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 1x0j_1_C DATA FIRST_RESID 76 DATA SEQUENCE TNQLQYLHKV VXKALWKHQF AWPFRQPVDA VKLGLPDYHK IIKQPXDXGT DATA SEQUENCE IKRRLENNYY WAASECXQDF NTXFTNCYIY NKPTDDIVLX AQTLEKIFLQ DATA SEQUENCE KVASXPQ 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 76 T HA 0.000 nan 4.350 nan 0.000 0.228 76 T C 0.000 174.723 174.700 0.039 0.000 1.109 76 T CA 0.000 62.105 62.100 0.008 0.000 1.349 76 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 77 N N -0.008 118.709 118.700 0.030 0.000 2.223 77 N HA -0.057 4.683 4.740 0.000 0.000 0.185 77 N C 1.867 177.427 175.510 0.083 0.000 1.016 77 N CA 1.700 54.779 53.050 0.049 0.000 0.863 77 N CB -0.263 38.236 38.487 0.019 0.000 0.983 77 N HN 0.576 nan 8.380 nan 0.000 0.429 78 Q N -0.302 119.534 119.800 0.060 0.000 2.046 78 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 78 Q C 1.980 178.075 176.000 0.159 0.000 0.975 78 Q CA 0.920 56.775 55.803 0.086 0.000 0.836 78 Q CB -0.122 28.640 28.738 0.040 0.000 0.896 78 Q HN 0.412 nan 8.270 nan 0.000 0.428 79 L N 0.521 121.822 121.223 0.131 0.000 2.141 79 L HA -0.208 4.132 4.340 0.000 0.000 0.209 79 L C 2.365 179.355 176.870 0.201 0.000 1.094 79 L CA 1.059 55.996 54.840 0.162 0.000 0.763 79 L CB -0.187 41.962 42.059 0.151 0.000 0.908 79 L HN 0.284 nan 8.230 nan 0.000 0.437 80 Q N -1.438 118.469 119.800 0.177 0.000 2.123 80 Q HA -0.223 4.117 4.340 0.000 0.000 0.199 80 Q C 2.005 178.112 176.000 0.178 0.000 0.966 80 Q CA 1.476 57.384 55.803 0.175 0.000 0.845 80 Q CB -0.159 28.652 28.738 0.123 0.000 0.907 80 Q HN 0.470 nan 8.270 nan 0.000 0.439 81 Y N 1.263 121.604 120.300 0.069 0.000 2.163 81 Y HA -0.192 4.359 4.550 0.000 0.000 0.288 81 Y C 1.796 177.747 175.900 0.085 0.000 1.136 81 Y CA 1.249 59.380 58.100 0.052 0.000 1.147 81 Y CB -0.114 38.359 38.460 0.022 0.000 0.987 81 Y HN -0.004 nan 8.280 nan 0.000 0.509 82 L N -0.557 120.771 121.223 0.175 0.000 2.127 82 L HA -0.264 4.076 4.340 0.000 0.000 0.211 82 L C 2.422 179.408 176.870 0.193 0.000 1.089 82 L CA 1.694 56.621 54.840 0.146 0.000 0.757 82 L CB -0.636 41.559 42.059 0.227 0.000 0.899 82 L HN 0.353 nan 8.230 nan 0.000 0.434 83 H N 0.238 119.354 119.070 0.077 0.000 2.329 83 H HA -0.045 4.511 4.556 0.000 0.000 0.306 83 H C 2.034 177.372 175.328 0.017 0.000 1.062 83 H CA 1.468 57.560 56.048 0.074 0.000 1.364 83 H CB 0.272 30.082 29.762 0.080 0.000 1.409 83 H HN -0.077 nan 8.280 nan 0.000 0.519 84 K N -0.690 119.681 120.400 -0.049 0.000 2.365 84 K HA 0.109 4.429 4.320 0.000 0.000 0.197 84 K C 1.648 178.168 176.600 -0.133 0.000 1.042 84 K CA 0.676 56.863 56.287 -0.166 0.000 0.987 84 K CB 0.561 32.985 32.500 -0.126 0.000 0.779 84 K HN 0.183 nan 8.250 nan 0.000 0.484 85 V N -1.308 118.481 119.914 -0.207 0.000 3.029 85 V HA 0.127 4.247 4.120 0.000 0.000 0.230 85 V C 0.858 176.818 176.094 -0.223 0.000 1.254 85 V CA -0.121 62.008 62.300 -0.284 0.000 1.276 85 V CB 0.373 31.833 31.823 -0.605 0.000 1.080 85 V HN -0.194 nan 8.190 nan 0.000 0.495 89 A N 1.897 124.800 122.820 0.137 0.000 1.873 89 A