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 2c3v_1_B DATA FIRST_RESID 81 DATA SEQUENCE MASGDATDIT IYYKTGWTHP HIHYSLNQGA WTTLPGVPLT KSXXXXYVKV DATA SEQUENCE TIEAEEGSQL RAAFNNGSGQ WDNNQGRDYD FSSGVHTLAD GRILSGTP 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 81 M HA 0.000 nan 4.480 nan 0.000 0.227 81 M C 0.000 176.296 176.300 -0.006 0.000 1.140 81 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 81 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 82 A N 1.760 124.576 122.820 -0.007 0.000 2.340 82 A HA 0.668 4.988 4.320 0.001 0.000 0.268 82 A C 0.285 177.867 177.584 -0.003 0.000 1.100 82 A CA 0.095 52.129 52.037 -0.005 0.000 0.803 82 A CB 0.074 19.071 19.000 -0.005 0.000 1.043 82 A HN 0.650 nan 8.150 nan 0.000 0.488 83 S N 1.265 116.964 115.700 -0.002 0.000 2.558 83 S HA 0.432 4.902 4.470 0.001 0.000 0.288 83 S C 0.535 175.134 174.600 -0.002 0.000 1.318 83 S CA -0.058 58.142 58.200 -0.001 0.000 1.056 83 S CB 0.575 63.774 63.200 -0.001 0.000 0.853 83 S HN 1.371 nan 8.310 nan 0.000 0.505 84 G N 0.574 109.373 108.800 -0.002 0.000 2.412 84 G HA2 0.337 4.298 3.960 0.001 0.000 0.318 84 G HA3 0.337 4.298 3.960 0.001 0.000 0.318 84 G C -0.655 174.241 174.900 -0.007 0.000 1.146 84 G CA -0.749 44.348 45.100 -0.005 0.000 0.882 84 G HN 0.836 nan 8.290 nan 0.000 0.501 85 D N 1.055 121.447 120.400 -0.012 0.000 2.425 85 D HA 0.193 4.834 4.640 0.001 0.000 0.247 85 D C 1.430 177.722 176.300 -0.013 0.000 1.147 85 D CA 0.158 54.150 54.000 -0.014 0.000 0.879 85 D CB 1.545 42.333 40.800 -0.019 0.000 1.179 85 D HN 0.278 nan 8.370 nan 0.000 0.456 86 A N 2.959 125.773 122.820 -0.008 0.000 2.015 86 A HA -0.136 4.185 4.320 0.001 0.000 0.219 86 A C 1.769 179.351 177.584 -0.004 0.000 1.163 86 A CA 2.146 54.181 52.037 -0.004 0.000 0.646 86 A CB -0.065 18.935 19.000 -0.001 0.000 0.806 86 A HN 0.723 nan 8.150 nan 0.000 0.448 87 T N -5.064 109.484 114.554 -0.010 0.000 3.051 87 T HA 0.141 4.491 4.350 0.001 0.000 0.254 87 T C -0.129 174.558 174.700 -0.021 0.000 0.916 87 T CA 0.082 62.175 62.100 -0.010 0.000 0.894 87 T CB -0.245 68.618 68.868 -0.008 0.000 1.251 87 T HN 0.084 nan 8.240 nan 0.000 0.517 88 D N 1.845 122.226 120.400 -0.032 0.000 2.488 88 D HA 0.230 4.870 4.640 0.001 0.000 0.238 88 D C -0.214 176.048 176.300 -0.063 0.000 1.138 88 D CA 0.302 54.272 54.000 -0.050 0.000 0.873 88 D CB 0.612 41.381 40.800 -0.053 0.000 1.183 88 D HN 0.476 nan 8.370 nan 0.000 0.458 89 I N 2.258 122.779 120.570 -0.083 0.000 2.337 89 I HA 0.095 4.266 4.170 0.001 0.000 0.285 89 I C 0.217 176.243 176.117 -0.151 0.000 1.041 89 I CA -0.229 61.014 61.300 -0.094 0.000 1.199 89 I CB 0.809 38.758 38.000 -0.085 0.000 1.370 89 I HN -0.008 nan 8.210 nan 0.000 0.470 90 T N 7.347 121.815 114.554 -0.145 0.000 2.771 90 T HA 0.629 4.980 4.350 0.001 0.000 0.281 90 T