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 3f7h_1_A DATA FIRST_RESID 78 DATA SEQUENCE GPAFPGMGSE ELRLASFYDW PLTAEVPPEL LAAAGFFHTG HQDKVRCFFC DATA SEQUENCE YGGLQSWKRG DDPWTEHAKW FPGCQFLLRS KGQEYINNIH 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 78 G C 0.000 174.565 174.900 -0.559 0.000 0.946 78 G CA 0.000 45.040 45.100 -0.099 0.000 0.502 79 P HA 0.411 nan 4.420 nan 0.000 0.271 79 P C 0.949 177.983 177.300 -0.442 0.000 1.218 79 P CA 0.417 62.902 63.100 -1.025 0.000 0.780 79 P CB 1.421 32.936 31.700 -0.307 0.000 0.901 80 A N 2.813 125.411 122.820 -0.371 0.000 1.940 80 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 80 A C 0.833 178.404 177.584 -0.022 0.000 1.176 80 A CA 1.303 53.231 52.037 -0.182 0.000 0.631 80 A CB -0.764 18.161 19.000 -0.125 0.000 0.814 80 A HN 0.527 nan 8.150 nan 0.000 0.446 81 F N -0.351 119.590 119.950 -0.015 0.000 2.769 81 F HA 0.466 4.993 4.527 -0.000 0.000 0.358 81 F C -2.619 173.265 175.800 0.141 0.000 1.285 81 F CA -3.386 54.667 58.000 0.088 0.000 1.199 81 F CB 1.242 40.416 39.000 0.291 0.000 1.558 81 F HN -0.032 nan 8.300 nan 0.000 0.583 82 P HA -0.068 nan 4.420 nan 0.000 0.219 82 P C 1.798 179.109 177.300 0.018 0.000 1.146 82 P CA 1.581 64.782 63.100 0.168 0.000 0.808 82 P CB 0.172 31.935 31.700 0.106 0.000 0.779 83 G N -0.991 107.839 108.800 0.050 0.000 2.470 83 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.220 83 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.220 83 G C 1.181 175.781 174.900 -0.501 0.000 1.121 83 G CA 0.565 45.581 45.100 -0.140 0.000 0.766 83 G HN 0.184 nan 8.290 nan 0.000 0.553 84 M N 1.421 120.508 119.600 -0.856 0.000 2.549 84 M HA 0.230 4.710 4.480 -0.000 0.000 0.273 84 M C 2.185 177.986 176.300 -0.831 0.000 1.213 84 M CA -0.216 54.590 55.300 -0.823 0.000 0.976 84 M CB 0.413 32.340 32.600 -1.121 0.000 1.457 84 M HN 0.195 nan 8.290 nan 0.000 0.485 85 G N 0.172 108.489 108.800 -0.806 0.000 2.471 85 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.219 85 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.219 85 G C 0.802 175.253 174.900 -0.749 0.000 1.125 85 G CA 0.287 44.687 45.100 -1.167 0.000 0.775 85 G HN 0.480 nan 8.290 nan 0.000 0.548 86 S N 0.009 115.431 115.700 -0.462 0.000 2.474 86 S HA 0.170 4.640 4.470 -0.000 0.000 0.276 86 S C 1.221 175.676 174.600 -0.242 0.000 1.227 86 S CA -0.191 57.847 58.200 -0.271 0.000 1.050 86 S CB 1.346 64.437 63.200 -0.183 0.000 0.939 86 S HN 0.461 nan 8.310 nan 0.000 0.490 87 E N 3.040 123.148 120.200 -0.153 0.000 2.085 87 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 87 E C 1.556 178.126 176.600 -0.049 0.000 0.994 87 E CA 1.617 57.969 56.400 -0.079 0.000 0.801 87 E CB -0.078 29.618 29.700 -0.006 0.000 0.743 87 E HN 0.861 nan 8.360 nan 0.000 0.453 88 E N 0.439 120.610 120.200 -0.049 0.000 2.077 88 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 88 E C 2.062 178.644 176.600 -0.028 0.000 0.989 88 E CA 1.069 57.453 56.400 -0.027 0.000 0.800 88 E CB -0.185 29.499 29.700 -0.027 0.000 0.746 88 E HN 0.327 nan 8.360 nan 0.000 0.452 89 L N -0.005 121.175 121.223 -0.072 0.000 2.056 89 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 89 