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 2oig_1_C DATA FIRST_RESID 22 DATA SEQUENCE PFRFSPEPTL EDIRRLHAXX XXXXXXXQFH QPRNLLLALV GEVGELAELF DATA SEQUENCE QWKSDTXXGP QAWPPKERAA LQEELSDVLI YLVALAARCH VDLPQAVISK DATA SEQUENCE M 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.320 177.300 0.033 0.000 1.155 22 P CA 0.000 63.117 63.100 0.028 0.000 0.800 22 P CB 0.000 31.708 31.700 0.013 0.000 0.726 23 F N 0.771 120.699 119.950 -0.037 0.000 2.470 23 F HA 0.807 5.334 4.527 -0.000 0.000 0.329 23 F C 0.564 176.328 175.800 -0.060 0.000 1.072 23 F CA -0.137 57.836 58.000 -0.044 0.000 0.989 23 F CB 1.495 40.455 39.000 -0.068 0.000 1.193 23 F HN 0.597 nan 8.300 nan 0.000 0.481 24 R N 4.354 124.282 120.500 -0.952 0.000 2.824 24 R HA 0.266 4.606 4.340 0.000 0.000 0.267 24 R C -2.107 174.004 176.300 -0.316 0.000 1.035 24 R CA -0.591 55.244 56.100 -0.442 0.000 0.887 24 R CB 0.674 30.831 30.300 -0.239 0.000 1.262 24 R HN 0.700 nan 8.270 nan 0.000 0.487 25 F N 1.157 121.000 119.950 -0.179 0.000 2.399 25 F HA 0.379 4.906 4.527 0.000 0.000 0.328 25 F C 0.671 176.412 175.800 -0.098 0.000 1.084 25 F CA -1.126 56.813 58.000 -0.102 0.000 1.053 25 F CB 2.281 41.273 39.000 -0.012 0.000 1.209 25 F HN 0.416 nan 8.300 nan 0.000 0.502 26 S N 3.283 119.036 115.700 0.088 0.000 2.548 26 S HA 0.068 4.538 4.470 0.000 0.000 0.277 26 S C -1.316 173.300 174.600 0.027 0.000 1.315 26 S CA -1.022 57.188 58.200 0.017 0.000 1.050 26 S CB 0.928 64.114 63.200 -0.024 0.000 0.918 26 S HN 0.448 nan 8.310 nan 0.000 0.497 27 P HA -0.110 nan 4.420 nan 0.000 0.234 27 P C 0.020 177.323 177.300 0.005 0.000 1.162 27 P CA 0.973 64.083 63.100 0.017 0.000 0.759 27 P CB -0.194 31.510 31.700 0.006 0.000 0.813 28 E N -1.634 118.561 120.200 -0.008 0.000 2.369 28 E HA 0.292 4.642 4.350 0.000 0.000 0.279 28 E C -3.243 173.335 176.600 -0.037 0.000 1.179 28 E CA -1.498 54.889 56.400 -0.020 0.000 0.919 28 E CB -0.311 29.380 29.700 -0.014 0.000 1.253 28 E HN -0.285 nan 8.360 nan 0.000 0.421 29 P HA 0.076 nan 4.420 nan 0.000 0.264 29 P C -0.184 177.091 177.300 -0.041 0.000 1.193 29 P CA 0.259 63.335 63.100 -0.040 0.000 0.763 29 P CB 0.543 32.215 31.700 -0.047 0.000 0.810 30 T N 0.053 114.592 114.554 -0.025 0.000 2.726 30 T HA 0.156 4.506 4.350 0.000 0.000 0.294 30 T C 1.379 176.065 174.700 -0.023 0.000 1.013 30 T CA -0.582 61.507 62.100 -0.017 0.000 0.996 30 T CB 0.238 69.102 68.868 -0.006 0.000 1.016 30 T HN 0.172 nan 8.240 nan 0.000 0.529 31 L N -0.022 121.191 121.223 -0.016 0.000 2.201 31 L HA -0.023 4.317 4.340 0.000 0.000 0.212 31 L C 2.914 179.774 176.870 -0.016 0.000 1.105 31 L CA 1.474 56.303 54.840 -0.019 0.000 0.775 31 L CB -0.556 41.498 42.059 -0.008 0.000 0.913 31 L HN 0.792 nan 8.230 nan 0.000 0.440 32 E N 0.374 120.568 120.200 -0.010 0.000 2.152 32 E HA -0.181 4.169 4.350 0.000 0.000 0.192 32 E C 1.508 178.103 176.600 -0.010 0.000 0.983 32 E CA 1.270 57.666 56.400 -0.007 0.000 0.818 