C -0.126 174.472 174.700 -0.171 0.000 0.982 90 T CA -0.270 61.725 62.100 -0.176 0.000 0.978 90 T CB 1.234 70.028 68.868 -0.123 0.000 0.930 90 T HN 0.264 nan 8.240 nan 0.000 0.447 91 I N 3.329 123.741 120.570 -0.265 0.000 2.447 91 I HA 0.376 4.547 4.170 0.001 0.000 0.287 91 I C -1.104 174.893 176.117 -0.199 0.000 1.023 91 I CA -0.974 60.188 61.300 -0.231 0.000 1.083 91 I CB 1.572 39.287 38.000 -0.475 0.000 1.245 91 I HN 0.590 nan 8.210 nan 0.000 0.434 92 Y N 5.447 125.784 120.300 0.062 0.000 2.342 92 Y HA 0.426 4.976 4.550 0.001 0.000 0.334 92 Y C -0.631 175.391 175.900 0.202 0.000 1.067 92 Y CA -0.439 57.753 58.100 0.153 0.000 1.128 92 Y CB 1.352 39.917 38.460 0.174 0.000 1.200 92 Y HN 0.397 nan 8.280 nan 0.000 0.464 93 Y N 4.066 124.427 120.300 0.102 0.000 2.326 93 Y HA 0.318 4.869 4.550 0.001 0.000 0.329 93 Y C -0.566 175.179 175.900 -0.258 0.000 0.973 93 Y CA -1.843 56.149 58.100 -0.180 0.000 1.162 93 Y CB 1.036 39.285 38.460 -0.351 0.000 1.147 93 Y HN 0.457 nan 8.280 nan 0.000 0.456 94 K N 4.908 124.757 120.400 -0.919 0.000 2.363 94 K HA 0.264 4.584 4.320 0.001 0.000 0.289 94 K C -0.898 175.016 176.600 -1.143 0.000 1.063 94 K CA 0.472 56.045 56.287 -1.190 0.000 0.967 94 K CB 0.291 32.048 32.500 -1.237 0.000 0.987 94 K HN 0.865 nan 8.250 nan 0.000 0.473 95 T N 1.286 115.368 114.554 -0.787 0.000 2.889 95 T HA 0.444 4.794 4.350 0.001 0.000 0.315 95 T C 0.596 175.068 174.700 -0.380 0.000 1.291 95 T CA -0.330 61.356 62.100 -0.690 0.000 1.028 95 T CB 1.418 69.921 68.868 -0.609 0.000 1.235 95 T HN 0.530 nan 8.240 nan 0.000 0.491 96 G N 1.185 109.765 108.800 -0.367 0.000 2.939 96 G HA2 0.140 4.100 3.960 0.001 0.000 0.210 96 G HA3 0.140 4.100 3.960 0.001 0.000 0.210 96 G C 0.314 175.201 174.900 -0.021 0.000 1.160 96 G CA -0.291 44.702 45.100 -0.178 0.000 0.770 96 G HN 0.575 nan 8.290 nan 0.000 0.543 97 W N 1.482 122.745 121.300 -0.062 0.000 2.293 97 W HA 0.181 4.841 4.660 0.000 0.000 0.342 97 W C 1.416 177.904 176.519 -0.052 0.000 1.274 97 W CA -0.325 57.000 57.345 -0.032 0.000 1.290 97 W CB -0.076 29.391 29.460 0.011 0.000 1.176 97 W HN -0.103 nan 8.180 nan 0.000 0.570 98 T N 2.077 116.722 114.554 0.151 0.000 2.614 98 T HA -0.162 4.188 4.350 0.001 0.000 0.263 98 T C 0.652 175.230 174.700 -0.203 0.000 1.055 98 T CA 1.327 63.381 62.100 -0.076 0.000 1.162 98 T CB -0.262 68.530 68.868 -0.126 0.000 0.863 98 T HN 0.209 nan 8.240 nan 0.000 0.414 99 H N 1.685 120.768 119.070 0.021 0.000 2.410 99 H HA 0.276 4.832 4.556 0.000 0.000 0.232 99 H C -2.573 172.724 175.328 -0.051 0.000 1.535 99 H CA -2.111 53.929 56.048 -0.012 0.000 1.310 99 H CB 0.146 29.847 29.762 -0.102 0.000 1.518 99 H HN 0.356 nan 8.280 nan 0.000 0.545 100 P HA 0.060 nan 4.420 nan 0.000 0.271 100 P C -0.128 177.384 177.300 0.352 0.000 1.216 100 P CA 0.067 63.354 63.100 0.312 