L C 2.666 179.497 176.870 -0.064 0.000 1.078 89 L CA 1.350 56.138 54.840 -0.087 0.000 0.749 89 L CB -0.472 41.493 42.059 -0.157 0.000 0.901 89 L HN 0.126 nan 8.230 nan 0.000 0.433 90 R N -0.192 120.271 120.500 -0.061 0.000 2.081 90 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 90 R C 2.221 178.642 176.300 0.201 0.000 1.131 90 R CA 1.241 57.374 56.100 0.055 0.000 0.960 90 R CB -0.600 29.747 30.300 0.078 0.000 0.856 90 R HN 0.182 nan 8.270 nan 0.000 0.436 91 L N 1.005 122.322 121.223 0.156 0.000 2.046 91 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 91 L C 2.273 179.279 176.870 0.227 0.000 1.077 91 L CA 1.900 56.860 54.840 0.201 0.000 0.747 91 L CB -0.722 41.375 42.059 0.063 0.000 0.896 91 L HN 0.142 nan 8.230 nan 0.000 0.432 92 A N -1.074 121.827 122.820 0.135 0.000 1.972 92 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 92 A C 2.458 180.167 177.584 0.209 0.000 1.169 92 A CA 1.793 53.917 52.037 0.145 0.000 0.635 92 A CB -1.054 17.991 19.000 0.074 0.000 0.810 92 A HN 0.669 nan 8.150 nan 0.000 0.446 93 S N -1.133 114.632 115.700 0.108 0.000 2.469 93 S HA -0.069 4.400 4.470 -0.000 0.000 0.238 93 S C 1.081 175.610 174.600 -0.118 0.000 0.998 93 S CA 0.915 59.110 58.200 -0.009 0.000 0.957 93 S CB -0.708 62.409 63.200 -0.137 0.000 0.764 93 S HN 0.380 nan 8.310 nan 0.000 0.514 94 F N 2.130 122.124 119.950 0.073 0.000 2.693 94 F HA 0.255 4.782 4.527 -0.000 0.000 0.303 94 F C 1.568 177.408 175.800 0.068 0.000 1.143 94 F CA -1.028 56.975 58.000 0.004 0.000 1.389 94 F CB -0.813 38.062 39.000 -0.207 0.000 1.060 94 F HN 0.362 nan 8.300 nan 0.000 0.535 95 Y N -1.108 119.327 120.300 0.225 0.000 2.256 95 Y HA -0.168 4.382 4.550 -0.000 0.000 0.288 95 Y C 1.271 177.283 175.900 0.188 0.000 1.155 95 Y CA 1.349 59.551 58.100 0.170 0.000 1.203 95 Y CB -0.634 37.889 38.460 0.105 0.000 0.980 95 Y HN 0.003 nan 8.280 nan 0.000 0.530 96 D N -0.166 120.095 120.400 -0.232 0.000 2.559 96 D HA -0.007 4.633 4.640 -0.000 0.000 0.234 96 D C -0.587 175.774 176.300 0.102 0.000 1.226 96 D CA -0.534 53.441 54.000 -0.042 0.000 0.830 96 D CB -0.501 40.188 40.800 -0.185 0.000 1.028 96 D HN 0.480 nan 8.370 nan 0.000 0.492 97 W N 2.230 123.480 121.300 -0.084 0.000 2.322 97 W HA 0.103 4.763 4.660 -0.000 0.000 0.328 97 W C -1.642 174.819 176.519 -0.096 0.000 1.395 97 W CA -1.236 55.995 57.345 -0.191 0.000 1.267 97 W CB 1.069 30.474 29.460 -0.092 0.000 1.259 97 W HN 0.109 nan 8.180 nan 0.000 0.560 98 P HA 0.015 nan 4.420 nan 0.000 0.249 98 P C 0.340 177.310 177.300 -0.550 0.000 1.229 98 P CA 0.785 63.593 63.100 -0.487 0.000 0.788 98 P CB 0.378 31.829 31.700 -0.415 0.000 1.072 99 L N -0.442 120.220 121.223 -0.935 0.000 3.083 99 L HA 0.241 4.581 4.340 -0.000 0.000 0.286 99 L C 1.349 178.218 176.870 -0.001 0.000 1.307 99 L CA -0.110 54.458 54.840 -0.453 0.000 0.897 99 L CB 0.169 41.940 42.059 -0.479 0.000 1.306 99 L HN -0.249 nan 8.230 nan 0.000 0.569 100 T N 0.370 114.973 114.554 0.082 0.000 2.684 100 T HA -0.215 4.135 4.350 -0.000 0.000 0.267 100 T C 2.023 176.777 174.700 0.090 0.000 1.036 100 T CA 1.972 64.186 62.100 0.190 0.000 1.148 100 T CB 0.169 69.114 68.868 0.128 0.000 0.863 100 T HN 0.551 nan 