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 2zfh_1_E DATA FIRST_RESID 62 DATA SEQUENCE GYVPGSVSAA FVTCPNEKVA KEIARAVVEK RLAACVNLIP QITSIYEWKG DATA SEQUENCE KIEEDSEVLM MIKTQSSLVP ALTDFVRSVH PYEVAEVIAL PVEQGNFPYL DATA SEQUENCE QWVRQVT 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 62 G C 0.000 174.763 174.900 -0.228 0.000 0.946 62 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 63 Y N 2.727 122.536 120.300 -0.819 0.000 2.442 63 Y HA 0.460 5.012 4.550 0.003 0.000 0.330 63 Y C 0.287 175.985 175.900 -0.336 0.000 1.129 63 Y CA -0.232 57.479 58.100 -0.648 0.000 1.365 63 Y CB 1.202 39.074 38.460 -0.979 0.000 1.233 63 Y HN 0.378 nan 8.280 nan 0.000 0.529 64 V N 9.899 129.279 119.914 -0.890 0.000 2.408 64 V HA 0.219 4.343 4.120 0.006 0.000 0.267 64 V C -2.083 173.366 176.094 -1.075 0.000 1.047 64 V CA -2.009 59.875 62.300 -0.693 0.000 0.937 64 V CB 0.617 32.185 31.823 -0.425 0.000 0.999 64 V HN 0.748 nan 8.190 nan 0.000 0.472 65 P HA 0.157 nan 4.420 nan 0.000 0.262 65 P C 1.015 178.186 177.300 -0.215 0.000 1.182 65 P CA 1.332 64.249 63.100 -0.305 0.000 0.761 65 P CB 0.510 32.169 31.700 -0.069 0.000 0.795 66 G N 2.688 111.462 108.800 -0.043 0.000 2.179 66 G HA2 -0.319 3.645 3.960 0.006 0.000 0.260 66 G HA3 -0.319 3.645 3.960 0.006 0.000 0.260 66 G C 1.235 176.122 174.900 -0.022 0.000 0.977 66 G CA 0.579 45.684 45.100 0.008 0.000 0.641 66 G HN 0.594 nan 8.290 nan 0.000 0.533 67 S N -1.291 114.329 115.700 -0.133 0.000 2.453 67 S HA 0.437 4.910 4.470 0.006 0.000 0.231 67 S C 0.957 175.585 174.600 0.046 0.000 1.005 67 S CA 1.072 59.217 58.200 -0.092 0.000 0.949 67 S CB 0.420 63.491 63.200 -0.215 0.000 0.774 67 S HN 0.938 nan 8.310 nan 0.000 0.510 68 V N 1.051 121.081 119.914 0.194 0.000 2.769 68 V HA 0.774 4.898 4.120 0.006 0.000 0.312 68 V C -0.184 175.993 176.094 0.137 0.000 1.058 68 V CA -0.439 61.961 62.300 0.166 0.000 0.952 68 V CB 1.832 33.777 31.823 0.203 0.000 1.019 68 V HN 0.442 nan 8.190 nan 0.000 0.445 69 S N 2.254 118.004 115.700 0.083 0.000 2.588 69 S HA 0.859 5.332 4.470 0.006 0.000 0.275 69 S C -0.899 173.734 174.600 0.055 0.000 1.130 69 S CA -0.071 58.176 58.200 0.077 0.000 0.855 69 S CB 1.904 65.141 63.200 0.060 0.000 1.116 69 S HN 1.283 nan 8.310 nan 0.000 0.472 70 A N 2.014 124.871 122.820 0.062 0.000 2.287 70 A HA 0.850 5.174 4.320 0.006 0.000 0.317 70 A C -0.037 177.536 177.584 -0.018 0.000 1.220 70 A CA -0.369 51.662 52.037 -0.010 0.000 0.835 70 A CB 0.616 19.622 19.000 0.010 0.000 1.180 70 A HN 1.374 nan 8.150 nan 0.000 0.500 71 A N 2.256 125.005 122.820 -0.117 0.000 2.317 71 A HA 0.803 5.126 4.320 0.006 0.000 0.327 71 A C -1.022 176.442 177.584 -0.200 0.000 1.178 71 A CA -0.362 51.650 52.037 -0.041 0.000 0.817 71 A CB 0.312 19.311 19.000 -0.003 0.000 1.189 71 A HN 0.654 nan 8.150 nan 0.000 0.489 72 F N 1.570 121.538 119.950 0.030 0.000 2.436 72 F HA 0.587 5.117 4.527 0.005 0.000 0.340 72 F C 0.037 175.849 175.800 0.019 0.000 1.113 72 F CA -0.504 57.514 58.000 0.029 0.000 1.022 72 F CB 2.285 41.302 39.000 0.028 0.000 1.128 72 F HN 0.266 nan 8.300 nan 0.000 0.466 73 V N 1.981 121.990 119.914 0.158 0.000 2.623 73 V HA 0.408 4.532 4.120 0.006 0.000 0.304 73 V C -0.384 175.774 176.094 0.107 0.000 1.054 73 V CA -0.746 61.610 62.300 0.094 0.000 0.882 73 V CB 2.144 34.000 31.823 0.055 0.000 1.002 73 V HN 0.767 nan 8.190 nan 0.000 0.424 74 T N 4.206 118.816 114.554 0.094 0.000 2.795 74 T HA 0.535 4.889 4.350 0.006 0.000 0.282 74 T C -0.484 174.293 174.700 0.128 0.000 0.980 74 T CA -0.061 62.107 62.100 0.114 0.000 1.012 74 T CB 0.381 69.325 68.868 0.128 0.000 0.936 74 T HN 0.797 nan 8.240 nan 0.000 0.457 75 C N 7.245 126.594 119.300 0.081 0.000 2.614 75 