0.000 0.771 100 P CB 1.233 33.233 31.700 0.500 0.000 0.864 101 H N 1.510 120.626 119.070 0.077 0.000 2.621 101 H HA 0.548 5.104 4.556 0.001 0.000 0.360 101 H C -0.270 175.074 175.328 0.026 0.000 1.163 101 H CA -1.045 55.018 56.048 0.026 0.000 1.194 101 H CB 1.658 31.361 29.762 -0.097 0.000 1.649 101 H HN 0.364 nan 8.280 nan 0.000 0.532 102 I N 1.998 122.638 120.570 0.116 0.000 2.406 102 I HA 0.221 4.391 4.170 0.001 0.000 0.290 102 I C -0.971 175.227 176.117 0.135 0.000 0.999 102 I CA -0.722 60.539 61.300 -0.066 0.000 1.124 102 I CB 0.676 38.582 38.000 -0.158 0.000 1.289 102 I HN 0.556 nan 8.210 nan 0.000 0.441 103 H N 7.667 126.775 119.070 0.063 0.000 2.511 103 H HA 0.555 5.112 4.556 0.001 0.000 0.328 103 H C -1.740 173.877 175.328 0.481 0.000 1.044 103 H CA -0.328 55.890 56.048 0.283 0.000 1.212 103 H CB 0.805 30.827 29.762 0.433 0.000 1.428 103 H HN 0.513 nan 8.280 nan 0.000 0.483 104 Y N 1.136 121.354 120.300 -0.137 0.000 2.638 104 Y HA 0.577 5.126 4.550 -0.000 0.000 0.335 104 Y C -1.486 173.888 175.900 -0.876 0.000 1.155 104 Y CA -1.196 56.652 58.100 -0.420 0.000 1.046 104 Y CB 1.016 39.316 38.460 -0.266 0.000 1.303 104 Y HN 0.539 nan 8.280 nan 0.000 0.460 105 S N 2.240 117.224 115.700 -1.193 0.000 2.561 105 S HA 0.639 5.109 4.470 0.001 0.000 0.303 105 S C -1.960 172.422 174.600 -0.363 0.000 1.110 105 S CA -0.581 56.976 58.200 -1.071 0.000 1.034 105 S CB 1.015 63.202 63.200 -1.689 0.000 1.010 105 S HN 0.834 nan 8.310 nan 0.000 0.482 106 L N 5.472 126.600 121.223 -0.158 0.000 2.282 106 L HA 0.594 4.934 4.340 0.001 0.000 0.288 106 L C 0.097 176.923 176.870 -0.073 0.000 1.033 106 L CA 0.570 55.389 54.840 -0.036 0.000 0.807 106 L CB 0.381 42.477 42.059 0.063 0.000 1.209 106 L HN 0.883 nan 8.230 nan 0.000 0.423 107 N N 3.895 122.565 118.700 -0.049 0.000 2.754 107 N HA -0.259 4.481 4.740 0.001 0.000 0.248 107 N C 0.129 175.612 175.510 -0.045 0.000 1.093 107 N CA 1.309 54.339 53.050 -0.033 0.000 0.699 107 N CB -1.166 37.309 38.487 -0.020 0.000 1.016 107 N HN 0.866 nan 8.380 nan 0.000 0.552 108 Q N -4.043 115.716 119.800 -0.070 0.000 2.416 108 Q HA -0.216 4.125 4.340 0.001 0.000 0.235 108 Q C 0.936 176.890 176.000 -0.077 0.000 0.773 108 Q CA 1.455 57.222 55.803 -0.061 0.000 1.286 108 Q CB -1.640 27.090 28.738 -0.014 0.000 1.556 108 Q HN 0.680 nan 8.270 nan 0.000 0.650 109 G N 0.251 108.980 108.800 -0.118 0.000 2.489 109 G HA2 0.597 4.558 3.960 0.001 0.000 0.271 109 G HA3 0.597 4.558 3.960 0.001 0.000 0.271 109 G C 0.038 174.846 174.900 -0.153 0.000 1.427 109 G CA -0.149 44.886 45.100 -0.107 0.000 1.057 109 G HN 0.423 nan 8.290 nan 0.000 0.532 110 A N -1.256 121.503 122.820 -0.101 0.000 2.511 110 A HA 0.409 4.729 4.320 0.001 0.000 0.242 110 A C -0.464 177.020 177.584 -0.166 0.000 1.069 110 A CA -0.160 51.848 52.037 -0.049 0.000 