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 2cq1_1_A DATA FIRST_RESID 44 DATA SEQUENCE GSSGSSGDKM DGAPSRVLHI RKLPGEVTET EVIALGLPFG KVTNILMLKG DATA SEQUENCE KNQAFLELAT EEAAITMVNY YSAVTPHLRN QPIYIQYSNH KELKTSGPSS DATA SEQUENCE G 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 44 G HA2 0.000 nan 3.960 nan 0.000 0.244 44 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 44 G C 0.000 174.902 174.900 0.003 0.000 0.946 44 G CA 0.000 45.102 45.100 0.003 0.000 0.502 45 S N 4.875 120.576 115.700 0.002 0.000 2.515 45 S HA 0.073 4.543 4.470 0.001 0.000 0.285 45 S C -0.073 174.527 174.600 -0.001 0.000 1.265 45 S CA 0.420 58.620 58.200 0.000 0.000 1.079 45 S CB 0.584 63.783 63.200 -0.001 0.000 0.877 45 S HN -0.063 8.247 8.310 0.001 0.000 0.493 46 S N 4.851 120.551 115.700 -0.001 0.000 2.596 46 S HA 0.218 4.687 4.470 -0.003 0.000 0.318 46 S C 0.652 175.248 174.600 -0.006 0.000 1.097 46 S CA -0.845 57.353 58.200 -0.003 0.000 1.080 46 S CB 1.463 64.662 63.200 -0.001 0.000 0.991 46 S HN 0.021 8.331 8.310 -0.001 0.000 0.471 47 G N 3.212 112.008 108.800 -0.007 0.000 2.527 47 G HA2 0.075 4.029 3.960 -0.010 0.000 0.279 47 G HA3 0.075 4.029 3.960 -0.010 0.000 0.279 47 G C -1.094 173.798 174.900 -0.013 0.000 1.374 47 G CA -0.424 44.670 45.100 -0.010 0.000 1.053 47 G HN 0.144 8.430 8.290 -0.006 0.000 0.539 48 S N -2.111 113.579 115.700 -0.016 0.000 2.586 48 S HA -0.020 4.437 4.470 -0.021 0.000 0.296 48 S C -1.344 173.242 174.600 -0.022 0.000 1.120 48 S CA -0.273 57.915 58.200 -0.021 0.000 0.927 48 S CB 0.835 64.020 63.200 -0.024 0.000 1.114 48 S HN -0.284 8.017 8.310 -0.015 0.000 0.453 49 S N 5.777 121.463 115.700 -0.024 0.000 2.566 49 S HA 0.400 4.856 4.470 -0.023 0.000 0.324 49 S C -0.363 174.219 174.600 -0.029 0.000 1.081 49 S CA -0.515 57.671 58.200 -0.024 0.000 1.105 49 S CB 0.226 63.414 63.200 -0.020 0.000 0.981 49 S HN 0.232 8.528 8.310 -0.024 0.000 0.464 50 G N 3.753 112.534 108.800 -0.032 0.000 2.667 50 G HA2 0.208 4.146 3.960 -0.036 0.000 0.298 50 G HA3 0.208 4.142 3.960 -0.044 0.000 0.298 50 G C -0.442 174.434 174.900 -0.040 0.000 1.377 50 G CA 0.142 45.219 45.100 -0.038 0.000 0.964 50 G HN 0.056 8.328 8.290 -0.031 0.000 0.493 51 D N 1.005 121.380 120.400 -0.042 0.000 2.154 51 D HA -0.346 4.272 4.640 -0.036 0.000 0.190 51 D C 0.528 176.797 176.300 -0.052 0.000 1.003 51 D CA 1.403 55.377 54.000 -0.044 0.000 0.849 51 D CB 0.116 40.889 40.800 -0.046 0.000 0.942 51 D HN 0.091 8.436 8.370 -0.041 0.000 0.446 52 K N -3.059 117.300 120.400 -0.069 0.000 3.125 52 K HA -0.333 3.925 4.320 -0.103 0.000 0.268 52 K C -1.055 175.497 176.600 -0.079 0.000 1.078 52 K CA 0.266 56.505 56.287 -0.079 0.000 0.775 52 K CB -1.405 31.061 32.500 -0.057 0.000 1.253 52 K HN 0.049 8.254 8.250 -0.075 0.000 0.486 53 M N 0.446 119.993 119.600 -0.088 0.000 2.435 53 M HA -0.007 4.438 4.480 -0.059 0.000 0.344 53 M C -0.989 175.253 176.300 -0.096 0.000 1.329 53 M CA 0.051 55.306 55.300 -0.074 0.000 1.320 53 M CB -0.260 32.305 32.600 -0.058 0.000 1.309 53 M HN -0.292 7.941 8.290 -0.095 0.000 0.451 54 D N 7.138 127.485 120.400 -0.087 0.000 2.396 54 D HA 0.124 4.687 4.640 -0.128 0.000 0.225 54 D C -0.626 175.650 176.300 -0.040 0.000 1.121 54 D CA 0.412 54.360 54.000 -0.086 0.000 0.853 54 D CB 0.506 41.261 40.800 -0.076 0.000 1.043 54 D HN 0.269 8.597 8.370 -0.070 0.000 0.500 55 G N 2.643 111.426 108.800 -0.028 0.000 2.682 55 G HA2 0.039 3.996 3.960 -0.005 0.000 0.200 55 G HA3 0.039 3.993 3.960 -0.010 0.000 0.200 55 G C -1.154 173.754 174.900 0.013 0.000 1.179 55 G CA 0.867 45.963 45.100 -0.007 0.000 0.718 55 G HN 0.520 8.786 8.290 -0.039 0.000 0.685 56 A N 1.829 124.662 122.820 0.022 0.000 3.047 56 A HA 0.399 4.743 4.320 0.041 0.000 0.337 56 A C -2.589 175.046 177.584 0.084 0.000 1.143 56 A CA -1.957 50.105 52.037 0.043 0.000 0.905 56 A CB -0.658 18.360 19.000 0.032 0.000 1.088 56 A HN 0.075 8.231 8.150 0.011 0.000 0.488 57 P HA -0.019 4.639 4.420 0.396 0.000 0.269 57 P C -1.513 175.896 177.300 0.182 0.000 1.205 57 P CA -0.256 62.991 63.100 0.246 0.000 0.780 57 P CB 0.712 32.546 31.700 0.223 0.000 0.858 58 S N -0.167 115.651 115.700 0.195 0.000 2.473 58 S HA 0.175 4.759 4.470 0.071 -0.071 0.307 58 S C 0.728 175.302 174.600 -0.043 0.000 1.094 58 S CA -2.351 55.894 58.200 0.074 0.000 1.070 58 S CB 1.362 64.630 63.200 0.114 0.000 1.019 58 S HN -0.118 8.388 8.310 0.327 0.000 0.480 59 R N 4.139 124.630 120.500 -0.016 0.000 2.120 59 R HA -0.152 4.152 4.340 -0.060 0.000 0.234 59 R C -0.085 176.188 176.300 -0.045 0.000 1.123 59 R CA 1.725 57.803 56.100 -0.036 0.000 0.975 59 R CB -0.318 29.979 30.300 -0.005 0.000 0.866 59 R HN 0.012 8.315 8.270 0.014 -0.025 0.446 60 V N 0.145 120.057 119.914 -0.004 0.000 2.583 60 V HA -0.165 4.184 4.120 0.039 -0.206 0.287 60 V C -1.462 174.649 176.094 0.029 0.000 1.051 60 V CA 0.771 63.096 62.300 0.042 0.000 1.010 60 V CB 0.918 32.800 31.823 0.098 0.000 0.988 60 V HN -0.915 7.267 8.190 0.015 0.018 0.478 61 L N 4.127 125.378 121.223 0.046 0.000 2.346 61 L HA 0.386 4.718 4.340 -0.014 0.000 0.276 61 L C -1.809 175.141 176.870 0.132 0.000 1.006 61 L CA -1.573 53.279 54.840 0.019 0.000 0.817 61 L CB 2.202 44.211 42.059 -0.082 0.000 1.272 61 L HN 0.657 8.928 8.230 0.069 0.000 0.421 62 H N 3.886 122.960 119.070 0.006 0.000 2.487 62 H HA 0.314 4.649 4.556 -0.367 0.000 0.333 62 H C -1.732 173.480 175.328 -0.192 0.000 1.114 62 H CA -1.349 54.595 56.048 -0.174 0.000 1.310 62 H CB 2.759 32.462 29.762 -0.097 0.000 1.462 62 H HN 0.612 9.009 8.280 0.195 0.000 0.516 63 I N 4.513 124.642 120.570 -0.736 0.000 2.569 63 I HA 0.531 4.600 4.170 -0.462 -0.175 0.290 63 I C -1.687 174.041 176.117 -0.649 0.000 1.088 63 I CA -1.136 59.824 61.300 -0.566 0.000 1.047 63 I CB 3.560 41.392 38.000 -0.280 0.000 1.237 63 I HN 0.635 8.411 8.210 -0.723 0.000 0.421 64 R N 3.876 124.120 120.500 -0.427 0.000 2.930 64 R HA 0.744 5.050 4.340 -0.269 -0.127 0.257 64 R C -0.178 175.922 176.300 -0.333 0.000 1.107 64 R CA -2.988 52.940 56.100 -0.287 0.000 0.999 64 R CB 3.091 33.324 30.300 -0.112 0.000 1.209 64 R HN 0.216 8.199 8.270 -0.280 0.119 0.486 65 K N -2.888 117.274 120.400 -0.398 0.000 3.150 65 K HA -0.439 3.662 4.320 -0.365 0.000 0.267 65 K C -1.018 175.409 176.600 -0.287 0.000 1.028 65 K CA 1.080 57.081 56.287 -0.476 0.000 0.753 65 K CB -2.042 29.851 32.500 -1.012 0.000 1.288 65 K HN 0.138 8.216 8.250 -0.288 0.000 0.473 66 L N -0.317 120.791 121.223 -0.191 0.000 2.371 66 L HA 0.127 4.390 4.340 -0.129 0.000 0.272 66 L C -2.070 174.743 176.870 -0.094 0.000 1.124 66 L CA -2.044 52.719 54.840 -0.127 0.000 0.816 66 L CB 0.025 42.025 42.059 -0.099 0.000 1.129 66 L HN -0.837 7.284 8.230 -0.180 0.000 0.448 67 P HA -0.100 4.456 4.420 -0.049 -0.165 0.261 67 P C -0.063 177.214 177.300 -0.039 0.000 1.173 67 P CA 0.077 63.150 63.100 -0.046 0.000 0.760 67 P CB 0.441 32.124 31.700 -0.028 0.000 0.783 68 G N 1.634 110.413 108.800 -0.035 0.000 2.192 68 G HA2 -0.310 3.633 3.960 -0.030 0.000 0.258 68 G HA3 -0.310 3.636 3.960 -0.025 0.000 0.258 68 G C -0.756 174.133 174.900 -0.018 0.000 1.185 68 G CA 0.662 45.746 45.100 -0.027 0.000 0.976 68 G HN 0.206 8.473 8.290 -0.037 