C HA 0.566 5.029 4.460 0.006 0.000 0.320 75 C C -0.961 174.011 174.990 -0.030 0.000 1.200 75 C CA -1.400 57.600 59.018 -0.029 0.000 1.700 75 C CB 2.250 29.948 27.740 -0.070 0.000 2.275 75 C HN 0.691 nan 8.230 nan 0.000 0.492 76 P HA -0.117 nan 4.420 nan 0.000 0.218 76 P C -0.260 177.054 177.300 0.024 0.000 1.149 76 P CA 1.665 64.790 63.100 0.042 0.000 0.817 76 P CB 0.066 31.788 31.700 0.037 0.000 0.785 77 N N -2.749 115.936 118.700 -0.025 0.000 3.046 77 N HA 0.075 4.819 4.740 0.006 0.000 0.243 77 N C 0.447 175.945 175.510 -0.020 0.000 1.452 77 N CA -0.845 52.199 53.050 -0.009 0.000 0.882 77 N CB 0.286 38.767 38.487 -0.009 0.000 1.425 77 N HN -0.310 nan 8.380 nan 0.000 0.517 78 E N -0.039 120.157 120.200 -0.006 0.000 2.153 78 E HA -0.245 4.109 4.350 0.006 0.000 0.194 78 E C 1.232 177.824 176.600 -0.014 0.000 0.988 78 E CA 1.179 57.576 56.400 -0.005 0.000 0.811 78 E CB 0.118 29.820 29.700 0.003 0.000 0.746 78 E HN 0.581 nan 8.360 nan 0.000 0.466 79 K N 0.063 120.451 120.400 -0.020 0.000 2.025 79 K HA -0.118 4.206 4.320 0.006 0.000 0.207 79 K C 1.995 178.572 176.600 -0.038 0.000 1.049 79 K CA 1.420 57.693 56.287 -0.024 0.000 0.933 79 K CB 0.071 32.557 32.500 -0.023 0.000 0.714 79 K HN 0.027 nan 8.250 nan 0.000 0.438 80 V N 1.451 121.325 119.914 -0.066 0.000 2.358 80 V HA -0.209 3.914 4.120 0.006 0.000 0.246 80 V C 2.486 178.528 176.094 -0.087 0.000 1.047 80 V CA 1.846 64.082 62.300 -0.106 0.000 1.035 80 V CB -0.755 30.955 31.823 -0.189 0.000 0.658 80 V HN 0.494 nan 8.190 nan 0.000 0.452 81 A N 0.199 122.980 122.820 -0.065 0.000 1.865 81 A HA -0.273 4.051 4.320 0.006 0.000 0.217 81 A C 2.304 179.885 177.584 -0.005 0.000 1.191 81 A CA 2.216 54.236 52.037 -0.029 0.000 0.623 81 A CB -0.504 18.490 19.000 -0.010 0.000 0.826 81 A HN 0.541 nan 8.150 nan 0.000 0.444 82 K N -0.476 119.922 120.400 -0.003 0.000 2.147 82 K HA -0.144 4.179 4.320 0.006 0.000 0.205 82 K C 1.988 178.598 176.600 0.015 0.000 1.049 82 K CA 1.462 57.754 56.287 0.009 0.000 0.936 82 K CB -0.174 32.330 32.500 0.007 0.000 0.722 82 K HN 0.635 nan 8.250 nan 0.000 0.446 83 E N 0.831 121.035 120.200 0.005 0.000 2.051 83 E HA -0.158 4.196 4.350 0.006 0.000 0.192 83 E C 2.053 178.684 176.600 0.053 0.000 0.991 83 E CA 1.082 57.493 56.400 0.018 0.000 0.799 83 E CB -0.101 29.596 29.700 -0.005 0.000 0.748 83 E HN 0.278 nan 8.360 nan 0.000 0.449 84 I N 1.033 121.629 120.570 0.043 0.000 2.315 84 I HA -0.235 3.938 4.170 0.006 0.000 0.248 84 I C 2.559 178.757 176.117 0.136 0.000 1.117 84 I CA 0.820 62.184 61.300 0.107 0.000 1.404 84 I CB -0.341 37.690 38.000 0.050 0.000 1.071 84 I HN 0.067 nan 8.210 nan 0.000 0.419 85 A N 1.200 124.064 122.820 0.074 0.000 1.902 85 A HA -0.184 4.140 4.320 0.006 0.000 0.217 85 A C 2.427 180.041 177.584 0.051 0.000 1.181 85 A CA 1.431 53.504 52.037 0.059 0.000 0.623 85 A CB -0.520 18.504 19.000 0.039 0.000 0.818 85 A HN 0.309 nan 8.150 nan 0.000 0.443 86 R N -0.472 120.056 120.500 0.046 0.000 2.073 86 R HA -0.050 4.294 4.340 0.006 0.000 0.234 86 R C 2.514 178.827 176.300 0.020 0.000 1.134 86 R CA 1.216 57.335 56.100 0.031 0.000 0.952 86 R CB -0.507 29.810 30.300 0.028 0.000 0.850 86 R HN 0.499 nan 8.270 nan 0.000 0.433 87 A N 0.826 123.678 122.820 0.054 0.000 1.877 87 A HA -0.129 4.195 4.320 0.006 0.000 0.216 87 A C 2.393 179.899 177.584 -0.130 0.000 1.186 87 A CA 1.482 53.529 52.037 0.016 0.000 0.620 87 A CB -0.667 18.464 19.000 0.218 0.000 0.822 87 A HN 0.119 nan 8.150 nan 0.000 0.443 88 V N 0.302 120.190 119.914 -0.044 0.000 2.287 88 V HA -0.270 3.853 4.120 0.006 0.000 0.248 88 V C 2.768 178.792 176.094 -0.117 0.000 1.053 88 V CA 2.198 64.430 62.300 -0.113 0.000 1.027 88 V CB -0.872 30.974 31.823 0.038 