0.763 110 A CB -0.123 18.867 19.000 -0.016 0.000 1.001 110 A HN 0.463 nan 8.150 nan 0.000 0.498 111 W N 1.242 122.474 121.300 -0.114 0.000 2.150 111 W HA 0.372 5.034 4.660 0.003 0.000 0.341 111 W C 1.289 177.711 176.519 -0.162 0.000 1.276 111 W CA 0.588 57.811 57.345 -0.204 0.000 1.238 111 W CB 0.457 29.823 29.460 -0.155 0.000 1.128 111 W HN 0.856 nan 8.180 nan 0.000 0.581 112 T N -0.989 113.530 114.554 -0.059 0.000 2.855 112 T HA 0.172 4.522 4.350 0.001 0.000 0.322 112 T C 0.446 175.281 174.700 0.225 0.000 1.088 112 T CA -0.513 61.577 62.100 -0.017 0.000 1.104 112 T CB 0.139 68.933 68.868 -0.124 0.000 0.996 112 T HN 0.472 nan 8.240 nan 0.000 0.549 113 T N 0.801 115.415 114.554 0.100 0.000 2.913 113 T HA 0.292 4.643 4.350 0.001 0.000 0.297 113 T C 1.529 176.265 174.700 0.059 0.000 1.029 113 T CA -1.013 61.136 62.100 0.082 0.000 1.104 113 T CB 0.712 69.600 68.868 0.033 0.000 0.964 113 T HN 0.582 nan 8.240 nan 0.000 0.532 114 L N 2.233 123.458 121.223 0.004 0.000 1.976 114 L HA -0.104 4.236 4.340 0.001 0.000 0.223 114 L C -0.351 176.460 176.870 -0.098 0.000 1.081 114 L CA 2.077 56.848 54.840 -0.115 0.000 0.784 114 L CB -1.372 40.636 42.059 -0.084 0.000 0.896 114 L HN 0.591 nan 8.230 nan 0.000 0.438 115 P HA -0.088 nan 4.420 nan 0.000 0.217 115 P C 0.670 178.038 177.300 0.113 0.000 1.148 115 P CA 1.639 64.807 63.100 0.114 0.000 0.828 115 P CB -0.086 31.736 31.700 0.203 0.000 0.783 116 G N -2.141 106.688 108.800 0.050 0.000 2.587 116 G HA2 -0.131 3.830 3.960 0.001 0.000 0.212 116 G HA3 -0.131 3.830 3.960 0.001 0.000 0.212 116 G C -0.860 173.911 174.900 -0.215 0.000 1.327 116 G CA -0.442 44.695 45.100 0.062 0.000 0.898 116 G HN 0.120 nan 8.290 nan 0.000 0.551 117 V N 2.041 121.865 119.914 -0.151 0.000 2.472 117 V HA 0.543 4.664 4.120 0.001 0.000 0.290 117 V C -1.774 174.168 176.094 -0.254 0.000 1.037 117 V CA -1.201 60.974 62.300 -0.207 0.000 0.908 117 V CB 1.708 33.539 31.823 0.012 0.000 0.985 117 V HN 0.663 nan 8.190 nan 0.000 0.454 118 P HA 0.069 nan 4.420 nan 0.000 0.264 118 P C -0.762 176.599 177.300 0.102 0.000 1.183 118 P CA 0.150 63.291 63.100 0.069 0.000 0.763 118 P CB 0.276 32.031 31.700 0.091 0.000 0.807 119 L N 3.182 124.512 121.223 0.178 0.000 2.307 119 L HA 0.335 4.675 4.340 0.001 0.000 0.282 119 L C 0.832 177.774 176.870 0.119 0.000 1.051 119 L CA 0.117 55.041 54.840 0.139 0.000 0.804 119 L CB 1.027 43.211 42.059 0.208 0.000 1.197 119 L HN 0.302 nan 8.230 nan 0.000 0.431 120 T N 1.451 116.045 114.554 0.066 0.000 2.928 120 T HA 0.353 4.703 4.350 0.001 0.000 0.284 120 T C 0.532 175.267 174.700 0.059 0.000 1.008 120 T CA -0.594 61.541 62.100 0.057 0.000 1.057 120 T CB 1.321 70.207 68.868 0.029 0.000 1.018 120 T HN 0.658 nan 8.240 nan 0.000 0.493 121 K N 2.352 122.787 120.400 0.059 0.000 2.395 121 K HA 0.367 4.688 4.320 