8.240 nan 0.000 0.436 101 A N 1.094 123.942 122.820 0.046 0.000 1.968 101 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 101 A C 2.173 179.779 177.584 0.038 0.000 1.169 101 A CA 1.424 53.479 52.037 0.031 0.000 0.638 101 A CB -0.346 18.664 19.000 0.018 0.000 0.812 101 A HN 0.444 nan 8.150 nan 0.000 0.446 102 E N -1.111 119.117 120.200 0.046 0.000 2.122 102 E HA 0.115 4.465 4.350 -0.000 0.000 0.190 102 E C -0.267 176.385 176.600 0.088 0.000 0.977 102 E CA 0.938 57.373 56.400 0.059 0.000 0.820 102 E CB 0.241 29.968 29.700 0.046 0.000 0.770 102 E HN 0.234 nan 8.360 nan 0.000 0.462 103 V N 2.075 122.057 119.914 0.113 0.000 2.555 103 V HA 0.248 4.368 4.120 -0.000 0.000 0.283 103 V C -2.687 173.379 176.094 -0.046 0.000 1.020 103 V CA -1.899 60.430 62.300 0.049 0.000 0.883 103 V CB 1.592 33.441 31.823 0.043 0.000 1.030 103 V HN -0.050 nan 8.190 nan 0.000 0.448 104 P HA 0.201 nan 4.420 nan 0.000 0.267 104 P C -2.085 174.901 177.300 -0.523 0.000 1.205 104 P CA -1.198 61.772 63.100 -0.217 0.000 0.765 104 P CB 0.556 32.170 31.700 -0.144 0.000 0.828 105 P HA -0.216 nan 4.420 nan 0.000 0.216 105 P C 1.181 178.022 177.300 -0.766 0.000 1.150 105 P CA 1.543 63.952 63.100 -1.152 0.000 0.843 105 P CB 0.030 31.286 31.700 -0.739 0.000 0.787 106 E N -0.725 119.234 120.200 -0.402 0.000 2.085 106 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 106 E C 1.979 178.436 176.600 -0.238 0.000 0.994 106 E CA 1.085 57.340 56.400 -0.242 0.000 0.801 106 E CB -0.959 28.660 29.700 -0.135 0.000 0.743 106 E HN 0.242 nan 8.360 nan 0.000 0.453 107 L N -0.249 120.814 121.223 -0.267 0.000 2.131 107 L HA -0.066 4.274 4.340 -0.000 0.000 0.206 107 L C 2.220 178.913 176.870 -0.294 0.000 1.087 107 L CA 0.456 55.169 54.840 -0.212 0.000 0.767 107 L CB -0.283 41.692 42.059 -0.140 0.000 0.917 107 L HN 0.146 nan 8.230 nan 0.000 0.441 108 L N -0.087 120.852 121.223 -0.473 0.000 1.989 108 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 108 L C 2.904 179.666 176.870 -0.181 0.000 1.071 108 L CA 1.478 56.054 54.840 -0.439 0.000 0.749 108 L CB -0.738 40.696 42.059 -1.042 0.000 0.890 108 L HN 0.239 nan 8.230 nan 0.000 0.431 109 A N -0.174 122.480 122.820 -0.277 0.000 1.902 109 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 109 A C 2.511 180.067 177.584 -0.046 0.000 1.181 109 A CA 1.791 53.806 52.037 -0.037 0.000 0.623 109 A CB -0.849 18.136 19.000 -0.026 0.000 0.818 109 A HN 0.419 nan 8.150 nan 0.000 0.443 110 A N -0.346 122.419 122.820 -0.092 0.000 1.978 110 A HA 0.181 4.501 4.320 -0.000 0.000 0.220 110 A C 2.210 179.714 177.584 -0.134 0.000 1.170 110 A CA 1.854 53.881 52.037 -0.017 0.000 0.636 110 A CB -0.749 18.260 19.000 0.014 0.000 0.810 110 A HN 1.154 nan 8.150 nan 0.000 0.448 111 A N -1.984 120.525 122.820 -0.519 0.000 2.278 111 A HA 0.433 4.753 4.320 -0.000 0.000 0.212 111 A C 1.661 178.922 177.584 -0.539 0.000 1.213 111 A CA 1.113 52.410 52.037 -1.234 0.000 0.840 111 A CB -0.919 17.463 19.000 -1.029 0.000 0.866 111 A HN 1.847 nan 8.150 nan 0.000 0.489 112 G N -1.993 106.713 108.800 -0.158 0.000 2.176 112 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.232 112 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.232 