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_B 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 3.981 3.960 0.035 0.000 0.244 62 G C 0.000 174.674 174.900 -0.377 0.000 0.946 62 G CA 0.000 44.959 45.100 -0.235 0.000 0.502 63 Y N 2.654 122.381 120.300 -0.954 0.000 2.526 63 Y HA 0.423 4.990 4.550 0.028 0.000 0.330 63 Y C 0.245 175.956 175.900 -0.315 0.000 1.156 63 Y CA -0.106 57.620 58.100 -0.623 0.000 1.419 63 Y CB 1.156 39.158 38.460 -0.762 0.000 1.250 63 Y HN 0.305 nan 8.280 nan 0.000 0.540 64 V N 10.160 129.566 119.914 -0.847 0.000 2.389 64 V HA 0.200 4.342 4.120 0.035 0.000 0.264 64 V C -2.032 173.452 176.094 -1.017 0.000 1.049 64 V CA -1.987 59.913 62.300 -0.667 0.000 0.932 64 V CB 0.561 32.143 31.823 -0.401 0.000 1.011 64 V HN 0.756 nan 8.190 nan 0.000 0.475 65 P HA 0.080 nan 4.420 nan 0.000 0.260 65 P C 1.009 178.174 177.300 -0.226 0.000 1.172 65 P CA 1.578 64.492 63.100 -0.309 0.000 0.760 65 P CB 0.353 32.003 31.700 -0.082 0.000 0.773 66 G N 2.818 111.583 108.800 -0.059 0.000 2.179 66 G HA2 -0.315 3.666 3.960 0.035 0.000 0.260 66 G HA3 -0.315 3.666 3.960 0.035 0.000 0.260 66 G C 1.176 176.069 174.900 -0.011 0.000 0.977 66 G CA 0.552 45.661 45.100 0.015 0.000 0.641 66 G HN 0.587 nan 8.290 nan 0.000 0.533 67 S N -1.438 114.194 115.700 -0.113 0.000 2.489 67 S HA 0.452 4.943 4.470 0.035 0.000 0.228 67 S C 0.872 175.512 174.600 0.066 0.000 0.995 67 S CA 0.944 59.106 58.200 -0.065 0.000 0.934 67 S CB 0.543 63.643 63.200 -0.167 0.000 0.771 67 S HN 0.909 nan 8.310 nan 0.000 0.522 68 V N 1.353 121.393 119.914 0.210 0.000 2.628 68 V HA 0.648 4.790 4.120 0.035 0.000 0.306 68 V C -0.220 175.961 176.094 0.145 0.000 1.045 68 V CA -0.561 61.843 62.300 0.174 0.000 0.905 68 V CB 1.916 33.863 31.823 0.206 0.000 0.997 68 V HN 0.334 nan 8.190 nan 0.000 0.436 69 S N 1.810 117.562 115.700 0.086 0.000 2.599 69 S HA 0.859 5.350 4.470 0.035 0.000 0.294 69 S C -0.434 174.200 174.600 0.057 0.000 1.094 69 S CA -0.468 57.780 58.200 0.079 0.000 0.931 69 S CB 1.951 65.187 63.200 0.061 0.000 1.093 69 S HN 1.052 nan 8.310 nan 0.000 0.488 70 A N 1.215 124.071 122.820 0.060 0.000 2.287 70 A HA 0.809 5.150 4.320 0.035 0.000 0.317 70 A C -0.326 177.243 177.584 -0.025 0.000 1.220 70 A CA -0.634 51.397 52.037 -0.009 0.000 0.835 70 A CB 0.479 19.491 19.000 0.021 0.000 1.180 70 A HN 0.969 nan 8.150 nan 0.000 0.500 71 A N 2.201 124.949 122.820 -0.120 0.000 2.330 71 A HA 0.806 5.147 4.320 0.035 0.000 0.327 71 A C -1.053 176.404 177.584 -0.211 0.000 1.155 71 A CA -0.378 51.628 52.037 -0.052 0.000 0.803 71 A CB 0.382 19.379 19.000 -0.006 0.000 1.208 71 A HN 0.662 nan 8.150 nan 0.000 0.477 72 F N 1.719 121.688 119.950 0.033 0.000 2.427 72 F HA 0.565 5.115 4.527 0.037 0.000 0.346 72 F C 0.084 175.897 175.800 0.023 0.000 1.120 72 F CA -0.369 57.650 58.000 0.031 0.000 1.033 72 F CB 2.211 41.228 39.000 0.029 0.000 1.126 72 F HN 0.291 nan 8.300 nan 0.000 0.462 73 V N 2.063 122.074 119.914 0.162 0.000 2.735 73 V HA 0.527 4.668 4.120 0.035 0.000 0.310 73 V C -0.432 175.739 176.094 0.129 0.000 1.061 73 V CA -0.770 61.593 62.300 0.104 0.000 0.913 73 V CB 2.322 34.185 31.823 0.066 0.000 1.005 73 V HN 0.741 nan 8.190 nan 0.000 0.428 74 T N 2.970 117.596 114.554 0.120 0.000 2.797 74 T HA 0.528 4.899 4.350 0.035 0.000 0.279 74 T C -0.465 174.378 174.700 0.238 0.000 0.991 74 T CA -0.235 61.962 62.100 0.163 0.000 0.979 74 T CB 0.996 69.956 68.868 0.153 0.000 0.943 74 T HN 0.748 nan 8.240 nan 0.000 0.444 75 C N 4.831 124.229 119.300 0.164 0.000 2.667 75 C HA 0.524 5.006 4.460 0.035 0.000 0.323 75 C C -0.973 174.035 174.990 0.030 0.000 1.214 75 C CA -1.612 57.419 59.018 0.021 0.000 1.721 75 C CB 