0.001 0.000 0.283 121 K C 0.948 177.590 176.600 0.069 0.000 1.068 121 K CA -0.223 56.103 56.287 0.065 0.000 1.039 121 K CB -1.194 nan 32.500 nan 0.000 0.924 121 K HN 0.825 nan 8.250 nan 0.000 0.468 128 V N -0.668 119.383 119.914 0.228 0.000 3.158 128 V HA 0.845 4.965 4.120 0.001 0.000 0.315 128 V C -0.933 175.237 176.094 0.127 0.000 1.148 128 V CA -1.212 61.193 62.300 0.174 0.000 1.042 128 V CB 2.404 34.323 31.823 0.160 0.000 1.101 128 V HN 0.734 nan 8.190 nan 0.000 0.448 129 K N 0.043 120.442 120.400 -0.000 0.000 2.477 129 K HA 0.849 5.170 4.320 0.001 0.000 0.255 129 K C -2.163 174.353 176.600 -0.140 0.000 0.952 129 K CA -0.652 55.505 56.287 -0.217 0.000 0.826 129 K CB 2.706 34.956 32.500 -0.417 0.000 1.331 129 K HN 0.816 nan 8.250 nan 0.000 0.437 130 V N 1.379 121.171 119.914 -0.203 0.000 3.012 130 V HA 0.554 4.675 4.120 0.001 0.000 0.307 130 V C -1.752 174.215 176.094 -0.211 0.000 1.166 130 V CA -0.255 61.949 62.300 -0.160 0.000 0.974 130 V CB 2.592 34.346 31.823 -0.116 0.000 1.040 130 V HN 0.868 nan 8.190 nan 0.000 0.428 131 T N 6.805 121.258 114.554 -0.168 0.000 2.847 131 T HA 0.596 4.946 4.350 0.001 0.000 0.291 131 T C -0.615 173.996 174.700 -0.149 0.000 0.998 131 T CA -0.008 61.995 62.100 -0.163 0.000 0.967 131 T CB 0.886 69.678 68.868 -0.126 0.000 0.954 131 T HN 0.480 nan 8.240 nan 0.000 0.441 132 I N 3.226 123.682 120.570 -0.189 0.000 2.315 132 I HA 0.274 4.444 4.170 0.001 0.000 0.291 132 I C 0.555 176.605 176.117 -0.112 0.000 1.006 132 I CA -0.469 60.723 61.300 -0.179 0.000 1.265 132 I CB 1.073 38.869 38.000 -0.341 0.000 1.387 132 I HN 0.509 nan 8.210 nan 0.000 0.475 133 E N 5.631 125.791 120.200 -0.067 0.000 2.249 133 E HA 0.770 5.121 4.350 0.001 0.000 0.280 133 E C -0.631 175.951 176.600 -0.030 0.000 1.016 133 E CA -0.675 55.699 56.400 -0.044 0.000 0.830 133 E CB 1.913 31.595 29.700 -0.031 0.000 1.081 133 E HN 0.684 nan 8.360 nan 0.000 0.395 134 A N 2.272 125.078 122.820 -0.025 0.000 2.599 134 A HA 0.305 4.625 4.320 0.001 0.000 0.290 134 A C -0.922 176.657 177.584 -0.009 0.000 1.101 134 A CA -0.982 51.046 52.037 -0.014 0.000 0.674 134 A CB 0.896 19.886 19.000 -0.016 0.000 1.277 134 A HN 0.745 nan 8.150 nan 0.000 0.419 135 E N 0.926 121.123 120.200 -0.004 0.000 2.422 135 E HA 0.169 4.520 4.350 0.001 0.000 0.260 135 E C 0.077 176.678 176.600 0.001 0.000 1.108 135 E CA -0.152 56.247 56.400 -0.002 0.000 0.943 135 E CB 0.552 30.252 29.700 -0.000 0.000 0.961 135 E HN 0.617 nan 8.360 nan 0.000 0.443 136 E N 0.647 120.849 120.200 0.003 0.000 2.502 136 E HA 0.050 4.400 4.350 0.001 0.000 0.261 136 E C 0.617 177.223 176.600 0.011 0.000 0.974 136 E CA 1.152 57.556 56.400 0.007 0.000 0.936 136 E CB -0.004 29.700 29.700 0.006 0.000 0.926 136 E HN 0.808 nan 8.360 nan 0.000 0.459 137 G N 2.928 111.738 108.800 0.017 0.000 2.157 