HA 0.014 4.334 4.320 0.000 0.000 0.215 89 A C 1.956 179.679 177.584 0.232 0.000 1.186 89 A CA 1.450 53.578 52.037 0.152 0.000 0.616 89 A CB -0.617 18.443 19.000 0.099 0.000 0.823 89 A HN 0.286 nan 8.150 nan 0.000 0.442 90 L N -1.874 119.506 121.223 0.262 0.000 2.056 90 L HA -0.187 4.153 4.340 0.000 0.000 0.207 90 L C 2.646 179.739 176.870 0.372 0.000 1.078 90 L CA 1.377 56.402 54.840 0.308 0.000 0.749 90 L CB -0.575 41.684 42.059 0.334 0.000 0.901 90 L HN 0.771 nan 8.230 nan 0.000 0.433 91 W N 2.749 124.172 121.300 0.206 0.000 2.342 91 W HA -0.234 4.427 4.660 0.001 0.000 0.297 91 W C 2.147 178.776 176.519 0.183 0.000 1.213 91 W CA 1.976 59.435 57.345 0.189 0.000 1.251 91 W CB 0.109 29.664 29.460 0.158 0.000 1.136 91 W HN 0.267 nan 8.180 nan 0.000 0.526 92 K N -0.600 119.966 120.400 0.277 0.000 2.404 92 K HA -0.063 4.257 4.320 0.000 0.000 0.194 92 K C 0.872 177.529 176.600 0.094 0.000 1.023 92 K CA 0.081 56.450 56.287 0.138 0.000 1.094 92 K CB -0.694 31.904 32.500 0.164 0.000 0.841 92 K HN -0.087 nan 8.250 nan 0.000 0.523 93 H N 3.105 122.212 119.070 0.062 0.000 2.897 93 H HA -0.050 4.506 4.556 0.000 0.000 0.347 93 H C 0.836 176.181 175.328 0.029 0.000 1.068 93 H CA 0.981 57.046 56.048 0.029 0.000 1.426 93 H CB 1.293 31.094 29.762 0.066 0.000 1.410 93 H HN 0.430 nan 8.280 nan 0.000 0.597 94 Q N 3.017 122.748 119.800 -0.115 0.000 2.291 94 Q HA -0.103 4.237 4.340 0.000 0.000 0.205 94 Q C 0.692 176.964 176.000 0.453 0.000 0.970 94 Q CA 1.310 57.158 55.803 0.075 0.000 0.876 94 Q CB -0.011 28.651 28.738 -0.127 0.000 0.935 94 Q HN 0.403 nan 8.270 nan 0.000 0.455 95 F N 0.713 120.987 119.950 0.540 0.000 2.797 95 F HA 0.381 4.908 4.527 0.000 0.000 0.302 95 F C 2.068 177.968 175.800 0.167 0.000 1.130 95 F CA -0.486 57.700 58.000 0.310 0.000 1.387 95 F CB -0.426 38.713 39.000 0.231 0.000 1.107 95 F HN 0.202 nan 8.300 nan 0.000 0.577 96 A N 1.004 124.059 122.820 0.392 0.000 2.121 96 A HA -0.139 4.181 4.320 0.000 0.000 0.218 96 A C 2.100 179.729 177.584 0.074 0.000 1.154 96 A CA 0.954 53.156 52.037 0.275 0.000 0.679 96 A CB -1.261 17.821 19.000 0.136 0.000 0.795 96 A HN 0.650 nan 8.150 nan 0.000 0.458 97 W N 0.819 122.138 121.300 0.032 0.000 2.338 97 W HA -0.107 4.553 4.660 0.000 0.000 0.304 97 W C -1.555 174.831 176.519 -0.222 0.000 1.212 97 W CA 1.531 58.809 57.345 -0.111 0.000 1.264 97 W CB -2.199 27.217 29.460 -0.074 0.000 1.142 97 W HN 0.295 nan 8.180 nan 0.000 0.512 98 P HA -0.098 nan 4.420 nan 0.000 0.230 98 P C 0.881 177.599 177.300 -0.969 0.000 1.158 98 P CA 1.306 63.670 63.100 -1.226 0.000 0.769 98 P CB -0.649 29.946 31.700 -1.842 0.000 0.807 99 F N -1.343 118.471 119.950 -0.227 0.000 2.704 99 F HA 0.296 4.823 4.527 0.000 0.000 0.304 99 F C 2.114 177.855 175.800 -0.097 0.000 1.094 99 F CA -0.151 57.757 58.000 -0.154 0.000 1.275 99 F CB -0.397 38.523 39.000 -0.133 0.000 1.073 99 F HN -0.248 nan 8.300 nan 0.000 0.586 100 R N 0.625 121.113 120.500 -0.020 0.000 2.235 100 R HA 0.012 4.352 4.340 0.000 0.000 0.213 100 R C 0.407 176.785 176.300 0.130 0.000 1.059 100 R