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 3pjy_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXXXE VSYAKERVRL ITASGRTHDL DATA SEQUENCE TVELAVDPSQ REQGLXYRRQ XAPDHGXLFD FGETRPVXXW XKNTYLPLDX DATA SEQUENCE LFIASDGTIR TIHENAVPHS EAIIDSREPV AYVLELNAGT VKRLGVSPGD DATA SEQUENCE RLEGAGL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.882 174.900 -0.029 0.000 0.946 0 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 30 V N 3.235 123.119 119.914 -0.051 0.000 2.617 30 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 30 V C 0.286 176.295 176.094 -0.142 0.000 1.040 30 V CA 1.153 63.384 62.300 -0.115 0.000 1.149 30 V CB 0.560 32.332 31.823 -0.085 0.000 0.914 30 V HN 0.632 nan 8.190 nan 0.000 0.487 31 S N 4.813 120.353 115.700 -0.267 0.000 2.595 31 S HA 0.831 5.301 4.470 -0.000 0.000 0.281 31 S C -1.425 172.929 174.600 -0.410 0.000 1.117 31 S CA -0.847 57.233 58.200 -0.199 0.000 0.873 31 S CB 1.790 64.938 63.200 -0.088 0.000 1.108 31 S HN 0.398 nan 8.310 nan 0.000 0.477 32 Y N 0.340 120.608 120.300 -0.053 0.000 2.499 32 Y HA 0.730 5.281 4.550 0.000 0.000 0.347 32 Y C 0.649 176.510 175.900 -0.065 0.000 0.987 32 Y CA -0.824 57.235 58.100 -0.068 0.000 1.044 32 Y CB 1.683 40.085 38.460 -0.097 0.000 1.245 32 Y HN 1.081 nan 8.280 nan 0.000 0.461 33 A N 3.071 125.944 122.820 0.089 0.000 2.520 33 A HA 0.326 4.646 4.320 -0.000 0.000 0.235 33 A C -0.187 177.413 177.584 0.027 0.000 1.065 33 A CA -0.106 51.953 52.037 0.037 0.000 0.764 33 A CB 0.044 19.055 19.000 0.018 0.000 1.002 33 A HN 0.736 nan 8.150 nan 0.000 0.502 34 K N 0.717 121.113 120.400 -0.007 0.000 2.350 34 K HA 0.651 4.971 4.320 -0.000 0.000 0.241 34 K C -0.771 175.803 176.600 -0.044 0.000 0.994 34 K CA -0.627 55.633 56.287 -0.044 0.000 0.839 34 K CB 2.238 34.700 32.500 -0.064 0.000 1.244 34 K HN 0.924 nan 8.250 nan 0.000 0.443 35 E N 0.590 120.755 120.200 -0.059 0.000 2.388 35 E HA 0.295 4.645 4.350 -0.000 0.000 0.280 35 E C -1.054 175.516 176.600 -0.051 0.000 1.019 35 E CA -1.127 55.245 56.400 -0.048 0.000 0.806 35 E CB 1.138 30.813 29.700 -0.042 0.000 1.246 35 E HN 0.169 nan 8.360 nan 0.000 0.443 36 R N 1.161 121.640 120.500 -0.035 0.000 2.347 36 R HA 0.364 4.703 4.340 -0.000 0.000 0.304 36 R C 0.084 176.368 176.300 -0.028 0.000 1.072 36 R CA -0.123 55.962 56.100 -0.024 0.000 0.980 36 R CB 0.880 31.172 30.300 -0.012 0.000 0.986 36 R HN 0.508 nan 8.270 nan 0.000 0.448 37 V N 0.235 120.134 119.914 -0.025 0.000 3.141 37 V HA 0.738 4.858 4.120 -0.000 0.000 0.312 37 V C -0.449 175.639 176.094 -0.010 0.000 1.157 37 V CA -1.236 61.045 62.300 -0.031 0.000 1.041 37 V CB 2.638 34.429 31.823 -0.052 0.000 1.071 37 V HN 0.756 nan 8.190 nan 0.000 0.441 38 R N 1.300 121.793 120.500 -0.011 0.000 2.538 38 R HA 0.680 5.020 4.340 -0.000 0.000 0.292 38 R C -1.756 174.551 176.300 0.011 0.000 1.008 38 R CA -0.732 55.371 56.100 0.004 0.000 0.896 38 R CB 1.826 32.121 30.300 -0.009 0.000 1.187 38 R HN 0.914 nan 8.270 nan 0.000 0.440 39 L N 5.763 127.013 121.223 0.045 0.000 2.326 39 L HA 0.436 4.775 4.340 -0.000 0.000 0.278 39 L C -0.278 176.621 176.870 0.048 0.000 1.092 39 L CA -0.411 54.465 54.840 0.060 0.000 0.810 39 L CB 1.197 43.319 42.059 0.106 0.000 1.153 39 L HN 0.544 nan 8.230 nan 0.000 0.439 40 I N 2.049 122.637 120.570 0.031 0.000 2.410 40 I HA 0.232 4.402 4.170 -0.000 0.000 0.286 40 I C 0.480 176.614 176.117 0.028 0.000 1.009 40 I CA -0.463 60.841 61.300 0.007 0.000 1.111 40 I CB 1.926 39.922 38.000 -0.006 0.000 1.262 40 I HN 0.599 nan 8.210 nan 0.000 0.443 41 T N 2.174 116.748 114.554 0.034 0.000 2.828 41 T HA 0.411 4.761 4.350 -0.000 0.000 0.290 41 T C 1.352 176.067 174.700 0.026 0.000 1.019 41 T CA -0.087 62.041 62.100 0.047 0.000 1.031 41 T CB 1.703 70.614 68.868 0.072 0.000 1.001 41 T HN 0.624 nan 8.240 nan 0.000 0.531 42 A N 1.520 124.356 122.820 0.027 0.000 1.940 42 