32 E CB 0.029 29.728 29.700 -0.003 0.000 0.758 32 E HN 0.355 nan 8.360 nan 0.000 0.467 33 D N 0.285 120.677 120.400 -0.014 0.000 2.075 33 D HA -0.089 4.551 4.640 0.000 0.000 0.196 33 D C 1.996 178.287 176.300 -0.016 0.000 0.985 33 D CA 1.396 55.388 54.000 -0.015 0.000 0.834 33 D CB -0.431 40.358 40.800 -0.019 0.000 0.987 33 D HN 0.256 nan 8.370 nan 0.000 0.452 34 I N 0.783 121.336 120.570 -0.028 0.000 2.479 34 I HA -0.282 3.888 4.170 0.000 0.000 0.258 34 I C 2.481 178.587 176.117 -0.018 0.000 1.165 34 I CA 0.909 62.188 61.300 -0.035 0.000 1.422 34 I CB -0.201 37.763 38.000 -0.060 0.000 1.087 34 I HN 0.007 nan 8.210 nan 0.000 0.441 35 R N 1.844 122.336 120.500 -0.013 0.000 2.075 35 R HA -0.148 4.192 4.340 0.000 0.000 0.226 35 R C 2.555 178.859 176.300 0.007 0.000 1.114 35 R CA 1.383 57.481 56.100 -0.003 0.000 0.972 35 R CB -0.119 30.176 30.300 -0.008 0.000 0.869 35 R HN 0.409 nan 8.270 nan 0.000 0.437 36 R N 0.309 120.809 120.500 0.001 0.000 2.115 36 R HA -0.016 4.324 4.340 0.000 0.000 0.226 36 R C 2.004 178.306 176.300 0.003 0.000 1.100 36 R CA 1.161 57.261 56.100 0.000 0.000 0.980 36 R CB -0.526 29.773 30.300 -0.003 0.000 0.875 36 R HN 0.241 nan 8.270 nan 0.000 0.445 37 L N 0.062 121.291 121.223 0.009 0.000 2.291 37 L HA -0.016 4.324 4.340 0.000 0.000 0.214 37 L C 2.214 179.110 176.870 0.043 0.000 1.120 37 L CA 1.328 56.177 54.840 0.016 0.000 0.799 37 L CB -0.355 41.708 42.059 0.007 0.000 0.925 37 L HN 0.409 nan 8.230 nan 0.000 0.446 38 H N -0.421 118.616 119.070 -0.056 0.000 2.855 38 H HA 0.372 4.928 4.556 0.000 0.000 0.259 38 H C 1.231 176.543 175.328 -0.028 0.000 0.972 38 H CA 0.314 56.319 56.048 -0.071 0.000 1.213 38 H CB 0.327 29.997 29.762 -0.153 0.000 1.451 38 H HN 0.163 nan 8.280 nan 0.000 0.484 50 F N 2.492 122.424 119.950 -0.029 0.000 2.037 50 F HA -0.299 4.228 4.527 0.000 0.000 0.296 50 F C 1.140 177.081 175.800 0.234 0.000 1.132 50 F CA 1.902 59.974 58.000 0.121 0.000 1.211 50 F CB -0.292 38.852 39.000 0.240 0.000 0.951 50 F HN 0.412 nan 8.300 nan 0.000 0.503 51 H N 0.554 119.807 119.070 0.304 0.000 5.016 51 H HA -0.038 4.518 4.556 0.000 0.000 0.173 51 H C 0.059 175.454 175.328 0.111 0.000 0.847 51 H CA -0.707 55.444 56.048 0.172 0.000 1.279 51 H CB -0.582 29.261 29.762 0.134 0.000 1.404 51 H HN 0.262 nan 8.280 nan 0.000 0.941 52 Q N 0.057 119.985 119.800 0.212 0.000 2.207 52 Q HA 0.141 4.481 4.340 0.000 0.000 0.237 52 Q C -1.512 174.550 176.000 0.103 0.000 0.998 52 Q CA -2.270 53.612 55.803 0.131 0.000 0.951 52 Q CB 0.700 29.503 28.738 0.109 0.000 1.213 52 Q HN 0.137 nan 8.270 nan 0.000 0.499 53 P HA -0.127 nan 4.420 nan 0.000 0.213 53 P C 0.702 178.024 177.300 0.037 0.000 1.176 53 P CA 1.742 64.876 63.100 0.057 0.000 0.919 53 P CB 0.220 31.953 31.700 0.055 0.000 0.791 54 R N -1.675 118.844 120.500 0.031 0.000 2.300 54 R HA 0.130 4.470 4.340 0.000 0.000 0.199 54 R C 1.313 177.611 176.300 -0.004 0.000 0.920 54 R CA 0.361 56.467 56.100 