2.281 29.985 27.740 -0.059 0.000 2.275 75 C HN 0.626 nan 8.230 nan 0.000 0.491 76 P HA -0.095 nan 4.420 nan 0.000 0.217 76 P C -0.256 177.063 177.300 0.031 0.000 1.151 76 P CA 1.632 64.785 63.100 0.087 0.000 0.828 76 P CB 0.093 31.819 31.700 0.042 0.000 0.788 77 N N -2.497 116.183 118.700 -0.033 0.000 2.825 77 N HA 0.099 4.860 4.740 0.035 0.000 0.253 77 N C 0.551 176.044 175.510 -0.030 0.000 1.426 77 N CA -0.853 52.186 53.050 -0.018 0.000 0.851 77 N CB 0.460 38.934 38.487 -0.021 0.000 1.470 77 N HN -0.301 nan 8.380 nan 0.000 0.517 78 E N 0.115 120.307 120.200 -0.013 0.000 2.118 78 E HA -0.276 4.095 4.350 0.035 0.000 0.195 78 E C 1.339 177.925 176.600 -0.023 0.000 0.992 78 E CA 1.330 57.723 56.400 -0.011 0.000 0.804 78 E CB 0.084 29.783 29.700 -0.001 0.000 0.741 78 E HN 0.598 nan 8.360 nan 0.000 0.458 79 K N 0.156 120.538 120.400 -0.030 0.000 2.009 79 K HA -0.162 4.179 4.320 0.035 0.000 0.210 79 K C 2.024 178.591 176.600 -0.056 0.000 1.049 79 K CA 1.704 57.969 56.287 -0.036 0.000 0.929 79 K CB -0.094 32.384 32.500 -0.037 0.000 0.714 79 K HN 0.058 nan 8.250 nan 0.000 0.440 80 V N 1.432 121.292 119.914 -0.090 0.000 2.295 80 V HA -0.239 3.902 4.120 0.035 0.000 0.246 80 V C 2.534 178.558 176.094 -0.116 0.000 1.049 80 V CA 1.941 64.157 62.300 -0.141 0.000 1.024 80 V CB -0.787 30.889 31.823 -0.246 0.000 0.648 80 V HN 0.544 nan 8.190 nan 0.000 0.447 81 A N -0.292 122.478 122.820 -0.084 0.000 1.883 81 A HA -0.286 4.055 4.320 0.035 0.000 0.217 81 A C 2.312 179.887 177.584 -0.014 0.000 1.186 81 A CA 2.243 54.257 52.037 -0.039 0.000 0.624 81 A CB -0.497 18.496 19.000 -0.012 0.000 0.822 81 A HN 0.535 nan 8.150 nan 0.000 0.444 82 K N -0.493 119.899 120.400 -0.013 0.000 2.097 82 K HA -0.147 4.195 4.320 0.035 0.000 0.206 82 K C 2.009 178.613 176.600 0.006 0.000 1.049 82 K CA 1.544 57.831 56.287 0.001 0.000 0.933 82 K CB -0.178 32.322 32.500 -0.001 0.000 0.717 82 K HN 0.658 nan 8.250 nan 0.000 0.442 83 E N 0.672 120.867 120.200 -0.008 0.000 2.051 83 E HA -0.173 4.198 4.350 0.035 0.000 0.192 83 E C 2.080 178.700 176.600 0.033 0.000 0.991 83 E CA 1.082 57.484 56.400 0.003 0.000 0.799 83 E CB -0.132 29.554 29.700 -0.023 0.000 0.748 83 E HN 0.292 nan 8.360 nan 0.000 0.449 84 I N 1.286 121.866 120.570 0.018 0.000 2.252 84 I HA -0.230 3.961 4.170 0.035 0.000 0.245 84 I C 2.627 178.811 176.117 0.111 0.000 1.102 84 I CA 0.856 62.198 61.300 0.071 0.000 1.385 84 I CB -0.355 37.658 38.000 0.022 0.000 1.064 84 I HN 0.060 nan 8.210 nan 0.000 0.414 85 A N 1.111 123.968 122.820 0.062 0.000 1.902 85 A HA -0.211 4.130 4.320 0.035 0.000 0.217 85 A C 2.400 180.015 177.584 0.051 0.000 1.181 85 A CA 1.593 53.663 52.037 0.055 0.000 0.623 85 A CB -0.563 18.458 19.000 0.036 0.000 0.818 85 A HN 0.329 nan 8.150 nan 0.000 0.443 86 R N -0.578 119.949 120.500 0.046 0.000 2.075 86 R HA -0.004 4.357 4.340 0.035 0.000 0.232 86 R C 2.521 178.841 176.300 0.034 0.000 1.126 86 R CA 1.127 57.248 56.100 0.035 0.000 0.963 86 R CB -0.480 29.837 30.300 0.029 0.000 0.858 86 R HN 0.499 nan 8.270 nan 0.000 0.435 87 A N 0.865 123.729 122.820 0.073 0.000 1.877 87 A HA -0.128 4.213 4.320 0.035 0.000 0.216 87 A C 2.375 179.933 177.584 -0.043 0.000 1.186 87 A CA 1.446 53.525 52.037 0.071 0.000 0.620 87 A CB -0.704 18.459 19.000 0.271 0.000 0.822 87 A HN 0.116 nan 8.150 nan 0.000 0.443 88 V N -0.372 119.564 119.914 0.037 0.000 2.332 88 V HA -0.245 3.896 4.120 0.035 0.000 0.248 88 V C 2.532 178.574 176.094 -0.086 0.000 1.055 88 V CA 2.152 64.426 62.300 -0.044 0.000 1.038 88 V CB -0.559 31.306 31.823 0.070 0.000 0.651 88 V HN 0.391 nan 8.190 nan 0.000 0.450 89 V N -0.802 119.087 119.914 -0.042 0.000 2.591 89 V HA -0.167 3.974 