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 1uhp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKSL TLVLHRDSGS LGFNIIGGRP SVDNHDGSSS EGIFVSKIVD DATA SEQUENCE SGPAAKEGGL QIHDRIIEVN GRDLSRATHD QAVEAFKTAK EPIVVQVLRR DATA SEQUENCE TSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -0.561 115.140 115.700 0.001 0.000 2.545 2 S HA 0.526 4.998 4.470 0.002 0.000 0.259 2 S C -1.539 173.062 174.600 0.001 0.000 1.092 2 S CA -0.174 58.027 58.200 0.002 0.000 1.054 2 S CB 0.576 63.777 63.200 0.002 0.000 1.146 2 S HN 0.340 8.651 8.310 0.001 0.000 0.447 3 S N 3.361 119.062 115.700 0.001 0.000 2.614 3 S HA 0.657 5.128 4.470 0.001 0.000 0.259 3 S C -1.124 173.477 174.600 0.002 0.000 1.118 3 S CA -0.432 57.768 58.200 0.001 0.000 1.065 3 S CB 0.988 64.188 63.200 0.000 0.000 1.121 3 S HN 0.520 8.831 8.310 0.002 0.000 0.458 4 G N 3.897 112.698 108.800 0.002 0.000 2.462 4 G HA2 -0.093 3.869 3.960 0.003 0.000 0.685 4 G HA3 -0.093 3.869 3.960 0.004 0.000 0.685 4 G C -1.755 173.148 174.900 0.005 0.000 1.295 4 G CA -0.349 44.754 45.100 0.004 0.000 0.941 4 G HN -0.053 8.238 8.290 0.002 0.000 0.554 5 S N -1.818 113.886 115.700 0.007 0.000 4.997 5 S HA 0.114 4.588 4.470 0.008 0.000 0.169 5 S C -0.606 174.000 174.600 0.010 0.000 1.122 5 S CA 0.178 58.383 58.200 0.008 0.000 1.305 5 S CB 1.324 64.529 63.200 0.009 0.000 1.806 5 S HN 0.376 8.690 8.310 0.007 0.000 0.547 6 S N -0.246 115.461 115.700 0.012 0.000 2.656 6 S HA 0.224 4.702 4.470 0.013 0.000 0.273 6 S C -1.444 173.165 174.600 0.016 0.000 1.168 6 S CA -0.257 57.952 58.200 0.014 0.000 0.817 6 S CB 0.914 64.124 63.200 0.017 0.000 1.146 6 S HN -0.285 8.032 8.310 0.012 0.000 0.475 7 G N 2.184 110.995 108.800 0.018 0.000 2.914 7 G HA2 -0.290 3.683 3.960 0.022 0.000 0.254 7 G HA3 -0.290 3.685 3.960 0.024 0.000 0.254 7 G C -1.684 173.225 174.900 0.015 0.000 1.449 7 G CA 0.046 45.158 45.100 0.020 0.000 0.925 7 G HN 0.089 8.390 8.290 0.019 0.000 0.555 8 K N -1.417 118.992 120.400 0.015 0.000 2.385 8 K HA 0.306 4.631 4.320 0.008 0.000 0.248 8 K C -2.108 174.497 176.600 0.008 0.000 0.955 8 K CA -0.782 55.512 56.287 0.011 0.000 0.816 8 K CB 3.921 36.428 32.500 0.011 0.000 1.250 8 K HN -0.099 8.163 8.250 0.019 0.000 0.434 9 S N 2.050 117.752 115.700 0.003 0.000 2.478 9 S HA 0.886 5.542 4.470 -0.002 -0.188 0.312 9 S C -0.899 173.700 174.600 -0.002 0.000 1.094 9 S CA -1.515 56.684 58.200 -0.002 0.000 1.081 9 S CB 1.913 65.109 63.200 -0.006 0.000 1.007 9 S HN 0.055 8.367 8.310 0.003 0.000 0.475 10 L N 3.054 124.276 121.223 -0.002 0.000 2.319 10 L HA 0.521 4.860 4.340 -0.002 0.000 0.267 10 L C -0.383 176.483 176.870 -0.007 0.000 1.011 10 L CA -1.836 53.003 54.840 -0.002 0.000 0.818 10 L CB 1.742 43.803 42.059 0.002 0.000 1.316 10 L HN 0.446 8.675 8.230 -0.002 0.000 0.432 11 T N 1.841 116.391 114.554 -0.007 0.000 2.859 11 T HA 0.724 5.226 4.350 -0.014 -0.161 0.281 11 T C -0.549 174.146 174.700 -0.008 0.000 1.005 11 T CA -0.724 61.370 62.100 -0.010 0.000 1.025 11 T CB 0.883 69.744 68.868 -0.011 0.000 0.977 11 T HN -0.008 8.229 8.240 -0.005 0.000 0.458 12 L N 3.834 125.049 121.223 -0.012 0.000 2.431 12 L HA 0.403 4.740 4.340 -0.005 0.000 0.266 12 L C -1.919 174.944 176.870 -0.012 0.000 0.978 12 L CA -0.471 54.362 54.840 -0.012 0.000 0.822 12 L CB 2.836 44.882 42.059 -0.022 0.000 1.310 12 L HN 1.313 9.406 8.230 -0.015 0.128 0.409 13 V N 3.823 123.741 119.914 0.008 0.000 2.364 13 V HA 0.699 5.046 4.120 -0.025 -0.242 0.272 13 V C -1.089 175.038 176.094 0.055 0.000 1.036 13 V CA -1.413 60.898 62.300 0.020 0.000 0.880 13 V CB 1.253 33.120 31.823 0.074 0.000 0.991 13 V HN 0.216 8.417 8.190 0.018 0.000 0.460 14 L N 7.176 128.385 121.223 -0.023 0.000 2.334 14 L HA 0.459 4.835 4.340 0.060 0.000 0.272 14 