0.011 0.000 1.046 54 R CB -0.483 29.824 30.300 0.011 0.000 0.984 54 R HN 0.224 nan 8.270 nan 0.000 0.493 55 N N 0.565 119.272 118.700 0.012 0.000 2.376 55 N HA 0.008 4.748 4.740 0.000 0.000 0.177 55 N C 1.494 176.964 175.510 -0.067 0.000 1.024 55 N CA 0.629 53.672 53.050 -0.012 0.000 0.893 55 N CB 0.131 38.647 38.487 0.049 0.000 0.980 55 N HN 0.090 nan 8.380 nan 0.000 0.439 56 L N -0.275 120.934 121.223 -0.023 0.000 2.240 56 L HA 0.053 4.393 4.340 0.000 0.000 0.211 56 L C 1.714 178.533 176.870 -0.085 0.000 1.106 56 L CA 0.382 55.202 54.840 -0.033 0.000 0.793 56 L CB -0.036 42.055 42.059 0.054 0.000 0.927 56 L HN 0.172 nan 8.230 nan 0.000 0.446 57 L N -0.834 120.353 121.223 -0.060 0.000 2.270 57 L HA -0.057 4.283 4.340 0.000 0.000 0.210 57 L C 2.001 178.809 176.870 -0.103 0.000 1.104 57 L CA 1.459 56.261 54.840 -0.064 0.000 0.804 57 L CB -0.088 41.952 42.059 -0.033 0.000 0.937 57 L HN 0.119 nan 8.230 nan 0.000 0.450 58 L N -0.906 120.246 121.223 -0.118 0.000 2.341 58 L HA 0.037 4.377 4.340 0.000 0.000 0.214 58 L C 2.371 179.113 176.870 -0.214 0.000 1.115 58 L CA 0.753 55.514 54.840 -0.132 0.000 0.820 58 L CB -0.482 41.517 42.059 -0.101 0.000 0.944 58 L HN 0.323 nan 8.230 nan 0.000 0.452 59 A N -0.498 122.121 122.820 -0.336 0.000 2.072 59 A HA -0.074 4.246 4.320 0.000 0.000 0.216 59 A C 2.043 179.238 177.584 -0.649 0.000 1.156 59 A CA 0.593 52.262 52.037 -0.613 0.000 0.701 59 A CB -0.164 18.234 19.000 -1.003 0.000 0.816 59 A HN 0.292 nan 8.150 nan 0.000 0.458 60 L N -0.247 120.747 121.223 -0.382 0.000 2.068 60 L HA 0.001 4.341 4.340 0.000 0.000 0.204 60 L C 2.204 178.987 176.870 -0.145 0.000 1.076 60 L CA 1.783 56.505 54.840 -0.197 0.000 0.753 60 L CB -0.564 41.444 42.059 -0.085 0.000 0.910 60 L HN 0.099 nan 8.230 nan 0.000 0.439 61 V N 0.451 120.284 119.914 -0.136 0.000 2.594 61 V HA -0.173 3.947 4.120 0.000 0.000 0.253 61 V C 2.544 178.575 176.094 -0.104 0.000 1.069 61 V CA 1.528 63.768 62.300 -0.100 0.000 1.082 61 V CB -1.545 30.228 31.823 -0.084 0.000 0.680 61 V HN 0.644 nan 8.190 nan 0.000 0.469 62 G N -0.223 108.489 108.800 -0.147 0.000 2.414 62 G HA2 -0.175 3.785 3.960 0.000 0.000 0.215 62 G HA3 -0.175 3.785 3.960 0.000 0.000 0.215 62 G C 1.433 176.280 174.900 -0.089 0.000 1.188 62 G CA 0.488 45.513 45.100 -0.125 0.000 0.783 62 G HN 0.483 nan 8.290 nan 0.000 0.537 63 E N 0.567 120.712 120.200 -0.093 0.000 2.153 63 E HA -0.074 4.276 4.350 0.000 0.000 0.194 63 E C 2.756 179.341 176.600 -0.024 0.000 0.988 63 E CA 0.598 56.982 56.400 -0.027 0.000 0.811 63 E CB -0.404 29.313 29.700 0.027 0.000 0.746 63 E HN 0.338 nan 8.360 nan 0.000 0.466 64 V N 0.667 120.555 119.914 -0.045 0.000 2.759 64 V HA -0.116 4.004 4.120 0.000 0.000 0.256 64 V C 2.248 178.315 176.094 -0.046 0.000 1.080 64 V CA 1.700 63.972 62.300 -0.047 0.000 1.101 64 V CB -0.716 31.073 31.823 -0.057 0.000 0.698 64 V HN 0.294 nan 8.190 nan 0.000 0.477 65 G N -0.654 108.119 108.800 -0.046 