137 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 137 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 137 G C 0.159 175.074 174.900 0.024 0.000 0.979 137 G CA 0.223 45.336 45.100 0.022 0.000 0.650 137 G HN 0.542 nan 8.290 nan 0.000 0.529 138 S N 0.987 116.700 115.700 0.022 0.000 2.572 138 S HA 0.510 4.980 4.470 0.001 0.000 0.279 138 S C 0.245 174.868 174.600 0.038 0.000 1.341 138 S CA -0.020 58.192 58.200 0.021 0.000 1.043 138 S CB 1.093 64.299 63.200 0.010 0.000 0.887 138 S HN 0.439 nan 8.310 nan 0.000 0.516 139 Q N 1.760 121.580 119.800 0.034 0.000 2.365 139 Q HA 0.627 4.967 4.340 0.001 0.000 0.269 139 Q C -0.913 175.111 176.000 0.041 0.000 1.061 139 Q CA -0.886 54.949 55.803 0.052 0.000 0.816 139 Q CB 1.898 30.660 28.738 0.040 0.000 1.325 139 Q HN 0.548 nan 8.270 nan 0.000 0.446 140 L N -1.327 119.945 121.223 0.082 0.000 2.371 140 L HA 0.729 5.069 4.340 0.001 0.000 0.262 140 L C -0.905 176.035 176.870 0.116 0.000 1.006 140 L CA -0.768 54.103 54.840 0.053 0.000 0.818 140 L CB 1.856 43.923 42.059 0.014 0.000 1.354 140 L HN 0.439 nan 8.230 nan 0.000 0.415 141 R N 1.521 122.037 120.500 0.027 0.000 2.514 141 R HA 0.952 5.292 4.340 0.001 0.000 0.301 141 R C -1.029 175.358 176.300 0.144 0.000 0.962 141 R CA -0.596 55.573 56.100 0.115 0.000 0.882 141 R CB 2.041 32.399 30.300 0.098 0.000 1.143 141 R HN 1.031 nan 8.270 nan 0.000 0.452 142 A N 1.369 124.411 122.820 0.370 0.000 2.539 142 A HA 0.867 5.188 4.320 0.001 0.000 0.296 142 A C -1.537 176.290 177.584 0.405 0.000 1.073 142 A CA -0.650 51.585 52.037 0.330 0.000 0.700 142 A CB 2.044 21.170 19.000 0.211 0.000 1.296 142 A HN 0.726 nan 8.150 nan 0.000 0.405 143 A N 0.595 123.585 122.820 0.283 0.000 2.435 143 A HA 0.887 5.208 4.320 0.001 0.000 0.304 143 A C -1.289 176.296 177.584 0.002 0.000 1.064 143 A CA -0.429 51.850 52.037 0.403 0.000 0.727 143 A CB 0.786 20.190 19.000 0.673 0.000 1.284 143 A HN 0.801 nan 8.150 nan 0.000 0.415 144 F N 1.791 121.952 119.950 0.351 0.000 2.538 144 F HA 0.630 5.158 4.527 0.001 0.000 0.325 144 F C 0.655 176.424 175.800 -0.053 0.000 1.066 144 F CA -0.367 57.679 58.000 0.078 0.000 0.946 144 F CB 2.257 41.113 39.000 -0.240 0.000 1.199 144 F HN 0.772 nan 8.300 nan 0.000 0.473 145 N N -0.068 118.483 118.700 -0.249 0.000 2.823 145 N HA 0.140 4.880 4.740 0.001 0.000 0.251 145 N C -1.222 173.542 175.510 -1.243 0.000 1.392 145 N CA -0.814 51.592 53.050 -1.074 0.000 0.864 145 N CB 1.510 38.876 38.487 -1.868 0.000 1.481 145 N HN 0.773 nan 8.380 nan 0.000 0.508 146 N N -1.095 116.537 118.700 -1.780 0.000 2.383 146 N HA 0.176 4.916 4.740 0.001 0.000 0.192 146 N C 1.100 176.138 175.510 -0.787 0.000 1.141 146 N CA 0.418 52.599 53.050 -1.447 0.000 0.851 146 N CB 0.126 37.517 38.487 -1.827 0.000 0.976 146 N HN 0.881 nan 8.380 nan 0.000 0.465 147 G N -0.068 108.253 108.800 -0.797 0.000 2.268 147 G HA2 -0.399 3.561 3.960 0.001 0.000 0.240 147 G HA3 -0.399 3.561 3.960 0.001 0.000 0.240 147 G C 1.036 175.694 174.900 -0.403 0.000 1.010 147 G CA 0.435 45.109 45.100 -0.709 0.000 0.618 147 G HN 0.418 nan 8.290 nan 0.000 0.516 148 S N -0.240 115.236 115.700 -0.373 0.000 2.406 148 S HA 0.405 4.876 4.470 0.001 0.000 0.224 148 S C 1.950 176.468 174.600 -0.136 0.000 1.030 148 S CA 2.142 60.213 58.200 -0.215 0.000 0.958 148 S CB -0.138 62.950 63.200 -0.187 0.000 0.811 148 S HN 2.255 nan 8.310 nan 0.000 0.489 149 G N 0.351 109.043 108.800 -0.179 0.000 2.559 149 G HA2 -0.040 3.920 3.960 0.001 0.000 0.202 149 G HA3 -0.040 3.920 3.960 0.001 0.000 0.202 149 G C -0.504 174.475 174.900 0.132 0.000 0.992 149 G CA -0.531 44.601 45.100 0.054 0.000 0.764 149 G HN 0.454 nan 8.290 nan 0.000 0.525 150 Q N -0.052 119.685 119.800 -0.105 0.000 2.256 150 Q HA 0.591 4.931 4.340 0.001 0.000 0.254 150 Q C -0.895 175.034 176.000 -0.118 0.000 0.916 150 Q CA -0.191 55.645 55.803 0.054 0.000 0.932 150 Q CB 1.617 30.427 28.738 0.120 0.000 1.207 150 Q HN 0.350 nan 8.270 nan 0.000 0.426 151 W N 0.956 122.363 121.300 0.177 0.000 2.706 151 W HA 0.285 4.945 4.660 -0.000 0.000 0.346 151 W C -0.361 176.441 176.519 0.471 0.000 1.071 151 W CA -0.477 57.036 57.345 0.279 0.000 1.206 151 W CB 1.458 31.014 29.460 0.160 0.000 1.413 151 W HN 0.481 nan 8.180 nan 0.000 0.542 152 D N 1.962 122.847 120.400 0.809 0.000 2.420 152 D HA 0.118 4.759 4.640 0.001 0.000 0.255 152 D C -0.151 176.605 176.300 0.759 0.000 1.185 152 D CA -0.341 54.086 54.000 0.712 0.000 0.904 152 D CB 0.191 41.411 40.800 0.700 0.000 1.102 152 D HN 0.394 nan 8.370 nan 0.000 0.534 153 N N 3.060 122.071 118.700 0.519 0.000 2.351 153 N HA 0.089 4.830 4.740 0.001 0.000 0.254 153 N C -0.009 175.481 175.510 -0.033 0.000 1.241 153 N CA -0.455 52.793 53.050 0.330 0.000 0.883 153 N CB -0.220 38.434 38.487 0.277 0.000 1.202 153 N HN 0.264 nan 8.380 nan 0.000 0.512 154 N N 2.041 120.639 118.700 -0.171 0.000 2.740 154 N HA -0.240 4.500 4.740 0.001 0.000 0.248 154 N C -0.878 174.559 175.510 -0.122 0.000 1.062 154 N CA 1.110 53.946 53.050 -0.357 0.000 0.704 154 N CB -1.463 36.516 38.487 -0.846 0.000 0.968 154 N HN 0.551 nan 8.380 nan 0.000 0.547 155 Q N -2.604 117.190 119.800 -0.011 0.000 2.475 155 Q HA -0.242 4.098 4.340 0.001 0.000 0.280 155 Q C 1.062 177.048 176.000 -0.024 0.000 1.234 155 Q CA 1.360 57.163 55.803 0.001 0.000 0.873 155 Q CB -1.899 26.840 28.738 0.002 0.000 1.256 155 Q HN 1.141 nan 8.270 nan 0.000 0.475 156 G N -0.511 108.270 108.800 -0.031 0.000 2.205 156 G HA2 -0.383 3.577 3.960 0.001 0.000 0.261 156 G HA3 -0.383 3.577 3.960 0.001 0.000 0.261 156 G C 0.710 175.582 174.900 -0.046 0.000 0.980 156 G CA 0.596 45.666 45.100 -0.049 0.000 0.632 156 G HN 0.443 nan 