022 0.000 0.923 123 D CB -1.076 39.736 40.800 0.019 0.000 0.891 123 D HN 1.572 nan 8.370 nan 0.000 0.460 124 G N -1.272 107.546 108.800 0.029 0.000 2.143 124 G HA2 -0.241 3.723 3.960 0.006 0.000 0.248 124 G HA3 -0.241 3.723 3.960 0.006 0.000 0.248 124 G C 0.817 175.737 174.900 0.034 0.000 0.991 124 G CA 1.053 46.173 45.100 0.034 0.000 0.689 124 G HN 1.101 nan 8.290 nan 0.000 0.522 125 V N -4.390 115.540 119.914 0.027 0.000 3.359 125 V HA 0.543 4.667 4.120 0.006 0.000 0.270 125 V C 0.951 177.051 176.094 0.010 0.000 1.583 125 V CA 0.929 63.240 62.300 0.018 0.000 1.019 125 V CB 0.539 32.369 31.823 0.012 0.000 0.831 125 V HN 0.370 nan 8.190 nan 0.000 0.426 126 S N 0.223 115.934 115.700 0.017 0.000 2.654 126 S HA 0.679 5.152 4.470 0.006 0.000 0.283 126 S C -0.444 174.175 174.600 0.032 0.000 1.180 126 S CA -0.222 57.987 58.200 0.015 0.000 1.021 126 S CB 1.707 64.920 63.200 0.021 0.000 1.018 126 S HN 0.552 nan 8.310 nan 0.000 0.532 127 c N 1.710 120.329 118.600 0.032 0.000 2.364 127 c HA 0.713 5.287 4.570 0.006 0.000 0.324 127 c C 0.562 174.756 174.090 0.172 0.000 1.234 127 c CA -0.702 55.680 56.329 0.088 0.000 1.417 127 c CB 0.914 43.429 42.510 0.008 0.000 2.101 127 c HN 0.850 nan 8.230 nan 0.000 0.466 128 T N 4.912 119.583 114.554 0.196 0.000 2.925 128 T HA 0.661 5.015 4.350 0.006 0.000 0.285 128 T C -2.681 172.145 174.700 0.209 0.000 1.021 128 T CA -1.395 60.813 62.100 0.179 0.000 1.042 128 T CB 1.426 70.350 68.868 0.093 0.000 1.037 128 T HN 0.517 nan 8.240 nan 0.000 0.481 129 P HA 0.269 nan 4.420 nan 0.000 0.282 129 P C 0.389 177.620 177.300 -0.115 0.000 1.249 129 P CA -0.359 62.627 63.100 -0.189 0.000 0.806 129 P CB 1.026 32.509 31.700 -0.361 0.000 0.984 130 T N -1.538 112.937 114.554 -0.130 0.000 3.037 130 T HA 0.168 4.521 4.350 0.006 0.000 0.251 130 T C 0.989 175.634 174.700 -0.091 0.000 1.079 130 T CA 0.199 62.257 62.100 -0.071 0.000 1.067 130 T CB -0.490 68.361 68.868 -0.028 0.000 0.948 130 T HN 0.313 nan 8.240 nan 0.000 0.496 131 V N -0.928 118.905 119.914 -0.136 0.000 3.267 131 V HA 0.539 4.662 4.120 0.006 0.000 0.317 131 V C 1.292 177.297 176.094 -0.148 0.000 1.131 131 V CA -1.001 61.229 62.300 -0.118 0.000 1.031 131 V CB 1.755 33.523 31.823 -0.090 0.000 1.159 131 V HN 0.126 nan 8.190 nan 0.000 0.454 132 E N -0.915 119.176 120.200 -0.182 0.000 2.318 132 E HA 0.045 4.399 4.350 0.006 0.000 0.193 132 E C -0.682 175.692 176.600 -0.376 0.000 0.998 132 E CA 0.441 56.650 56.400 -0.319 0.000 0.859 132 E CB 0.310 29.738 29.700 -0.454 0.000 0.812 132 E HN 0.718 nan 8.360 nan 0.000 0.492 133 Y N 1.048 