L C -1.324 175.496 176.870 -0.083 0.000 1.020 14 L CA -1.390 53.446 54.840 -0.006 0.000 0.812 14 L CB 2.412 44.422 42.059 -0.082 0.000 1.264 14 L HN 0.973 9.047 8.230 -0.071 0.113 0.439 15 H N -0.020 119.034 119.070 -0.027 0.000 2.949 15 H HA 0.360 4.923 4.556 0.011 0.000 0.310 15 H C -1.758 173.575 175.328 0.008 0.000 1.405 15 H CA -1.614 54.433 56.048 -0.002 0.000 1.253 15 H CB 4.357 34.114 29.762 -0.008 0.000 1.932 15 H HN 0.398 8.769 8.280 0.151 0.000 0.602 16 R N -0.834 119.757 120.500 0.152 0.000 2.371 16 R HA 0.174 4.566 4.340 0.087 0.000 0.312 16 R C -0.723 175.625 176.300 0.081 0.000 0.980 16 R CA -0.910 55.248 56.100 0.096 0.000 0.867 16 R CB 1.214 31.559 30.300 0.076 0.000 1.163 16 R HN 0.278 8.658 8.270 0.184 0.000 0.492 17 D N 5.293 125.730 120.400 0.062 0.000 2.149 17 D HA -0.154 4.509 4.640 0.038 0.000 0.201 17 D C -0.084 176.237 176.300 0.035 0.000 0.972 17 D CA 2.139 56.163 54.000 0.041 0.000 0.835 17 D CB 0.788 41.605 40.800 0.029 0.000 0.966 17 D HN 0.390 8.796 8.370 0.060 0.000 0.476 18 S N -2.799 112.924 115.700 0.039 0.000 2.760 18 S HA 0.019 4.509 4.470 0.033 0.000 0.157 18 S C -0.660 173.961 174.600 0.034 0.000 0.650 18 S CA 0.618 58.837 58.200 0.033 0.000 0.855 18 S CB 0.515 63.730 63.200 0.024 0.000 1.516 18 S HN -0.771 7.566 8.310 0.045 0.000 0.483 19 G N 2.445 111.268 108.800 0.040 0.000 2.341 19 G HA2 -0.292 3.696 3.960 0.046 0.000 0.292 19 G HA3 -0.292 3.688 3.960 0.033 0.000 0.292 19 G C -1.122 173.803 174.900 0.042 0.000 1.021 19 G CA 0.846 45.970 45.100 0.040 0.000 0.905 19 G HN 0.242 8.558 8.290 0.043 0.000 0.508 20 S N -0.981 114.750 115.700 0.052 0.000 2.446 20 S HA 0.134 4.634 4.470 0.051 0.000 0.230 20 S C 0.068 174.716 174.600 0.080 0.000 1.051 20 S CA -0.577 57.656 58.200 0.056 0.000 1.113 20 S CB 0.799 64.023 63.200 0.041 0.000 1.184 20 S HN -0.711 7.624 8.310 0.056 0.009 0.435 21 L N 6.272 127.566 121.223 0.118 0.000 2.089 21 L HA -0.140 4.408 4.340 0.079 -0.161 0.213 21 L C 1.219 178.150 176.870 0.102 0.000 1.079 21 L CA 1.321 56.236 54.840 0.124 0.000 0.758 21 L CB -0.194 41.993 42.059 0.214 0.000 0.891 21 L HN 0.559 8.860 8.230 0.119 0.000 0.433 22 G N -5.144 103.765 108.800 0.182 0.000 2.181 22 G HA2 -0.308 3.706 3.960 0.089 0.000 0.152 22 G HA3 -0.308 3.689 3.960 0.062 0.000 0.152 22 G C -1.628 173.414 174.900 0.236 0.000 1.026 22 G CA -0.323 44.854 45.100 0.128 0.000 0.699 22 G HN -0.201 8.195 8.290 0.194 0.010 0.497 23 F N -4.328 115.557 119.950 -0.110 0.000 2.978 23 F HA 0.433 4.970 4.527 -0.081 -0.059 0.324 23 F C -3.410 172.321 175.800 -0.115 0.000 1.157 23 F CA -2.576 55.356 58.000 -0.114 0.000 0.879 23 F CB 0.996 39.906 39.000 -0.150 0.000 1.364 23 F HN -0.787 7.736 8.300 0.373 0.000 0.465 24 N N -0.888 117.494 118.700 -0.529 0.000 2.321 24 N HA 0.705 5.021 4.740 -0.707 0.000 0.290 24 N C -1.789 173.413 175.510 -0.513 0.000 1.212 24 N CA -0.508 52.208 53.050 -0.557 0.000 0.767 24 N CB 4.792 43.160 38.487 -0.198 0.000 1.494 24 N HN -0.030 8.136 8.380 -0.198 0.096 0.479 25 I N -5.667 114.729 120.570 -0.290 0.000 2.957 25 I HA 1.105 5.450 4.170 -0.012 -0.182 0.310 25 I C -1.177 175.035 176.117 0.158 0.000 1.063 25 I CA -1.907 59.373 61.300 -0.035 0.000 1.033 25 I CB 3.889 41.865 38.000 -0.041 0.000 1.230 25 I HN -0.050 8.077 8.210 -0.138 0.000 0.447 26 I N -2.590 118.095 120.570 0.192 0.000 3.042 26 I HA 0.539 4.749 4.170 0.067 0.000 0.310 26 I C -1.255 174.984 176.117 0.204 0.000 1.117 26 I CA -1.471 59.916 61.300 0.144 0.000 1.003 26 I CB 3.691 41.746 38.000 0.092 0.000 1.228 26 I HN 0.765 9.015 8.210 0.235 0.101 0.443 27 G N -0.264 108.609 108.800 0.122 0.000 2.498 27 G HA2 -0.277 3.730 3.960 0.079 0.000 0.651 27 G HA3 -0.277 4.088 3.960 0.210 -0.279 0.651 27 G