CA 0.637 56.709 56.100 -0.047 0.000 0.997 100 R CB -0.037 30.019 30.300 -0.407 0.000 0.884 100 R HN 0.280 nan 8.270 nan 0.000 0.462 101 Q N 0.064 119.898 119.800 0.056 0.000 2.456 101 Q HA 0.414 4.754 4.340 0.000 0.000 0.284 101 Q C -3.074 172.923 176.000 -0.004 0.000 1.061 101 Q CA -2.945 52.888 55.803 0.050 0.000 0.799 101 Q CB 1.331 30.095 28.738 0.042 0.000 1.445 101 Q HN -0.255 nan 8.270 nan 0.000 0.411 102 P HA 0.035 nan 4.420 nan 0.000 0.267 102 P C -0.230 177.019 177.300 -0.086 0.000 1.200 102 P CA -0.253 62.828 63.100 -0.032 0.000 0.772 102 P CB 0.374 32.067 31.700 -0.011 0.000 0.855 103 V N 3.561 123.377 119.914 -0.163 0.000 2.458 103 V HA -0.048 4.072 4.120 0.000 0.000 0.287 103 V C 0.909 176.858 176.094 -0.240 0.000 1.009 103 V CA 0.644 62.746 62.300 -0.330 0.000 1.091 103 V CB -0.289 31.070 31.823 -0.773 0.000 0.960 103 V HN 0.548 nan 8.190 nan 0.000 0.476 104 D N 4.843 125.137 120.400 -0.177 0.000 2.468 104 D HA 0.360 5.000 4.640 0.000 0.000 0.218 104 D C 0.914 177.146 176.300 -0.114 0.000 1.155 104 D CA 0.143 54.088 54.000 -0.091 0.000 0.924 104 D CB 1.591 42.358 40.800 -0.055 0.000 1.029 104 D HN 0.582 nan 8.370 nan 0.000 0.515 105 A N 3.322 126.092 122.820 -0.084 0.000 1.972 105 A HA -0.113 4.207 4.320 0.000 0.000 0.219 105 A C 2.183 179.759 177.584 -0.012 0.000 1.169 105 A CA 0.957 52.940 52.037 -0.090 0.000 0.635 105 A CB -0.145 18.878 19.000 0.038 0.000 0.810 105 A HN 0.482 nan 8.150 nan 0.000 0.446 106 V N 0.249 120.170 119.914 0.013 0.000 2.323 106 V HA -0.184 3.937 4.120 0.000 0.000 0.244 106 V C 2.452 178.545 176.094 -0.002 0.000 1.041 106 V CA 2.023 64.332 62.300 0.013 0.000 1.025 106 V CB -0.492 31.339 31.823 0.013 0.000 0.656 106 V HN 0.393 nan 8.190 nan 0.000 0.451 107 K N -0.128 120.264 120.400 -0.014 0.000 2.148 107 K HA -0.011 4.309 4.320 0.000 0.000 0.204 107 K C 1.663 178.253 176.600 -0.018 0.000 1.050 107 K CA 0.987 57.265 56.287 -0.015 0.000 0.942 107 K CB -0.411 32.078 32.500 -0.019 0.000 0.724 107 K HN 0.284 nan 8.250 nan 0.000 0.446 108 L N -0.206 120.997 121.223 -0.033 0.000 2.592 108 L HA 0.199 4.539 4.340 0.000 0.000 0.227 108 L C 0.816 177.682 176.870 -0.007 0.000 1.127 108 L CA 0.633 55.455 54.840 -0.029 0.000 0.884 108 L CB -0.646 41.370 42.059 -0.071 0.000 1.065 108 L HN 0.393 nan 8.230 nan 0.000 0.457 109 G N 0.473 109.273 108.800 0.000 0.000 2.272 109 G HA2 -0.241 3.719 3.960 0.000 0.000 0.280 109 G HA3 -0.241 3.719 3.960 0.000 0.000 0.280 109 G C -0.104 174.823 174.900 0.046 0.000 1.067 109 G CA -0.051 45.063 45.100 0.023 0.000 0.902 109 G HN 0.116 nan 8.290 nan 0.000 0.500 110 L N 0.939 122.187 121.223 0.041 0.000 2.709 110 L HA 0.342 4.682 4.340 0.000 0.000 0.236 110 L C -0.529 176.402 176.870 0.101 0.000 1.266 110 L CA -2.247 52.648 54.840 0.092 0.000 0.987 110 L CB 0.825 42.889 42.059 0.008 0.000 1.306 110 L HN 0.017 nan 8.230 nan 0.000 0.467 111 P HA -0.156 nan 4.420 nan 0.000 0.223 111 P C 0.516 177.888 177.300 0.120 0.000 1.144 111 P CA 1.165 64.326 63.100 0.101 0.000 0.783 111 P CB 0.341 32.088 31.700 0.078 