0.000 0.646 88 V HN 0.639 nan 8.190 nan 0.000 0.447 89 V N -1.673 118.205 119.914 -0.060 0.000 2.548 89 V HA -0.128 3.995 4.120 0.006 0.000 0.249 89 V C 2.324 178.373 176.094 -0.075 0.000 1.055 89 V CA 2.038 64.303 62.300 -0.057 0.000 1.065 89 V CB -0.584 31.235 31.823 -0.008 0.000 0.681 89 V HN 0.601 nan 8.190 nan 0.000 0.462 90 E N 1.919 122.073 120.200 -0.076 0.000 2.031 90 E HA -0.264 4.090 4.350 0.006 0.000 0.193 90 E C 2.048 178.580 176.600 -0.114 0.000 0.994 90 E CA 1.957 58.311 56.400 -0.077 0.000 0.800 90 E CB -0.242 29.419 29.700 -0.065 0.000 0.752 90 E HN 0.727 nan 8.360 nan 0.000 0.447 91 K N 0.237 120.531 120.400 -0.177 0.000 2.555 91 K HA 0.038 4.361 4.320 0.006 0.000 0.193 91 K C 0.310 176.807 176.600 -0.171 0.000 1.032 91 K CA 0.146 56.311 56.287 -0.204 0.000 1.004 91 K CB -0.012 32.282 32.500 -0.344 0.000 0.804 91 K HN 0.141 nan 8.250 nan 0.000 0.496 92 R N -0.084 120.327 120.500 -0.149 0.000 3.651 92 R HA -0.182 4.162 4.340 0.006 0.000 0.292 92 R C 0.532 176.745 176.300 -0.146 0.000 1.161 92 R CA 0.273 56.288 56.100 -0.142 0.000 0.787 92 R CB -2.336 27.886 30.300 -0.131 0.000 1.249 92 R HN 0.263 nan 8.270 nan 0.000 0.476 93 L N -0.619 120.513 121.223 -0.153 0.000 2.492 93 L HA 0.210 4.553 4.340 0.006 0.000 0.223 93 L C 0.978 177.789 176.870 -0.099 0.000 1.132 93 L CA 0.813 55.578 54.840 -0.125 0.000 0.850 93 L CB 0.218 42.193 42.059 -0.140 0.000 0.966 93 L HN 0.390 nan 8.230 nan 0.000 0.454 94 A N -1.763 120.991 122.820 -0.110 0.000 2.604 94 A HA 0.693 5.017 4.320 0.006 0.000 0.295 94 A C 0.227 177.726 177.584 -0.141 0.000 1.067 94 A CA 0.058 52.033 52.037 -0.103 0.000 0.683 94 A CB 0.943 19.912 19.000 -0.052 0.000 1.281 94 A HN -0.051 nan 8.150 nan 0.000 0.407 95 A N -0.188 122.520 122.820 -0.187 0.000 1.874 95 A HA 0.404 4.727 4.320 0.006 0.000 0.214 95 A C 1.137 178.728 177.584 0.012 0.000 1.189 95 A CA 1.745 53.594 52.037 -0.314 0.000 0.615 95 A CB -0.904 17.721 19.000 -0.625 0.000 0.830 95 A HN 2.452 nan 8.150 nan 0.000 0.443 96 C N -3.524 115.839 119.300 0.105 0.000 3.239 96 C HA 0.727 5.191 4.460 0.006 0.000 0.329 96 C C -1.089 173.961 174.990 0.098 0.000 1.252 96 C CA -1.032 58.093 59.018 0.179 0.000 1.323 96 C CB 0.984 28.924 27.740 0.333 0.000 1.663 96 C HN 0.303 nan 8.230 nan 0.000 0.487 97 V N 2.352 122.311 119.914 0.074 0.000 2.588 97 V HA 0.513 4.637 4.120 0.006 0.000 0.304 97 V C -0.504 175.608 176.094 0.030 0.000 1.042 97 V CA -0.302 62.019 62.300 0.033 0.000 0.877 97 V CB 1.876 33.715 31.823 0.026 0.000 0.996 97 V HN 0.937 nan 8.190 nan 0.000 0.425 98 N N 4.062 122.765 118.700 0.005 0.000 2.424 98 N HA 0.629 5.372 4.740 0.006 0.000 0.271 98 N C -1.182 174.333 175.510 0.007 0.000 0.985 98 N CA -0.593 52.461 53.050 0.007 0.000 0.921 98 N CB 1.540 40.024 38.487 -0.004 0.000 1.149 98 N HN 0.537 nan 8.380 nan 0.000 0.492 99 L N 3.703 124.937 121.223 0.019 0.000 2.282 99 L HA 0.519 4.863 4.340 0.006 0.000 0.288 99 L C -0.410 176.480 176.870 0.033 0.000 1.033 99 L CA -0.641 54.214 54.840 0.026 0.000 0.807 99 L CB 1.104 43.177 42.059 0.023 0.000 1.209 99 L HN 0.435 nan 8.230 nan 0.000 0.423 100 I N 5.710 126.308 120.570 0.047 0.000 2.354 100 I HA 0.346 4.520 4.170 0.006 0.000 0.286 100 I C -2.103 174.044 176.117 0.051 0.000 1.007 100 I CA -1.750 59.582 61.300 0.053 0.000 1.167 100 I CB 1.893 39.938 38.000 0.076 0.000 1.320 100 I HN 0.361 nan 8.210 nan 0.000 0.458 101 P HA 0.230 nan 4.420 nan 0.000 0.280 101 P C -0.822 176.500 177.300 0.037 0.000 1.272 101 P CA -0.192 62.929 63.100 0.036 0.000 0.819 101 P CB 1.104 32.819 31.700 0.027 0.000 1.122 102 Q N -1.695 118.127 119.800 0.035 0.000 2.503 102 Q HA -0.102 4.241 4.340 0.006 0.000 0.267 102 Q C -0.165 175.858 176.000 0.039 0.000 1.030 102 Q CA 0.202 56.025 55.803 0.033 0.000 1.041 102 Q CB -1.396 27.358 28.738 0.027 0.000 1.406 102 Q HN 0.424 nan 8.270 nan 0.000 0.524 103 I N 0.895 121.495 120.570 0.050 0.000 2.428 103 I HA 0.174 4.348 4.170 0.006 0.000 0.289 103 I C 0.902 177.055 176.117 0.060 0.000 1.019 103 I CA 0.451 61.785 61.300 0.058 0.000 1.351 103 I CB 1.357 39.401 38.000 0.073 0.000 1.412 103 I HN -0.083 nan 8.210 nan 0.000 0.513 104 T N 5.066 119.653 114.554 0.054 0.000 2.772 104 T HA 0.307 4.660 4.350 0.006 0.000 0.288 104 T C 0.166 174.907 174.700 0.069 0.000 0.994 104 T CA -0.402 61.730 62.100 0.052 0.000 0.951 104 T CB 0.837 69.723 68.868 0.030 0.000 0.933 104 T HN 0.497 nan 8.240 nan 0.000 0.447 105 S N 3.655 119.415 115.700 0.102 0.000 2.438 105 S HA 0.511 4.985 4.470 0.006 0.000 0.293 105 S C 0.019 174.694 174.600 0.125 0.000 1.141 105 S CA -0.670 57.625 58.200 0.159 0.000 1.080 105 S CB 0.271 63.624 63.200 0.256 0.000 0.978 105 S HN 0.538 nan 8.310 nan 0.000 0.479 106 I N 4.852 125.486 120.570 0.107 0.000 2.378 106 I HA 0.544 4.718 4.170 0.006 0.000 0.291 106 I C -0.897 175.287 176.117 0.112 0.000 0.992 106 I CA -0.851 60.450 61.300 0.001 0.000 1.154 106 I CB 1.139 39.137 38.000 -0.002 0.000 1.315 106 I HN 0.733 nan 8.210 nan 0.000 0.448 107 Y N 2.839 123.158 120.300 0.033 0.000 2.641 107 Y HA 0.559 5.112 4.550 0.006 0.000 0.333 107 Y C -1.232 174.711 175.900 0.071 0.000 1.174 107 Y CA -1.321 56.806 58.100 0.046 0.000 1.057 107 Y CB 0.908 39.394 38.460 0.043 0.000 1.322 107 Y HN 0.506 nan 8.280 nan 0.000 0.457 108 E N 1.251 121.614 120.200 0.271 0.000 2.214 108 E HA 0.465 4.819 4.350 0.006 0.000 0.274 108 E C -2.159 174.674 176.600 0.388 0.000 0.977 108 E CA -0.796 55.727 56.400 0.206 0.000 0.827 108 E CB 1.262 31.031 29.700 0.115 0.000 1.130 108 E HN 0.713 nan 8.360 nan 0.000 0.394 109 W N 5.138 126.499 121.300 0.101 0.000 2.835 109 W HA 0.273 4.937 4.660 0.006 0.000 0.326 109 W C -0.719 175.826 176.519 0.044 0.000 1.024 109 W CA -0.648 56.758 57.345 0.102 0.000 1.267 109 W CB 0.525 30.082 29.460 0.161 0.000 1.267 109 W HN 0.737 nan 8.180 nan 0.000 0.412 110 K N 3.502 123.637 120.400 -0.442 0.000 3.209 110 K HA -0.228 4.096 4.320 0.006 0.000 0.289 110 K C 0.869 177.354 176.600 -0.192 0.000 1.191 110 K CA 1.468 57.485 56.287 -0.450 0.000 0.851 110 K CB -1.332 30.698 32.500 -0.784 0.000 1.242 110 K HN 1.060 nan 8.250 nan 0.000 0.480 111 G N -0.221 108.528 108.800 -0.085 0.000 3.435 111 G HA2 -0.189 3.774 3.960 0.006 0.000 0.197 111 G HA3 -0.189 3.774 3.960 0.006 0.000 0.197 111 G C -0.566 174.332 174.900 -0.004 0.000 1.497 111 G CA -0.150 44.925 45.100 -0.042 0.000 1.043 111 G HN 0.100 nan 8.290 nan 0.000 0.466 112 K N 0.889 121.301 120.400 0.020 0.000 2.156 112 K HA 0.636 4.959 4.320 0.006 0.000 0.271 112 K C -0.068 176.547 176.600 0.025 0.000 0.995 112 K CA -0.663 55.636 56.287 0.022 0.000 0.890 112 K CB 2.111 34.626 32.500 0.025 0.000 1.073 112 K HN 0.273 nan 8.250 nan 0.000 0.454 113 I N 3.673 124.238 120.570 -0.009 0.000 2.581 113 I HA -0.044 4.130 4.170 0.006 0.000 0.285 113 I C 0.780 176.821 176.117 -0.126 0.000 1.129 113 I CA 0.185 61.455 61.300 -0.049 0.000 1.397 113 I CB 0.161 38.134 38.000 -0.044 0.000 1.399 113 I HN 0.376 nan 8.210 nan 0.000 0.537 114 E N 6.538 126.572 120.200 -0.276 0.000 2.349 114 E HA 0.256 4.609 4.350 0.006 0.000 0.265 114 E C -0.422 175.872 176.600 -0.510 0.000 1.064 114 E CA -0.188 55.938 56.400 -0.458 0.000 0.886 114 E CB 1.428 30.642 29.700 -0.810 0.000 1.036 114 E HN 0.505 nan 8.360 nan 0.000 0.413 115 E N 2.215 122.217 120.200 -0.331 0.000 2.432 115 E HA 0.169 4.523 4.350 0.006 0.000 0.272 115 E C -1.449 175.090 