112 G C -0.087 174.712 174.900 -0.167 0.000 0.986 112 G CA 0.007 45.022 45.100 -0.143 0.000 0.643 112 G HN 0.317 nan 8.290 nan 0.000 0.522 113 F N 1.194 121.188 119.950 0.074 0.000 2.385 113 F HA 0.724 5.251 4.527 -0.000 0.000 0.336 113 F C 0.649 176.543 175.800 0.158 0.000 1.100 113 F CA -1.331 56.683 58.000 0.024 0.000 1.116 113 F CB 0.814 39.798 39.000 -0.026 0.000 1.166 113 F HN 0.195 nan 8.300 nan 0.000 0.511 114 F N -0.689 119.383 119.950 0.204 0.000 2.538 114 F HA 0.488 5.015 4.527 -0.000 0.000 0.325 114 F C -0.442 175.177 175.800 -0.302 0.000 1.066 114 F CA -1.279 56.657 58.000 -0.106 0.000 0.946 114 F CB 0.787 39.708 39.000 -0.131 0.000 1.199 114 F HN 0.517 nan 8.300 nan 0.000 0.473 115 H N 1.325 119.903 119.070 -0.820 0.000 2.690 115 H HA 0.125 4.681 4.556 -0.000 0.000 0.314 115 H C 0.954 176.199 175.328 -0.137 0.000 1.069 115 H CA 0.297 55.973 56.048 -0.621 0.000 1.436 115 H CB 1.714 30.937 29.762 -0.897 0.000 1.462 115 H HN 1.002 nan 8.280 nan 0.000 0.511 116 T N 1.094 115.536 114.554 -0.187 0.000 2.995 116 T HA 0.038 4.388 4.350 -0.000 0.000 0.269 116 T C 1.533 175.915 174.700 -0.530 0.000 1.091 116 T CA 0.870 62.850 62.100 -0.200 0.000 1.128 116 T CB 0.062 68.860 68.868 -0.116 0.000 0.891 116 T HN 0.886 nan 8.240 nan 0.000 0.492 117 G N 0.426 108.597 108.800 -1.048 0.000 2.213 117 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 117 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 117 G C -0.058 174.539 174.900 -0.505 0.000 0.992 117 G CA 0.022 44.579 45.100 -0.905 0.000 0.632 117 G HN 0.778 nan 8.290 nan 0.000 0.511 118 H N 0.769 119.696 119.070 -0.239 0.000 2.476 118 H HA 0.551 5.107 4.556 -0.000 0.000 0.328 118 H C 0.939 176.295 175.328 0.048 0.000 1.073 118 H CA -0.626 55.386 56.048 -0.060 0.000 1.229 118 H CB 1.170 30.909 29.762 -0.037 0.000 1.432 118 H HN 0.336 nan 8.280 nan 0.000 0.477 119 Q N 1.071 120.977 119.800 0.178 0.000 1.795 119 Q HA -0.298 4.042 4.340 -0.000 0.000 0.404 119 Q C 0.438 176.525 176.000 0.145 0.000 0.847 119 Q CA 1.968 57.835 55.803 0.106 0.000 0.799 119 Q CB -0.634 28.147 28.738 0.071 0.000 3.822 119 Q HN 0.939 nan 8.270 nan 0.000 0.742 120 D N 0.050 120.506 120.400 0.094 0.000 2.525 120 D HA 0.184 4.824 4.640 -0.000 0.000 0.229 120 D C -0.804 175.787 176.300 0.485 0.000 1.202 120 D CA -0.122 53.931 54.000 0.089 0.000 0.828 120 D CB -0.045 40.694 40.800 -0.101 0.000 1.008 120 D HN 0.256 nan 8.370 nan 0.000 0.493 121 K N 0.527 121.167 120.400 0.400 0.000 2.339 121 K HA 0.375 4.695 4.320 -0.000 0.000 0.286 121 K C 0.186 176.979 176.600 0.321 0.000 1.050 121 K CA -0.499 55.972 56.287 0.307 0.000 0.956 121 K CB 1.832 34.432 32.500 0.166 0.000 0.990 121 K HN 0.134 nan 8.250 nan 0.000 0.475 122 V N 0.143 120.189 119.914 0.220 0.000 3.074 122 V HA 0.675 4.795 4.120 -0.000 0.000 0.314 122 V C -0.765 175.232 176.094 -0.162 0.000 1.117 122 V CA -1.147 61.154 62.300 0.002 0.000 1.014 122 V CB 2.079 33.906 31.823 0.006 0.000 1.057 122 V HN 0.816 nan 8.190 nan 0.000 0.438 123 R N 0.723 120.938 120.500 -0.476 0.000 2.651 123 R HA 0.621 4.961 4.340 -0.000 0.000 0.278 123 R C -1.206 174.895 176.300 -0.332 0.000 