C -1.013 173.959 174.900 0.120 0.000 1.284 27 G CA -0.619 44.561 45.100 0.133 0.000 0.950 27 G HN 0.224 8.543 8.290 0.050 0.000 0.511 28 G N -0.476 108.389 108.800 0.107 0.000 2.815 28 G HA2 -0.452 3.556 3.960 0.081 0.000 0.234 28 G HA3 -0.452 3.580 3.960 0.120 0.000 0.234 28 G C -0.905 174.030 174.900 0.058 0.000 0.971 28 G CA -0.028 45.127 45.100 0.092 0.000 1.124 28 G HN -0.198 8.315 8.290 0.106 -0.159 0.435 29 R N 2.791 123.313 120.500 0.037 0.000 2.460 29 R HA 0.281 4.629 4.340 0.014 0.000 0.303 29 R C -1.393 174.919 176.300 0.020 0.000 0.968 29 R CA -2.763 53.348 56.100 0.019 0.000 0.889 29 R CB 1.668 31.971 30.300 0.006 0.000 1.123 29 R HN -0.015 8.414 8.270 0.037 -0.137 0.455 30 P HA 0.104 4.538 4.420 0.023 0.000 0.231 30 P C -1.603 175.705 177.300 0.014 0.000 1.756 30 P CA -0.227 62.884 63.100 0.018 0.000 0.990 30 P CB -1.825 29.884 31.700 0.016 0.000 1.973 31 S N 1.163 116.872 115.700 0.014 0.000 2.750 31 S HA 0.188 4.666 4.470 0.013 0.000 0.276 31 S C -0.524 174.085 174.600 0.016 0.000 1.165 31 S CA -0.182 58.025 58.200 0.012 0.000 1.047 31 S CB 1.178 64.380 63.200 0.004 0.000 1.056 31 S HN 0.048 8.307 8.310 0.017 0.061 0.481 32 V N 4.257 124.186 119.914 0.025 0.000 2.370 32 V HA 0.329 4.471 4.120 0.036 0.000 0.279 32 V C -1.487 174.636 176.094 0.048 0.000 1.280 32 V CA -1.353 60.972 62.300 0.041 0.000 1.392 32 V CB -0.872 30.983 31.823 0.053 0.000 1.464 32 V HN 0.161 8.366 8.190 0.025 0.000 0.525 33 D N 3.679 124.096 120.400 0.029 0.000 2.414 33 D HA -0.038 4.622 4.640 0.034 0.000 0.242 33 D C -0.263 176.078 176.300 0.068 0.000 1.129 33 D CA 0.895 54.915 54.000 0.032 0.000 0.885 33 D CB 1.237 42.042 40.800 0.009 0.000 1.198 33 D HN -0.213 8.118 8.370 0.010 0.045 0.437 34 N N 0.591 119.339 118.700 0.080 0.000 2.237 34 N HA -0.273 4.566 4.740 0.164 0.000 0.245 34 N C -0.117 175.490 175.510 0.161 0.000 1.239 34 N CA 0.703 53.830 53.050 0.127 0.000 0.842 34 N CB 0.501 39.033 38.487 0.074 0.000 1.089 34 N HN -0.032 8.381 8.380 0.055 0.000 0.454 35 H N 1.892 120.965 119.070 0.006 0.000 2.975 35 H HA -0.131 4.430 4.556 0.008 0.000 0.303 35 H C -0.483 174.848 175.328 0.006 0.000 1.023 35 H CA 1.337 57.389 56.048 0.007 0.000 1.473 35 H CB 0.007 29.773 29.762 0.007 0.000 1.498 35 H HN 0.216 8.725 8.280 0.382 0.000 0.549 36 D N 3.413 123.844 120.400 0.052 0.000 1.825 36 D HA 0.063 4.733 4.640 0.050 0.000 0.468 36 D C -0.334 175.967 176.300 0.002 0.000 1.150 36 D CA 0.619 54.639 54.000 0.033 0.000 1.197 36 D CB 1.271 42.087 40.800 0.027 0.000 2.044 36 D HN 0.375 8.732 8.370 -0.021 0.000 0.452 37 G N 0.605 109.392 108.800 -0.022 0.000 3.247 37 G HA2 0.249 4.198 3.960 -0.019 0.000 0.163 37 G HA3 0.249 4.195 3.960 -0.023 0.000 0.163 37 G C -0.932 173.935 174.900 -0.054 0.000 1.206 37 G CA -0.039 45.044 45.100 -0.029 0.000 0.918 37 G HN -0.137 8.135 8.290 -0.029 0.000 0.625 38 S N 1.615 117.287 115.700 -0.046 0.000 2.784 38 S HA -0.063 4.380 4.470 -0.045 0.000 0.322 38 S C -0.582 173.966 174.600 -0.088 0.000 1.234 38 S CA 1.295 59.463 58.200 -0.053 0.000 1.064 38 S CB 0.435 63.611 63.200 -0.040 0.000 0.787 38 S HN -0.038 8.251 8.310 -0.035 0.000 0.506 39 S N 4.730 120.369 115.700 -0.102 0.000 2.697 39 S HA 0.200 4.567 4.470 -0.172 0.000 0.289 39 S C -0.627 173.922 174.600 -0.086 0.000 1.149 39 S CA -0.514 57.587 58.200 -0.166 0.000 0.850 39 S CB 1.562 64.563 63.200 -0.331 0.000 1.151 39 S HN -0.227 8.040 8.310 -0.073 0.000 0.491 40 S N -0.453 115.201 115.700 -0.077 0.000 3.465 40 S HA -0.193 4.280 4.470 0.005 0.000 0.849 40 S C -1.419 173.193 174.600 0.020 0.000 1.200 40 S CA 1.292 59.487 58.200 -0.008 0.000 0.947 40 S CB 0.312 63.519 63.200 0.011 0.000 0.609 40 S HN 0.244 8.481 8.310 -0.122 0.000 0.300 41 E N 1.844 122.073 