4.120 0.035 0.000 0.249 89 V C 2.303 178.357 176.094 -0.067 0.000 1.053 89 V CA 1.740 64.010 62.300 -0.049 0.000 1.068 89 V CB -0.322 31.497 31.823 -0.006 0.000 0.689 89 V HN 0.588 nan 8.190 nan 0.000 0.462 90 E N 0.460 120.622 120.200 -0.062 0.000 2.047 90 E HA -0.194 4.178 4.350 0.035 0.000 0.191 90 E C 1.981 178.517 176.600 -0.107 0.000 0.987 90 E CA 1.052 57.413 56.400 -0.066 0.000 0.799 90 E CB 0.015 29.686 29.700 -0.047 0.000 0.752 90 E HN 0.480 nan 8.360 nan 0.000 0.449 91 K N 0.080 120.379 120.400 -0.169 0.000 2.525 91 K HA 0.060 4.401 4.320 0.035 0.000 0.192 91 K C -0.066 176.420 176.600 -0.189 0.000 1.029 91 K CA 0.108 56.262 56.287 -0.221 0.000 1.029 91 K CB 0.144 32.400 32.500 -0.407 0.000 0.814 91 K HN 0.092 nan 8.250 nan 0.000 0.503 92 R N -0.208 120.199 120.500 -0.155 0.000 3.641 92 R HA -0.192 4.170 4.340 0.035 0.000 0.286 92 R C 0.572 176.784 176.300 -0.148 0.000 1.153 92 R CA 0.282 56.294 56.100 -0.147 0.000 0.775 92 R CB -2.279 27.939 30.300 -0.136 0.000 1.215 92 R HN 0.250 nan 8.270 nan 0.000 0.474 93 L N -0.728 120.404 121.223 -0.151 0.000 2.446 93 L HA 0.211 4.573 4.340 0.035 0.000 0.219 93 L C 1.011 177.826 176.870 -0.092 0.000 1.116 93 L CA 0.826 55.593 54.840 -0.120 0.000 0.844 93 L CB 0.287 42.271 42.059 -0.125 0.000 0.970 93 L HN 0.363 nan 8.230 nan 0.000 0.457 94 A N -1.594 121.165 122.820 -0.101 0.000 2.587 94 A HA 0.730 5.071 4.320 0.035 0.000 0.293 94 A C 0.179 177.687 177.584 -0.126 0.000 1.087 94 A CA 0.084 52.067 52.037 -0.091 0.000 0.692 94 A CB 1.205 20.179 19.000 -0.043 0.000 1.291 94 A HN -0.040 nan 8.150 nan 0.000 0.407 95 A N -0.447 122.282 122.820 -0.152 0.000 1.997 95 A HA 0.467 4.809 4.320 0.035 0.000 0.212 95 A C 0.925 178.524 177.584 0.025 0.000 1.178 95 A CA 1.241 53.142 52.037 -0.226 0.000 0.698 95 A CB -0.562 18.160 19.000 -0.463 0.000 0.842 95 A HN 2.089 nan 8.150 nan 0.000 0.458 96 C N -1.538 117.810 119.300 0.080 0.000 3.170 96 C HA 0.658 5.139 4.460 0.035 0.000 0.319 96 C C -1.761 173.278 174.990 0.083 0.000 1.260 96 C CA -0.561 58.550 59.018 0.154 0.000 1.374 96 C CB 1.097 29.013 27.740 0.293 0.000 1.739 96 C HN 0.323 nan 8.230 nan 0.000 0.479 97 V N 5.305 125.261 119.914 0.069 0.000 2.686 97 V HA 0.542 4.684 4.120 0.035 0.000 0.306 97 V C -0.912 175.198 176.094 0.028 0.000 1.065 97 V CA -0.460 61.858 62.300 0.030 0.000 0.894 97 V CB 2.072 33.910 31.823 0.026 0.000 1.004 97 V HN 0.853 nan 8.190 nan 0.000 0.424 98 N N 3.737 122.438 118.700 0.003 0.000 2.417 98 N HA 0.582 5.344 4.740 0.035 0.000 0.274 98 N C -1.186 174.330 175.510 0.010 0.000 0.987 98 N CA -0.476 52.579 53.050 0.008 0.000 0.912 98 N CB 2.201 40.688 38.487 -0.000 0.000 1.177 98 N HN 0.378 nan 8.380 nan 0.000 0.490 99 L N 3.069 124.305 121.223 0.022 0.000 2.282 99 L HA 0.528 4.889 4.340 0.035 0.000 0.288 99 L C 0.090 176.982 176.870 0.038 0.000 1.033 99 L CA -0.277 54.581 54.840 0.030 0.000 0.807 99 L CB 0.946 43.021 42.059 0.025 0.000 1.209 99 L HN 0.409 nan 8.230 nan 0.000 0.423 100 I N 6.446 127.047 120.570 0.052 0.000 2.354 100 I HA 0.356 4.547 4.170 0.035 0.000 0.286 100 I C -2.049 174.099 176.117 0.052 0.000 1.007 100 I CA -1.639 59.695 61.300 0.056 0.000 1.167 100 I CB 1.647 39.695 38.000 0.080 0.000 1.320 100 I HN 0.439 nan 8.210 nan 0.000 0.458 101 P HA 0.084 nan 4.420 nan 0.000 0.282 101 P C -0.661 176.661 177.300 0.037 0.000 1.287 101 P CA -0.141 62.980 63.100 0.035 0.000 0.792 101 P CB 0.641 32.357 31.700 0.026 0.000 1.163 102 Q N -1.528 118.292 119.800 0.034 0.000 2.439 102 Q HA -0.180 4.182 4.340 0.035 0.000 0.325 102 Q C -0.432 175.591 176.000 0.038 0.000 1.372 102 Q CA 0.850 56.673 55.803 0.033 0.000 0.909 102 Q CB -2.118 