1.010 123 R CA -0.418 55.388 56.100 -0.490 0.000 0.896 123 R CB 1.880 31.680 30.300 -0.832 0.000 1.211 123 R HN 1.147 nan 8.270 nan 0.000 0.456 124 C N 5.467 124.722 119.300 -0.074 0.000 2.585 124 C HA 0.231 4.691 4.460 -0.000 0.000 0.406 124 C C 1.951 177.004 174.990 0.106 0.000 1.312 124 C CA -0.575 58.361 59.018 -0.136 0.000 1.924 124 C CB -0.895 26.670 27.740 -0.292 0.000 2.578 124 C HN 0.893 nan 8.230 nan 0.000 0.580 125 F N 4.273 124.318 119.950 0.158 0.000 2.293 125 F HA 0.051 4.578 4.527 -0.000 0.000 0.300 125 F C 1.355 177.301 175.800 0.243 0.000 1.086 125 F CA 1.119 59.285 58.000 0.278 0.000 1.375 125 F CB -0.850 38.149 39.000 -0.001 0.000 1.045 125 F HN 0.581 nan 8.300 nan 0.000 0.516 126 F N 1.440 120.773 119.950 -1.028 0.000 2.188 126 F HA -0.001 4.526 4.527 -0.000 0.000 0.289 126 F C 2.555 178.232 175.800 -0.204 0.000 1.082 126 F CA 1.272 58.796 58.000 -0.793 0.000 1.282 126 F CB -0.666 37.772 39.000 -0.936 0.000 1.060 126 F HN 0.213 nan 8.300 nan 0.000 0.493 127 C N -2.172 117.229 119.300 0.167 0.000 2.673 127 C HA 0.199 4.659 4.460 -0.000 0.000 0.264 127 C C 1.215 176.264 174.990 0.099 0.000 1.304 127 C CA -0.196 58.912 59.018 0.150 0.000 1.727 127 C CB -1.740 26.097 27.740 0.161 0.000 1.932 127 C HN 0.643 nan 8.230 nan 0.000 0.563 128 Y N 1.327 121.581 120.300 -0.077 0.000 4.668 128 Y HA -0.142 4.408 4.550 -0.000 0.000 0.234 128 Y C 0.967 176.763 175.900 -0.174 0.000 1.056 128 Y CA 0.539 58.613 58.100 -0.043 0.000 2.025 128 Y CB -1.480 36.983 38.460 0.004 0.000 1.613 128 Y HN 0.626 nan 8.280 nan 0.000 0.653 129 G N 0.885 109.431 108.800 -0.423 0.000 2.378 129 G HA2 0.479 4.439 3.960 -0.000 0.000 0.255 129 G HA3 0.479 4.439 3.960 -0.000 0.000 0.255 129 G C 0.586 175.250 174.900 -0.394 0.000 1.270 129 G CA 0.169 44.720 45.100 -0.914 0.000 0.876 129 G HN 0.759 nan 8.290 nan 0.000 0.521 130 G N 0.540 109.285 108.800 -0.092 0.000 2.371 130 G HA2 0.595 4.555 3.960 -0.000 0.000 0.326 130 G HA3 0.595 4.555 3.960 -0.000 0.000 0.326 130 G C -0.659 174.308 174.900 0.111 0.000 1.127 130 G CA -0.623 44.473 45.100 -0.006 0.000 0.885 130 G HN 0.618 nan 8.290 nan 0.000 0.477 131 L N 1.053 122.296 121.223 0.034 0.000 2.431 131 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 131 L C -0.021 176.815 176.870 -0.057 0.000 0.978 131 L CA -0.792 53.962 54.840 -0.144 0.000 0.822 131 L CB 2.438 44.321 42.059 -0.294 0.000 1.310 131 L HN 0.854 nan 8.230 nan 0.000 0.409 132 Q N -0.051 119.610 119.800 -0.231 0.000 2.943 132 Q HA 0.561 4.901 4.340 -0.000 0.000 0.328 132 Q C -0.533 175.325 176.000 -0.237 0.000 0.934 132 Q CA -0.890 54.879 55.803 -0.056 0.000 0.782 132 Q CB 1.785 30.535 28.738 0.019 0.000 1.470 132 Q HN 0.406 nan 8.270 nan 0.000 0.503 133 S N -0.716 114.962 115.700 -0.037 0.000 3.631 133 S HA -0.159 4.311 4.470 -0.000 0.000 0.366 133 S C -1.032 173.521 174.600 -0.079 0.000 0.993 133 S CA 0.745 58.911 58.200 -0.055 0.000 1.167 133 S CB -1.639 61.497 63.200 -0.107 0.000 0.909 133 S HN 0.444 nan 8.310 nan 0.000 0.478 134 W N 2.138 123.440 121.300 0.003 0.000 2.210 134 W HA 0.390 5.050 4.660 -0.000 0.000 0.330 134 W C 0.810 177.342 176.519 0.021 0.000 1.334 134 W CA -0.205 