0.000 2.494 65 G HA2 -0.086 3.874 3.960 0.000 0.000 0.216 65 G HA3 -0.086 3.874 3.960 0.000 0.000 0.216 65 G C 1.450 176.336 174.900 -0.025 0.000 1.140 65 G CA 0.227 45.302 45.100 -0.042 0.000 0.801 65 G HN 0.528 nan 8.290 nan 0.000 0.536 66 E N -0.130 120.064 120.200 -0.010 0.000 2.086 66 E HA -0.004 4.346 4.350 0.000 0.000 0.190 66 E C 2.377 179.002 176.600 0.041 0.000 0.975 66 E CA 0.310 56.718 56.400 0.013 0.000 0.813 66 E CB -0.135 29.576 29.700 0.020 0.000 0.768 66 E HN 0.334 nan 8.360 nan 0.000 0.457 67 L N 1.481 122.726 121.223 0.038 0.000 2.046 67 L HA -0.081 4.259 4.340 0.000 0.000 0.208 67 L C 2.253 179.170 176.870 0.079 0.000 1.077 67 L CA 1.945 56.827 54.840 0.069 0.000 0.747 67 L CB -0.578 41.488 42.059 0.013 0.000 0.896 67 L HN 0.010 nan 8.230 nan 0.000 0.432 68 A N -1.180 121.642 122.820 0.003 0.000 2.015 68 A HA -0.166 4.154 4.320 0.000 0.000 0.219 68 A C 2.157 179.754 177.584 0.021 0.000 1.163 68 A CA 1.505 53.529 52.037 -0.022 0.000 0.646 68 A CB -0.540 18.421 19.000 -0.066 0.000 0.806 68 A HN 0.609 nan 8.150 nan 0.000 0.448 69 E N -0.138 120.070 120.200 0.013 0.000 2.208 69 E HA -0.044 4.306 4.350 0.000 0.000 0.193 69 E C 0.898 177.503 176.600 0.009 0.000 0.988 69 E CA 0.524 56.902 56.400 -0.036 0.000 0.828 69 E CB -0.174 29.508 29.700 -0.029 0.000 0.763 69 E HN 0.647 nan 8.360 nan 0.000 0.478 70 L N 0.155 121.471 121.223 0.155 0.000 2.682 70 L HA 0.085 4.425 4.340 0.000 0.000 0.240 70 L C 0.735 177.708 176.870 0.171 0.000 1.178 70 L CA 0.168 55.096 54.840 0.147 0.000 0.970 70 L CB -0.121 42.115 42.059 0.295 0.000 1.179 70 L HN 0.055 nan 8.230 nan 0.000 0.435 71 F N -1.046 118.892 119.950 -0.019 0.000 2.839 71 F HA -0.017 4.510 4.527 -0.000 0.000 0.355 71 F C 2.267 178.006 175.800 -0.102 0.000 0.904 71 F CA -0.227 57.791 58.000 0.029 0.000 1.098 71 F CB 0.193 39.240 39.000 0.078 0.000 0.982 71 F HN 0.023 nan 8.300 nan 0.000 0.600 72 Q N 0.000 119.736 119.800 -0.108 0.000 2.096 72 Q HA -0.256 4.084 4.340 0.000 0.000 0.208 72 Q C 0.679 176.438 176.000 -0.403 0.000 0.993 72 Q CA 2.432 57.974 55.803 -0.437 0.000 0.862 72 Q CB -1.054 27.133 28.738 -0.919 0.000 0.915 72 Q HN 0.609 nan 8.270 nan 0.000 0.416 73 W N 1.438 122.734 121.300 -0.006 0.000 3.213 73 W HA 0.292 4.952 4.660 -0.000 0.000 0.430 73 W C 0.542 177.024 176.519 -0.062 0.000 0.975 73 W CA -1.287 56.036 57.345 -0.036 0.000 2.015 73 W CB 0.533 29.959 29.460 -0.058 0.000 1.047 73 W HN -0.038 nan 8.180 nan 0.000 0.797 74 K N 0.983 121.452 120.400 0.116 0.000 2.617 74 K HA 0.610 4.930 4.320 0.000 0.000 0.298 74 K C 0.591 177.254 176.600 0.105 0.000 0.984 74 K CA -0.160 56.165 56.287 0.063 0.000 1.299 74 K CB 0.101 32.626 32.500 0.043 0.000 1.608 74 K HN -0.036 nan 8.250 nan 0.000 0.730 75 S N -0.726 115.036 115.700 0.104 0.000 2.645 75 S HA 0.202 4.672 4.470 0.000 0.000 0.268 75 S C -1.877 172.782 174.600 0.099 0.000 1.110 75 S CA -1.043 57.215 58.200 0.097 0.000 0.823 