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 42 A C 2.550 180.142 177.584 0.014 0.000 1.176 42 A CA 2.096 54.144 52.037 0.019 0.000 0.631 42 A CB -1.440 17.572 19.000 0.020 0.000 0.814 42 A HN 1.246 nan 8.150 nan 0.000 0.446 43 S N -2.090 113.620 115.700 0.016 0.000 2.555 43 S HA 0.341 4.811 4.470 -0.000 0.000 0.230 43 S C 1.407 176.008 174.600 0.001 0.000 0.978 43 S CA 1.141 59.348 58.200 0.010 0.000 0.934 43 S CB -0.274 62.935 63.200 0.016 0.000 0.766 43 S HN 1.956 nan 8.310 nan 0.000 0.533 44 G N 0.927 109.724 108.800 -0.005 0.000 2.179 44 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.220 44 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.220 44 G C 0.056 174.927 174.900 -0.048 0.000 0.990 44 G CA -0.423 44.664 45.100 -0.021 0.000 0.646 44 G HN 0.477 nan 8.290 nan 0.000 0.517 45 R N 1.130 121.596 120.500 -0.058 0.000 2.490 45 R HA 0.543 4.883 4.340 -0.000 0.000 0.278 45 R C 0.454 176.603 176.300 -0.252 0.000 1.069 45 R CA 0.640 56.653 56.100 -0.146 0.000 1.080 45 R CB 0.913 31.152 30.300 -0.101 0.000 1.030 45 R HN 0.519 nan 8.270 nan 0.000 0.491 46 T N -0.645 113.679 114.554 -0.384 0.000 2.885 46 T HA 0.458 4.808 4.350 -0.000 0.000 0.285 46 T C -0.426 173.907 174.700 -0.612 0.000 1.019 46 T CA -0.864 61.026 62.100 -0.350 0.000 1.010 46 T CB 1.808 70.578 68.868 -0.163 0.000 1.022 46 T HN 0.507 nan 8.240 nan 0.000 0.466 47 H N 1.742 120.811 119.070 -0.002 0.000 2.924 47 H HA 0.372 4.928 4.556 -0.001 0.000 0.333 47 H C -1.191 174.137 175.328 -0.000 0.000 0.979 47 H CA -0.672 55.375 56.048 -0.001 0.000 1.326 47 H CB 1.569 31.330 29.762 -0.000 0.000 1.600 47 H HN 0.664 nan 8.280 nan 0.000 0.520 48 D N 3.306 123.763 120.400 0.095 0.000 2.255 48 D HA 0.428 5.067 4.640 -0.000 0.000 0.249 48 D C 0.331 176.671 176.300 0.067 0.000 1.078 48 D CA -0.208 53.826 54.000 0.057 0.000 0.896 48 D CB 1.737 42.558 40.800 0.034 0.000 1.194 48 D HN 0.317 nan 8.370 nan 0.000 0.429 49 L N 0.491 121.745 121.223 0.053 0.000 2.376 49 L HA 0.514 4.854 4.340 -0.000 0.000 0.258 49 L C -0.138 176.761 176.870 0.049 0.000 1.013 49 L CA -0.851 54.028 54.840 0.065 0.000 0.822 49 L CB 2.382 44.469 42.059 0.046 0.000 1.388 49 L HN 0.120 nan 8.230 nan 0.000 0.413 50 T N 1.677 116.276 114.554 0.076 0.000 2.786 50 T HA 0.580 4.930 4.350 -0.000 0.000 0.283 50 T C -0.537 174.097 174.700 -0.110 0.000 0.992 50 T CA -0.524 61.553 62.100 -0.038 0.000 0.954 50 T CB 1.620 70.423 68.868 -0.108 0.000 0.934 50 T HN 0.425 nan 8.240 nan 0.000 0.440 51 V N 0.959 120.802 119.914 -0.118 0.000 2.680 51 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 51 V C -0.261 175.727 176.094 -0.177 0.000 1.052 51 V CA -1.243 60.971 62.300 -0.144 0.000 0.908 51 V CB 1.717 33.473 31.823 -0.112 0.000 1.001 51 V HN 0.803 nan 8.190 nan 0.000 0.431 52 E N 3.226 123.277 120.200 -0.248 0.000 2.366 52 E HA 0.500 4.849 4.350 -0.000 0.000 0.266 52 E C -1.012 175.419 176.600 -0.282 0.000 1.051 52 E CA -0.388 55.836 56.400 -0.294 0.000 0.884 52 E CB 1.425 30.772 29.700 -0.590 0.000 1.006 52 E HN 0.629 nan 8.360 nan 0.000 0.417 53 L N 2.035 123.166 121.223 -0.153 0.000 2.280 53 L HA 0.447 4.787 4.340 -0.000 0.000 0.287 53 L C -0.296 176.543 176.870 -0.052 0.000 1.023 53 L CA -0.826 53.946 54.840 -0.113 0.000 0.819 53 L CB 1.321 43.364 42.059 -0.027 0.000 1.212 53 L HN 0.510 nan 8.230 nan 0.000 0.420 54 A N 3.518 126.206 122.820 -0.221 0.000 2.294 54 A HA 0.508 4.828 4.320 -0.000 0.000 0.316 54 A C 0.695 178.210 177.584 -0.114 0.000 1.359 54 A CA -0.477 51.466 52.037 -0.157 0.000 0.956 54 A CB 0.801 19.510 19.000 -0.485 0.000 1.155 54 A HN 0.677 nan 8.150 nan 0.000 0.544 55 V N 0.316 120.211 119.914 -0.032 0.000 2.690 55 V HA 0.175 4.295 4.120 -0.000 0.000 0.240 55 V C 0.564 176.640 176.094 -0.031 0.000 1.078 55 V CA 1.046 63.326 62.300 -0.032 0.000 1.102 55 V CB -0.726 31.095 31.823 -0.002 