0.000 0.771 112 D N -2.233 118.258 120.400 0.151 0.000 2.349 112 D HA -0.123 4.518 4.640 0.000 0.000 0.214 112 D C 1.838 178.207 176.300 0.115 0.000 1.063 112 D CA -0.342 53.747 54.000 0.149 0.000 0.847 112 D CB -1.126 39.776 40.800 0.171 0.000 0.933 112 D HN 0.091 nan 8.370 nan 0.000 0.513 113 Y N 1.925 122.154 120.300 -0.118 0.000 2.040 113 Y HA -0.330 4.220 4.550 0.000 0.000 0.275 113 Y C 2.048 177.721 175.900 -0.377 0.000 1.171 113 Y CA 2.205 59.998 58.100 -0.512 0.000 1.123 113 Y CB -0.356 37.648 38.460 -0.761 0.000 0.963 113 Y HN 0.117 nan 8.280 nan 0.000 0.493 114 H N -0.182 118.868 119.070 -0.033 0.000 2.547 114 H HA 0.030 4.586 4.556 0.000 0.000 0.272 114 H C 1.884 177.168 175.328 -0.073 0.000 0.989 114 H CA 0.995 57.005 56.048 -0.064 0.000 1.214 114 H CB 0.153 29.938 29.762 0.039 0.000 1.389 114 H HN 0.478 nan 8.280 nan 0.000 0.577 115 K N 0.144 120.568 120.400 0.040 0.000 2.155 115 K HA 0.014 4.335 4.320 0.000 0.000 0.203 115 K C 1.912 178.500 176.600 -0.020 0.000 1.052 115 K CA 0.743 57.044 56.287 0.023 0.000 0.948 115 K CB 0.490 33.015 32.500 0.042 0.000 0.728 115 K HN 0.193 nan 8.250 nan 0.000 0.448 116 I N 0.569 121.099 120.570 -0.068 0.000 2.556 116 I HA -0.047 4.124 4.170 0.000 0.000 0.251 116 I C 0.506 176.536 176.117 -0.145 0.000 1.105 116 I CA 0.237 61.500 61.300 -0.062 0.000 1.436 116 I CB 0.362 38.384 38.000 0.037 0.000 1.139 116 I HN -0.023 nan 8.210 nan 0.000 0.438 117 I N 2.207 122.568 120.570 -0.349 0.000 2.304 117 I HA 0.114 4.284 4.170 0.000 0.000 0.291 117 I C 0.828 176.832 176.117 -0.188 0.000 1.018 117 I CA 0.036 61.121 61.300 -0.359 0.000 1.260 117 I CB 1.238 38.779 38.000 -0.766 0.000 1.390 117 I HN 0.114 nan 8.210 nan 0.000 0.475 118 K N 4.401 124.749 120.400 -0.086 0.000 2.262 118 K HA 0.109 4.429 4.320 0.000 0.000 0.200 118 K C 0.242 176.843 176.600 0.002 0.000 1.049 118 K CA 0.673 56.947 56.287 -0.022 0.000 0.979 118 K CB 0.255 32.747 32.500 -0.013 0.000 0.773 118 K HN 0.541 nan 8.250 nan 0.000 0.474 119 Q N 1.096 120.891 119.800 -0.008 0.000 2.798 119 Q HA 0.271 4.611 4.340 0.000 0.000 0.250 119 Q C -2.487 173.521 176.000 0.014 0.000 1.006 119 Q CA -1.667 54.141 55.803 0.008 0.000 0.759 119 Q CB 1.549 30.288 28.738 0.003 0.000 1.201 119 Q HN -0.036 nan 8.270 nan 0.000 0.486 125 T N 2.056 116.581 114.554 -0.048 0.000 2.737 125 T HA 0.036 4.386 4.350 0.000 0.000 0.265 125 T C 2.381 176.979 174.700 -0.170 0.000 1.038 125 T CA 1.412 63.435 62.100 -0.128 0.000 1.144 125 T CB -0.174 68.613 68.868 -0.135 0.000 0.866 125 T HN 0.252 nan 8.240 nan 0.000 0.434 126 I N 0.924 121.397 120.570 -0.161 0.000 2.208 126 I HA -0.205 3.966 4.170 0.000 0.000 0.245 126 I C 2.615 178.676 176.117 -0.095 0.000 1.097 126 I CA 1.374 62.592 61.300 -0.137 0.000 1.363 126 I CB -0.334 37.430 38.000 -0.394 0.000 1.051 126 I HN 0.202 nan 8.210 nan 0.000 0.413 127 K N 1.222 121.538 120.400 -0.141 0.000 2.057 127 K HA -0.229 4.091 4.320 0.000 0.000 0.207 127 K C 2.396 178.854 176.600 -0.237 0.000 1.049 127 K CA 1.418 57.580 56.287 -0.209 0.000 0.931 127 