120.200 0.048 0.000 2.299 41 E HA 0.334 4.727 4.350 0.071 0.000 0.260 41 E C -1.318 175.357 176.600 0.124 0.000 0.944 41 E CA -1.621 54.826 56.400 0.078 0.000 0.815 41 E CB 2.694 32.439 29.700 0.074 0.000 1.252 41 E HN 0.188 8.577 8.360 0.048 0.000 0.418 42 G N -1.985 106.933 108.800 0.197 0.000 2.659 42 G HA2 0.388 4.690 3.960 0.166 0.000 0.296 42 G HA3 0.388 4.658 3.960 0.516 0.000 0.296 42 G C -2.312 172.790 174.900 0.337 0.000 1.369 42 G CA -1.037 44.240 45.100 0.295 0.000 0.937 42 G HN 0.158 8.563 8.290 0.192 0.000 0.485 43 I N 0.991 121.650 120.570 0.147 0.000 2.355 43 I HA 0.906 5.461 4.170 0.287 -0.213 0.288 43 I C -1.336 174.766 176.117 -0.026 0.000 0.999 43 I CA -3.199 58.194 61.300 0.156 0.000 1.163 43 I CB 0.121 38.184 38.000 0.105 0.000 1.316 43 I HN 0.161 8.346 8.210 -0.042 0.000 0.454 44 F N 5.972 125.997 119.950 0.124 0.000 2.620 44 F HA 0.567 5.356 4.527 0.140 -0.179 0.320 44 F C -1.000 174.876 175.800 0.126 0.000 1.069 44 F CA -2.158 55.919 58.000 0.129 0.000 0.953 44 F CB 4.846 43.913 39.000 0.113 0.000 1.322 44 F HN 0.340 8.931 8.300 0.485 0.000 0.479 45 V N 1.145 121.245 119.914 0.310 0.000 2.370 45 V HA 0.324 4.717 4.120 0.152 -0.182 0.279 45 V C -0.383 175.786 176.094 0.125 0.000 1.029 45 V CA -0.140 62.280 62.300 0.200 0.000 0.870 45 V CB 0.702 32.657 31.823 0.221 0.000 0.984 45 V HN 0.282 8.652 8.190 0.330 0.018 0.451 46 S N 8.236 123.971 115.700 0.057 0.000 2.505 46 S HA 0.079 4.546 4.470 -0.004 0.000 0.216 46 S C -0.349 174.196 174.600 -0.091 0.000 1.018 46 S CA -0.065 58.137 58.200 0.004 0.000 0.911 46 S CB 0.602 63.842 63.200 0.067 0.000 0.818 46 S HN 0.368 8.701 8.310 0.038 0.000 0.497 47 K N 0.579 120.944 120.400 -0.057 0.000 2.512 47 K HA 0.294 4.571 4.320 -0.072 0.000 0.263 47 K C -2.243 174.365 176.600 0.014 0.000 0.966 47 K CA -1.040 55.220 56.287 -0.046 0.000 0.851 47 K CB 4.122 36.597 32.500 -0.040 0.000 1.395 47 K HN -0.887 7.344 8.250 -0.032 0.000 0.440 48 I N 2.132 122.715 120.570 0.022 0.000 2.627 48 I HA 0.126 4.394 4.170 0.163 0.000 0.288 48 I C -1.488 174.654 176.117 0.042 0.000 1.202 48 I CA -0.686 60.658 61.300 0.073 0.000 1.050 48 I CB 3.286 41.315 38.000 0.049 0.000 1.264 48 I HN 0.263 8.470 8.210 -0.005 0.000 0.429 49 V N 8.465 128.415 119.914 0.060 0.000 2.439 49 V HA -0.204 3.929 4.120 0.021 0.000 0.271 49 V C -0.186 175.919 176.094 0.019 0.000 1.040 49 V CA 0.705 63.026 62.300 0.034 0.000 1.002 49 V CB 0.320 32.167 31.823 0.041 0.000 1.000 49 V HN 0.808 8.919 8.190 0.106 0.143 0.477 50 D N 7.634 128.039 120.400 0.009 0.000 2.088 50 D HA -0.278 4.362 4.640 0.000 0.000 0.191 50 D C 1.264 177.564 176.300 0.001 0.000 0.992 50 D CA 3.559 57.560 54.000 0.003 0.000 0.831 50 D CB 0.133 40.933 40.800 0.001 0.000 0.973 50 D HN 0.437 8.812 8.370 0.008 0.000 0.447 51 S N -2.014 113.688 115.700 0.003 0.000 2.465 51 S HA -0.168 4.301 4.470 -0.003 0.000 0.241 51 S C 0.285 174.886 174.600 0.002 0.000 1.000 51 S CA 1.226 59.427 58.200 0.001 0.000 0.964 51 S CB 0.044 63.246 63.200 0.003 0.000 0.763 51 S HN -0.171 8.142 8.310 0.004 0.000 0.512 52 G N -0.398 108.406 108.800 0.008 0.000 2.594 52 G HA2 0.168 4.138 3.960 0.016 0.000 0.243 52 G HA3 0.168 4.187 3.960 0.024 -0.045 0.243 52 G C -1.536 173.363 174.900 -0.002 0.000 1.229 52 G CA -1.738 43.370 45.100 0.013 0.000 0.843 52 G HN -0.422 7.760 8.290 0.011 0.115 0.578 53 P HA -0.083 4.326 4.420 -0.019 0.000 0.245 53 P C -0.355 176.929 177.300 -0.025 0.000 1.212 53 P CA 1.124 64.220 63.100 -0.007 0.000 0.774 53 P CB -0.059 31.654 31.700 0.022 0.000 0.999 54 A N -1.878 120.908 122.820 -0.058 0.000 1.984 54 A HA -0.129 4.095 4.320 -0.160 0.000 0.214 54 A C 0.381 177.909 177.584 -0.092 0.000 1.173 54 A CA 2.352 54.304 52.037 -0.142 