75 S CB 0.508 63.754 63.200 0.076 0.000 1.091 75 S HN 0.279 nan 8.310 nan 0.000 0.466 76 D N 1.293 121.743 120.400 0.083 0.000 2.344 76 D HA 0.699 5.339 4.640 0.000 0.000 0.253 76 D C -0.037 176.300 176.300 0.063 0.000 1.255 76 D CA 1.253 55.298 54.000 0.075 0.000 0.894 76 D CB 0.838 41.674 40.800 0.060 0.000 1.067 76 D HN 0.609 nan 8.370 nan 0.000 0.492 81 P HA 0.141 nan 4.420 nan 0.000 0.261 81 P C 1.324 178.122 177.300 -0.837 0.000 1.268 81 P CA 0.647 62.831 63.100 -1.527 0.000 0.833 81 P CB 0.454 31.352 31.700 -1.336 0.000 1.231 82 Q N -0.635 118.910 119.800 -0.425 0.000 2.435 82 Q HA 0.124 4.464 4.340 0.000 0.000 0.207 82 Q C 0.994 176.917 176.000 -0.128 0.000 0.956 82 Q CA 0.868 56.529 55.803 -0.236 0.000 0.917 82 Q CB -0.268 28.364 28.738 -0.176 0.000 0.997 82 Q HN 0.056 nan 8.270 nan 0.000 0.497 83 A N 0.042 122.797 122.820 -0.108 0.000 2.676 83 A HA 0.295 4.615 4.320 0.000 0.000 0.297 83 A C -1.079 176.622 177.584 0.195 0.000 1.132 83 A CA -0.733 51.325 52.037 0.036 0.000 0.972 83 A CB 0.058 19.086 19.000 0.047 0.000 1.197 83 A HN 0.276 nan 8.150 nan 0.000 0.524 84 W N 0.545 121.824 121.300 -0.035 0.000 2.375 84 W HA 0.523 5.183 4.660 -0.000 0.000 0.336 84 W C -2.355 174.150 176.519 -0.024 0.000 1.160 84 W CA -2.623 54.696 57.345 -0.044 0.000 1.266 84 W CB -0.192 29.227 29.460 -0.069 0.000 1.195 84 W HN 0.097 nan 8.180 nan 0.000 0.599 85 P HA -0.048 nan 4.420 nan 0.000 0.271 85 P C -1.879 175.494 177.300 0.122 0.000 1.228 85 P CA -0.188 62.975 63.100 0.104 0.000 0.797 85 P CB 0.174 31.896 31.700 0.036 0.000 0.914 86 P HA -0.097 nan 4.420 nan 0.000 0.214 86 P C 1.064 178.411 177.300 0.078 0.000 1.162 86 P CA 1.808 64.954 63.100 0.077 0.000 0.874 86 P CB -0.088 31.644 31.700 0.053 0.000 0.784 87 K N -0.342 120.092 120.400 0.057 0.000 2.360 87 K HA -0.166 4.154 4.320 0.000 0.000 0.201 87 K C 1.899 178.539 176.600 0.067 0.000 1.046 87 K CA 1.168 57.485 56.287 0.050 0.000 0.940 87 K CB -0.194 32.323 32.500 0.028 0.000 0.748 87 K HN 0.327 nan 8.250 nan 0.000 0.465 88 E N 0.292 120.547 120.200 0.091 0.000 2.030 88 E HA -0.067 4.283 4.350 0.000 0.000 0.189 88 E C 2.085 178.842 176.600 0.262 0.000 0.974 88 E CA 0.280 56.763 56.400 0.137 0.000 0.807 88 E CB 0.032 29.779 29.700 0.078 0.000 0.771 88 E HN 0.141 nan 8.360 nan 0.000 0.451 89 R N 0.681 121.351 120.500 0.283 0.000 2.119 89 R HA -0.208 4.132 4.340 0.000 0.000 0.246 89 R C 2.232 178.614 176.300 0.138 0.000 1.146 89 R CA 1.470 57.692 56.100 0.204 0.000 0.962 89 R CB -0.249 30.130 30.300 0.132 0.000 0.863 89 R HN 0.135 nan 8.270 nan 0.000 0.442 90 A N 0.033 122.922 122.820 0.114 0.000 1.972 90 A HA -0.104 4.216 4.320 0.000 0.000 0.219 90 A C 2.167 179.802 177.584 0.085 0.000 1.169 90 A CA 1.721 53.807 52.037 0.083 0.000 0.635 90 A CB -0.468 18.571 19.000 0.065 0.000 0.810 90 A HN 0.509 nan 8.150 nan 0.000 0.446 91 A N -1.207 121.678 122.820 0.108 0.000 2.081 91 A HA 0.257 4.577 4.320 0.000 