K CB -0.115 32.160 32.500 -0.376 0.000 0.714 127 K HN 0.121 nan 8.250 nan 0.000 0.440 128 R N 0.512 120.888 120.500 -0.207 0.000 2.092 128 R HA -0.084 4.256 4.340 0.000 0.000 0.231 128 R C 2.125 178.309 176.300 -0.194 0.000 1.119 128 R CA 1.294 57.283 56.100 -0.185 0.000 0.970 128 R CB -0.008 30.198 30.300 -0.156 0.000 0.864 128 R HN 0.171 nan 8.270 nan 0.000 0.440 129 R N 0.175 120.531 120.500 -0.241 0.000 2.081 129 R HA -0.077 4.263 4.340 0.000 0.000 0.235 129 R C 2.381 178.590 176.300 -0.152 0.000 1.131 129 R CA 1.399 57.313 56.100 -0.309 0.000 0.960 129 R CB -0.313 29.580 30.300 -0.679 0.000 0.856 129 R HN 0.240 nan 8.270 nan 0.000 0.436 130 L N 0.612 121.780 121.223 -0.091 0.000 2.056 130 L HA -0.168 4.172 4.340 0.000 0.000 0.207 130 L C 2.104 178.807 176.870 -0.278 0.000 1.078 130 L CA 1.423 56.184 54.840 -0.133 0.000 0.749 130 L CB -0.323 41.515 42.059 -0.368 0.000 0.901 130 L HN 0.208 nan 8.230 nan 0.000 0.433 131 E N -0.120 119.890 120.200 -0.317 0.000 2.204 131 E HA -0.149 4.201 4.350 0.000 0.000 0.195 131 E C 1.119 177.692 176.600 -0.044 0.000 0.990 131 E CA 0.798 57.112 56.400 -0.142 0.000 0.821 131 E CB 0.010 29.648 29.700 -0.103 0.000 0.750 131 E HN 0.461 nan 8.360 nan 0.000 0.477 132 N N 0.602 119.272 118.700 -0.050 0.000 2.214 132 N HA 0.043 4.783 4.740 0.000 0.000 0.214 132 N C -0.565 174.958 175.510 0.022 0.000 1.132 132 N CA 0.038 53.082 53.050 -0.010 0.000 0.856 132 N CB 0.673 39.147 38.487 -0.022 0.000 1.020 132 N HN 0.081 nan 8.380 nan 0.000 0.509 133 N N 0.467 119.186 118.700 0.032 0.000 2.747 133 N HA -0.260 4.480 4.740 0.000 0.000 0.249 133 N C 0.575 176.124 175.510 0.065 0.000 1.107 133 N CA 0.426 53.513 53.050 0.060 0.000 0.707 133 N CB -1.832 36.685 38.487 0.050 0.000 1.054 133 N HN 0.518 nan 8.380 nan 0.000 0.555 134 Y N 0.522 120.749 120.300 -0.122 0.000 2.165 134 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 134 Y C 0.607 176.440 175.900 -0.112 0.000 1.155 134 Y CA 1.536 59.520 58.100 -0.193 0.000 1.164 134 Y CB -0.047 38.169 38.460 -0.405 0.000 0.978 134 Y HN 0.188 nan 8.280 nan 0.000 0.513 135 Y N 0.333 120.725 120.300 0.153 0.000 2.442 135 Y HA -0.139 4.411 4.550 0.000 0.000 0.330 135 Y C 1.281 177.245 175.900 0.106 0.000 1.129 135 Y CA -0.248 57.920 58.100 0.113 0.000 1.365 135 Y CB 0.094 38.666 38.460 0.186 0.000 1.233 135 Y HN 0.357 nan 8.280 nan 0.000 0.529 136 W N 2.669 123.993 121.300 0.041 0.000 2.436 136 W HA 0.211 4.872 4.660 0.000 0.000 0.284 136 W C -0.247 176.307 176.519 0.058 0.000 1.225 136 W CA 1.312 58.661 57.345 0.007 0.000 1.271 136 W CB 0.350 29.791 29.460 -0.030 0.000 1.114 136 W HN 0.552 nan 8.180 nan 0.000 0.559 137 A N -1.602 121.370 122.820 0.253 0.000 2.609 137 A HA 0.548 4.868 4.320 0.000 0.000 0.291 137 A C 0.341 177.990 177.584 0.109 0.000 1.096 137 A CA 0.090 52.198 52.037 0.118 0.000 0.684 137 A CB 0.489 19.569 19.000 0.134 0.000 1.282 137 A HN 0.107 nan 8.150 nan 0.000 0.412 138 A N 0.516 123.374 122.820 0.064 0.000 1.940 138 A HA -0.038 4.282 4.320 0.000 0.000 0.219 138 A C 2.328 179.936 