0.000 0.673 54 A CB -0.674 18.163 19.000 -0.272 0.000 0.830 54 A HN 0.327 8.381 8.150 -0.035 0.075 0.453 55 A N -4.237 118.555 122.820 -0.046 0.000 2.044 55 A HA -0.108 4.192 4.320 -0.034 0.000 0.213 55 A C 1.380 178.949 177.584 -0.024 0.000 1.169 55 A CA 1.247 53.267 52.037 -0.029 0.000 0.724 55 A CB -0.034 18.959 19.000 -0.011 0.000 0.840 55 A HN -0.663 7.468 8.150 -0.031 0.000 0.463 56 K N -1.904 118.481 120.400 -0.025 0.000 1.969 56 K HA -0.208 4.099 4.320 -0.021 0.000 0.220 56 K C 1.607 178.191 176.600 -0.028 0.000 1.040 56 K CA 2.089 58.361 56.287 -0.025 0.000 0.981 56 K CB 0.041 32.524 32.500 -0.029 0.000 0.746 56 K HN -0.149 8.086 8.250 -0.025 0.000 0.444 57 E N -3.557 116.624 120.200 -0.032 0.000 2.389 57 E HA 0.043 4.378 4.350 -0.024 0.000 0.199 57 E C 1.803 178.398 176.600 -0.009 0.000 0.978 57 E CA 0.240 56.624 56.400 -0.026 0.000 0.912 57 E CB 0.364 30.034 29.700 -0.050 0.000 0.907 57 E HN -0.472 7.866 8.360 -0.036 0.000 0.494 58 G N -0.142 108.649 108.800 -0.015 0.000 2.703 58 G HA2 -0.404 3.800 3.960 -0.001 0.000 0.222 58 G HA3 -0.404 3.611 3.960 -0.084 -0.105 0.222 58 G C 0.241 175.119 174.900 -0.036 0.000 1.183 58 G CA 1.922 47.001 45.100 -0.035 0.000 0.775 58 G HN 0.216 8.393 8.290 -0.023 0.099 0.615 59 G N -2.091 106.686 108.800 -0.038 0.000 2.213 59 G HA2 -0.356 3.593 3.960 -0.018 0.000 0.236 59 G HA3 -0.356 3.593 3.960 -0.019 0.000 0.236 59 G C -0.079 174.802 174.900 -0.032 0.000 0.991 59 G CA -0.342 44.743 45.100 -0.026 0.000 0.629 59 G HN -0.688 7.578 8.290 -0.041 0.000 0.517 60 L N -0.000 121.186 121.223 -0.062 0.000 2.453 60 L HA -0.189 4.127 4.340 -0.040 0.000 0.283 60 L C -0.768 176.091 176.870 -0.019 0.000 1.284 60 L CA 1.582 56.388 54.840 -0.058 0.000 0.822 60 L CB 0.673 42.649 42.059 -0.137 0.000 1.081 60 L HN -0.858 7.242 8.230 -0.092 0.076 0.562 61 Q N -0.721 119.084 119.800 0.008 0.000 2.296 61 Q HA 0.170 4.516 4.340 0.009 0.000 0.254 61 Q C -1.370 174.650 176.000 0.033 0.000 0.936 61 Q CA -1.605 54.211 55.803 0.022 0.000 0.834 61 Q CB 3.131 31.889 28.738 0.034 0.000 1.340 61 Q HN -0.173 8.141 8.270 0.021 -0.032 0.428 62 I N 2.478 123.040 120.570 -0.014 0.000 2.996 62 I HA -0.510 3.597 4.170 -0.104 0.000 0.311 62 I C -0.319 175.769 176.117 -0.048 0.000 1.219 62 I CA 1.615 62.838 61.300 -0.127 0.000 1.452 62 I CB -0.438 37.414 38.000 -0.247 0.000 1.319 62 I HN 0.229 8.427 8.210 -0.019 0.000 0.564 63 H N -0.056 119.089 119.070 0.125 0.000 2.889 63 H HA -0.316 4.453 4.556 0.188 -0.099 0.324 63 H C -2.053 173.388 175.328 0.189 0.000 1.274 63 H CA 0.807 56.947 56.048 0.155 0.000 1.176 63 H CB -2.848 26.974 29.762 0.101 0.000 1.479 63 H HN 0.862 8.936 8.280 -0.132 0.126 0.438 64 D N -2.668 117.896 120.400 0.272 0.000 2.649 64 D HA 0.253 5.007 4.640 0.190 0.000 0.249 64 D C -1.165 175.179 176.300 0.074 0.000 1.112 64 D CA -0.569 53.536 54.000 0.175 0.000 0.850 64 D CB 2.878 43.738 40.800 0.100 0.000 1.399 64 D HN -0.738 7.845 8.370 0.247 -0.065 0.503 65 R N 5.124 125.550 120.500 -0.123 0.000 2.216 65 R HA 0.196 4.084 4.340 -1.011 -0.154 0.332 65 R C -0.359 175.760 176.300 -0.301 0.000 1.056 65 R CA -0.417 55.295 56.100 -0.646 0.000 0.901 65 R CB 0.655 30.402 30.300 -0.920 0.000 1.039 65 R HN 0.433 8.691 8.270 -0.019 0.000 0.456 66 I N 6.967 127.406 120.570 -0.218 0.000 2.556 66 I HA -0.124 4.176 4.170 -0.022 -0.144 0.284 66 I C -0.120 175.934 176.117 -0.104 0.000 1.114 66 I CA 1.381 62.647 61.300 -0.058 0.000 1.418 66 I CB -0.406 37.657 38.000 0.105 0.000 1.394 66 I HN 0.340 8.402 8.210 -0.247 0.000 0.552 67 I N 3.649 124.176 120.570 -0.072 0.000 2.685 67 I HA 0.134 4.255 4.170 -0.082 0.000 0.251 67 I C 0.426 176.503 176.117 -0.067 0.000 1.102 67 I CA -0.683 60.575 61.300 -0.070 0.000 1.442 67 