26.636 28.738 0.026 0.000 1.167 102 Q HN 0.387 nan 8.270 nan 0.000 0.418 103 I N -0.041 120.558 120.570 0.047 0.000 2.488 103 I HA 0.245 4.436 4.170 0.035 0.000 0.299 103 I C 0.762 176.912 176.117 0.053 0.000 0.984 103 I CA 0.111 61.443 61.300 0.052 0.000 1.250 103 I CB 1.778 39.817 38.000 0.064 0.000 1.389 103 I HN -0.073 nan 8.210 nan 0.000 0.488 104 T N 4.267 118.852 114.554 0.050 0.000 2.770 104 T HA 0.445 4.816 4.350 0.035 0.000 0.283 104 T C -0.289 174.452 174.700 0.069 0.000 0.988 104 T CA -0.586 61.547 62.100 0.054 0.000 0.957 104 T CB 0.792 69.683 68.868 0.039 0.000 0.930 104 T HN 0.481 nan 8.240 nan 0.000 0.443 105 S N 3.070 118.829 115.700 0.099 0.000 2.489 105 S HA 0.632 5.124 4.470 0.035 0.000 0.291 105 S C -0.284 174.434 174.600 0.196 0.000 1.151 105 S CA -0.709 57.577 58.200 0.144 0.000 1.082 105 S CB 0.616 63.906 63.200 0.150 0.000 1.019 105 S HN 0.554 nan 8.310 nan 0.000 0.492 106 I N 4.273 124.957 120.570 0.189 0.000 2.439 106 I HA 0.467 4.658 4.170 0.035 0.000 0.285 106 I C -1.159 175.075 176.117 0.196 0.000 1.021 106 I CA -0.745 60.621 61.300 0.111 0.000 1.091 106 I CB 1.101 39.125 38.000 0.041 0.000 1.242 106 I HN 0.742 nan 8.210 nan 0.000 0.439 107 Y N 3.175 123.484 120.300 0.014 0.000 2.689 107 Y HA 0.720 5.292 4.550 0.036 0.000 0.333 107 Y C -0.814 175.126 175.900 0.067 0.000 1.190 107 Y CA -1.574 56.546 58.100 0.033 0.000 1.063 107 Y CB 0.707 39.184 38.460 0.029 0.000 1.294 107 Y HN 0.357 nan 8.280 nan 0.000 0.466 108 E N 1.249 121.560 120.200 0.185 0.000 2.319 108 E HA 0.328 4.699 4.350 0.035 0.000 0.268 108 E C -1.843 174.948 176.600 0.319 0.000 1.050 108 E CA -0.517 55.956 56.400 0.121 0.000 0.878 108 E CB 0.985 30.747 29.700 0.102 0.000 1.066 108 E HN 0.712 nan 8.360 nan 0.000 0.406 109 W N 5.355 126.640 121.300 -0.024 0.000 3.268 109 W HA 0.189 4.870 4.660 0.035 0.000 0.330 109 W C -0.970 175.546 176.519 -0.006 0.000 1.074 109 W CA -0.602 56.759 57.345 0.027 0.000 1.263 109 W CB 0.614 30.087 29.460 0.020 0.000 1.250 109 W HN 0.657 nan 8.180 nan 0.000 0.425 110 K N 3.791 123.909 120.400 -0.470 0.000 3.148 110 K HA -0.231 4.110 4.320 0.035 0.000 0.267 110 K C 0.914 177.421 176.600 -0.155 0.000 0.996 110 K CA 1.309 57.366 56.287 -0.383 0.000 0.737 110 K CB -1.536 30.684 32.500 -0.467 0.000 1.308 110 K HN 1.107 nan 8.250 nan 0.000 0.470 111 G N -0.721 108.023 108.800 -0.094 0.000 2.304 111 G HA2 -0.370 3.611 3.960 0.035 0.000 0.252 111 G HA3 -0.370 3.611 3.960 0.035 0.000 0.252 111 G C 0.074 174.962 174.900 -0.020 0.000 1.014 111 G CA 1.019 46.090 45.100 -0.047 0.000 0.619 111 G HN 0.307 nan 8.290 nan 0.000 0.525 112 K N 0.432 120.829 120.400 -0.005 0.000 2.110 112 K HA 0.725 5.067 4.320 0.035 0.000 0.263 112 K C 0.600 177.194 176.600 -0.011 0.000 0.975 112 K CA -0.641 55.648 56.287 0.003 0.000 0.895 112 K CB 1.336 33.848 32.500 0.020 0.000 1.060 112 K HN 0.281 nan 8.250 nan 0.000 0.448 113 I N 1.859 122.403 120.570 -0.043 0.000 2.441 113 I HA 0.122 4.313 4.170 0.035 0.000 0.287 113 I C 0.388 176.408 176.117 -0.161 0.000 1.049 113 I CA 0.031 61.273 61.300 -0.096 0.000 1.381 113 I CB 0.902 38.863 38.000 -0.065 0.000 1.409 113 I HN 0.544 nan 8.210 nan 0.000 0.523 114 E N 5.315 125.309 120.200 -0.343 0.000 2.336 114 E HA 0.468 4.839 4.350 0.035 0.000 0.267 114 E C -1.305 175.070 176.600 -0.376 0.000 0.906 114 E CA -0.694 55.461 56.400 -0.408 0.000 0.781 114 E CB 1.856 31.177 29.700 -0.632 0.000 1.261 114 E HN 0.517 nan 8.360 nan 0.000 0.436 115 E N 1.756 121.838 120.200 -0.197 0.000 2.241 115 E HA 0.296 4.667 4.350 0.035 0.000 0.263 115 E C -1.670 174.927 176.600 -0.005 0.000 0.882 115 E CA -0.537 55.821 56.400 -0.070 0.000 0.769 115 