177.584 0.040 0.000 1.176 138 A CA 2.865 54.929 52.037 0.046 0.000 0.631 138 A CB -1.126 17.907 19.000 0.054 0.000 0.814 138 A HN 1.986 nan 8.150 nan 0.000 0.446 139 S N -0.216 115.523 115.700 0.066 0.000 2.382 139 S HA -0.212 4.258 4.470 0.000 0.000 0.228 139 S C 1.682 176.330 174.600 0.080 0.000 1.027 139 S CA 1.476 59.725 58.200 0.082 0.000 0.991 139 S CB -0.462 62.790 63.200 0.088 0.000 0.823 139 S HN 0.675 nan 8.310 nan 0.000 0.469 140 E N 0.348 120.597 120.200 0.082 0.000 2.106 140 E HA -0.027 4.323 4.350 0.000 0.000 0.192 140 E C 1.497 178.043 176.600 -0.091 0.000 0.984 140 E CA 0.711 57.174 56.400 0.106 0.000 0.806 140 E CB -0.168 29.712 29.700 0.300 0.000 0.750 140 E HN 0.612 nan 8.360 nan 0.000 0.458 144 D N -0.059 120.345 120.400 0.007 0.000 2.117 144 D HA -0.030 4.611 4.640 0.000 0.000 0.198 144 D C 1.304 177.449 176.300 -0.259 0.000 0.982 144 D CA 1.056 55.000 54.000 -0.094 0.000 0.828 144 D CB -0.107 40.648 40.800 -0.074 0.000 0.967 144 D HN 0.202 nan 8.370 nan 0.000 0.464 145 F N 1.096 120.862 119.950 -0.308 0.000 2.095 145 F HA -0.190 4.337 4.527 0.000 0.000 0.298 145 F C 2.254 177.701 175.800 -0.588 0.000 1.104 145 F CA 1.253 58.869 58.000 -0.640 0.000 1.232 145 F CB -0.713 37.677 39.000 -1.017 0.000 0.987 145 F HN -0.044 nan 8.300 nan 0.000 0.475 146 N N -0.615 118.054 118.700 -0.052 0.000 2.104 146 N HA -0.133 4.607 4.740 0.000 0.000 0.190 146 N C 0.814 176.331 175.510 0.011 0.000 1.024 146 N CA 1.370 54.469 53.050 0.082 0.000 0.853 146 N CB -0.329 38.248 38.487 0.149 0.000 1.008 146 N HN 0.078 nan 8.380 nan 0.000 0.424 150 T N 1.568 116.088 114.554 -0.056 0.000 2.720 150 T HA -0.163 4.187 4.350 0.000 0.000 0.268 150 T C 1.600 176.312 174.700 0.020 0.000 1.037 150 T CA 2.053 64.190 62.100 0.062 0.000 1.144 150 T CB -0.353 68.584 68.868 0.116 0.000 0.864 150 T HN 0.119 nan 8.240 nan 0.000 0.444 151 N N 0.699 119.390 118.700 -0.016 0.000 2.094 151 N HA -0.111 4.629 4.740 0.000 0.000 0.191 151 N C 2.149 177.709 175.510 0.084 0.000 1.023 151 N CA 1.046 54.108 53.050 0.019 0.000 0.857 151 N CB -1.080 37.420 38.487 0.021 0.000 1.013 151 N HN 0.448 nan 8.380 nan 0.000 0.426 152 C N 0.471 119.785 119.300 0.023 0.000 2.432 152 C HA -0.116 4.345 4.460 0.000 0.000 0.277 152 C C 2.400 177.457 174.990 0.112 0.000 1.249 152 C CA 0.458 59.526 59.018 0.084 0.000 1.725 152 C CB -1.371 26.392 27.740 0.038 0.000 2.028 152 C HN 0.389 nan 8.230 nan 0.000 0.477 153 Y N 1.143 121.523 120.300 0.133 0.000 2.242 153 Y HA 0.017 4.567 4.550 0.000 0.000 0.291 153 Y C 2.354 178.292 175.900 0.064 0.000 1.137 153 Y CA 1.359 59.507 58.100 0.079 0.000 1.181 153 Y CB -0.872 37.622 38.460 0.057 0.000 0.989 153 Y HN 0.313 nan 8.280 nan 0.000 0.527 154 I N -1.842 118.856 120.570 0.213 0.000 2.233 154 I HA -0.303 3.867 4.170 0.000 0.000 0.243 154 I C 2.219 178.400 176.117 0.106 0.000 1.093 154 I CA 1.427 62.807 61.300 0.134 0.000 1.380 154 I CB -0.418 37.640 38.000 0.097 0.000 1.067 154 I HN 0.117 nan 8.210 nan 0.000 0.413 155 Y N 1.785 122.104 120.300 0.032 0.000 2.184 155 Y