57.162 57.345 0.036 0.000 1.227 134 W CB 0.442 29.968 29.460 0.109 0.000 1.178 134 W HN -0.006 nan 8.180 nan 0.000 0.560 135 K N 3.277 123.817 120.400 0.233 0.000 2.123 135 K HA 0.318 4.638 4.320 -0.000 0.000 0.259 135 K C 0.125 176.829 176.600 0.174 0.000 0.960 135 K CA -1.204 55.172 56.287 0.149 0.000 0.872 135 K CB 1.220 33.773 32.500 0.088 0.000 1.079 135 K HN 0.582 nan 8.250 nan 0.000 0.440 136 R N -0.415 120.154 120.500 0.114 0.000 2.538 136 R HA 0.174 4.514 4.340 -0.000 0.000 0.282 136 R C 0.686 177.048 176.300 0.103 0.000 1.009 136 R CA 0.882 57.042 56.100 0.099 0.000 1.063 136 R CB -0.304 30.032 30.300 0.060 0.000 0.945 136 R HN 0.791 nan 8.270 nan 0.000 0.414 137 G N 1.392 110.257 108.800 0.108 0.000 2.179 137 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 137 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 137 G C -0.399 174.584 174.900 0.138 0.000 0.977 137 G CA 0.264 45.426 45.100 0.102 0.000 0.641 137 G HN 0.754 nan 8.290 nan 0.000 0.533 138 D N 1.178 121.698 120.400 0.200 0.000 2.472 138 D HA 0.338 4.978 4.640 -0.000 0.000 0.237 138 D C 0.055 176.521 176.300 0.276 0.000 1.141 138 D CA 0.356 54.519 54.000 0.272 0.000 0.875 138 D CB 0.761 41.842 40.800 0.468 0.000 1.192 138 D HN 0.239 nan 8.370 nan 0.000 0.450 139 D N 2.645 123.210 120.400 0.274 0.000 2.373 139 D HA 0.164 4.804 4.640 -0.000 0.000 0.227 139 D C -1.877 174.655 176.300 0.387 0.000 1.091 139 D CA -2.115 52.051 54.000 0.277 0.000 0.840 139 D CB 1.706 42.660 40.800 0.257 0.000 1.060 139 D HN -0.045 nan 8.370 nan 0.000 0.502 140 P HA -0.109 nan 4.420 nan 0.000 0.216 140 P C 1.193 178.841 177.300 0.581 0.000 1.153 140 P CA 1.201 64.568 63.100 0.444 0.000 0.858 140 P CB 0.105 31.882 31.700 0.128 0.000 0.789 141 W N -0.516 121.050 121.300 0.445 0.000 2.358 141 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 141 W C 2.457 179.273 176.519 0.495 0.000 1.208 141 W CA 1.232 58.833 57.345 0.426 0.000 1.274 141 W CB -1.182 28.402 29.460 0.207 0.000 1.138 141 W HN -0.095 nan 8.180 nan 0.000 0.515 142 T N 0.194 115.138 114.554 0.651 0.000 2.684 142 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 142 T C 1.459 176.339 174.700 0.299 0.000 1.036 142 T CA 1.557 63.891 62.100 0.390 0.000 1.148 142 T CB -0.327 68.680 68.868 0.232 0.000 0.863 142 T HN 0.058 nan 8.240 nan 0.000 0.436 143 E N 0.472 120.887 120.200 0.359 0.000 2.110 143 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 143 E C 1.957 178.843 176.600 0.477 0.000 0.988 143 E CA 1.101 57.686 56.400 0.308 0.000 0.804 143 E CB -0.486 29.359 29.700 0.242 0.000 0.745 143 E HN 0.691 nan 8.360 nan 0.000 0.458 144 H N 0.167 119.607 119.070 0.616 0.000 2.319 144 H HA -0.079 4.477 4.556 -0.000 0.000 0.299 144 H C 1.974 177.617 175.328 0.525 0.000 1.092 144 H CA 1.445 57.940 56.048 0.746 0.000 1.302 144 H CB 0.229 30.450 29.762 0.765 0.000 1.373 144 H HN 0.197 nan 8.280 nan 0.000 0.497 145 A N 0.610 123.782 122.820 0.587 0.000 1.968 145 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 145 A C 2.204 179.924 177.584 0.227 0.000 1.169 145 A CA 1.348 53.619 52.037 0.389 0.000 0.638 145 A CB -0.381 18.827 19.000 0.347 0.000 0.812 145 A HN 0.432 