E CB 1.841 31.517 29.700 -0.040 0.000 1.185 115 E HN 0.378 nan 8.360 nan 0.000 0.415 116 D N 0.663 121.111 120.400 0.080 0.000 2.419 116 D HA 0.263 4.925 4.640 0.035 0.000 0.234 116 D C -0.961 175.386 176.300 0.077 0.000 1.014 116 D CA -0.521 53.530 54.000 0.086 0.000 0.919 116 D CB 1.853 42.733 40.800 0.133 0.000 1.366 116 D HN 0.151 nan 8.370 nan 0.000 0.490 117 S N 0.617 116.354 115.700 0.062 0.000 2.457 117 S HA 0.445 4.936 4.470 0.035 0.000 0.289 117 S C -0.750 173.894 174.600 0.073 0.000 1.163 117 S CA -0.336 57.897 58.200 0.056 0.000 1.078 117 S CB 0.300 63.523 63.200 0.040 0.000 0.987 117 S HN 0.372 nan 8.310 nan 0.000 0.482 118 E N 2.030 122.275 120.200 0.075 0.000 2.442 118 E HA 0.562 4.933 4.350 0.035 0.000 0.271 118 E C -1.584 175.060 176.600 0.072 0.000 1.002 118 E CA -1.025 55.429 56.400 0.089 0.000 0.864 118 E CB 1.842 31.615 29.700 0.122 0.000 1.573 118 E HN 0.415 nan 8.360 nan 0.000 0.456 119 V N 1.649 121.609 119.914 0.075 0.000 2.588 119 V HA 0.355 4.496 4.120 0.035 0.000 0.304 119 V C -1.064 175.081 176.094 0.086 0.000 1.042 119 V CA -0.772 61.567 62.300 0.065 0.000 0.877 119 V CB 1.700 33.547 31.823 0.040 0.000 0.996 119 V HN 0.412 nan 8.190 nan 0.000 0.425 120 L N 5.726 127.006 121.223 0.095 0.000 2.307 120 L HA 0.697 5.058 4.340 0.035 0.000 0.284 120 L C -0.374 176.564 176.870 0.114 0.000 1.023 120 L CA 0.034 54.953 54.840 0.131 0.000 0.810 120 L CB 1.444 43.602 42.059 0.164 0.000 1.231 120 L HN 0.650 nan 8.230 nan 0.000 0.423 121 M N 6.045 125.708 119.600 0.106 0.000 2.294 121 M HA 0.458 4.959 4.480 0.035 0.000 0.335 121 M C -0.732 175.528 176.300 -0.068 0.000 1.079 121 M CA -0.286 55.035 55.300 0.035 0.000 0.982 121 M CB 1.945 34.564 32.600 0.032 0.000 1.651 121 M HN 0.600 nan 8.290 nan 0.000 0.437 122 M N 4.876 124.379 119.600 -0.162 0.000 2.114 122 M HA 0.564 5.065 4.480 0.035 0.000 0.332 122 M C -1.651 174.508 176.300 -0.235 0.000 1.014 122 M CA -0.332 54.708 55.300 -0.433 0.000 0.956 122 M CB 0.787 33.142 32.600 -0.408 0.000 1.551 122 M HN 0.655 nan 8.290 nan 0.000 0.427 123 I N 4.637 125.068 120.570 -0.232 0.000 2.378 123 I HA 0.403 4.594 4.170 0.035 0.000 0.291 123 I C -0.718 175.355 176.117 -0.074 0.000 0.992 123 I CA -0.968 60.272 61.300 -0.099 0.000 1.154 123 I CB 1.775 39.742 38.000 -0.054 0.000 1.315 123 I HN 0.547 nan 8.210 nan 0.000 0.448 124 K N 3.582 123.975 120.400 -0.012 0.000 2.206 124 K HA 0.738 5.080 4.320 0.035 0.000 0.264 124 K C -0.393 176.196 176.600 -0.019 0.000 0.967 124 K CA -0.419 55.878 56.287 0.017 0.000 0.844 124 K CB 1.956 34.525 32.500 0.114 0.000 1.099 124 K HN 0.615 nan 8.250 nan 0.000 0.441 125 T N 0.589 115.128 114.554 -0.026 0.000 2.700 125 T HA 0.192 4.563 4.350 0.035 0.000 0.307 125 T C -1.428 173.251 174.700 -0.036 0.000 1.580 125 T CA -0.779 61.286 62.100 -0.058 0.000 0.992 125 T CB 0.770 69.606 68.868 -0.053 0.000 1.577 125 T HN 0.546 nan 8.240 nan 0.000 0.496 126 Q N 1.244 121.011 119.800 -0.054 0.000 2.330 126 Q HA 0.225 4.587 4.340 0.035 0.000 0.279 126 Q C 1.115 177.108 176.000 -0.012 0.000 1.024 126 Q CA 0.002 55.787 55.803 -0.030 0.000 0.900 126 Q CB 0.823 29.530 28.738 -0.051 0.000 1.221 126 Q HN 0.672 nan 8.270 nan 0.000 0.396 127 S N 0.934 116.638 115.700 0.006 0.000 2.400 127 S HA -0.186 4.306 4.470 0.035 0.000 0.232 127 S C 1.876 176.475 174.600 -0.003 0.000 1.025 127 S CA 1.482 59.688 58.200 0.010 0.000 0.993 127 S CB -0.124 63.085 63.200 0.014 0.000 0.808 127 S HN 0.813 nan 8.310 nan 0.000 0.478 128 S N 1.491 117.182 115.700 -0.015 0.000 2.442 128 S HA 0.073 4.565 4.470 0.035 0.000 0.236 128 S C 1.475 176.064 174.600 -0.018 0.000 1.007 128 S CA 0.665 58.855 58.200 -0.018 