0.000 0.800 55 V HN 0.709 nan 8.190 nan 0.000 0.479 56 D N 0.104 120.498 120.400 -0.010 0.000 2.387 56 D HA 0.385 5.025 4.640 -0.000 0.000 0.255 56 D C -2.090 174.223 176.300 0.021 0.000 1.081 56 D CA -2.412 51.590 54.000 0.004 0.000 0.994 56 D CB 0.930 41.732 40.800 0.003 0.000 1.127 56 D HN 0.000 nan 8.370 nan 0.000 0.513 57 P HA -0.118 nan 4.420 nan 0.000 0.216 57 P C 1.240 178.582 177.300 0.070 0.000 1.153 57 P CA 1.589 64.723 63.100 0.056 0.000 0.858 57 P CB 0.119 31.851 31.700 0.052 0.000 0.789 58 S N -0.874 114.861 115.700 0.058 0.000 2.383 58 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 58 S C 1.935 176.589 174.600 0.090 0.000 1.026 58 S CA 1.155 59.397 58.200 0.071 0.000 0.981 58 S CB -0.739 62.490 63.200 0.049 0.000 0.818 58 S HN 0.324 nan 8.310 nan 0.000 0.472 59 Q N 0.610 120.455 119.800 0.074 0.000 2.046 59 Q HA -0.010 4.329 4.340 -0.000 0.000 0.200 59 Q C 2.437 178.524 176.000 0.145 0.000 0.975 59 Q CA 0.989 56.863 55.803 0.117 0.000 0.836 59 Q CB -0.144 28.655 28.738 0.100 0.000 0.896 59 Q HN 0.445 nan 8.270 nan 0.000 0.428 60 R N 0.619 121.197 120.500 0.129 0.000 2.081 60 R HA -0.155 4.184 4.340 -0.000 0.000 0.235 60 R C 2.269 178.766 176.300 0.329 0.000 1.131 60 R CA 1.347 57.611 56.100 0.273 0.000 0.960 60 R CB -0.222 30.173 30.300 0.160 0.000 0.856 60 R HN 0.374 nan 8.270 nan 0.000 0.436 61 E N 1.455 121.781 120.200 0.209 0.000 2.038 61 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 61 E C 1.850 178.584 176.600 0.222 0.000 1.000 61 E CA 1.516 58.036 56.400 0.199 0.000 0.803 61 E CB 0.062 29.858 29.700 0.159 0.000 0.750 61 E HN 0.384 nan 8.360 nan 0.000 0.448 62 Q N -0.011 119.905 119.800 0.193 0.000 2.297 62 Q HA 0.040 4.380 4.340 -0.000 0.000 0.204 62 Q C 1.387 177.475 176.000 0.147 0.000 0.962 62 Q CA 0.405 56.298 55.803 0.150 0.000 0.879 62 Q CB -0.036 28.799 28.738 0.161 0.000 0.947 62 Q HN 0.477 nan 8.270 nan 0.000 0.462 63 G N 1.105 110.054 108.800 0.249 0.000 2.652 63 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.318 63 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.318 63 G C -0.052 174.918 174.900 0.117 0.000 1.295 63 G CA 0.263 45.550 45.100 0.313 0.000 0.999 63 G HN 0.248 nan 8.290 nan 0.000 0.548 67 R N 3.257 123.854 120.500 0.163 0.000 2.538 67 R HA 0.167 4.507 4.340 -0.000 0.000 0.282 67 R C 0.669 176.995 176.300 0.044 0.000 1.009 67 R CA 0.287 56.438 56.100 0.084 0.000 1.063 67 R CB 0.427 30.773 30.300 0.076 0.000 0.945 67 R HN 0.308 nan 8.270 nan 0.000 0.414 68 R N 1.485 121.983 120.500 -0.003 0.000 2.404 68 R HA 0.062 4.402 4.340 -0.000 0.000 0.237 68 R C 0.634 176.946 176.300 0.019 0.000 0.907 68 R CA 0.274 56.368 56.100 -0.009 0.000 1.063 68 R CB 0.466 30.725 30.300 -0.068 0.000 1.134 68 R HN 0.764 nan 8.270 nan 0.000 0.529 72 P HA -0.078 nan 4.420 nan 0.000 0.219 72 P C 0.397 177.658 177.300 -0.066 0.000 1.146 72 P CA 1.885 64.936 63.100 -0.080 0.000 0.808 72 P CB 0.099 31.757 31.700 -0.071 0.000 0.779 73 D N -2.906 117.432 120.400 -0.103 0.000 2.388 73 D HA -0.005 4.634 4.640 -0.000 0.000 0.221 73 D C 0.080 176.458 176.300 0.131 0.000 1.133 73 D CA -0.187 53.805 54.000 -0.013 0.000 0.831 73 D CB -1.057 39.739 40.800 -0.007 0.000 0.962 73 D HN 0.259 nan 8.370 nan 0.000 0.502 74 H N -1.173 117.885 119.070 -0.019 0.000 2.573 74 H HA 0.725 5.280 4.556 -0.000 0.000 0.351 74 H C 0.198 175.505 175.328 -0.035 0.000 1.163 74 H CA -1.157 54.873 56.048 -0.030 0.000 1.205 74 H CB 2.297 32.040 29.762 -0.031 0.000 1.605 74 H HN 0.192 nan 8.280 nan 0.000 0.525 78 F N 3.572 123.493 119.950 -0.048 0.000 2.411 78 F HA 0.466 4.993 4.527 -0.000 0.000 0.355 78 F C 0.528 176.200 175.800 -0.213 0.000 1.117 78 F CA -0.230 57.641 58.000 -0.216 0.000 1.139 78 F CB 1.021 39.836 39.000 -0.307 0.000 1.120 78 F HN 0.419 nan 8.300 nan 0.000 0.493 79 D N 3.816 124.140 120.400 -0.128 0.000 2.441 