176.600 -0.101 0.000 0.937 115 E CA -0.485 55.799 56.400 -0.195 0.000 0.812 115 E CB 0.571 30.205 29.700 -0.109 0.000 1.377 115 E HN 0.253 nan 8.360 nan 0.000 0.399 116 D N 1.668 122.047 120.400 -0.035 0.000 2.269 116 D HA 0.167 4.811 4.640 0.006 0.000 0.244 116 D C -0.520 175.823 176.300 0.072 0.000 0.992 116 D CA -0.505 53.523 54.000 0.046 0.000 0.894 116 D CB 2.077 42.953 40.800 0.127 0.000 1.248 116 D HN 0.243 nan 8.370 nan 0.000 0.468 117 S N 0.552 116.290 115.700 0.064 0.000 2.513 117 S HA 0.387 4.860 4.470 0.006 0.000 0.276 117 S C -0.402 174.249 174.600 0.085 0.000 1.254 117 S CA -0.248 57.989 58.200 0.062 0.000 1.053 117 S CB 0.556 63.782 63.200 0.042 0.000 0.958 117 S HN 0.349 nan 8.310 nan 0.000 0.491 118 E N 1.918 122.168 120.200 0.084 0.000 2.435 118 E HA 0.511 4.865 4.350 0.006 0.000 0.272 118 E C -1.660 174.982 176.600 0.071 0.000 1.031 118 E CA -1.005 55.450 56.400 0.092 0.000 0.872 118 E CB 1.804 31.584 29.700 0.134 0.000 1.588 118 E HN 0.427 nan 8.360 nan 0.000 0.460 119 V N 1.679 121.632 119.914 0.065 0.000 2.540 119 V HA 0.345 4.469 4.120 0.006 0.000 0.302 119 V C -1.049 175.089 176.094 0.073 0.000 1.035 119 V CA -0.764 61.570 62.300 0.056 0.000 0.873 119 V CB 1.657 33.500 31.823 0.033 0.000 0.992 119 V HN 0.409 nan 8.190 nan 0.000 0.428 120 L N 6.100 127.374 121.223 0.085 0.000 2.282 120 L HA 0.645 4.988 4.340 0.006 0.000 0.288 120 L C -0.293 176.635 176.870 0.096 0.000 1.033 120 L CA 0.068 54.979 54.840 0.117 0.000 0.807 120 L CB 1.308 43.460 42.059 0.155 0.000 1.209 120 L HN 0.631 nan 8.230 nan 0.000 0.423 121 M N 6.290 125.940 119.600 0.084 0.000 2.238 121 M HA 0.433 4.916 4.480 0.006 0.000 0.350 121 M C -0.570 175.689 176.300 -0.069 0.000 1.138 121 M CA -0.126 55.188 55.300 0.023 0.000 1.040 121 M CB 1.691 34.306 32.600 0.024 0.000 1.639 121 M HN 0.608 nan 8.290 nan 0.000 0.451 122 M N 5.186 124.694 119.600 -0.153 0.000 2.078 122 M HA 0.536 5.019 4.480 0.006 0.000 0.320 122 M C -1.675 174.491 176.300 -0.222 0.000 0.969 122 M CA -0.387 54.672 55.300 -0.402 0.000 0.929 122 M CB 0.759 33.116 32.600 -0.404 0.000 1.504 122 M HN 0.659 nan 8.290 nan 0.000 0.419 123 I N 4.530 124.971 120.570 -0.215 0.000 2.354 123 I HA 0.384 4.557 4.170 0.006 0.000 0.292 123 I C -0.556 175.518 176.117 -0.072 0.000 0.989 123 I CA -0.889 60.356 61.300 -0.092 0.000 1.188 123 I CB 1.551 39.520 38.000 -0.052 0.000 1.342 123 I HN 0.500 nan 8.210 nan 0.000 0.457 124 K N 3.716 124.111 120.400 -0.007 0.000 2.213 124 K HA 0.688 5.012 4.320 0.006 0.000 0.270 124 K C -0.391 176.197 176.600 -0.020 0.000 1.002 124 K CA -0.333 55.968 56.287 0.024 0.000 0.868 124 K CB 1.754 34.335 32.500 0.135 0.000 1.093 124 K HN 0.642 nan 8.250 nan 0.000 0.454 125 T N 0.811 115.348 114.554 -0.028 0.000 2.711 125 T HA 0.255 4.608 4.350 0.006 0.000 0.302 125 T C -1.360 173.315 174.700 -0.042 0.000 1.373 125 T CA -0.741 61.321 62.100 -0.064 0.000 1.000 125 T CB 0.740 69.572 68.868 -0.059 0.000 1.483 125 T HN 0.522 nan 8.240 nan 0.000 0.499 126 Q N 1.176 120.940 119.800 -0.060 0.000 2.332 126 Q HA 0.268 4.612 4.340 0.006 0.000 0.263 126 Q C 1.080 177.069 176.000 -0.018 0.000 0.979 126 Q CA -0.161 55.620 55.803 -0.037 0.000 0.885 126 Q CB 0.963 29.665 28.738 -0.059 0.000 1.218 126 Q HN 0.661 nan 8.270 nan 0.000 0.405 127 S N 0.954 116.653 115.700 -0.001 0.000 2.400 127 S HA -0.178 4.295 4.470 0.006 0.000 0.232 127 S C 1.849 176.446 174.600 -0.007 0.000 1.025 127 S CA 1.513 59.716 58.200 0.005 0.000 0.993 127 S CB -0.114 63.092 63.200 0.010 0.000 0.808 127 S HN 0.805 nan 8.310 nan 0.000 0.478 128 S N 1.359 117.048 115.700 -0.019 0.000 2.474 128 S HA 0.114 4.588 4.470 0.006 0.000 0.235 128 S C 1.463 176.051 174.600 -0.021 0.000 0.997 128 S CA 0.543 58.730 58.200 -0.022 0.000 0.949 128 S CB -0.456 62.726 63.200 -0.031 0.000 0.766 128 S HN 0.451 nan 8.310 nan 0.000 0.517 129 L N 0.733 121.941 121.223 -0.025 0.000 2.529 129 L HA 0.193 4.536 4.340 0.006 0.000 0.223 129 L C 2.120 178.984 176.870 -0.010 0.000 1.113 129 L CA 0.023 54.847 54.840 -0.026 0.000 0.861 129 L CB -0.229 41.803 42.059 -0.046 0.000 1.012 129 L HN 0.189 nan 8.230 nan 0.000 0.461 130 V N 0.950 120.863 119.914 -0.001 0.000 2.392 130 V HA -0.181 3.943 4.120 0.006 0.000 0.249 130 V C -0.194 175.911 176.094 0.018 0.000 1.059 130 V CA 1.999 64.306 62.300 0.012 0.000 1.051 130 V CB -1.357 30.477 31.823 0.018 0.000 0.658 130 V HN 0.351 nan 8.190 nan 0.000 0.455 131 P HA -0.130 nan 4.420 nan 0.000 0.215 131 P C 1.732 179.047 177.300 0.026 0.000 1.157 131 P CA 1.990 65.100 63.100 0.016 0.000 0.863 131 P CB -0.140 31.565 31.700 0.009 0.000 0.787 132 A N -0.703 122.130 122.820 0.022 0.000 1.930 132 A HA -0.156 4.168 4.320 0.006 0.000 0.217 132 A C 2.134 179.761 177.584 0.071 0.000 1.175 132 A CA 1.369 53.427 52.037 0.035 0.000 0.627 132 A CB -1.662 17.342 19.000 0.008 0.000 0.815 132 A HN 0.164 nan 8.150 nan 0.000 0.443 133 L N -0.191 121.067 121.223 0.057 0.000 2.046 133 L HA -0.113 4.230 4.340 0.006 0.000 0.208 133 L C 2.385 179.327 176.870 0.120 0.000 1.077 133 L CA 2.850 57.747 54.840 0.095 0.000 0.747 133 L CB -1.011 41.078 42.059 0.050 0.000 0.896 133 L HN 0.343 nan 8.230 nan 0.000 0.432 134 T N -0.353 114.242 114.554 0.068 0.000 2.708 134 T HA -0.159 4.194 4.350 0.006 0.000 0.266 134 T C 1.467 176.193 174.700 0.043 0.000 1.037 134 T CA 1.548 63.675 62.100 0.044 0.000 1.146 134 T CB -0.426 68.457 68.868 0.025 0.000 0.865 134 T HN 0.405 nan 8.240 nan 0.000 0.435 135 D N 0.549 120.985 120.400 0.060 0.000 2.117 135 D HA -0.052 4.591 4.640 0.006 0.000 0.197 135 D C 1.671 178.017 176.300 0.076 0.000 0.987 135 D CA 0.712 54.745 54.000 0.055 0.000 0.829 135 D CB -0.494 40.343 40.800 0.061 0.000 0.961 135 D HN 0.335 nan 8.370 nan 0.000 0.460 136 F N 1.612 121.560 119.950 -0.003 0.000 2.051 136 F HA -0.205 4.325 4.527 0.006 0.000 0.296 136 F C 2.251 178.056 175.800 0.009 0.000 1.122 136 F CA 1.023 59.023 58.000 0.000 0.000 1.201 136 F CB -0.614 38.383 39.000 -0.005 0.000 0.978 136 F HN -0.212 nan 8.300 nan 0.000 0.472 137 V N 1.415 121.268 119.914 -0.102 0.000 2.278 137 V HA -0.387 3.736 4.120 0.006 0.000 0.251 137 V C 2.648 178.633 176.094 -0.181 0.000 1.062 137 V CA 2.507 64.701 62.300 -0.176 0.000 1.038 137 V CB -0.913 30.910 31.823 0.000 0.000 0.646 137 V HN 0.411 nan 8.190 nan 0.000 0.447 138 R N 0.689 121.120 120.500 -0.116 0.000 2.096 138 R HA -0.172 4.171 4.340 0.006 0.000 0.235 138 R C 2.428 178.669 176.300 -0.100 0.000 1.127 138 R CA 1.854 57.902 56.100 -0.086 0.000 0.968 138 R CB -0.354 29.915 30.300 -0.052 0.000 0.861 138 R HN 0.684 nan 8.270 nan 0.000 0.440 139 S N -0.565 115.039 115.700 -0.161 0.000 2.515 139 S HA -0.054 4.420 4.470 0.006 0.000 0.231 139 S C 1.583 176.060 174.600 -0.206 0.000 0.987 139 S CA 0.728 58.836 58.200 -0.153 0.000 0.936 139 S CB 0.410 63.537 63.200 -0.121 0.000 0.766 139 S HN 0.327 nan 8.310 nan 0.000 0.528 140 V N -3.108 116.619 119.914 -0.311 0.000 3.398 140 V HA 0.408 4.531 4.120 0.006 0.000 0.298 140 V C 0.456 176.440 176.094 -0.182 0.000 1.496 140 V CA -0.609 61.526 62.300 -0.275 0.000 1.044 140 V CB -0.755 30.805 31.823 -0.439 0.000 0.880 140 V HN 0.516 nan 8.190 nan 0.000 0.443 141 H N 3.236 122.172 119.070 -0.224 0.000 2.652 141 H HA 0.353 4.913 4.556 0.006 0.000 0.349 141 H C -1.397 173.841 175.328 -0.149 0.000 1.099 141 H CA -0.768 55.160 56.048 -0.201 0.000 1.417 141 H CB 2.338 31.980 