0.000 0.965 128 S CB -0.477 62.706 63.200 -0.027 0.000 0.773 128 S HN 0.457 nan 8.310 nan 0.000 0.504 129 L N 0.901 122.111 121.223 -0.021 0.000 2.592 129 L HA 0.211 4.572 4.340 0.035 0.000 0.227 129 L C 2.065 178.931 176.870 -0.007 0.000 1.127 129 L CA -0.058 54.769 54.840 -0.023 0.000 0.884 129 L CB -0.159 41.874 42.059 -0.042 0.000 1.065 129 L HN 0.180 nan 8.230 nan 0.000 0.457 130 V N 0.960 120.876 119.914 0.002 0.000 2.332 130 V HA -0.182 3.959 4.120 0.035 0.000 0.248 130 V C -0.159 175.948 176.094 0.022 0.000 1.055 130 V CA 2.032 64.341 62.300 0.015 0.000 1.038 130 V CB -1.237 30.598 31.823 0.021 0.000 0.651 130 V HN 0.361 nan 8.190 nan 0.000 0.450 131 P HA -0.132 nan 4.420 nan 0.000 0.215 131 P C 1.749 179.068 177.300 0.031 0.000 1.157 131 P CA 1.982 65.094 63.100 0.021 0.000 0.863 131 P CB -0.160 31.548 31.700 0.014 0.000 0.787 132 A N -0.566 122.269 122.820 0.025 0.000 1.902 132 A HA -0.184 4.157 4.320 0.035 0.000 0.217 132 A C 2.153 179.782 177.584 0.075 0.000 1.181 132 A CA 1.572 53.631 52.037 0.037 0.000 0.623 132 A CB -1.720 17.284 19.000 0.006 0.000 0.818 132 A HN 0.174 nan 8.150 nan 0.000 0.443 133 L N -0.268 120.990 121.223 0.060 0.000 2.046 133 L HA -0.117 4.244 4.340 0.035 0.000 0.208 133 L C 2.380 179.326 176.870 0.127 0.000 1.077 133 L CA 2.860 57.759 54.840 0.099 0.000 0.747 133 L CB -0.992 41.099 42.059 0.054 0.000 0.896 133 L HN 0.345 nan 8.230 nan 0.000 0.432 134 T N -0.457 114.142 114.554 0.076 0.000 2.777 134 T HA -0.146 4.225 4.350 0.035 0.000 0.266 134 T C 1.502 176.235 174.700 0.055 0.000 1.040 134 T CA 1.454 63.586 62.100 0.053 0.000 1.141 134 T CB -0.379 68.509 68.868 0.033 0.000 0.868 134 T HN 0.411 nan 8.240 nan 0.000 0.444 135 D N 0.574 121.017 120.400 0.071 0.000 2.123 135 D HA -0.067 4.594 4.640 0.035 0.000 0.196 135 D C 1.742 178.095 176.300 0.090 0.000 0.992 135 D CA 0.840 54.880 54.000 0.067 0.000 0.833 135 D CB -0.439 40.404 40.800 0.071 0.000 0.954 135 D HN 0.315 nan 8.370 nan 0.000 0.455 136 F N 1.590 121.542 119.950 0.003 0.000 2.102 136 F HA -0.190 4.359 4.527 0.037 0.000 0.298 136 F C 2.239 178.048 175.800 0.016 0.000 1.105 136 F CA 0.914 58.917 58.000 0.006 0.000 1.239 136 F CB -0.421 38.579 39.000 -0.001 0.000 0.991 136 F HN -0.229 nan 8.300 nan 0.000 0.474 137 V N 1.854 121.739 119.914 -0.048 0.000 2.392 137 V HA -0.321 3.820 4.120 0.035 0.000 0.249 137 V C 2.502 178.521 176.094 -0.124 0.000 1.059 137 V CA 2.362 64.592 62.300 -0.115 0.000 1.051 137 V CB -0.969 30.864 31.823 0.016 0.000 0.658 137 V HN 0.475 nan 8.190 nan 0.000 0.455 138 R N 0.962 121.410 120.500 -0.087 0.000 2.236 138 R HA -0.054 4.307 4.340 0.035 0.000 0.208 138 R C 2.192 178.448 176.300 -0.074 0.000 1.036 138 R CA 1.346 57.412 56.100 -0.056 0.000 1.001 138 R CB -0.533 29.748 30.300 -0.032 0.000 0.896 138 R HN 0.568 nan 8.270 nan 0.000 0.464 139 S N 0.530 116.139 115.700 -0.152 0.000 2.414 139 S HA -0.072 4.420 4.470 0.035 0.000 0.227 139 S C 1.820 176.303 174.600 -0.195 0.000 1.022 139 S CA 0.638 58.748 58.200 -0.151 0.000 0.958 139 S CB 0.114 63.224 63.200 -0.149 0.000 0.797 139 S HN 0.335 nan 8.310 nan 0.000 0.493 140 V N -2.512 117.214 119.914 -0.313 0.000 3.528 140 V HA 0.405 4.546 4.120 0.035 0.000 0.294 140 V C 0.638 176.617 176.094 -0.192 0.000 1.404 140 V CA -0.536 61.601 62.300 -0.271 0.000 1.065 140 V CB -0.938 30.640 31.823 -0.408 0.000 0.904 140 V HN 0.516 nan 8.190 nan 0.000 0.435 141 H N 3.368 122.303 119.070 -0.226 0.000 2.722 141 H HA 0.303 4.880 4.556 0.035 0.000 0.328 141 H C -1.356 173.870 175.328 -0.170 0.000 1.067 141 H CA -0.871 55.050 56.048 -0.212 0.000 1.447 141 H CB 2.279 31.927 29.762 -0.189 0.000 1.469 141 H HN 0.199 