0.000 0.446 69 E N 1.431 121.622 120.200 -0.015 0.000 2.442 69 E HA -0.376 3.970 4.350 -0.006 0.000 0.256 69 E C -1.197 175.399 176.600 -0.007 0.000 1.095 69 E CA 0.283 56.678 56.400 -0.008 0.000 0.747 69 E CB -0.185 29.511 29.700 -0.006 0.000 1.310 69 E HN 0.094 8.444 8.360 -0.017 0.000 0.396 70 V N -0.974 118.934 119.914 -0.011 0.000 2.715 70 V HA -0.010 4.105 4.120 -0.007 0.000 0.299 70 V C -0.334 175.759 176.094 -0.002 0.000 1.054 70 V CA 0.425 62.720 62.300 -0.009 0.000 1.077 70 V CB 1.168 32.982 31.823 -0.016 0.000 0.972 70 V HN -0.466 7.715 8.190 -0.015 0.000 0.484 71 T N 2.533 117.088 114.554 0.001 0.000 2.837 71 T HA 0.168 4.522 4.350 0.006 0.000 0.285 71 T C 0.504 175.209 174.700 0.009 0.000 0.984 71 T CA -1.293 60.810 62.100 0.005 0.000 1.049 71 T CB 1.841 70.712 68.868 0.005 0.000 0.947 71 T HN -0.281 7.959 8.240 0.001 0.000 0.472 72 E N 5.453 125.660 120.200 0.012 0.000 2.113 72 E HA -0.506 3.856 4.350 0.019 0.000 0.210 72 E C 1.494 178.104 176.600 0.017 0.000 1.040 72 E CA 4.150 60.560 56.400 0.017 0.000 0.847 72 E CB -0.377 29.334 29.700 0.019 0.000 0.755 72 E HN 0.798 9.165 8.360 0.012 0.000 0.459 73 T N 0.313 114.876 114.554 0.014 0.000 2.624 73 T HA -0.454 3.905 4.350 0.014 0.000 0.266 73 T C 2.074 176.784 174.700 0.016 0.000 1.050 73 T CA 4.110 66.218 62.100 0.013 0.000 1.163 73 T CB -0.606 68.268 68.868 0.010 0.000 0.861 73 T HN -0.048 8.202 8.240 0.012 -0.003 0.443 74 E N 0.643 120.851 120.200 0.014 0.000 2.033 74 E HA -0.324 4.036 4.350 0.018 0.000 0.199 74 E C 2.451 179.066 176.600 0.025 0.000 1.011 74 E CA 3.411 59.821 56.400 0.017 0.000 0.815 74 E CB -0.646 29.060 29.700 0.011 0.000 0.755 74 E HN -0.231 8.059 8.360 0.012 0.078 0.451 75 V N -1.085 118.843 119.914 0.022 0.000 2.720 75 V HA -0.350 3.790 4.120 0.032 0.000 0.256 75 V C 1.590 177.713 176.094 0.049 0.000 1.082 75 V CA 3.072 65.390 62.300 0.031 0.000 1.101 75 V CB -0.643 31.193 31.823 0.020 0.000 0.693 75 V HN -0.720 7.480 8.190 0.016 0.000 0.479 76 I N -1.783 118.810 120.570 0.039 0.000 2.406 76 I HA -0.399 3.801 4.170 0.050 0.000 0.249 76 I C 1.527 177.666 176.117 0.037 0.000 1.122 76 I CA 3.194 64.518 61.300 0.040 0.000 1.431 76 I CB -0.261 37.755 38.000 0.027 0.000 1.087 76 I HN -0.025 8.044 8.210 0.030 0.158 0.424 77 A N -0.242 122.595 122.820 0.028 0.000 2.067 77 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 77 A C 1.341 178.936 177.584 0.019 0.000 1.158 77 A CA 2.823 54.867 52.037 0.013 0.000 0.661 77 A CB -0.440 18.565 19.000 0.009 0.000 0.801 77 A HN 0.282 8.258 8.150 0.027 0.191 0.452 78 L N -5.377 115.887 121.223 0.068 0.000 2.558 78 L HA 0.003 4.401 4.340 0.096 0.000 0.225 78 L C 0.916 177.924 176.870 0.232 0.000 1.128 78 L CA 0.329 55.254 54.840 0.142 0.000 0.868 78 L CB 0.151 42.323 42.059 0.188 0.000 1.006 78 L HN -0.511 7.623 8.230 0.068 0.137 0.454 79 G N -1.751 107.151 108.800 0.170 0.000 2.784 79 G HA2 0.092 4.336 3.960 0.474 0.000 0.208 79 G HA3 0.092 4.163 3.960 0.186 0.000 0.208 79 G C 0.386 175.369 174.900 0.138 0.000 1.120 79 G CA 0.864 46.110 45.100 0.243 0.000 0.774 79 G HN -0.584 7.583 8.290 0.105 0.186 0.528 80 L N 2.327 123.568 121.223 0.031 0.000 2.042 80 L HA -0.010 4.526 4.340 0.009 -0.190 0.210 80 L C -1.037 175.776 176.870 -0.094 0.000 1.076 80 L CA 3.475 58.304 54.840 -0.018 0.000 0.749 80 L CB -1.937 40.102 42.059 -0.032 0.000 0.893 80 L HN -0.206 8.042 8.230 0.030 0.000 0.432 81 P HA -0.260 3.964 4.420 -0.327 0.000 0.214 81 P C 1.088 178.127 177.300 -0.436 0.000 1.169 81 P CA 2.088 64.918 63.100 -0.450 0.000 0.908 81 P CB -0.219 