nan 8.150 nan 0.000 0.446 146 K N -1.275 119.109 120.400 -0.026 0.000 2.009 146 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 146 K C 1.694 178.033 176.600 -0.436 0.000 1.049 146 K CA 2.010 58.022 56.287 -0.458 0.000 0.929 146 K CB -0.281 31.769 32.500 -0.749 0.000 0.714 146 K HN 0.671 nan 8.250 nan 0.000 0.440 147 W N -1.027 120.166 121.300 -0.179 0.000 2.683 147 W HA 0.170 4.830 4.660 -0.000 0.000 0.267 147 W C 0.157 176.373 176.519 -0.505 0.000 1.243 147 W CA -0.621 56.422 57.345 -0.503 0.000 1.380 147 W CB 0.478 29.340 29.460 -0.996 0.000 1.063 147 W HN -0.094 nan 8.180 nan 0.000 0.599 148 F N 0.833 121.072 119.950 0.481 0.000 2.597 148 F HA 0.338 4.865 4.527 -0.000 0.000 0.336 148 F C -1.764 174.233 175.800 0.328 0.000 1.432 148 F CA -2.966 55.276 58.000 0.404 0.000 1.120 148 F CB -0.207 39.077 39.000 0.473 0.000 1.253 148 F HN -0.260 nan 8.300 nan 0.000 0.546 149 P HA -0.065 nan 4.420 nan 0.000 0.225 149 P C 1.536 178.923 177.300 0.145 0.000 1.148 149 P CA 1.075 64.299 63.100 0.208 0.000 0.779 149 P CB 0.320 32.034 31.700 0.023 0.000 0.780 150 G N -0.677 108.232 108.800 0.181 0.000 2.985 150 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.209 150 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.209 150 G C 0.361 175.349 174.900 0.147 0.000 1.165 150 G CA -0.188 44.993 45.100 0.135 0.000 0.776 150 G HN 0.377 nan 8.290 nan 0.000 0.541 151 C N 1.406 120.824 119.300 0.197 0.000 2.633 151 C HA 0.198 4.658 4.460 -0.000 0.000 0.415 151 C C 1.941 176.916 174.990 -0.025 0.000 1.393 151 C CA -0.324 58.790 59.018 0.161 0.000 1.700 151 C CB 0.402 28.290 27.740 0.245 0.000 2.541 151 C HN 0.514 nan 8.230 nan 0.000 0.603 152 Q N 3.729 123.436 119.800 -0.155 0.000 2.245 152 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 152 Q C 1.635 177.313 176.000 -0.536 0.000 0.955 152 Q CA 1.261 56.864 55.803 -0.333 0.000 0.870 152 Q CB -0.365 28.221 28.738 -0.253 0.000 0.945 152 Q HN 0.986 nan 8.270 nan 0.000 0.461 153 F N 1.602 120.963 119.950 -0.982 0.000 2.102 153 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 153 F C 2.007 177.670 175.800 -0.228 0.000 1.105 153 F CA 0.996 58.653 58.000 -0.571 0.000 1.239 153 F CB -0.355 38.371 39.000 -0.457 0.000 0.991 153 F HN 0.104 nan 8.300 nan 0.000 0.474 154 L N 0.212 121.287 121.223 -0.247 0.000 2.012 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 154 L C 2.237 178.892 176.870 -0.358 0.000 1.073 154 L CA 1.944 56.615 54.840 -0.282 0.000 0.748 154 L CB -1.240 40.694 42.059 -0.208 0.000 0.891 154 L HN 0.340 nan 8.230 nan 0.000 0.431 155 L N -0.312 120.760 121.223 -0.251 0.000 2.017 155 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 155 L C 2.734 179.448 176.870 -0.261 0.000 1.073 155 L CA 2.044 56.761 54.840 -0.206 0.000 0.745 155 L CB -0.797 41.182 42.059 -0.133 0.000 0.894 155 L HN 0.329 nan 8.230 nan 0.000 0.432 156 R N -0.696 119.629 120.500 -0.291 0.000 2.091 156 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 156 R C 2.254 178.352 176.300 -0.338 0.000 1.136 156 R CA 1.956 57.898 56.100 -0.264 0.000 0.959 156 R CB -0.533 29.631 30.300 -0.227 0.000 0.856 156 R HN 0.506 nan 8.270 nan 0.000 0.437 157 