nan 8.280 nan 0.000 0.544 142 P HA -0.145 nan 4.420 nan 0.000 0.218 142 P C 0.034 177.403 177.300 0.114 0.000 1.149 142 P CA 0.927 63.943 63.100 -0.139 0.000 0.817 142 P CB 0.171 31.718 31.700 -0.254 0.000 0.785 143 Y N 1.650 122.076 120.300 0.209 0.000 2.457 143 Y HA -0.000 4.571 4.550 0.036 0.000 0.341 143 Y C 2.242 178.190 175.900 0.080 0.000 1.240 143 Y CA -1.217 56.962 58.100 0.133 0.000 1.437 143 Y CB -0.172 38.367 38.460 0.131 0.000 1.328 143 Y HN 0.118 nan 8.280 nan 0.000 0.588 144 E N -0.179 120.151 120.200 0.216 0.000 2.047 144 E HA -0.016 4.355 4.350 0.035 0.000 0.191 144 E C -0.471 176.195 176.600 0.110 0.000 0.987 144 E CA 1.214 57.697 56.400 0.137 0.000 0.799 144 E CB -0.078 29.703 29.700 0.135 0.000 0.752 144 E HN 0.210 nan 8.360 nan 0.000 0.449 145 V N 1.724 121.700 119.914 0.104 0.000 2.305 145 V HA 0.460 4.601 4.120 0.035 0.000 0.275 145 V C -0.196 175.910 176.094 0.020 0.000 1.020 145 V CA -0.603 61.728 62.300 0.052 0.000 0.811 145 V CB 0.968 32.823 31.823 0.052 0.000 1.031 145 V HN 0.401 nan 8.190 nan 0.000 0.439 146 A N 3.391 126.179 122.820 -0.053 0.000 2.440 146 A HA 0.373 4.714 4.320 0.035 0.000 0.251 146 A C 0.427 177.922 177.584 -0.149 0.000 1.089 146 A CA -0.128 51.764 52.037 -0.240 0.000 0.779 146 A CB 0.235 18.898 19.000 -0.563 0.000 1.022 146 A HN 0.855 nan 8.150 nan 0.000 0.492 147 E N 2.174 122.303 120.200 -0.118 0.000 2.265 147 E HA 0.382 4.753 4.350 0.035 0.000 0.272 147 E C -1.344 175.235 176.600 -0.034 0.000 1.067 147 E CA -0.049 56.322 56.400 -0.049 0.000 0.900 147 E CB 0.365 30.056 29.700 -0.014 0.000 1.017 147 E HN 0.336 nan 8.360 nan 0.000 0.431 148 V N 7.479 127.389 119.914 -0.007 0.000 2.532 148 V HA 0.340 4.481 4.120 0.035 0.000 0.294 148 V C -0.230 175.895 176.094 0.053 0.000 1.036 148 V CA -0.689 61.626 62.300 0.024 0.000 0.876 148 V CB 1.055 32.880 31.823 0.003 0.000 1.012 148 V HN 0.610 nan 8.190 nan 0.000 0.432 149 I N 1.865 122.496 120.570 0.101 0.000 2.647 149 I HA 1.050 5.241 4.170 0.035 0.000 0.295 149 I C -0.350 175.864 176.117 0.161 0.000 1.078 149 I CA -0.843 60.524 61.300 0.111 0.000 1.048 149 I CB 2.360 40.420 38.000 0.100 0.000 1.239 149 I HN 0.563 nan 8.210 nan 0.000 0.421 150 A N 6.332 129.227 122.820 0.124 0.000 2.371 150 A HA 0.875 5.217 4.320 0.035 0.000 0.311 150 A C -1.220 176.440 177.584 0.126 0.000 1.068 150 A CA -0.553 51.560 52.037 0.127 0.000 0.744 150 A CB 1.476 20.522 19.000 0.077 0.000 1.239 150 A HN 0.667 nan 8.150 nan 0.000 0.435 151 L N 3.518 124.834 121.223 0.155 0.000 2.346 151 L HA 0.585 4.946 4.340 0.035 0.000 0.276 151 L C -2.183 174.758 176.870 0.118 0.000 1.006 151 L CA -1.610 53.311 54.840 0.136 0.000 0.817 151 L CB 1.979 44.142 42.059 0.172 0.000 1.272 151 L HN 0.499 nan 8.230 nan 0.000 0.421 152 P HA 0.137 nan 4.420 nan 0.000 0.280 152 P C -0.828 176.551 177.300 0.131 0.000 1.244 152 P CA -0.249 62.913 63.100 0.104 0.000 0.784 152 P CB 1.459 33.207 31.700 0.081 0.000 0.913 153 V N 4.019 124.034 119.914 0.169 0.000 2.432 153 V HA 0.101 4.242 4.120 0.035 0.000 0.275 153 V C 1.445 177.717 176.094 0.297 0.000 1.043 153 V CA 0.325 62.742 62.300 0.196 0.000 0.925 153 V CB 0.791 32.720 31.823 0.176 0.000 0.985 153 V HN 0.540 nan 8.190 nan 0.000 0.466 154 E N 2.446 122.793 120.200 0.246 0.000 2.340 154 E HA 0.166 4.538 4.350 0.035 0.000 0.198 154 E C 0.360 177.182 176.600 0.370 0.000 0.961 154 E CA 0.658 57.226 56.400 0.280 0.000 0.905 154 E CB 0.490 30.287 29.700 0.161 0.000 0.884 154 E HN 0.818 nan 8.360 nan 0.000 0.491 155 Q N -2.020 117.929 119.800 0.248 0.000 2.626 155 Q HA 0.701 5.063 4.340 0.035 0.000 0.300 155 Q C -0.347 175.694 176.000 0.068 0.000 0.988 155 Q CA -0.669 