30.988 31.700 -0.821 0.000 0.791 82 F N -4.041 115.838 119.950 -0.117 0.000 2.098 82 F HA -0.087 4.370 4.527 -0.117 0.000 0.294 82 F C 0.749 176.513 175.800 -0.060 0.000 1.107 82 F CA 1.398 59.338 58.000 -0.101 0.000 1.234 82 F CB 0.505 39.446 39.000 -0.099 0.000 1.002 82 F HN -0.344 7.618 8.300 -0.563 0.000 0.472 83 G N -4.544 104.348 108.800 0.153 0.000 2.619 83 G HA2 0.150 4.137 3.960 0.045 0.000 0.305 83 G HA3 0.150 4.160 3.960 0.082 0.000 0.305 83 G C -3.204 171.731 174.900 0.057 0.000 1.330 83 G CA -0.761 44.386 45.100 0.078 0.000 0.789 83 G HN -0.474 7.936 8.290 0.200 0.000 0.487 84 K N 0.463 120.886 120.400 0.038 0.000 2.143 84 K HA 0.086 4.422 4.320 0.027 0.000 0.272 84 K C -1.074 175.548 176.600 0.036 0.000 1.001 84 K CA -0.879 55.426 56.287 0.030 0.000 0.915 84 K CB 1.336 33.847 32.500 0.018 0.000 1.047 84 K HN 0.056 8.326 8.250 0.034 0.000 0.458 85 V N 7.664 127.600 119.914 0.036 0.000 2.372 85 V HA 0.142 4.452 4.120 0.042 -0.165 0.261 85 V C 0.774 176.885 176.094 0.029 0.000 1.055 85 V CA 0.417 62.740 62.300 0.038 0.000 0.930 85 V CB -0.438 31.411 31.823 0.044 0.000 1.031 85 V HN 0.526 8.736 8.190 0.033 0.000 0.479 86 T N 7.333 121.902 114.554 0.026 0.000 3.035 86 T HA -0.013 4.347 4.350 0.017 0.000 0.259 86 T C 0.351 175.063 174.700 0.020 0.000 1.078 86 T CA 0.821 62.933 62.100 0.020 0.000 1.132 86 T CB 0.722 69.599 68.868 0.016 0.000 0.900 86 T HN 0.383 8.640 8.240 0.028 0.000 0.480 87 N N 0.912 119.628 118.700 0.027 0.000 2.324 87 N HA 0.231 4.985 4.740 0.023 0.000 0.285 87 N C -2.833 172.705 175.510 0.046 0.000 1.076 87 N CA -0.082 52.985 53.050 0.028 0.000 0.864 87 N CB 3.559 42.058 38.487 0.020 0.000 1.632 87 N HN -0.578 7.820 8.380 0.031 0.000 0.478 88 I N 0.761 121.361 120.570 0.049 0.000 2.656 88 I HA 0.527 4.917 4.170 0.093 -0.163 0.292 88 I C -2.261 173.905 176.117 0.082 0.000 1.144 88 I CA -1.547 59.797 61.300 0.072 0.000 1.038 88 I CB 3.468 41.503 38.000 0.058 0.000 1.244 88 I HN 0.214 8.447 8.210 0.038 0.000 0.420 89 L N 8.429 129.734 121.223 0.136 0.000 2.372 89 L HA 0.457 4.854 4.340 0.096 0.000 0.273 89 L C -2.306 174.672 176.870 0.181 0.000 0.989 89 L CA -0.610 54.324 54.840 0.156 0.000 0.841 89 L CB 3.961 46.133 42.059 0.189 0.000 1.225 89 L HN 1.002 9.232 8.230 0.173 0.104 0.414 90 M N 7.312 126.978 119.600 0.111 0.000 2.044 90 M HA 0.244 4.778 4.480 0.089 0.000 0.333 90 M C -1.604 174.745 176.300 0.081 0.000 1.004 90 M CA -1.136 54.215 55.300 0.085 0.000 0.954 90 M CB 0.340 32.968 32.600 0.048 0.000 1.468 90 M HN 0.307 8.647 8.290 0.085 0.000 0.414 91 L N 6.671 127.955 121.223 0.102 0.000 2.276 91 L HA 0.184 4.569 4.340 0.075 0.000 0.286 91 L C -0.101 176.800 176.870 0.051 0.000 1.061 91 L CA -0.607 54.285 54.840 0.088 0.000 0.807 91 L CB 0.444 42.583 42.059 0.133 0.000 1.177 91 L HN 0.242 8.544 8.230 0.121 0.000 0.429 92 K N 5.471 125.893 120.400 0.037 0.000 2.180 92 K HA 0.010 4.340 4.320 0.016 0.000 0.250 92 K C -0.687 175.925 176.600 0.021 0.000 1.135 92 K CA 0.102 56.402 56.287 0.022 0.000 1.037 92 K CB -1.755 30.755 32.500 0.016 0.000 1.624 92 K HN 0.640 8.913 8.250 0.038 0.000 0.382 93 G N 2.664 111.477 108.800 0.021 0.000 4.315 93 G HA2 -0.038 3.930 3.960 0.014 0.000 0.190 93 G HA3 -0.038 3.938 3.960 0.027 0.000 0.190 93 G C -0.535 174.374 174.900 0.016 0.000 1.222 93 G CA 1.194 46.306 45.100 0.020 0.000 1.019 93 G HN -0.237 8.065 8.290 0.020 0.000 0.362 94 K N 3.137 123.552 120.400 0.025 0.000 2.576 94 K HA 0.244 4.570 4.320 0.010 0.000 0.209 94 K C -0.633 175.965 176.600 -0.002 0.000 1.049 94 K CA -1.932 54.367 