79 D HA 0.190 4.830 4.640 -0.000 0.000 0.231 79 D C 0.126 176.272 176.300 -0.257 0.000 1.073 79 D CA -0.385 53.583 54.000 -0.053 0.000 0.850 79 D CB 0.415 41.285 40.800 0.117 0.000 1.062 79 D HN 0.317 nan 8.370 nan 0.000 0.524 80 F N 1.701 121.612 119.950 -0.065 0.000 2.780 80 F HA 0.198 4.725 4.527 -0.000 0.000 0.299 80 F C 2.284 178.048 175.800 -0.059 0.000 1.146 80 F CA 0.518 58.494 58.000 -0.040 0.000 1.428 80 F CB 0.217 39.187 39.000 -0.051 0.000 1.115 80 F HN 0.638 nan 8.300 nan 0.000 0.583 81 G N 0.769 109.582 108.800 0.021 0.000 2.162 81 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.260 81 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.260 81 G C 0.025 174.928 174.900 0.006 0.000 0.976 81 G CA 0.493 45.598 45.100 0.008 0.000 0.655 81 G HN 0.523 nan 8.290 nan 0.000 0.533 82 E N -2.385 117.814 120.200 -0.001 0.000 2.421 82 E HA 0.489 4.839 4.350 -0.000 0.000 0.278 82 E C -1.249 175.331 176.600 -0.034 0.000 1.141 82 E CA -0.779 55.613 56.400 -0.013 0.000 0.880 82 E CB 0.048 29.751 29.700 0.004 0.000 1.381 82 E HN 0.104 nan 8.360 nan 0.000 0.436 83 T N 1.322 115.852 114.554 -0.040 0.000 2.743 83 T HA 0.628 4.978 4.350 -0.000 0.000 0.292 83 T C -0.534 174.126 174.700 -0.067 0.000 0.972 83 T CA -0.539 61.528 62.100 -0.055 0.000 0.967 83 T CB 0.290 69.137 68.868 -0.034 0.000 0.926 83 T HN 0.555 nan 8.240 nan 0.000 0.459 84 R N 2.158 122.593 120.500 -0.109 0.000 2.712 84 R HA 0.545 4.885 4.340 -0.000 0.000 0.272 84 R C -3.568 172.624 176.300 -0.180 0.000 1.032 84 R CA -2.184 53.841 56.100 -0.124 0.000 0.874 84 R CB 0.128 30.359 30.300 -0.115 0.000 1.256 84 R HN 0.191 nan 8.270 nan 0.000 0.468 85 P HA 0.061 nan 4.420 nan 0.000 0.268 85 P C -0.437 176.702 177.300 -0.269 0.000 1.205 85 P CA -0.397 62.584 63.100 -0.199 0.000 0.771 85 P CB 0.949 32.553 31.700 -0.160 0.000 0.858 92 N N -0.285 118.294 118.700 -0.201 0.000 2.713 92 N HA -0.137 4.603 4.740 -0.000 0.000 0.251 92 N C -1.048 174.313 175.510 -0.248 0.000 1.117 92 N CA 1.637 54.596 53.050 -0.151 0.000 0.770 92 N CB -1.062 37.323 38.487 -0.170 0.000 1.137 92 N HN 0.583 nan 8.380 nan 0.000 0.566 93 T N -0.147 114.164 114.554 -0.405 0.000 2.770 93 T HA 0.391 4.741 4.350 -0.000 0.000 0.283 93 T C 0.811 175.150 174.700 -0.602 0.000 0.988 93 T CA -0.436 61.479 62.100 -0.309 0.000 0.957 93 T CB 0.898 69.649 68.868 -0.194 0.000 0.930 93 T HN 0.053 nan 8.240 nan 0.000 0.443 94 Y N 1.453 121.586 120.300 -0.278 0.000 2.436 94 Y HA 0.345 4.895 4.550 -0.000 0.000 0.288 94 Y C 0.988 176.820 175.900 -0.113 0.000 1.112 94 Y CA -0.121 57.858 58.100 -0.202 0.000 1.220 94 Y CB 0.141 38.606 38.460 0.007 0.000 1.073 94 Y HN 0.412 nan 8.280 nan 0.000 0.552 95 L N 3.843 125.110 121.223 0.073 0.000 2.331 95 L HA 0.223 4.562 4.340 -0.000 0.000 0.278 95 L C -2.186 174.683 176.870 -0.001 0.000 1.106 95 L CA -2.071 52.796 54.840 0.044 0.000 0.824 95 L CB 0.525 42.613 42.059 0.047 0.000 1.142 95 L HN -0.116 nan 8.230 nan 0.000 0.443 96 P HA 0.251 nan 4.420 nan 0.000 0.275 96 P C -1.043 176.267 177.300 0.016 0.000 1.227 96 P CA -0.047 63.056 63.100 0.006 0.000 0.781 96 P CB 1.001 32.709 31.700 0.015 0.000 0.906 97 L N 2.037 123.274 121.223 0.023 0.000 2.388 97 L HA 0.480 4.820 4.340 -0.000 0.000 0.264 97 L C 0.199 177.095 176.870 0.044 0.000 0.998 97 L CA -0.897 53.961 54.840 0.029 0.000 0.817 97 L CB 2.145 44.220 42.059 0.027 0.000 1.338 97 L HN 0.205 nan 8.230 nan 0.000 0.414 101 F N 4.035 124.032 119.950 0.079 0.000 2.385 101 F HA 0.709 5.236 4.527 -0.001 0.000 0.360 101 F C 0.229 176.084 175.800 0.092 0.000 1.122 101 F CA -0.387 57.660 58.000 0.077 0.000 1.090 101 F CB 1.047 40.064 39.000 0.028 0.000 1.150 101 F HN 0.156 nan 8.300 nan 0.000 0.472 102 I N 2.934 123.666 120.570 0.269 0.000 2.498 102 I HA 0.552 4.722 4.170 -0.000 0.000 0.290 102 I C 0.024 176.302 176.117 0.268 0.000 1.032 102 I