55.265 55.803 0.218 0.000 0.761 155 Q CB 2.486 31.332 28.738 0.180 0.000 1.494 155 Q HN 0.147 nan 8.270 nan 0.000 0.439 156 G N 0.816 109.674 108.800 0.096 0.000 2.368 156 G HA2 0.030 4.012 3.960 0.035 0.000 0.269 156 G HA3 0.030 4.012 3.960 0.035 0.000 0.269 156 G C -1.833 173.097 174.900 0.050 0.000 1.291 156 G CA -0.867 44.250 45.100 0.028 0.000 0.903 156 G HN 0.426 nan 8.290 nan 0.000 0.483 157 N N 0.827 119.560 118.700 0.056 0.000 2.437 157 N HA 0.439 5.201 4.740 0.035 0.000 0.243 157 N C 1.244 176.905 175.510 0.252 0.000 1.041 157 N CA -0.733 52.353 53.050 0.059 0.000 0.940 157 N CB 0.039 38.544 38.487 0.030 0.000 1.133 157 N HN 0.248 nan 8.380 nan 0.000 0.506 158 F N 4.014 123.977 119.950 0.022 0.000 2.087 158 F HA -0.093 4.447 4.527 0.022 0.000 0.299 158 F C -0.401 175.448 175.800 0.081 0.000 1.100 158 F CA 0.789 58.818 58.000 0.048 0.000 1.226 158 F CB -2.036 37.009 39.000 0.074 0.000 0.983 158 F HN 0.503 nan 8.300 nan 0.000 0.479 159 P HA -0.227 nan 4.420 nan 0.000 0.216 159 P C 1.739 179.179 177.300 0.232 0.000 1.153 159 P CA 1.558 64.781 63.100 0.205 0.000 0.858 159 P CB -0.348 31.434 31.700 0.137 0.000 0.789 160 Y N -0.123 120.250 120.300 0.121 0.000 2.200 160 Y HA -0.159 4.413 4.550 0.036 0.000 0.290 160 Y C 1.963 178.030 175.900 0.279 0.000 1.137 160 Y CA 1.271 59.466 58.100 0.159 0.000 1.163 160 Y CB -0.995 37.501 38.460 0.059 0.000 0.988 160 Y HN -0.239 nan 8.280 nan 0.000 0.518 161 L N 0.966 122.282 121.223 0.155 0.000 2.083 161 L HA -0.239 4.122 4.340 0.035 0.000 0.209 161 L C 2.614 179.496 176.870 0.018 0.000 1.083 161 L CA 2.047 56.885 54.840 -0.003 0.000 0.752 161 L CB -1.553 40.415 42.059 -0.151 0.000 0.899 161 L HN 0.452 nan 8.230 nan 0.000 0.433 162 Q N -1.019 118.839 119.800 0.096 0.000 2.084 162 Q HA -0.246 4.115 4.340 0.035 0.000 0.202 162 Q C 2.260 178.291 176.000 0.051 0.000 0.978 162 Q CA 1.976 57.828 55.803 0.083 0.000 0.844 162 Q CB -0.482 28.327 28.738 0.117 0.000 0.898 162 Q HN 0.673 nan 8.270 nan 0.000 0.426 163 W N 0.722 121.954 121.300 -0.114 0.000 2.363 163 W HA -0.150 4.520 4.660 0.017 0.000 0.296 163 W C 1.411 177.814 176.519 -0.194 0.000 1.212 163 W CA 1.072 58.333 57.345 -0.141 0.000 1.260 163 W CB -0.698 28.675 29.460 -0.144 0.000 1.131 163 W HN 0.051 nan 8.180 nan 0.000 0.530 164 V N 2.272 121.780 119.914 -0.677 0.000 2.332 164 V HA -0.323 3.818 4.120 0.035 0.000 0.248 164 V C 2.954 178.756 176.094 -0.486 0.000 1.055 164 V CA 2.632 64.481 62.300 -0.751 0.000 1.038 164 V CB -1.054 30.527 31.823 -0.403 0.000 0.651 164 V HN 0.195 nan 8.190 nan 0.000 0.450 165 R N -0.346 119.987 120.500 -0.278 0.000 2.073 165 R HA -0.214 4.148 4.340 0.035 0.000 0.234 165 R C 2.427 178.604 176.300 -0.205 0.000 1.134 165 R CA 2.046 58.038 56.100 -0.179 0.000 0.952 165 R CB -0.215 30.034 30.300 -0.085 0.000 0.850 165 R HN 0.633 nan 8.270 nan 0.000 0.433 166 Q N -0.094 119.578 119.800 -0.213 0.000 2.084 166 Q HA -0.110 4.251 4.340 0.035 0.000 0.202 166 Q C 2.035 177.889 176.000 -0.244 0.000 0.978 166 Q CA 1.760 57.457 55.803 -0.177 0.000 0.844 166 Q CB -0.063 28.616 28.738 -0.098 0.000 0.898 166 Q HN 0.398 nan 8.270 nan 0.000 0.426 167 V N -1.148 118.506 119.914 -0.433 0.000 3.510 167 V HA 0.028 4.169 4.120 0.035 0.000 0.270 167 V C 0.868 176.767 176.094 -0.325 0.000 1.201 167 V CA 0.802 62.842 62.300 -0.434 0.000 1.166 167 V CB -0.950 30.413 31.823 -0.766 0.000 0.825 167 V HN 0.305 nan 8.190 nan 0.000 0.484 168 T N 0.000 114.383 114.554 -0.285 0.000 3.816 168 T HA 0.000 4.371 4.350 0.035 0.000 0.228 168 T CA 0.000 61.976 62.100 -0.206 0.000 1.349 168 T CB 0.000 68.748 68.868 -0.201 0.000 0.612 168 T HN 0.000 nan 8.240 nan 0.000 0.658