121.311 120.300 -0.063 0.000 2.541 133 Y HA 0.312 4.864 4.550 0.004 0.000 0.350 133 Y C -2.240 173.615 175.900 -0.075 0.000 1.075 133 Y CA -3.207 54.861 58.100 -0.053 0.000 1.302 133 Y CB 0.980 39.423 38.460 -0.028 0.000 1.094 133 Y HN 0.032 nan 8.280 nan 0.000 0.579 134 P HA 0.328 nan 4.420 nan 0.000 0.278 134 P C -0.097 177.228 177.300 0.042 0.000 1.258 134 P CA -0.356 62.671 63.100 -0.123 0.000 0.811 134 P CB 1.251 32.626 31.700 -0.541 0.000 1.063 135 C N -2.024 117.331 119.300 0.093 0.000 2.604 135 C HA 0.717 5.181 4.460 0.006 0.000 0.396 135 C C 1.518 176.552 174.990 0.073 0.000 1.282 135 C CA 0.480 59.533 59.018 0.058 0.000 2.292 135 C CB -0.471 27.255 27.740 -0.023 0.000 2.633 135 C HN 0.990 nan 8.230 nan 0.000 0.620 136 G N 1.470 110.283 108.800 0.023 0.000 2.148 136 G HA2 -0.185 3.778 3.960 0.006 0.000 0.254 136 G HA3 -0.185 3.778 3.960 0.006 0.000 0.254 136 G C -0.174 174.746 174.900 0.034 0.000 0.981 136 G CA 0.403 45.508 45.100 0.008 0.000 0.670 136 G HN 0.892 nan 8.290 nan 0.000 0.528 137 K N -0.234 120.201 120.400 0.059 0.000 2.345 137 K HA 0.578 4.902 4.320 0.006 0.000 0.255 137 K C -0.532 176.088 176.600 0.034 0.000 0.934 137 K CA -0.960 55.364 56.287 0.062 0.000 0.801 137 K CB 1.937 34.502 32.500 0.107 0.000 1.137 137 K HN 0.098 nan 8.250 nan 0.000 0.424 138 I N 4.934 125.517 120.570 0.021 0.000 2.312 138 I HA 0.133 4.306 4.170 0.006 0.000 0.291 138 I C -1.567 174.560 176.117 0.018 0.000 1.031 138 I CA -2.032 59.269 61.300 0.002 0.000 1.293 138 I CB 1.110 39.107 38.000 -0.005 0.000 1.403 138 I HN 0.404 nan 8.210 nan 0.000 0.484 139 P HA -0.124 nan 4.420 nan 0.000 0.217 139 P C 1.716 179.041 177.300 0.042 0.000 1.151 139 P CA 1.065 64.201 63.100 0.059 0.000 0.828 139 P CB 0.021 31.762 31.700 0.069 0.000 0.788 140 I N -3.812 116.765 120.570 0.012 0.000 2.916 140 I HA -0.124 4.049 4.170 0.006 0.000 0.267 140 I C 1.471 177.597 176.117 0.015 0.000 1.263 140 I CA 1.312 62.620 61.300 0.013 0.000 1.471 140 I CB -0.538 37.462 38.000 -0.001 0.000 1.089 140 I HN -0.133 nan 8.210 nan 0.000 0.468 141 L N 0.377 121.610 121.223 0.016 0.000 2.262 141 L HA 0.202 4.545 4.340 0.006 0.000 0.197 141 L C 1.605 178.488 176.870 0.022 0.000 1.073 141 L CA 0.127 54.976 54.840 0.016 0.000 0.800 141 L CB -0.551 41.515 42.059 0.012 0.000 0.987 141 L HN 0.188 nan 8.230 nan 0.000 0.470 142 E N 0.000 120.218 120.200 0.031 0.000 2.725 142 E HA 0.000 4.354 4.350 0.006 0.000 0.291 142 E CA 0.000 56.420 56.400 0.033 0.000 0.976 142 E CB 0.000 29.726 29.700 0.044 0.000 0.812 142 E HN 0.000 nan 8.360 nan 0.000 0.440