CA -1.038 60.406 61.300 0.239 0.000 1.073 102 I CB 1.816 39.951 38.000 0.225 0.000 1.251 102 I HN 0.665 nan 8.210 nan 0.000 0.426 103 A N 3.407 126.345 122.820 0.198 0.000 2.386 103 A HA 0.251 4.571 4.320 -0.000 0.000 0.246 103 A C 1.382 179.111 177.584 0.242 0.000 1.089 103 A CA 0.309 52.445 52.037 0.165 0.000 0.790 103 A CB 0.278 19.343 19.000 0.109 0.000 1.042 103 A HN 0.913 nan 8.150 nan 0.000 0.497 104 S N -0.021 115.786 115.700 0.178 0.000 2.419 104 S HA -0.186 4.283 4.470 -0.000 0.000 0.235 104 S C 0.939 175.677 174.600 0.231 0.000 1.019 104 S CA 1.536 59.873 58.200 0.230 0.000 0.982 104 S CB -0.452 62.810 63.200 0.105 0.000 0.789 104 S HN 0.850 nan 8.310 nan 0.000 0.490 105 D N 0.348 120.836 120.400 0.146 0.000 2.328 105 D HA 0.251 4.891 4.640 -0.000 0.000 0.226 105 D C 1.378 177.727 176.300 0.082 0.000 1.066 105 D CA 0.577 54.636 54.000 0.099 0.000 0.861 105 D CB -0.571 40.270 40.800 0.067 0.000 0.912 105 D HN 0.610 nan 8.370 nan 0.000 0.521 106 G N -0.439 108.425 108.800 0.106 0.000 2.175 106 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.244 106 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.244 106 G C 0.350 175.285 174.900 0.060 0.000 0.982 106 G CA 0.269 45.399 45.100 0.051 0.000 0.641 106 G HN 0.446 nan 8.290 nan 0.000 0.527 107 T N 1.568 116.168 114.554 0.076 0.000 2.814 107 T HA 0.487 4.837 4.350 -0.000 0.000 0.297 107 T C 0.961 175.712 174.700 0.085 0.000 0.956 107 T CA 0.001 62.142 62.100 0.067 0.000 1.123 107 T CB 1.140 70.044 68.868 0.060 0.000 0.902 107 T HN 0.313 nan 8.240 nan 0.000 0.528 108 I N 4.728 125.344 120.570 0.076 0.000 2.421 108 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 108 I C 1.719 177.893 176.117 0.094 0.000 1.089 108 I CA -0.388 60.967 61.300 0.091 0.000 1.354 108 I CB 0.583 38.628 38.000 0.075 0.000 1.413 108 I HN 0.527 nan 8.210 nan 0.000 0.513 109 R N 3.598 124.169 120.500 0.119 0.000 2.057 109 R HA 0.089 4.429 4.340 -0.000 0.000 0.224 109 R C 0.709 177.068 176.300 0.098 0.000 1.136 109 R CA 1.039 57.197 56.100 0.096 0.000 0.968 109 R CB -0.233 30.121 30.300 0.089 0.000 0.863 109 R HN 0.739 nan 8.270 nan 0.000 0.433 110 T N -1.946 112.705 114.554 0.161 0.000 2.864 110 T HA 0.695 5.044 4.350 -0.000 0.000 0.299 110 T C -0.315 174.561 174.700 0.294 0.000 1.166 110 T CA -0.783 61.418 62.100 0.169 0.000 1.007 110 T CB 2.158 71.083 68.868 0.094 0.000 1.219 110 T HN -0.021 nan 8.240 nan 0.000 0.506 111 I N 1.168 121.881 120.570 0.238 0.000 2.569 111 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 111 I C -1.158 175.099 176.117 0.234 0.000 1.088 111 I CA -0.871 60.562 61.300 0.220 0.000 1.047 111 I CB 2.267 40.328 38.000 0.102 0.000 1.237 111 I HN 0.866 nan 8.210 nan 0.000 0.421 112 H N 5.372 124.565 119.070 0.204 0.000 2.673 112 H HA 0.379 4.936 4.556 0.000 0.000 0.293 112 H C -0.738 174.635 175.328 0.075 0.000 1.065 112 H CA -0.331 55.809 56.048 0.153 0.000 1.236 112 H CB 0.811 30.712 29.762 0.230 0.000 1.389 112 H HN 0.510 nan 8.280 nan 0.000 0.481 113 E N 3.266 123.385 120.200 -0.135 0.000 2.349 113 E HA 0.094 4.444 4.350 -0.000 0.000 0.265 113 E C 0.053 176.618 176.600 -0.057 0.000 1.064 113 E CA -0.599 55.766 56.400 -0.060 0.000 0.886 113 E CB 0.512 30.173 29.700 -0.066 0.000 1.036 113 E HN 0.723 nan 8.360 nan 0.000 0.413 114 N N -0.099 118.616 118.700 0.025 0.000 2.738 114 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 114 N C -0.864 174.714 175.510 0.114 0.000 1.047 114 N CA 0.742 53.816 53.050 0.039 0.000 0.707 114 N CB -1.389 37.097 38.487 -0.001 0.000 0.937 114 N HN 0.579 nan 8.380 nan 0.000 0.545 115 A N -0.260 122.676 122.820 0.194 0.000 2.520 115 A HA 0.358 4.678 4.320 -0.000 0.000 0.235 115 A C 0.773 178.402 177.584 0.075 0.000 1.065 115 A CA 0.046 52.191 52.037 0.179 0.000 0.764 115 A CB 0.659 19.727 19.000 0.114 0.000 1.002 115 A HN 0.144 nan 8.150 