0.000 0.214 91 A C 1.931 179.596 177.584 0.136 0.000 1.158 91 A CA 1.103 53.203 52.037 0.105 0.000 0.724 91 A CB -0.336 18.723 19.000 0.098 0.000 0.826 91 A HN 0.553 nan 8.150 nan 0.000 0.463 92 L N -0.077 121.253 121.223 0.179 0.000 2.217 92 L HA -0.104 4.236 4.340 0.000 0.000 0.211 92 L C 2.274 179.212 176.870 0.114 0.000 1.107 92 L CA 1.960 56.917 54.840 0.195 0.000 0.783 92 L CB -0.409 41.763 42.059 0.188 0.000 0.919 92 L HN 0.521 nan 8.230 nan 0.000 0.442 93 Q N -1.160 118.691 119.800 0.084 0.000 2.250 93 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 93 Q C 1.829 177.851 176.000 0.037 0.000 0.941 93 Q CA 1.010 56.844 55.803 0.053 0.000 0.872 93 Q CB -0.145 28.620 28.738 0.046 0.000 0.965 93 Q HN 0.586 nan 8.270 nan 0.000 0.480 94 E N 1.518 121.746 120.200 0.047 0.000 2.017 94 E HA -0.213 4.137 4.350 0.000 0.000 0.193 94 E C 1.799 178.418 176.600 0.031 0.000 0.997 94 E CA 1.147 57.566 56.400 0.032 0.000 0.804 94 E CB 0.028 29.752 29.700 0.041 0.000 0.757 94 E HN 0.204 nan 8.360 nan 0.000 0.448 95 E N 0.848 121.080 120.200 0.054 0.000 2.204 95 E HA -0.081 4.269 4.350 0.000 0.000 0.194 95 E C 2.010 178.634 176.600 0.040 0.000 0.989 95 E CA 0.407 56.839 56.400 0.053 0.000 0.824 95 E CB -0.044 29.702 29.700 0.076 0.000 0.756 95 E HN 0.159 nan 8.360 nan 0.000 0.477 96 L N -0.021 121.225 121.223 0.040 0.000 2.056 96 L HA -0.167 4.173 4.340 0.000 0.000 0.207 96 L C 2.473 179.337 176.870 -0.011 0.000 1.078 96 L CA 1.440 56.292 54.840 0.019 0.000 0.749 96 L CB -0.503 41.572 42.059 0.027 0.000 0.901 96 L HN 0.247 nan 8.230 nan 0.000 0.433 97 S N -0.934 114.751 115.700 -0.025 0.000 2.368 97 S HA -0.213 4.257 4.470 0.000 0.000 0.224 97 S C 1.589 176.143 174.600 -0.077 0.000 1.029 97 S CA 1.348 59.510 58.200 -0.063 0.000 0.988 97 S CB -0.444 62.715 63.200 -0.069 0.000 0.838 97 S HN 0.314 nan 8.310 nan 0.000 0.462 98 D N 1.587 121.957 120.400 -0.049 0.000 2.126 98 D HA -0.107 4.533 4.640 0.000 0.000 0.190 98 D C 2.050 178.360 176.300 0.017 0.000 1.001 98 D CA 1.537 55.512 54.000 -0.042 0.000 0.841 98 D CB -0.725 40.099 40.800 0.040 0.000 0.949 98 D HN 0.332 nan 8.370 nan 0.000 0.446 99 V N 0.502 120.440 119.914 0.041 0.000 2.255 99 V HA -0.246 3.874 4.120 0.000 0.000 0.247 99 V C 2.406 178.510 176.094 0.018 0.000 1.051 99 V CA 1.418 63.750 62.300 0.055 0.000 1.018 99 V CB -0.634 31.197 31.823 0.013 0.000 0.641 99 V HN 0.186 nan 8.190 nan 0.000 0.445 100 L N 0.298 121.501 121.223 -0.034 0.000 1.963 100 L HA -0.216 4.124 4.340 0.000 0.000 0.220 100 L C 2.259 179.069 176.870 -0.100 0.000 1.076 100 L CA 2.084 56.889 54.840 -0.060 0.000 0.772 100 L CB -0.774 41.235 42.059 -0.083 0.000 0.892 100 L HN 0.255 nan 8.230 nan 0.000 0.435 101 I N -1.720 118.736 120.570 -0.189 0.000 2.367 101 I HA -0.420 3.750 4.170 0.000 0.000 0.256 101 I C 2.046 177.902 176.117 -0.435 0.000 1.132 101 I CA 1.816 62.898 61.300 -0.364 0.000 1.397 101 I CB -0.420 37.241 38.000 -0.565 0.000 1.074 101 I HN 0.378 nan 8.210 nan 0.000 0.435 102 Y N -0.905 119.277 120.300 -0.196 0.000 2.343 102 Y HA -0.075 4.475 4.550 -0.000 0.000 0.294 102 Y C 2.200 178.039 175.900 -0.101 0.000 1.122 102 Y CA 0.225 58.226 58.100 -0.164 0.000 1.173 102 Y CB -0.074 38.297 38.460 -0.148 0.000 1.077 102 Y HN 0.034 nan 8.280 nan 0.000 0.542 103 L N -0.303 120.961 121.223 0.070 0.000 2.083 103 L HA -0.137 4.203 4.340 0.000 0.000 0.209 103 L C 1.928 178.802 176.870 0.006 0.000 1.083 103 L CA 1.380 56.236 54.840 0.028 0.000 0.752 103 L CB -0.951 41.113 42.059 0.009 0.000 0.899 103 L HN 0.027 nan 8.230 nan 0.000 0.433 104 V N 0.527 120.426 119.914 -0.025 0.000 2.214 104 V HA -0.370 3.750 4.120 0.000 0.000 0.247 104 V C 2.839 178.924 176.094 -0.015 0.000 1.051 104 V CA 2.160 64.440 62.300 -0.034 0.000 1.003 104 V CB -1.562 30.218 31.823 -0.071 0.000 0.635 104 V HN 0.650 nan 8.190 nan 0.000 0.447 105 A N -0.156 122.653 122.820 -0.018 0.000 1.881 105 A HA -0.304 4.016 4.320 0.000 0.000 0.219 105 A C 2.198 179.801 177.584 0.032 0.000 1.215 105 A CA 2.632 54.682 52.037 0.022 0.000 0.648 105 A CB -0.940 18.084 19.000 0.040 0.000 0.832 105 A HN 0.497 nan 8.150 nan 0.000 0.455 106 L N -0.391 120.860 121.223 0.048 0.000 2.021 106 L HA -0.180 4.160 4.340 0.000 0.000 0.215 106 L C 2.649 179.532 176.870 0.022 0.000 1.074 106 L CA 2.674 57.538 54.840 0.040 0.000 0.760 106 L CB -0.990 41.092 42.059 0.038 0.000 0.889 106 L HN 0.400 nan 8.230 nan 0.000 0.433 107 A N -0.808 122.021 122.820 0.014 0.000 1.897 107 A HA 0.074 4.394 4.320 0.000 0.000 0.215 107 A C 2.351 179.930 177.584 -0.008 0.000 1.181 107 A CA 1.324 53.368 52.037 0.011 0.000 0.620 107 A CB -1.091 17.915 19.000 0.011 0.000 0.821 107 A HN 0.566 nan 8.150 nan 0.000 0.443 108 A N -1.096 121.711 122.820 -0.022 0.000 2.225 108 A HA -0.031 4.289 4.320 0.000 0.000 0.215 108 A C 2.045 179.546 177.584 -0.139 0.000 1.164 108 A CA 1.765 53.769 52.037 -0.056 0.000 0.710 108 A CB -0.327 18.652 19.000 -0.035 0.000 0.780 108 A HN 0.383 nan 8.150 nan 0.000 0.473 109 R N -2.110 118.325 120.500 -0.108 0.000 2.335 109 R HA 0.199 4.539 4.340 0.000 0.000 0.210 109 R C 1.095 177.331 176.300 -0.107 0.000 0.892 109 R CA 0.881 56.886 56.100 -0.159 0.000 1.048 109 R CB -0.678 29.605 30.300 -0.029 0.000 1.067 109 R HN 0.387 nan 8.270 nan 0.000 0.524 110 C N 0.497 119.796 119.300 -0.001 0.000 2.696 110 C HA 0.258 4.718 4.460 0.000 0.000 0.264 110 C C -0.244 174.903 174.990 0.261 0.000 1.288 110 C CA -0.095 59.003 59.018 0.134 0.000 1.717 110 C CB -1.110 26.678 27.740 0.080 0.000 1.893 110 C HN 0.632 nan 8.230 nan 0.000 0.577 111 H N -1.143 117.939 119.070 0.021 0.000 2.819 111 H HA -0.125 4.431 4.556 0.000 0.000 0.323 111 H C -0.574 174.763 175.328 0.014 0.000 1.243 111 H CA 0.500 56.558 56.048 0.018 0.000 1.163 111 H CB -1.778 27.994 29.762 0.016 0.000 1.493 111 H HN 0.311 nan 8.280 nan 0.000 0.434 112 V N 1.196 121.169 119.914 