56.287 0.019 0.000 1.140 94 K CB -0.386 32.141 32.500 0.044 0.000 0.871 94 K HN -0.088 8.186 8.250 0.039 0.000 0.479 95 N N -5.245 113.446 118.700 -0.015 0.000 2.705 95 N HA -0.427 4.290 4.740 -0.038 0.000 0.255 95 N C -1.435 174.037 175.510 -0.064 0.000 1.008 95 N CA 1.014 54.035 53.050 -0.047 0.000 0.742 95 N CB -2.507 35.931 38.487 -0.081 0.000 0.906 95 N HN 0.290 8.580 8.380 -0.005 0.088 0.541 96 Q N -2.423 117.363 119.800 -0.024 0.000 2.433 96 Q HA 0.896 5.309 4.340 -0.131 -0.151 0.279 96 Q C -2.129 173.842 176.000 -0.050 0.000 1.105 96 Q CA -0.946 54.827 55.803 -0.049 0.000 0.815 96 Q CB 5.278 34.055 28.738 0.065 0.000 1.403 96 Q HN -0.858 7.417 8.270 0.009 0.000 0.435 97 A N -0.820 121.885 122.820 -0.191 0.000 2.594 97 A HA 0.689 5.200 4.320 0.135 -0.110 0.296 97 A C -2.675 174.757 177.584 -0.253 0.000 1.056 97 A CA -0.282 51.708 52.037 -0.078 0.000 0.693 97 A CB 3.557 22.548 19.000 -0.015 0.000 1.278 97 A HN 0.897 8.842 8.150 -0.341 0.000 0.408 98 F N -1.444 118.564 119.950 0.096 0.000 2.467 98 F HA 0.779 5.539 4.527 0.128 -0.156 0.336 98 F C -1.316 174.513 175.800 0.048 0.000 1.123 98 F CA -1.443 56.614 58.000 0.096 0.000 0.964 98 F CB 3.035 42.087 39.000 0.086 0.000 1.136 98 F HN 0.604 9.091 8.300 0.492 0.109 0.447 99 L N 2.154 123.481 121.223 0.173 0.000 2.334 99 L HA 0.546 4.950 4.340 0.108 0.000 0.273 99 L C -1.994 174.929 176.870 0.088 0.000 1.013 99 L CA -1.111 53.793 54.840 0.106 0.000 0.816 99 L CB 4.451 46.549 42.059 0.065 0.000 1.278 99 L HN 0.772 9.089 8.230 0.144 0.000 0.431 100 E N 3.990 124.229 120.200 0.065 0.000 2.265 100 E HA 0.417 4.786 4.350 0.031 0.000 0.262 100 E C -2.041 174.578 176.600 0.032 0.000 0.889 100 E CA -1.490 54.935 56.400 0.041 0.000 0.789 100 E CB 2.955 32.679 29.700 0.040 0.000 1.221 100 E HN 0.257 8.656 8.360 0.064 0.000 0.414 101 L N 5.336 126.570 121.223 0.020 0.000 2.421 101 L HA 0.425 4.961 4.340 0.037 -0.175 0.263 101 L C 0.725 177.606 176.870 0.019 0.000 1.122 101 L CA -0.636 54.220 54.840 0.026 0.000 0.804 101 L CB 0.866 42.940 42.059 0.025 0.000 1.150 101 L HN 0.049 8.281 8.230 0.004 0.000 0.457 102 A N 1.617 124.451 122.820 0.022 0.000 1.894 102 A HA -0.363 3.966 4.320 0.015 0.000 0.220 102 A C 0.005 177.597 177.584 0.013 0.000 1.237 102 A CA 2.674 54.721 52.037 0.017 0.000 0.660 102 A CB 0.114 19.124 19.000 0.017 0.000 0.835 102 A HN 0.714 8.786 8.150 0.028 0.094 0.461 103 T N -6.965 107.596 114.554 0.012 0.000 2.916 103 T HA 0.126 4.481 4.350 0.008 0.000 0.292 103 T C -0.068 174.631 174.700 -0.000 0.000 1.064 103 T CA -2.012 60.093 62.100 0.008 0.000 1.011 103 T CB 3.234 72.108 68.868 0.010 0.000 1.152 103 T HN -0.820 7.435 8.240 0.015 -0.006 0.510 104 E N 1.091 121.290 120.200 -0.002 0.000 2.072 104 E HA -0.397 3.935 4.350 -0.030 0.000 0.191 104 E C 1.700 178.290 176.600 -0.016 0.000 0.985 104 E CA 3.425 59.817 56.400 -0.013 0.000 0.801 104 E CB 0.040 29.741 29.700 0.002 0.000 0.750 104 E HN 0.538 8.901 8.360 0.004 0.000 0.452 105 E N -1.812 118.389 120.200 0.002 0.000 2.086 105 E HA -0.373 3.985 4.350 0.014 0.000 0.200 105 E C 1.955 178.555 176.600 -0.001 0.000 1.012 105 E CA 3.057 59.462 56.400 0.008 0.000 0.812 105 E CB -0.638 29.071 29.700 0.016 0.000 0.743 105 E HN 0.339 8.703 8.360 0.007 0.000 0.453 106 A N -2.554 120.267 122.820 0.002 0.000 2.024 106 A HA -0.276 4.070 4.320 0.044 0.000 0.220 106 A C 1.698 179.244 177.584 -0.063 0.000 1.164 106 A CA 2.655 54.701 52.037 0.014 0.000 0.643 106 A CB -0.695 18.330 19.000 0.041 0.000 0.806 106 A HN -0.339 7.811 8.150 0.006 0.003 0.451 107 A N -0.484 122.277 122.820 -0.099 0.000 1.832 107 A HA -0.284 3.891 4.320 -0.240 0.000 0.214 107 A C 1.635 179.091 177.584 -0.213 0.000 1.204 107 A CA 2.433 54.350 52.037 -0.198 0.000 0.606 107 A CB -0.391 18.482 19.000 -0.213 0.000 0.849 107 A HN -0.146 7.801 8.150 -0.065 0.163 0.445 108 I N -1.200 119.304 120.570 -0.110 0.000 2.143 108 I HA -0.554 3.695 4.170 0.131 0.000 0.245 108 I C 2.566 178.687 176.117 0.007 0.000 1.068 108 I CA 3.956 65.271 61.300 0.026 0.000 1.326 108 I CB -0.095 37.953 38.000 0.080 0.000 1.028 108 I HN -0.310 7.849 8.210 -0.086 0.000 0.412 109 T N -0.074 114.459 114.554 -0.034 0.000 2.821 109 T HA -0.376 3.986 4.350 0.021 0.000 0.267 109 T C 1.687 176.295 174.700 -0.153 0.000 1.046 109 T CA 4.495 66.582 62.100 -0.022 0.000 1.139 109 T CB -0.155 68.735 68.868 0.036 0.000 0.871 109 T HN -0.533 7.684 8.240 -0.034 0.002 0.454 110 M N 2.446 121.773 119.600 -0.455 0.000 2.126 110 M HA -0.419 2.649 4.480 -2.353 0.000 0.259 110 M C 1.439 177.364 176.300 -0.624 0.000 1.073 110 M CA 3.659 58.194 55.300 -1.274 0.000 1.103 110 M CB -0.249 31.559 32.600 -1.321 0.000 1.284 110 M HN -0.897 7.097 8.290 -0.340 0.092 0.420 111 V N -1.185 118.577 119.914 -0.254 0.000 2.233 111 V HA -0.761 3.460 4.120 0.170 0.000 0.252 111 V C 1.827 177.967 176.094 0.076 0.000 1.063 111 V CA 4.723 67.052 62.300 0.047 0.000 1.032 111 V CB -0.500 31.459 31.823 0.225 0.000 0.645 111 V HN -0.224 7.795 8.190 -0.284 0.000 0.446 112 N N -0.787 117.947 118.700 0.057 0.000 2.058 112 N HA -0.551 4.227 4.740 0.064 0.000 0.200 112 N C 1.847 177.386 175.510 0.048 0.000 1.033 112 N CA 3.363 56.448 53.050 0.059 0.000 0.880 112 N CB -0.069 38.452 38.487 0.057 0.000 1.069 112 N HN -0.878 7.534 8.380 0.054 0.000 0.461 113 Y N 0.041 120.282 120.300 -0.099 0.000 2.132 113 Y HA -0.518 4.009 4.550 -0.039 0.000 0.280 113 Y C 2.140 177.974 175.900 -0.109 0.000 1.193 113 Y CA 3.913 61.944 58.100 -0.115 0.000 1.157 113 Y CB 0.008 38.400 38.460 -0.112 0.000 0.966 113 Y HN -0.545 7.794 8.280 0.098 0.000 0.511 114 Y N -3.853 116.491 120.300 0.074 0.000 2.365 114 Y HA 0.054 4.689 4.550 -0.144 -0.172 0.293 114 Y C 2.326 178.185 175.900 -0.068 0.000 1.119 114 Y CA 1.018 59.099 58.100 -0.031 0.000 1.203 114 Y CB -0.432 38.059 38.460 0.052 0.000 1.026 114 Y HN -0.231 7.926 8.280 -0.021 0.110 0.549 115 S N -0.893 114.870 115.700 0.106 0.000 2.413 115 S HA -0.435 4.067 4.470 0.052 0.000 0.237 115 S C 0.978 175.578 174.600 0.000 0.000 1.044 115 S CA 3.106 61.334 58.200 0.046 0.000 1.024 115 S CB -0.035 63.186 63.200 0.035 0.000 0.829 115 S HN 0.049 8.209 8.310 0.116 0.220 0.475 116 A N -1.521 121.276 122.820 -0.038 0.000 2.013 116 A HA 0.110 4.408 4.320 -0.036 0.000 0.204 116 A C 0.028 177.562 177.584 -0.084 0.000 1.262 116 A CA 0.264 52.265 52.037 -0.059 0.000 0.800 116 A CB 1.567 20.525 19.000 -0.069 0.000 0.909 116 A HN -0.789 7.297 8.150 -0.059 0.028 0.472 117 V N 0.651 120.470 119.914 -0.157 0.000 2.439 117 V HA 0.039 4.091 4.120 -0.113 0.000 0.282 117 V C -1.011 175.058 176.094 -0.041 0.000 1.039 117 V CA -0.222 61.977 62.300 -0.168 0.000 0.913 117 V CB 0.725 32.278 31.823 -0.450 0.000 0.983 117 V HN -0.619 7.388 8.190 -0.207 0.059 0.460 118 T N 8.858 123.383 114.554 -0.048 0.000 2.832 118 T HA 0.380 4.676 4.350 -0.090 0.000 0.313 118 T C -1.991 172.441 174.700 -0.447 0.000 1.035 118 T CA -2.520 59.504 62.100 -0.126 0.000 0.950 118 T CB 0.253 69.111 68.868 -0.018 0.000 0.984 118 T HN 0.210 8.432 8.240 -0.030 0.000 0.486 119 P HA 0.197 4.451 4.420 -0.276 0.000 0.276 119 P C -2.230 174.583 177.300 -0.811 