I CB 0.446 38.413 38.000 -0.054 0.000 1.194 67 I HN 1.089 9.148 8.210 -0.049 0.122 0.448 68 E N -2.710 117.448 120.200 -0.070 0.000 2.383 68 E HA 0.533 4.970 4.350 -0.105 -0.150 0.275 68 E C -2.273 174.249 176.600 -0.130 0.000 0.918 68 E CA -0.796 55.548 56.400 -0.094 0.000 0.764 68 E CB 4.646 34.302 29.700 -0.074 0.000 1.252 68 E HN -0.734 7.591 8.360 -0.058 0.000 0.449 69 V N 1.495 121.291 119.914 -0.197 0.000 2.567 69 V HA 0.338 4.479 4.120 -0.203 -0.143 0.298 69 V C -0.547 175.414 176.094 -0.221 0.000 1.047 69 V CA -1.496 60.634 62.300 -0.283 0.000 0.880 69 V CB 2.879 34.310 31.823 -0.654 0.000 1.009 69 V HN 0.780 8.796 8.190 -0.185 0.062 0.429 70 N N 9.570 128.177 118.700 -0.155 0.000 2.713 70 N HA -0.382 4.298 4.740 -0.100 0.000 0.251 70 N C -0.138 175.313 175.510 -0.098 0.000 1.117 70 N CA 1.647 54.626 53.050 -0.119 0.000 0.770 70 N CB -0.250 38.162 38.487 -0.125 0.000 1.137 70 N HN 1.338 9.490 8.380 -0.132 0.149 0.566 71 G N -4.575 104.167 108.800 -0.097 0.000 2.176 71 G HA2 -0.508 3.412 3.960 -0.066 0.000 0.232 71 G HA3 -0.508 3.413 3.960 -0.065 0.000 0.232 71 G C -1.442 173.409 174.900 -0.082 0.000 0.986 71 G CA -0.140 44.914 45.100 -0.076 0.000 0.643 71 G HN 0.092 8.264 8.290 -0.108 0.053 0.522 72 R N 1.816 122.249 120.500 -0.111 0.000 2.254 72 R HA 0.098 4.387 4.340 -0.084 0.000 0.318 72 R C -1.492 174.740 176.300 -0.114 0.000 1.031 72 R CA -0.850 55.183 56.100 -0.111 0.000 0.905 72 R CB 1.330 31.547 30.300 -0.138 0.000 1.050 72 R HN 0.094 8.066 8.270 -0.139 0.214 0.456 73 D N 5.448 125.799 120.400 -0.081 0.000 2.348 73 D HA -0.073 4.810 4.640 -0.074 -0.288 0.253 73 D C -0.150 176.110 176.300 -0.068 0.000 1.161 73 D CA 0.822 54.781 54.000 -0.068 0.000 0.876 73 D CB 0.180 40.954 40.800 -0.044 0.000 1.160 73 D HN 0.406 8.737 8.370 -0.066 0.000 0.459 74 L N 3.583 124.764 121.223 -0.069 0.000 3.298 74 L HA 0.287 4.605 4.340 -0.038 0.000 0.296 74 L C 1.480 178.333 176.870 -0.029 0.000 1.237 74 L CA -0.900 53.910 54.840 -0.050 0.000 1.038 74 L CB 0.265 42.280 42.059 -0.073 0.000 1.423 74 L HN -0.165 8.021 8.230 -0.073 0.000 0.605 75 S N 3.071 118.748 115.700 -0.038 0.000 2.370 75 S HA -0.245 4.319 4.470 -0.072 -0.137 0.226 75 S C 0.205 174.806 174.600 0.002 0.000 1.033 75 S CA 3.378 61.555 58.200 -0.038 0.000 1.011 75 S CB 0.369 63.548 63.200 -0.035 0.000 0.852 75 S HN -0.195 8.347 8.310 -0.043 -0.259 0.457 76 R N -4.023 116.483 120.500 0.011 0.000 2.586 76 R HA 0.594 5.190 4.340 0.046 -0.228 0.336 76 R C -1.183 175.137 176.300 0.033 0.000 1.060 76 R CA -1.705 54.414 56.100 0.031 0.000 1.079 76 R CB -0.405 29.911 30.300 0.027 0.000 1.317 76 R HN -0.427 7.842 8.270 -0.000 0.001 0.568 77 A N -0.148 122.689 122.820 0.028 0.000 2.239 77 A HA 0.153 4.490 4.320 0.028 0.000 0.303 77 A C -0.885 176.734 177.584 0.059 0.000 1.114 77 A CA -0.774 51.281 52.037 0.030 0.000 0.871 77 A CB 0.955 19.959 19.000 0.007 0.000 1.201 77 A HN -0.281 7.662 8.150 0.020 0.219 0.506 78 T N -2.833 111.758 114.554 0.061 0.000 2.949 78 T HA 0.131 4.548 4.350 0.112 0.000 0.287 78 T C 0.718 175.486 174.700 0.114 0.000 1.034 78 T CA -1.267 60.890 62.100 0.095 0.000 1.018 78 T CB 2.168 71.085 68.868 0.082 0.000 1.135 78 T HN -0.329 7.938 8.240 0.045 0.000 0.532 79 H N 4.501 123.604 119.070 0.054 0.000 2.357 79 H HA -0.376 4.219 4.556 0.066 0.000 0.296 79 H C 1.474 176.831 175.328 0.048 0.000 1.108 79 H CA 5.299 61.376 56.048 0.050 0.000 1.273 79 H CB 0.386 30.164 29.762 0.026 0.000 1.367 79 H HN 0.684 9.110 8.280 0.243 0.000 0.498 80 D N -1.462 119.007 120.400 0.114 0.000 2.092 80 D HA -0.306 4.376 4.640 0.070 0.000 0.193 80 D C 2.521 178.825 176.300 0.005 0.000 0.994 80 D CA 4.579 58.614 54.000 0.058 0.000 0.828 80 D CB -0.239 40.600 40.800 