HA 0.006 4.557 4.550 0.000 0.000 0.290 155 Y C 1.419 177.354 175.900 0.057 0.000 1.129 155 Y CA 0.845 58.959 58.100 0.024 0.000 1.144 155 Y CB -0.120 38.366 38.460 0.044 0.000 0.995 155 Y HN 0.107 nan 8.280 nan 0.000 0.513 156 N N 1.644 120.371 118.700 0.045 0.000 2.467 156 N HA 0.030 4.770 4.740 0.000 0.000 0.262 156 N C -0.462 175.012 175.510 -0.060 0.000 1.234 156 N CA -0.130 52.911 53.050 -0.015 0.000 0.952 156 N CB 0.615 39.169 38.487 0.112 0.000 1.158 156 N HN 0.013 nan 8.380 nan 0.000 0.463 157 K N 1.552 121.913 120.400 -0.065 0.000 2.355 157 K HA 0.136 4.456 4.320 0.000 0.000 0.270 157 K C -1.401 175.195 176.600 -0.006 0.000 1.003 157 K CA -1.490 54.769 56.287 -0.047 0.000 0.957 157 K CB 0.075 32.550 32.500 -0.043 0.000 0.939 157 K HN 0.284 nan 8.250 nan 0.000 0.482 158 P HA -0.159 nan 4.420 nan 0.000 0.217 158 P C 0.516 177.819 177.300 0.004 0.000 1.148 158 P CA 1.336 64.438 63.100 0.004 0.000 0.828 158 P CB 0.153 31.847 31.700 -0.010 0.000 0.783 159 T N -5.418 109.135 114.554 -0.002 0.000 3.081 159 T HA 0.010 4.360 4.350 0.000 0.000 0.255 159 T C 0.750 175.452 174.700 0.002 0.000 1.113 159 T CA -0.179 61.920 62.100 -0.001 0.000 1.082 159 T CB -0.700 68.166 68.868 -0.004 0.000 0.939 159 T HN -0.032 nan 8.240 nan 0.000 0.506 160 D N 2.392 122.795 120.400 0.006 0.000 2.493 160 D HA -0.020 4.620 4.640 0.000 0.000 0.240 160 D C 0.556 176.855 176.300 -0.002 0.000 1.142 160 D CA 0.032 54.037 54.000 0.008 0.000 0.872 160 D CB 0.693 41.502 40.800 0.015 0.000 1.173 160 D HN 0.106 nan 8.370 nan 0.000 0.467 161 D N 3.477 123.869 120.400 -0.012 0.000 2.309 161 D HA -0.143 4.497 4.640 0.000 0.000 0.212 161 D C 1.843 178.087 176.300 -0.092 0.000 0.968 161 D CA 0.240 54.211 54.000 -0.049 0.000 0.882 161 D CB 0.089 40.867 40.800 -0.037 0.000 0.918 161 D HN 0.559 nan 8.370 nan 0.000 0.503 162 I N 0.497 121.025 120.570 -0.071 0.000 2.264 162 I HA -0.262 3.908 4.170 0.000 0.000 0.248 162 I C 1.990 178.127 176.117 0.033 0.000 1.111 162 I CA 0.819 62.064 61.300 -0.092 0.000 1.382 162 I CB 0.171 38.090 38.000 -0.135 0.000 1.060 162 I HN -0.179 nan 8.210 nan 0.000 0.418 163 V N 1.175 121.126 119.914 0.062 0.000 2.287 163 V HA -0.229 3.891 4.120 0.000 0.000 0.248 163 V C 1.610 177.773 176.094 0.115 0.000 1.053 163 V CA 1.076 63.469 62.300 0.155 0.000 1.027 163 V CB -0.678 31.232 31.823 0.144 0.000 0.646 163 V HN 0.233 nan 8.190 nan 0.000 0.447 167 Q N 0.378 120.196 119.800 0.030 0.000 2.061 167 Q HA -0.128 4.213 4.340 0.000 0.000 0.204 167 Q C 1.922 177.862 176.000 -0.100 0.000 0.984 167 Q CA 2.274 58.060 55.803 -0.030 0.000 0.846 167 Q CB -0.297 28.428 28.738 -0.022 0.000 0.902 167 Q HN 0.712 nan 8.270 nan 0.000 0.421 168 T N 1.561 116.090 114.554 -0.041 0.000 2.652 168 T HA -0.144 4.206 4.350 0.000 0.000 0.267 168 T C 1.900 176.546 174.700 -0.090 0.000 1.039 168 T CA 1.081 63.188 62.100 0.012 0.000 1.153 168 T CB -0.292 68.714 68.868 0.230 0.000 0.863 168 T HN 0.174 nan 8.240 nan 0.000 0.428 169 L N 0.578 121.704 121.223 -0.163 0.000 2.046 169 L HA -0.095 4.245 4.340 0.000 