0.000 1.252 119 P CA -0.710 62.133 63.100 -0.428 0.000 0.802 119 P CB 1.597 33.213 31.700 -0.139 0.000 1.035 120 H N -3.310 115.783 119.070 0.037 0.000 3.042 120 H HA 0.464 5.131 4.556 -0.004 -0.113 0.345 120 H C -0.808 174.527 175.328 0.011 0.000 1.052 120 H CA -0.388 55.668 56.048 0.013 0.000 1.311 120 H CB 2.712 32.486 29.762 0.018 0.000 1.810 120 H HN 0.014 8.253 8.280 -0.068 0.000 0.505 121 L N 2.324 123.599 121.223 0.086 0.000 2.295 121 L HA 0.255 4.628 4.340 0.055 0.000 0.285 121 L C 0.569 177.462 176.870 0.038 0.000 1.035 121 L CA -0.897 53.971 54.840 0.046 0.000 0.806 121 L CB 1.306 43.369 42.059 0.007 0.000 1.214 121 L HN 0.688 8.959 8.230 0.068 0.000 0.426 122 R N 1.687 122.206 120.500 0.033 0.000 3.422 122 R HA -0.391 3.960 4.340 0.018 0.000 0.267 122 R C -1.092 175.218 176.300 0.017 0.000 1.074 122 R CA 0.751 56.862 56.100 0.019 0.000 0.718 122 R CB -2.465 27.838 30.300 0.005 0.000 1.157 122 R HN 0.767 9.059 8.270 0.037 0.000 0.440 123 N N -5.391 113.326 118.700 0.029 0.000 2.747 123 N HA -0.256 4.486 4.740 0.003 0.000 0.249 123 N C -0.945 174.566 175.510 0.002 0.000 1.107 123 N CA 1.475 54.529 53.050 0.007 0.000 0.707 123 N CB -0.420 38.062 38.487 -0.009 0.000 1.054 123 N HN 0.326 8.734 8.380 0.047 0.000 0.555 124 Q N -3.651 116.174 119.800 0.041 0.000 2.389 124 Q HA 0.457 4.805 4.340 0.014 0.000 0.277 124 Q C -2.702 173.365 176.000 0.113 0.000 1.082 124 Q CA -2.969 52.856 55.803 0.036 0.000 0.810 124 Q CB 3.367 32.103 28.738 -0.003 0.000 1.374 124 Q HN -0.705 7.466 8.270 0.068 0.140 0.422 125 P HA 0.172 4.954 4.420 0.355 -0.149 0.279 125 P C -0.967 176.351 177.300 0.031 0.000 1.239 125 P CA -0.542 62.678 63.100 0.200 0.000 0.789 125 P CB 0.746 32.579 31.700 0.221 0.000 0.933 126 I N -4.485 116.091 120.570 0.010 0.000 2.603 126 I HA 0.606 4.870 4.170 -0.147 -0.182 0.300 126 I C -1.299 174.890 176.117 0.119 0.000 1.017 126 I CA -2.514 58.752 61.300 -0.057 0.000 1.098 126 I CB 3.604 41.530 38.000 -0.123 0.000 1.279 126 I HN -0.589 7.618 8.210 -0.004 0.000 0.437 127 Y N 2.253 122.441 120.300 -0.185 0.000 2.342 127 Y HA 0.246 4.697 4.550 -0.164 0.000 0.334 127 Y C -0.799 174.946 175.900 -0.257 0.000 1.067 127 Y CA -2.450 55.531 58.100 -0.198 0.000 1.128 127 Y CB 1.809 40.157 38.460 -0.186 0.000 1.200 127 Y HN 0.480 8.720 8.280 -0.067 0.000 0.464 128 I N 3.490 124.010 120.570 -0.083 0.000 2.548 128 I HA 0.341 4.582 4.170 -0.150 -0.160 0.287 128 I C -1.740 174.362 176.117 -0.024 0.000 1.103 128 I CA -0.908 60.323 61.300 -0.114 0.000 1.049 128 I CB 2.736 40.623 38.000 -0.189 0.000 1.232 128 I HN 0.290 8.451 8.210 -0.081 0.000 0.429 129 Q N 3.501 123.311 119.800 0.016 0.000 2.685 129 Q HA 0.355 4.821 4.340 0.209 0.000 0.301 129 Q C -2.344 173.796 176.000 0.234 0.000 0.924 129 Q CA -1.513 54.380 55.803 0.151 0.000 0.755 129 Q CB 2.921 31.728 28.738 0.114 0.000 1.470 129 Q HN 0.398 8.644 8.270 -0.039 0.000 0.434 130 Y N -1.487 118.849 120.300 0.061 0.000 2.279 130 Y HA -0.026 4.571 4.550 0.079 0.000 0.350 130 Y C 0.691 176.671 175.900 0.133 0.000 1.288 130 Y CA 1.135 59.283 58.100 0.080 0.000 1.547 130 Y CB 0.810 39.300 38.460 0.050 0.000 1.381 130 Y HN 0.202 8.825 8.280 0.572 0.000 0.630 131 S N -1.689 114.173 115.700 0.270 0.000 2.600 131 S HA 0.162 4.784 4.470 0.253 0.000 0.300 131 S C 0.057 174.755 174.600 0.164 0.000 1.087 131 S CA -1.149 57.197 58.200 0.243 0.000 0.965 131 S CB 2.759 66.133 63.200 0.290 0.000 1.089 131 S HN 0.131 8.578 8.310 0.229 0.000 0.496 132 N N 2.739 121.491 118.700 0.087 0.000 2.251 132 N HA -0.148 4.594 4.740 0.004 0.000 