29.762 -0.200 0.000 1.457 141 H HN 0.174 nan 8.280 nan 0.000 0.568 142 P HA -0.150 nan 4.420 nan 0.000 0.216 142 P C 0.063 177.484 177.300 0.201 0.000 1.153 142 P CA 1.045 64.089 63.100 -0.093 0.000 0.848 142 P CB 0.139 31.720 31.700 -0.198 0.000 0.787 143 Y N 1.495 121.933 120.300 0.231 0.000 2.379 143 Y HA 0.038 4.592 4.550 0.006 0.000 0.337 143 Y C 2.023 177.965 175.900 0.070 0.000 1.238 143 Y CA -1.402 56.775 58.100 0.127 0.000 1.405 143 Y CB -0.302 38.225 38.460 0.112 0.000 1.310 143 Y HN 0.171 nan 8.280 nan 0.000 0.569 144 E N -0.318 119.982 120.200 0.167 0.000 2.502 144 E HA 0.184 4.538 4.350 0.006 0.000 0.194 144 E C -0.755 175.873 176.600 0.047 0.000 1.062 144 E CA 0.454 56.901 56.400 0.079 0.000 0.867 144 E CB 0.146 29.873 29.700 0.044 0.000 0.888 144 E HN 0.228 nan 8.360 nan 0.000 0.510 145 V N 1.647 121.594 119.914 0.055 0.000 2.658 145 V HA 0.398 4.522 4.120 0.006 0.000 0.259 145 V C -0.187 175.893 176.094 -0.023 0.000 0.933 145 V CA -0.533 61.769 62.300 0.002 0.000 0.871 145 V CB 0.934 32.752 31.823 -0.008 0.000 1.062 145 V HN 0.386 nan 8.190 nan 0.000 0.479 146 A N 2.352 125.092 122.820 -0.134 0.000 2.351 146 A HA 0.544 4.867 4.320 0.006 0.000 0.257 146 A C 0.339 177.800 177.584 -0.206 0.000 1.087 146 A CA -0.188 51.630 52.037 -0.364 0.000 0.798 146 A CB 0.480 19.023 19.000 -0.762 0.000 1.033 146 A HN 0.779 nan 8.150 nan 0.000 0.488 147 E N 1.783 121.874 120.200 -0.181 0.000 2.052 147 E HA 0.438 4.792 4.350 0.006 0.000 0.283 147 E C -1.501 175.072 176.600 -0.045 0.000 1.071 147 E CA -0.198 56.160 56.400 -0.069 0.000 0.851 147 E CB 0.414 30.106 29.700 -0.013 0.000 1.066 147 E HN 0.315 nan 8.360 nan 0.000 0.396 148 V N 7.389 127.291 119.914 -0.021 0.000 2.482 148 V HA 0.386 4.510 4.120 0.006 0.000 0.295 148 V C -0.088 176.034 176.094 0.047 0.000 1.026 148 V CA -0.718 61.593 62.300 0.017 0.000 0.856 148 V CB 1.110 32.930 31.823 -0.004 0.000 1.001 148 V HN 0.607 nan 8.190 nan 0.000 0.424 149 I N 1.910 122.540 120.570 0.099 0.000 2.647 149 I HA 1.045 5.219 4.170 0.006 0.000 0.295 149 I C -0.367 175.846 176.117 0.160 0.000 1.078 149 I CA -0.869 60.495 61.300 0.106 0.000 1.048 149 I CB 2.380 40.435 38.000 0.092 0.000 1.239 149 I HN 0.564 nan 8.210 nan 0.000 0.421 150 A N 5.979 128.873 122.820 0.123 0.000 2.371 150 A HA 0.847 5.171 4.320 0.006 0.000 0.311 150 A C -1.333 176.328 177.584 0.129 0.000 1.068 150 A CA -0.513 51.602 52.037 0.130 0.000 0.744 150 A CB 1.492 20.539 19.000 0.078 0.000 1.239 150 A HN 0.602 nan 8.150 nan 0.000 0.435 151 L N 3.855 125.177 121.223 0.164 0.000 2.322 151 L HA 0.570 4.913 4.340 0.006 0.000 0.281 151 L C -2.151 174.791 176.870 0.120 0.000 1.014 151 L CA -1.710 53.216 54.840 0.144 0.000 0.815 151 L CB 1.761 43.938 42.059 0.197 0.000 1.247 151 L HN 0.489 nan 8.230 nan 0.000 0.421 152 P HA 0.178 nan 4.420 nan 0.000 0.279 152 P C -0.788 176.586 177.300 0.123 0.000 1.239 152 P CA -0.329 62.831 63.100 0.100 0.000 0.789 152 P CB 1.504 33.249 31.700 0.076 0.000 0.933 153 V N 3.780 123.788 119.914 0.156 0.000 2.406 153 V HA 0.086 4.209 4.120 0.006 0.000 0.272 153 V C 1.525 177.774 176.094 0.259 0.000 1.043 153 V CA 0.323 62.726 62.300 0.171 0.000 0.915 153 V CB 0.805 32.711 31.823 0.139 0.000 0.988 153 V HN 0.535 nan 8.190 nan 0.000 0.466 154 E N 2.690 123.015 120.200 0.209 0.000 2.166 154 E HA 0.124 4.477 4.350 0.006 0.000 0.192 154 E C 0.479 177.269 176.600 0.315 0.000 0.967 154 E CA 0.898 57.443 56.400 0.241 0.000 0.840 154 E CB 0.392 30.178 29.700 0.143 0.000 0.795 154 E HN 0.817 nan 8.360 nan 0.000 0.470 155 Q N -2.035 117.886 119.800 0.201 0.000 2.615 155 Q HA 0.702 5.046 4.340 0.006 0.000 0.298 155 Q C -0.376 175.657 176.000 0.056 0.000 