0.066 0.000 0.963 80 D HN -0.336 8.128 8.370 0.159 0.001 0.450 81 Q N -1.000 118.808 119.800 0.014 0.000 2.016 81 Q HA -0.349 3.989 4.340 -0.005 0.000 0.200 81 Q C 2.387 178.376 176.000 -0.019 0.000 0.978 81 Q CA 3.353 59.154 55.803 -0.003 0.000 0.833 81 Q CB -0.259 28.480 28.738 0.001 0.000 0.895 81 Q HN -0.556 7.667 8.270 0.034 0.067 0.427 82 A N 0.287 123.102 122.820 -0.007 0.000 1.873 82 A HA -0.348 3.957 4.320 -0.024 0.000 0.218 82 A C 2.126 179.783 177.584 0.121 0.000 1.193 82 A CA 3.429 55.489 52.037 0.039 0.000 0.629 82 A CB -0.789 18.269 19.000 0.097 0.000 0.826 82 A HN 0.812 8.846 8.150 0.008 0.122 0.447 83 V N -0.733 119.151 119.914 -0.050 0.000 2.233 83 V HA -0.618 3.516 4.120 0.024 0.000 0.247 83 V C 1.995 178.122 176.094 0.056 0.000 1.050 83 V CA 5.024 67.294 62.300 -0.049 0.000 1.010 83 V CB -0.308 31.373 31.823 -0.237 0.000 0.637 83 V HN 0.546 8.493 8.190 -0.191 0.128 0.444 84 E N -0.663 119.543 120.200 0.010 0.000 2.097 84 E HA -0.484 3.880 4.350 0.023 0.000 0.196 84 E C 2.077 178.682 176.600 0.008 0.000 1.000 84 E CA 3.448 59.856 56.400 0.013 0.000 0.804 84 E CB -0.097 29.603 29.700 0.000 0.000 0.740 84 E HN -0.052 8.193 8.360 -0.014 0.107 0.454 85 A N 0.557 123.358 122.820 -0.031 0.000 1.851 85 A HA -0.239 4.022 4.320 -0.099 0.000 0.216 85 A C 2.433 179.952 177.584 -0.109 0.000 1.195 85 A CA 3.116 55.081 52.037 -0.121 0.000 0.622 85 A CB -0.496 18.360 19.000 -0.239 0.000 0.831 85 A HN 0.774 8.709 8.150 -0.032 0.196 0.444 86 F N -3.338 116.616 119.950 0.007 0.000 2.269 86 F HA -0.317 4.225 4.527 0.026 0.000 0.301 86 F C 1.001 176.814 175.800 0.023 0.000 1.082 86 F CA 3.343 61.365 58.000 0.037 0.000 1.360 86 F CB -0.199 38.870 39.000 0.114 0.000 1.041 86 F HN 0.051 8.422 8.300 0.118 0.000 0.512 87 K N -1.403 119.101 120.400 0.173 0.000 2.021 87 K HA -0.244 4.144 4.320 0.114 0.000 0.205 87 K C 1.005 177.639 176.600 0.057 0.000 1.047 87 K CA 2.147 58.494 56.287 0.100 0.000 0.943 87 K CB 0.885 33.425 32.500 0.067 0.000 0.725 87 K HN 0.095 8.191 8.250 0.147 0.242 0.439 88 T N -5.174 109.397 114.554 0.029 0.000 3.118 88 T HA -0.107 4.250 4.350 0.010 0.000 0.260 88 T C 0.699 175.394 174.700 -0.008 0.000 1.139 88 T CA 0.502 62.605 62.100 0.005 0.000 1.085 88 T CB 0.172 69.035 68.868 -0.009 0.000 0.934 88 T HN 0.142 8.269 8.240 0.023 0.127 0.518 89 A N 1.255 124.073 122.820 -0.004 0.000 2.425 89 A HA -0.073 4.214 4.320 -0.056 0.000 0.242 89 A C -1.757 175.818 177.584 -0.015 0.000 1.077 89 A CA 0.444 52.465 52.037 -0.027 0.000 0.781 89 A CB 1.210 20.192 19.000 -0.029 0.000 1.020 89 A HN -0.361 7.697 8.150 0.024 0.106 0.494 90 K N 0.141 120.517 120.400 -0.041 0.000 2.267 90 K HA 0.266 4.572 4.320 -0.024 0.000 0.246 90 K C -1.453 175.094 176.600 -0.087 0.000 0.954 90 K CA -1.873 54.389 56.287 -0.042 0.000 0.824 90 K CB 3.826 36.306 32.500 -0.033 0.000 1.167 90 K HN 0.046 8.261 8.250 -0.057 0.000 0.431 91 E N 1.196 121.338 120.200 -0.097 0.000 2.301 91 E HA 0.231 4.487 4.350 -0.344 -0.113 0.275 91 E C -1.267 175.259 176.600 -0.124 0.000 1.030 91 E CA -2.286 53.984 56.400 -0.215 0.000 0.852 91 E CB -0.104 29.493 29.700 -0.171 0.000 1.060 91 E HN -0.034 8.297 8.360 -0.048 0.000 0.401 92 P HA 0.054 3.931 4.420 -0.905 0.000 0.279 92 P C -1.433 175.697 177.300 -0.284 0.000 1.239 92 P CA -0.559 62.295 63.100 -0.410 0.000 0.789 92 P CB 1.284 32.888 31.700 -0.161 0.000 0.933 93 I N 4.057 124.423 120.570 -0.341 0.000 2.297 93 I HA 0.058 4.218 4.170 -0.138 -0.073 0.291 93 I C -0.580 175.468 176.117 -0.114 0.000 1.033 93 I CA -0.307 60.892 61.300 -0.169 0.000 1.253 93 I CB 0.711 38.650 38.000 -0.102 0.000 1.396 93 I HN 0.589 8.466 8.210 -0.555 0.000 0.476 94 V N 9.937 129.796 119.914 -0.092 0.000 2.405 94 V HA -0.051 4.140 