nan 0.000 0.502 116 V N 4.649 124.592 119.914 0.050 0.000 2.370 116 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 116 V C -2.138 173.927 176.094 -0.049 0.000 1.029 116 V CA -1.457 60.852 62.300 0.014 0.000 0.870 116 V CB 1.171 33.013 31.823 0.032 0.000 0.984 116 V HN 0.795 nan 8.190 nan 0.000 0.451 117 P HA 0.014 nan 4.420 nan 0.000 0.261 117 P C 0.354 177.496 177.300 -0.264 0.000 1.173 117 P CA 0.716 63.653 63.100 -0.272 0.000 0.760 117 P CB 0.011 31.580 31.700 -0.218 0.000 0.783 118 H N -1.461 117.492 119.070 -0.195 0.000 3.641 118 H HA -0.162 4.394 4.556 -0.000 0.000 0.193 118 H C 0.468 175.678 175.328 -0.196 0.000 1.013 118 H CA 1.152 57.058 56.048 -0.237 0.000 1.212 118 H CB -1.720 27.896 29.762 -0.245 0.000 1.089 118 H HN 0.477 nan 8.280 nan 0.000 0.339 119 S N 0.846 116.501 115.700 -0.075 0.000 2.510 119 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 119 S C 1.211 175.756 174.600 -0.091 0.000 1.284 119 S CA -0.174 57.995 58.200 -0.051 0.000 1.059 119 S CB 0.798 63.992 63.200 -0.009 0.000 0.901 119 S HN 0.356 nan 8.310 nan 0.000 0.491 120 E N 3.026 123.169 120.200 -0.096 0.000 2.502 120 E HA 0.125 4.475 4.350 -0.000 0.000 0.194 120 E C 0.687 177.393 176.600 0.177 0.000 1.062 120 E CA -0.105 56.248 56.400 -0.079 0.000 0.867 120 E CB 0.105 29.715 29.700 -0.149 0.000 0.888 120 E HN 0.740 nan 8.360 nan 0.000 0.510 121 A N 1.594 124.479 122.820 0.109 0.000 2.546 121 A HA 0.083 4.403 4.320 -0.000 0.000 0.243 121 A C 0.151 177.822 177.584 0.145 0.000 1.063 121 A CA 0.134 52.235 52.037 0.107 0.000 0.757 121 A CB -0.091 18.940 19.000 0.052 0.000 0.991 121 A HN 0.169 nan 8.150 nan 0.000 0.503 122 I N 3.086 123.718 120.570 0.104 0.000 2.325 122 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 122 I C -0.291 175.801 176.117 -0.042 0.000 1.019 122 I CA 0.084 61.404 61.300 0.034 0.000 1.302 122 I CB 0.884 38.864 38.000 -0.033 0.000 1.401 122 I HN 0.481 nan 8.210 nan 0.000 0.485 123 I N 6.206 126.734 120.570 -0.071 0.000 2.312 123 I HA 0.214 4.383 4.170 -0.000 0.000 0.290 123 I C -0.210 175.842 176.117 -0.109 0.000 1.008 123 I CA -0.338 60.889 61.300 -0.122 0.000 1.226 123 I CB 0.792 38.675 38.000 -0.196 0.000 1.371 123 I HN 0.475 nan 8.210 nan 0.000 0.468 124 D N 4.181 124.461 120.400 -0.200 0.000 2.177 124 D HA 0.124 4.764 4.640 -0.000 0.000 0.247 124 D C 0.998 176.922 176.300 -0.626 0.000 1.063 124 D CA -0.024 53.796 54.000 -0.300 0.000 0.867 124 D CB 2.039 42.706 40.800 -0.222 0.000 1.168 124 D HN 0.590 nan 8.370 nan 0.000 0.445 125 S N 3.003 118.247 115.700 -0.759 0.000 2.402 125 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 125 S C 1.260 175.581 174.600 -0.466 0.000 1.021 125 S CA 0.600 58.240 58.200 -0.932 0.000 0.974 125 S CB 0.237 63.124 63.200 -0.521 0.000 0.800 125 S HN 0.686 nan 8.310 nan 0.000 0.484 126 R N -0.016 120.294 120.500 -0.317 0.000 1.196 126 R HA -0.151 4.189 4.340 -0.000 0.000 0.018 126 R C -0.264 175.940 176.300 -0.159 0.000 0.961 126 R CA 1.986 57.965 56.100 -0.201 0.000 1.985 126 R CB -1.758 28.441 30.300 -0.170 0.000 0.134 126 R HN 0.438 nan 8.270 nan 0.000 0.731 127 E N 2.519 122.630 120.200 -0.148 0.000 2.314 127 E HA 0.316 4.665 4.350 -0.000 0.000 0.262 127 E C -2.330 174.205 176.600 -0.109 0.000 1.093 127 E CA -2.000 54.337 56.400 -0.105 0.000 0.908 127 E CB 0.423 30.079 29.700 -0.073 0.000 1.091 127 E HN 0.085 nan 8.360 nan 0.000 0.425 128 P HA 0.026 nan 4.420 nan 0.000 0.271 128 P C -0.587 176.678 177.300 -0.057 0.000 1.216 128 P CA 0.002 63.050 63.100 -0.085 0.000 0.771 128 P CB 0.677 32.337 31.700 -0.065 0.000 0.864 129 V N -0.522 119.350 119.914 -0.070 0.000 3.160 129 V HA 0.868 4.988 4.120 -0.000 0.000 0.310 129 V C 0.380 176.447 176.094 -0.045 0.000 1.181 129 V CA -0.432 61.864 62.300 -0.006 0.000 1.047 129 V CB 1.437 33.310 31.823 0.083 0.000 1.068 129 V HN 0.384 nan 8.190 