1.023 155 Q CA -0.677 55.238 55.803 0.186 0.000 0.768 155 Q CB 2.509 31.356 28.738 0.181 0.000 1.500 155 Q HN 0.155 nan 8.270 nan 0.000 0.441 156 G N 0.741 109.615 108.800 0.122 0.000 2.345 156 G HA2 0.019 3.982 3.960 0.006 0.000 0.285 156 G HA3 0.019 3.982 3.960 0.006 0.000 0.285 156 G C -1.798 173.209 174.900 0.178 0.000 1.297 156 G CA -0.991 44.151 45.100 0.071 0.000 0.875 156 G HN 0.442 nan 8.290 nan 0.000 0.506 157 N N 0.727 119.506 118.700 0.133 0.000 2.402 157 N HA 0.371 5.114 4.740 0.006 0.000 0.252 157 N C 1.312 177.023 175.510 0.335 0.000 1.118 157 N CA -0.542 52.608 53.050 0.165 0.000 0.945 157 N CB -0.104 38.436 38.487 0.089 0.000 1.147 157 N HN 0.294 nan 8.380 nan 0.000 0.495 158 F N 4.167 124.132 119.950 0.025 0.000 2.115 158 F HA -0.100 4.431 4.527 0.006 0.000 0.300 158 F C -0.395 175.455 175.800 0.083 0.000 1.092 158 F CA 0.750 58.781 58.000 0.051 0.000 1.245 158 F CB -1.903 37.143 39.000 0.076 0.000 0.995 158 F HN 0.522 nan 8.300 nan 0.000 0.481 159 P HA -0.207 nan 4.420 nan 0.000 0.216 159 P C 1.693 179.132 177.300 0.231 0.000 1.153 159 P CA 1.406 64.630 63.100 0.207 0.000 0.848 159 P CB -0.288 31.499 31.700 0.146 0.000 0.787 160 Y N 0.363 120.738 120.300 0.125 0.000 2.163 160 Y HA -0.159 4.394 4.550 0.005 0.000 0.288 160 Y C 2.035 178.068 175.900 0.221 0.000 1.136 160 Y CA 1.482 59.673 58.100 0.152 0.000 1.147 160 Y CB -1.090 37.412 38.460 0.071 0.000 0.987 160 Y HN -0.232 nan 8.280 nan 0.000 0.509 161 L N 0.176 121.463 121.223 0.107 0.000 2.083 161 L HA -0.261 4.083 4.340 0.006 0.000 0.209 161 L C 2.663 179.531 176.870 -0.005 0.000 1.083 161 L CA 1.866 56.680 54.840 -0.042 0.000 0.752 161 L CB -0.618 41.310 42.059 -0.220 0.000 0.899 161 L HN 0.336 nan 8.230 nan 0.000 0.433 162 Q N -0.619 119.222 119.800 0.069 0.000 2.119 162 Q HA -0.254 4.089 4.340 0.006 0.000 0.201 162 Q C 2.156 178.176 176.000 0.034 0.000 0.972 162 Q CA 1.708 57.549 55.803 0.063 0.000 0.847 162 Q CB -0.213 28.586 28.738 0.102 0.000 0.903 162 Q HN 0.556 nan 8.270 nan 0.000 0.433 163 W N 0.252 121.478 121.300 -0.123 0.000 2.358 163 W HA -0.193 4.470 4.660 0.004 0.000 0.303 163 W C 1.700 178.100 176.519 -0.199 0.000 1.208 163 W CA 1.495 58.750 57.345 -0.150 0.000 1.274 163 W CB -0.459 28.897 29.460 -0.173 0.000 1.138 163 W HN -0.066 nan 8.180 nan 0.000 0.515 164 V N 1.598 121.267 119.914 -0.408 0.000 2.324 164 V HA -0.348 3.776 4.120 0.006 0.000 0.250 164 V C 2.635 178.457 176.094 -0.453 0.000 1.060 164 V CA 2.472 64.411 62.300 -0.603 0.000 1.042 164 V CB -1.051 30.564 31.823 -0.348 0.000 0.650 164 V HN 0.286 nan 8.190 nan 0.000 0.450 165 R N -0.412 119.929 120.500 -0.266 0.000 2.066 165 R HA -0.166 4.177 4.340 0.006 0.000 0.232 165 R C 2.428 178.599 176.300 -0.216 0.000 1.131 165 R CA 1.683 57.672 56.100 -0.185 0.000 0.955 165 R CB -0.190 30.057 30.300 -0.090 0.000 0.851 165 R HN 0.599 nan 8.270 nan 0.000 0.432 166 Q N -0.301 119.364 119.800 -0.226 0.000 2.084 166 Q HA -0.116 4.228 4.340 0.006 0.000 0.202 166 Q C 2.032 177.871 176.000 -0.267 0.000 0.978 166 Q CA 1.551 57.238 55.803 -0.194 0.000 0.844 166 Q CB 0.060 28.725 28.738 -0.123 0.000 0.898 166 Q HN 0.192 nan 8.270 nan 0.000 0.426 167 V N 1.125 120.752 119.914 -0.479 0.000 3.141 167 V HA -0.100 4.024 4.120 0.006 0.000 0.265 167 V C 1.180 177.065 176.094 -0.347 0.000 1.126 167 V CA 1.442 63.447 62.300 -0.491 0.000 1.141 167 V CB -0.631 30.628 31.823 -0.941 0.000 0.743 167 V HN 0.498 nan 8.190 nan 0.000 0.492 168 T N 0.000 114.371 114.554 -0.305 0.000 3.816 168 T HA 0.000 4.354 4.350 0.006 0.000 0.228 168 T CA 0.000 61.970 62.100 -0.217 0.000 1.349 168 T CB 0.000 68.739 68.868 -0.215 0.000 0.612 168 T HN 0.000 nan 8.240 nan 0.000 0.658