4.120 -0.052 -0.102 0.264 94 V C -0.541 175.515 176.094 -0.063 0.000 1.048 94 V CA 0.780 63.041 62.300 -0.064 0.000 0.966 94 V CB -0.562 31.228 31.823 -0.055 0.000 1.015 94 V HN 0.563 8.696 8.190 -0.095 0.000 0.477 95 V N 7.665 127.556 119.914 -0.039 0.000 2.815 95 V HA 0.890 5.203 4.120 -0.058 -0.228 0.314 95 V C -1.653 174.429 176.094 -0.021 0.000 1.064 95 V CA -2.868 59.416 62.300 -0.027 0.000 0.952 95 V CB 2.705 34.550 31.823 0.036 0.000 1.020 95 V HN 1.385 9.436 8.190 -0.030 0.120 0.439 96 Q N 3.672 123.459 119.800 -0.022 0.000 2.347 96 Q HA 1.006 5.507 4.340 -0.015 -0.170 0.271 96 Q C -1.805 174.184 176.000 -0.017 0.000 1.064 96 Q CA -1.551 54.240 55.803 -0.020 0.000 0.800 96 Q CB 3.788 32.510 28.738 -0.028 0.000 1.304 96 Q HN 0.555 8.808 8.270 -0.028 0.000 0.438 97 V N -0.972 118.934 119.914 -0.013 0.000 3.074 97 V HA 1.048 5.343 4.120 -0.037 -0.197 0.314 97 V C -2.450 173.635 176.094 -0.015 0.000 1.117 97 V CA -3.719 58.571 62.300 -0.017 0.000 1.014 97 V CB 3.795 35.619 31.823 0.002 0.000 1.057 97 V HN 0.496 8.681 8.190 -0.009 0.000 0.438 98 L N 1.508 122.720 121.223 -0.019 0.000 2.295 98 L HA 0.624 5.159 4.340 0.001 -0.193 0.281 98 L C -0.857 176.029 176.870 0.027 0.000 1.018 98 L CA -1.075 53.764 54.840 -0.000 0.000 0.841 98 L CB 0.476 42.530 42.059 -0.009 0.000 1.218 98 L HN -0.308 7.899 8.230 -0.038 0.000 0.424 99 R N 3.657 124.174 120.500 0.028 0.000 2.445 99 R HA 0.396 4.769 4.340 0.055 0.000 0.308 99 R C -0.306 176.015 176.300 0.035 0.000 0.961 99 R CA -1.691 54.432 56.100 0.040 0.000 0.862 99 R CB 3.057 33.378 30.300 0.035 0.000 1.144 99 R HN 0.222 8.504 8.270 0.020 0.000 0.447 100 R N 2.728 123.253 120.500 0.042 0.000 3.073 100 R HA -0.116 4.243 4.340 0.033 0.000 0.290 100 R C -0.522 175.793 176.300 0.026 0.000 1.130 100 R CA -0.185 55.936 56.100 0.034 0.000 1.186 100 R CB -0.092 30.230 30.300 0.036 0.000 1.166 100 R HN 0.227 8.528 8.270 0.052 0.000 0.563 101 T N -2.492 112.075 114.554 0.022 0.000 2.906 101 T HA -0.205 4.155 4.350 0.016 0.000 0.329 101 T C 0.977 175.688 174.700 0.018 0.000 1.091 101 T CA 1.415 63.526 62.100 0.018 0.000 1.127 101 T CB 0.691 69.568 68.868 0.015 0.000 1.035 101 T HN -0.150 8.104 8.240 0.022 0.000 0.547 102 S N 2.678 118.388 115.700 0.015 0.000 2.359 102 S HA -0.155 4.325 4.470 0.017 0.000 0.224 102 S C -0.241 174.368 174.600 0.015 0.000 1.035 102 S CA 1.686 59.895 58.200 0.015 0.000 1.018 102 S CB 0.256 63.463 63.200 0.012 0.000 0.876 102 S HN 0.201 8.519 8.310 0.013 0.000 0.448 103 G N 1.087 109.895 108.800 0.013 0.000 2.788 103 G HA2 0.350 4.318 3.960 0.014 0.000 0.327 103 G HA3 0.350 4.316 3.960 0.011 0.000 0.327 103 G C -3.027 171.881 174.900 0.013 0.000 1.249 103 G CA -1.600 43.507 45.100 0.013 0.000 1.063 103 G HN -0.463 7.834 8.290 0.012 0.000 0.497 104 P HA 0.115 4.544 4.420 0.014 0.000 0.282 104 P C -0.953 176.354 177.300 0.011 0.000 1.262 104 P CA -0.172 62.937 63.100 0.014 0.000 0.773 104 P CB 0.191 31.902 31.700 0.017 0.000 0.879 105 S N 4.388 120.094 115.700 0.010 0.000 3.650 105 S HA -0.257 4.217 4.470 0.007 0.000 0.800 105 S C -0.898 173.707 174.600 0.007 0.000 1.435 105 S CA 0.812 59.017 58.200 0.008 0.000 1.244 105 S CB 0.022 63.226 63.200 0.007 0.000 0.437 105 S HN 0.035 8.351 8.310 0.010 0.000 0.571 106 S N 0.435 116.139 115.700 0.006 0.000 3.516 106 S HA -0.221 4.252 4.470 0.005 0.000 0.562 106 S C 0.326 174.929 174.600 0.006 0.000 0.655 106 S CA 0.089 58.293 58.200 0.006 0.000 1.400 106 S CB 0.355 63.559 63.200 0.006 0.000 0.946 106 S HN 0.354 8.667 8.310 0.006 0.000 0.871 107 G N 0.000 108.803 108.800 0.005 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 107 G CA 0.000 45.103 45.100 0.005 0.000 0.502 107 G HN 0.000 8.293 8.290 0.005 0.000 0.925