S N -0.178 115.208 115.700 -0.524 0.000 2.362 157 S HA 0.041 4.511 4.470 -0.000 0.000 0.221 157 S C 1.331 175.543 174.600 -0.648 0.000 1.032 157 S CA 0.959 58.799 58.200 -0.600 0.000 0.973 157 S CB 0.087 62.793 63.200 -0.822 0.000 0.849 157 S HN 0.205 nan 8.310 nan 0.000 0.465 158 K N 0.348 120.304 120.400 -0.741 0.000 2.367 158 K HA 0.345 4.664 4.320 -0.000 0.000 0.195 158 K C 0.948 177.308 176.600 -0.400 0.000 1.060 158 K CA 0.557 56.378 56.287 -0.777 0.000 1.022 158 K CB 0.297 32.081 32.500 -1.192 0.000 0.894 158 K HN 0.393 nan 8.250 nan 0.000 0.540 159 G N 1.896 110.532 108.800 -0.274 0.000 2.730 159 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.686 159 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.686 159 G C 0.274 175.137 174.900 -0.061 0.000 1.343 159 G CA 0.042 45.056 45.100 -0.144 0.000 0.826 159 G HN 0.122 nan 8.290 nan 0.000 0.582 160 Q N -0.233 119.541 119.800 -0.044 0.000 2.123 160 Q HA 0.011 4.350 4.340 -0.000 0.000 0.199 160 Q C 2.461 178.462 176.000 0.001 0.000 0.966 160 Q CA 2.424 58.215 55.803 -0.020 0.000 0.845 160 Q CB -0.095 28.625 28.738 -0.030 0.000 0.907 160 Q HN 0.660 nan 8.270 nan 0.000 0.439 161 E N -0.687 119.514 120.200 0.002 0.000 2.085 161 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 161 E C 1.788 178.403 176.600 0.024 0.000 0.994 161 E CA 1.241 57.644 56.400 0.006 0.000 0.801 161 E CB -0.525 29.176 29.700 0.001 0.000 0.743 161 E HN 0.516 nan 8.360 nan 0.000 0.453 162 Y N 1.358 121.612 120.300 -0.077 0.000 2.128 162 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 162 Y C 2.243 178.123 175.900 -0.033 0.000 1.154 162 Y CA 1.646 59.700 58.100 -0.076 0.000 1.149 162 Y CB -0.292 38.083 38.460 -0.142 0.000 0.976 162 Y HN -0.066 nan 8.280 nan 0.000 0.505 163 I N 0.175 120.796 120.570 0.084 0.000 2.252 163 I HA -0.335 3.834 4.170 -0.000 0.000 0.245 163 I C 1.904 178.042 176.117 0.036 0.000 1.102 163 I CA 1.381 62.718 61.300 0.063 0.000 1.385 163 I CB -0.567 37.484 38.000 0.085 0.000 1.064 163 I HN 0.272 nan 8.210 nan 0.000 0.414 164 N N 1.215 119.912 118.700 -0.004 0.000 2.104 164 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 164 N C 1.565 177.066 175.510 -0.014 0.000 1.024 164 N CA 1.261 54.306 53.050 -0.009 0.000 0.853 164 N CB -0.600 37.873 38.487 -0.023 0.000 1.008 164 N HN 0.344 nan 8.380 nan 0.000 0.424 165 N N 0.816 119.470 118.700 -0.076 0.000 2.244 165 N HA 0.008 4.748 4.740 -0.000 0.000 0.183 165 N C 1.785 177.205 175.510 -0.150 0.000 1.016 165 N CA 0.391 53.376 53.050 -0.110 0.000 0.866 165 N CB -0.173 38.234 38.487 -0.134 0.000 0.980 165 N HN 0.330 nan 8.380 nan 0.000 0.430 166 I N -0.036 120.405 120.570 -0.216 0.000 2.493 166 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 166 I C 0.425 176.367 176.117 -0.292 0.000 1.160 166 I CA 0.851 61.990 61.300 -0.269 0.000 1.445 166 I CB -0.140 37.666 38.000 -0.324 0.000 1.086 166 I HN 0.126 nan 8.210 nan 0.000 0.433 167 H N 0.000 118.980 119.070 -0.149 0.000 2.539 167 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 167 H CA 0.000 55.976 56.048 -0.120 0.000 1.023 167 H CB 0.000 29.704 29.762 -0.096 0.000 1.292 167 H HN 0.000 nan 8.280 nan 0.000 0.496