0.000 0.208 169 L C 2.788 179.477 176.870 -0.303 0.000 1.077 169 L CA 1.435 56.148 54.840 -0.211 0.000 0.747 169 L CB -0.505 41.496 42.059 -0.097 0.000 0.896 169 L HN 0.336 nan 8.230 nan 0.000 0.432 170 E N 0.462 120.236 120.200 -0.710 0.000 2.106 170 E HA -0.226 4.125 4.350 0.000 0.000 0.192 170 E C 2.133 178.638 176.600 -0.157 0.000 0.984 170 E CA 1.045 57.022 56.400 -0.705 0.000 0.806 170 E CB 0.186 29.328 29.700 -0.929 0.000 0.750 170 E HN 0.382 nan 8.360 nan 0.000 0.458 171 K N 0.089 120.410 120.400 -0.132 0.000 2.097 171 K HA -0.107 4.213 4.320 0.000 0.000 0.205 171 K C 2.121 178.707 176.600 -0.024 0.000 1.050 171 K CA 1.221 57.477 56.287 -0.053 0.000 0.938 171 K CB -0.051 32.423 32.500 -0.043 0.000 0.718 171 K HN 0.206 nan 8.250 nan 0.000 0.442 172 I N 0.332 120.891 120.570 -0.018 0.000 2.252 172 I HA -0.256 3.914 4.170 0.000 0.000 0.245 172 I C 2.200 178.328 176.117 0.019 0.000 1.102 172 I CA 0.916 62.221 61.300 0.008 0.000 1.385 172 I CB -0.249 37.764 38.000 0.021 0.000 1.064 172 I HN 0.069 nan 8.210 nan 0.000 0.414 173 F N 1.810 121.695 119.950 -0.108 0.000 2.091 173 F HA -0.250 4.277 4.527 0.000 0.000 0.299 173 F C 2.161 177.907 175.800 -0.090 0.000 1.103 173 F CA 1.798 59.716 58.000 -0.136 0.000 1.228 173 F CB -0.381 38.540 39.000 -0.131 0.000 0.984 173 F HN -0.113 nan 8.300 nan 0.000 0.477 174 L N -0.252 120.831 121.223 -0.232 0.000 2.056 174 L HA -0.206 4.134 4.340 0.000 0.000 0.207 174 L C 2.572 179.323 176.870 -0.198 0.000 1.078 174 L CA 1.464 56.139 54.840 -0.275 0.000 0.749 174 L CB -0.857 41.160 42.059 -0.071 0.000 0.901 174 L HN 0.214 nan 8.230 nan 0.000 0.433 175 Q N 0.400 120.133 119.800 -0.112 0.000 2.077 175 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 175 Q C 2.161 178.120 176.000 -0.067 0.000 0.989 175 Q CA 1.744 57.505 55.803 -0.069 0.000 0.853 175 Q CB 0.058 28.777 28.738 -0.032 0.000 0.907 175 Q HN 0.168 nan 8.270 nan 0.000 0.418 176 K N -0.737 119.611 120.400 -0.087 0.000 2.103 176 K HA -0.005 4.315 4.320 0.000 0.000 0.204 176 K C 2.115 178.727 176.600 0.019 0.000 1.052 176 K CA 0.944 57.228 56.287 -0.005 0.000 0.945 176 K CB -0.717 31.755 32.500 -0.047 0.000 0.722 176 K HN 0.137 nan 8.250 nan 0.000 0.443 177 V N 1.953 121.744 119.914 -0.205 0.000 2.392 177 V HA -0.251 3.869 4.120 0.000 0.000 0.249 177 V C 2.417 178.429 176.094 -0.138 0.000 1.059 177 V CA 1.961 64.129 62.300 -0.220 0.000 1.051 177 V CB -0.792 30.750 31.823 -0.467 0.000 0.658 177 V HN 0.287 nan 8.190 nan 0.000 0.455 178 A N -0.819 121.928 122.820 -0.123 0.000 1.972 178 A HA -0.079 4.242 4.320 0.000 0.000 0.219 178 A C 1.714 179.241 177.584 -0.095 0.000 1.169 178 A CA 1.480 53.460 52.037 -0.094 0.000 0.635 178 A CB -0.257 18.700 19.000 -0.072 0.000 0.810 178 A HN 0.547 nan 8.150 nan 0.000 0.446 182 Q N 0.000 119.723 119.800 -0.129 0.000 2.315 182 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 182 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 182 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 182 Q HN 0.000 nan 8.270 nan 0.000 0.481