0.098 0.000 2.487 112 V HA 0.058 4.178 4.120 0.000 0.000 0.298 112 V C 0.827 176.946 176.094 0.042 0.000 1.028 112 V CA -0.648 61.690 62.300 0.064 0.000 0.860 112 V CB 2.202 34.053 31.823 0.047 0.000 0.991 112 V HN 0.286 nan 8.190 nan 0.000 0.427 113 D N 3.820 124.242 120.400 0.038 0.000 2.662 113 D HA -0.003 4.637 4.640 0.000 0.000 0.228 113 D C 1.277 177.589 176.300 0.020 0.000 1.093 113 D CA -0.035 53.981 54.000 0.027 0.000 1.075 113 D CB 0.405 41.221 40.800 0.026 0.000 1.122 113 D HN 0.504 nan 8.370 nan 0.000 0.475 114 L N 4.465 125.698 121.223 0.017 0.000 2.058 114 L HA -0.229 4.111 4.340 0.000 0.000 0.226 114 L C -1.014 175.864 176.870 0.014 0.000 1.089 114 L CA 2.346 57.194 54.840 0.013 0.000 0.799 114 L CB -1.343 40.720 42.059 0.008 0.000 0.900 114 L HN 0.272 nan 8.230 nan 0.000 0.442 115 P HA -0.161 nan 4.420 nan 0.000 0.211 115 P C 1.549 178.858 177.300 0.016 0.000 1.179 115 P CA 1.355 64.464 63.100 0.015 0.000 0.910 115 P CB -0.140 31.568 31.700 0.013 0.000 0.785 116 Q N -0.377 119.432 119.800 0.015 0.000 2.030 116 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 116 Q C 2.295 178.303 176.000 0.014 0.000 0.986 116 Q CA 2.053 57.864 55.803 0.014 0.000 0.843 116 Q CB -1.754 26.992 28.738 0.014 0.000 0.904 116 Q HN 0.176 nan 8.270 nan 0.000 0.420 117 A N 0.356 123.185 122.820 0.015 0.000 2.159 117 A HA -0.170 4.150 4.320 0.000 0.000 0.222 117 A C 2.344 179.935 177.584 0.012 0.000 1.163 117 A CA 1.631 53.676 52.037 0.014 0.000 0.664 117 A CB -0.554 18.455 19.000 0.016 0.000 0.803 117 A HN 0.223 nan 8.150 nan 0.000 0.470 118 V N -0.047 119.875 119.914 0.013 0.000 2.379 118 V HA -0.167 3.953 4.120 0.000 0.000 0.243 118 V C 2.338 178.439 176.094 0.011 0.000 1.035 118 V CA 1.671 63.978 62.300 0.013 0.000 1.035 118 V CB -0.569 31.264 31.823 0.017 0.000 0.673 118 V HN 0.735 nan 8.190 nan 0.000 0.457 119 I N 0.779 121.356 120.570 0.011 0.000 2.394 119 I HA -0.118 4.052 4.170 0.000 0.000 0.251 119 I C 2.507 178.628 176.117 0.007 0.000 1.136 119 I CA 1.872 63.177 61.300 0.009 0.000 1.425 119 I CB -1.460 36.546 38.000 0.010 0.000 1.079 119 I HN 0.285 nan 8.210 nan 0.000 0.425 120 S N 0.911 116.616 115.700 0.008 0.000 2.400 120 S HA -0.205 4.265 4.470 0.000 0.000 0.232 120 S C 2.034 176.638 174.600 0.005 0.000 1.025 120 S CA 1.200 59.404 58.200 0.006 0.000 0.993 120 S CB -0.737 62.467 63.200 0.007 0.000 0.808 120 S HN 0.586 nan 8.310 nan 0.000 0.478 121 K N 0.166 120.569 120.400 0.005 0.000 2.365 121 K HA 0.170 4.490 4.320 0.000 0.000 0.199 121 K C 0.733 177.334 176.600 0.002 0.000 1.045 121 K CA 0.567 56.856 56.287 0.004 0.000 0.962 121 K CB -0.141 32.361 32.500 0.004 0.000 0.759 121 K HN 0.534 nan 8.250 nan 0.000 0.469 122 M N 0.000 119.602 119.600 0.003 0.000 2.572 122 M HA 0.000 4.480 4.480 0.000 0.000 0.227 122 M CA 0.000 55.301 55.300 0.002 0.000 0.988 122 M CB 0.000 32.602 32.600 0.002 0.000 1.302 122 M HN 0.000 nan 8.290 nan 0.000 0.411