0.181 132 N C -0.232 175.224 175.510 -0.090 0.000 1.019 132 N CA 1.080 54.106 53.050 -0.040 0.000 0.862 132 N CB 0.537 38.931 38.487 -0.156 0.000 0.992 132 N HN 0.300 8.745 8.380 0.110 0.000 0.429 133 H N 0.861 119.945 119.070 0.024 0.000 2.975 133 H HA 0.003 4.553 4.556 -0.010 0.000 0.303 133 H C 0.931 176.263 175.328 0.008 0.000 1.023 133 H CA 0.452 56.495 56.048 -0.008 0.000 1.473 133 H CB 0.314 30.039 29.762 -0.062 0.000 1.498 133 H HN -0.043 8.271 8.280 0.057 0.000 0.549 134 K N 2.961 123.422 120.400 0.101 0.000 2.009 134 K HA -0.317 4.043 4.320 0.066 0.000 0.210 134 K C -0.305 176.332 176.600 0.061 0.000 1.049 134 K CA 2.999 59.327 56.287 0.069 0.000 0.929 134 K CB 0.526 33.054 32.500 0.047 0.000 0.714 134 K HN 0.302 8.601 8.250 0.082 0.000 0.440 135 E N -4.710 115.522 120.200 0.054 0.000 2.222 135 E HA 0.097 4.459 4.350 0.020 0.000 0.272 135 E C -0.532 176.062 176.600 -0.010 0.000 0.982 135 E CA -1.674 54.738 56.400 0.020 0.000 0.842 135 E CB 0.890 30.593 29.700 0.006 0.000 1.144 135 E HN -0.689 7.712 8.360 0.068 0.000 0.397 136 L N 2.127 123.333 121.223 -0.028 0.000 2.505 136 L HA -0.073 4.205 4.340 -0.105 0.000 0.279 136 L C -0.392 176.399 176.870 -0.132 0.000 1.211 136 L CA -0.313 54.480 54.840 -0.078 0.000 1.059 136 L CB -0.046 41.993 42.059 -0.035 0.000 1.340 136 L HN 0.597 8.820 8.230 -0.012 0.000 0.447 137 K N 5.573 125.839 120.400 -0.223 0.000 2.405 137 K HA -0.270 4.100 4.320 -0.167 -0.150 0.273 137 K C -0.500 175.985 176.600 -0.191 0.000 1.116 137 K CA 1.533 57.677 56.287 -0.238 0.000 1.155 137 K CB -0.388 31.873 32.500 -0.398 0.000 0.858 137 K HN -0.229 7.855 8.250 -0.277 0.000 0.477 138 T N 2.872 117.353 114.554 -0.121 0.000 3.177 138 T HA 0.023 4.313 4.350 -0.100 0.000 0.262 138 T C -0.438 174.222 174.700 -0.067 0.000 0.959 138 T CA -0.068 61.979 62.100 -0.088 0.000 0.996 138 T CB 0.678 69.510 68.868 -0.060 0.000 1.185 138 T HN 0.351 8.530 8.240 -0.103 0.000 0.486 139 S N -0.280 115.385 115.700 -0.059 0.000 2.564 139 S HA 0.261 4.705 4.470 -0.044 0.000 0.274 139 S C -1.123 173.453 174.600 -0.041 0.000 1.124 139 S CA -0.302 57.872 58.200 -0.044 0.000 0.869 139 S CB 1.659 64.841 63.200 -0.031 0.000 1.105 139 S HN -0.106 8.167 8.310 -0.061 0.000 0.472 140 G N 1.163 109.943 108.800 -0.034 0.000 2.405 140 G HA2 -0.010 3.936 3.960 -0.023 0.000 0.303 140 G HA3 -0.010 3.930 3.960 -0.032 0.000 0.303 140 G C -2.792 172.094 174.900 -0.023 0.000 1.644 140 G CA 0.100 45.183 45.100 -0.028 0.000 0.899 140 G HN -0.130 8.141 8.290 -0.032 0.000 0.667 141 P HA 0.337 4.749 4.420 -0.014 0.000 0.282 141 P C -0.554 176.738 177.300 -0.013 0.000 1.262 141 P CA -0.576 62.515 63.100 -0.014 0.000 0.773 141 P CB 1.604 33.298 31.700 -0.010 0.000 0.879 142 S N 2.263 117.956 115.700 -0.012 0.000 2.368 142 S HA -0.221 4.241 4.470 -0.012 0.000 0.225 142 S C 1.230 175.825 174.600 -0.007 0.000 1.030 142 S CA 1.737 59.930 58.200 -0.011 0.000 0.999 142 S CB 0.477 63.670 63.200 -0.010 0.000 0.844 142 S HN 0.363 8.665 8.310 -0.013 0.000 0.459 143 S N -1.786 113.910 115.700 -0.007 0.000 3.019 143 S HA 0.105 4.572 4.470 -0.004 0.000 0.258 143 S C -0.609 173.988 174.600 -0.005 0.000 1.082 143 S CA 0.393 58.590 58.200 -0.005 0.000 0.836 143 S CB 1.156 64.354 63.200 -0.004 0.000 0.834 143 S HN -0.402 7.904 8.310 -0.007 0.000 0.457 144 G N 0.000 108.797 108.800 -0.005 0.000 5.446 144 G HA2 0.000 nan 3.960 nan 0.000 0.244 144 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 144 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 144 G HN 0.000 8.286 8.290 -0.006 0.000 0.925