nan 0.000 0.441 130 A N 0.006 122.825 122.820 -0.001 0.000 2.108 130 A HA 0.654 4.974 4.320 -0.000 0.000 0.206 130 A C 0.338 177.792 177.584 -0.216 0.000 1.212 130 A CA 0.395 52.333 52.037 -0.167 0.000 0.843 130 A CB 0.073 18.896 19.000 -0.293 0.000 0.902 130 A HN 0.948 nan 8.150 nan 0.000 0.477 131 Y N -2.257 118.238 120.300 0.324 0.000 2.588 131 Y HA 0.598 5.147 4.550 -0.001 0.000 0.343 131 Y C -0.569 175.541 175.900 0.350 0.000 1.065 131 Y CA -1.142 57.180 58.100 0.370 0.000 1.038 131 Y CB 2.036 40.609 38.460 0.188 0.000 1.297 131 Y HN -0.162 nan 8.280 nan 0.000 0.467 132 V N 3.050 123.281 119.914 0.528 0.000 2.588 132 V HA 0.410 4.530 4.120 -0.000 0.000 0.304 132 V C -1.194 175.037 176.094 0.228 0.000 1.042 132 V CA -0.723 61.691 62.300 0.189 0.000 0.877 132 V CB 1.977 33.782 31.823 -0.031 0.000 0.996 132 V HN 0.549 nan 8.190 nan 0.000 0.425 133 L N 4.743 126.012 121.223 0.077 0.000 2.272 133 L HA 0.596 4.935 4.340 -0.000 0.000 0.289 133 L C -0.096 176.798 176.870 0.041 0.000 1.032 133 L CA 0.343 55.232 54.840 0.081 0.000 0.810 133 L CB 1.226 43.302 42.059 0.028 0.000 1.205 133 L HN 0.690 nan 8.230 nan 0.000 0.422 134 E N 5.867 126.138 120.200 0.118 0.000 2.166 134 E HA 0.572 4.922 4.350 -0.000 0.000 0.275 134 E C -1.188 175.444 176.600 0.053 0.000 0.941 134 E CA -0.537 55.912 56.400 0.082 0.000 0.784 134 E CB 1.929 31.730 29.700 0.168 0.000 1.115 134 E HN 0.563 nan 8.360 nan 0.000 0.399 135 L N 1.767 123.007 121.223 0.028 0.000 2.283 135 L HA 0.409 4.748 4.340 -0.000 0.000 0.259 135 L C 0.281 177.163 176.870 0.019 0.000 1.027 135 L CA -1.278 53.575 54.840 0.021 0.000 0.828 135 L CB 1.402 43.466 42.059 0.008 0.000 1.380 135 L HN 0.415 nan 8.230 nan 0.000 0.425 136 N N 1.124 119.832 118.700 0.014 0.000 2.353 136 N HA 0.072 4.812 4.740 -0.000 0.000 0.248 136 N C -0.100 175.414 175.510 0.006 0.000 1.240 136 N CA 0.052 53.108 53.050 0.010 0.000 0.862 136 N CB 0.979 39.467 38.487 0.001 0.000 1.086 136 N HN 0.687 nan 8.380 nan 0.000 0.453 137 A N 1.306 124.132 122.820 0.010 0.000 2.540 137 A HA 0.371 4.691 4.320 -0.000 0.000 0.239 137 A C 1.415 178.998 177.584 -0.002 0.000 1.061 137 A CA 0.718 52.760 52.037 0.009 0.000 0.758 137 A CB -0.364 18.644 19.000 0.014 0.000 0.991 137 A HN 0.944 nan 8.150 nan 0.000 0.502 138 G N 1.554 110.350 108.800 -0.008 0.000 2.195 138 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.246 138 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.246 138 G C 1.014 175.897 174.900 -0.027 0.000 0.984 138 G CA 1.012 46.102 45.100 -0.017 0.000 0.633 138 G HN 1.065 nan 8.290 nan 0.000 0.525 139 T N 0.813 115.351 114.554 -0.027 0.000 2.777 139 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 139 T C 2.515 177.182 174.700 -0.056 0.000 1.040 139 T CA 1.779 63.854 62.100 -0.043 0.000 1.141 139 T CB -0.235 68.613 68.868 -0.034 0.000 0.868 139 T HN 0.314 nan 8.240 nan 0.000 0.444 140 V N 1.775 121.667 119.914 -0.036 0.000 2.287 140 V HA -0.232 3.887 4.120 -0.000 0.000 0.248 140 V C 2.543 178.613 176.094 -0.041 0.000 1.053 140 V CA 1.864 64.144 62.300 -0.033 0.000 1.027 140 V CB -0.567 31.248 31.823 -0.012 0.000 0.646 140 V HN 0.463 nan 8.190 nan 0.000 0.447 141 K N 0.199 120.577 120.400 -0.035 0.000 2.026 141 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 141 K C 2.419 178.990 176.600 -0.048 0.000 1.048 141 K CA 2.007 58.274 56.287 -0.034 0.000 0.929 141 K CB -0.234 32.250 32.500 -0.027 0.000 0.713 141 K HN 0.325 nan 8.250 nan 0.000 0.439 142 R N 0.605 121.068 120.500 -0.061 0.000 2.091 142 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 142 R C 2.035 178.258 176.300 -0.128 0.000 1.136 142 R CA 1.445 57.499 56.100 -0.077 0.000 0.959 142 R CB -0.152 30.102 30.300 -0.076 0.000 0.856 142 R HN 0.266 nan 8.270 nan 0.000 0.437 143 L N -0.219 120.891 121.223 -0.188 0.000 2.591 143 L HA 0.210 4.550 4.340 -0.000 0.000 0.228 143 L C 0.999 177.757 176.870 -0.187 0.000 1.133 143 L CA 0.420 55.032 54.840 -0.380 0.000 0.880 143 L CB 0.129 41.891 42.059 -0.495 0.000 1.033 143 L HN 0.572 nan 8.230 nan 0.000 0.450 144 G N 1.064 109.820 108.800 -0.074 0.000 2.273 144 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.280 144 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.280 144 G C 0.074 174.985 174.900 0.019 0.000 1.047 144 G CA 0.132 45.228 45.100 -0.007 0.000 0.869 144 G HN 0.132 nan 8.290 nan 0.000 0.502 145 V N 0.083 119.999 119.914 0.004 0.000 2.686 145 V HA 0.767 4.887 4.120 -0.000 0.000 0.295 145 V C 0.658 176.766 176.094 0.023 0.000 1.057 145 V CA 0.267 62.583 62.300 0.026 0.000 1.012 145 V CB 1.787 33.623 31.823 0.021 0.000 1.006 145 V HN 0.544 nan 8.190 nan 0.000 0.477 146 S N 3.470 119.189 115.700 0.032 0.000 2.579 146 S HA 0.530 5.000 4.470 -0.000 0.000 0.272 146 S C -2.942 171.681 174.600 0.039 0.000 1.141 146 S CA -1.073 57.145 58.200 0.031 0.000 0.843 146 S CB 2.164 65.380 63.200 0.025 0.000 1.122 146 S HN 0.517 nan 8.310 nan 0.000 0.468 147 P HA 0.235 nan 4.420 nan 0.000 0.264 147 P C 0.941 178.265 177.300 0.041 0.000 1.183 147 P CA 1.395 64.525 63.100 0.049 0.000 0.763 147 P CB 0.117 31.845 31.700 0.047 0.000 0.807 148 G N 1.533 110.360 108.800 0.044 0.000 2.232 148 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 148 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 148 G C 0.101 175.023 174.900 0.036 0.000 0.996 148 G CA -0.245 44.877 45.100 0.037 0.000 0.626 148 G HN 0.499 nan 8.290 nan 0.000 0.509 149 D N 0.584 121.007 120.400 0.040 0.000 2.371 149 D HA 0.584 5.223 4.640 -0.000 0.000 0.242 149 D C 0.889 177.212 176.300 0.038 0.000 1.218 149 D CA 0.121 54.145 54.000 0.039 0.000 0.945 149 D CB 0.426 41.253 40.800 0.045 0.000 1.137 149 D HN 0.200 nan 8.370 nan 0.000 0.464 150 R N 0.386 120.905 120.500 0.032 0.000 2.670 150 R HA 0.495 4.835 4.340 -0.000 0.000 0.289 150 R C -0.867 175.443 176.300 0.017 0.000 0.965 150 R CA -1.039 55.076 56.100 0.025 0.000 0.899 150 R CB 1.571 31.882 30.300 0.018 0.000 1.173 150 R HN 0.268 nan 8.270 nan 0.000 0.456 151 L N 1.478 122.703 121.223 0.004 0.000 2.282 151 L HA 0.363 4.703 4.340 -0.000 0.000 0.288 151 L C -0.006 176.841 176.870 -0.039 0.000 1.033 151 L CA 0.021 54.848 54.840 -0.022 0.000 0.807 151 L CB 1.204 43.234 42.059 -0.048 0.000 1.209 151 L HN 0.576 nan 8.230 nan 0.000 0.423 152 E N 3.567 123.746 120.200 -0.035 0.000 2.179 152 E HA 0.724 5.074 4.350 -0.000 0.000 0.275 152 E C -0.743 175.827 176.600 -0.051 0.000 0.945 152 E CA -0.431 55.947 56.400 -0.037 0.000 0.792 152 E CB 1.501 31.188 29.700 -0.022 0.000 1.125 152 E HN 0.844 nan 8.360 nan 0.000 0.397 153 G N 1.546 110.312 108.800 -0.056 0.000 2.489 153 G HA2 0.477 4.437 3.960 -0.000 0.000 0.305 153 G HA3 0.477 4.437 3.960 -0.000 0.000 0.305 153 G C -1.358 173.518 174.900 -0.039 0.000 1.311 153 G CA -0.297 44.772 45.100 -0.051 0.000 0.813 153 G HN 0.602 nan 8.290 nan 0.000 0.480 154 A N -0.637 122.164 122.820 -0.032 0.000 2.484 154 A HA 0.555 4.874 4.320 -0.000 0.000 0.268 154 A C 1.533 179.107 177.584 -0.017 0.000 1.114 154 A CA 1.509 53.534 52.037 -0.019 0.000 0.780 154 A CB -0.689 18.303 19.000 -0.014 0.000 1.061 154 A HN 2.772 nan 8.150 nan 0.000 0.505 155 G N 1.318 110.118 108.800 -0.001 0.000 2.213 155 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.236 155 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.236 155 G C 0.070 174.983 174.900 0.021 0.000 0.991 155 G CA 0.252 45.365 45.100 0.023 0.000 0.629 155 G HN 0.640 nan 8.290 nan 0.000 0.517 156 L N 0.000 121.205 121.223 -0.030 0.000 2.949 156 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 156 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 156 L CB 0.000 41.981 42.059 -0.130 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502