8.290 nan 0.000 0.533 157 R N 0.685 121.150 120.500 -0.059 0.000 2.240 157 R HA 0.231 4.572 4.340 0.001 0.000 0.203 157 R C 0.632 176.916 176.300 -0.028 0.000 1.011 157 R CA 0.441 56.514 56.100 -0.046 0.000 1.007 157 R CB -0.114 30.148 30.300 -0.063 0.000 0.911 157 R HN 0.526 nan 8.270 nan 0.000 0.468 158 D N -1.712 118.650 120.400 -0.063 0.000 10.877 158 D HA -0.242 4.398 4.640 0.001 0.000 0.363 158 D C -0.908 175.316 176.300 -0.127 0.000 3.090 158 D CA 1.061 55.057 54.000 -0.006 0.000 2.557 158 D CB -0.384 40.561 40.800 0.241 0.000 1.149 158 D HN 0.001 nan 8.370 nan 0.000 0.960 159 Y N 0.127 120.562 120.300 0.225 0.000 2.342 159 Y HA 0.325 4.875 4.550 0.000 0.000 0.334 159 Y C 0.702 176.604 175.900 0.004 0.000 1.067 159 Y CA -0.466 57.695 58.100 0.102 0.000 1.128 159 Y CB 1.089 39.714 38.460 0.274 0.000 1.200 159 Y HN 0.009 nan 8.280 nan 0.000 0.464 160 D N 3.659 124.030 120.400 -0.048 0.000 2.233 160 D HA 0.352 4.993 4.640 0.001 0.000 0.240 160 D C -1.075 175.023 176.300 -0.338 0.000 1.074 160 D CA 0.002 53.956 54.000 -0.078 0.000 0.838 160 D CB 1.121 41.896 40.800 -0.042 0.000 1.124 160 D HN 0.258 nan 8.370 nan 0.000 0.475 161 F N 0.340 120.366 119.950 0.126 0.000 2.565 161 F HA 0.357 4.884 4.527 -0.000 0.000 0.313 161 F C 0.609 176.495 175.800 0.143 0.000 1.091 161 F CA -0.558 57.542 58.000 0.168 0.000 0.915 161 F CB 2.005 41.120 39.000 0.192 0.000 1.208 161 F HN 0.056 nan 8.300 nan 0.000 0.453 162 S N -0.162 115.784 115.700 0.410 0.000 2.798 162 S HA 0.572 5.043 4.470 0.001 0.000 0.312 162 S C -0.617 174.118 174.600 0.224 0.000 1.122 162 S CA -0.920 57.439 58.200 0.265 0.000 0.949 162 S CB 1.591 64.919 63.200 0.213 0.000 1.235 162 S HN 0.676 nan 8.310 nan 0.000 0.552 163 S N 0.121 115.886 115.700 0.109 0.000 2.576 163 S HA 0.611 5.081 4.470 0.001 0.000 0.272 163 S C 0.632 175.211 174.600 -0.034 0.000 1.352 163 S CA 0.181 58.396 58.200 0.025 0.000 1.021 163 S CB -0.155 63.054 63.200 0.014 0.000 0.887 163 S HN 1.796 nan 8.310 nan 0.000 0.542 164 G N -0.209 108.531 108.800 -0.101 0.000 2.566 164 G HA2 0.025 3.985 3.960 0.001 0.000 0.599 164 G HA3 0.025 3.985 3.960 0.001 0.000 0.599 164 G C -0.952 173.763 174.900 -0.309 0.000 1.292 164 G CA -0.513 44.484 45.100 -0.171 0.000 0.922 164 G HN 1.583 nan 8.290 nan 0.000 0.514 165 V N 2.021 121.762 119.914 -0.289 0.000 2.435 165 V HA 0.760 4.881 4.120 0.001 0.000 0.290 165 V C -0.122 175.828 176.094 -0.239 0.000 1.030 165 V CA -0.685 61.522 62.300 -0.154 0.000 0.881 165 V CB 1.538 33.389 31.823 0.047 0.000 0.983 165 V HN 0.872 nan 8.190 nan 0.000 0.445 166 H N 1.475 120.695 119.070 0.249 0.000 2.928 166 H HA 0.641 5.197 4.556 0.000 0.000 0.371 166 H C -0.739 174.798 175.328 0.350 0.000 1.186 166 H CA -0.702 55.524 56.048 0.296 0.000 1.134 166 H CB 2.462 32.493 29.762 0.449 0.000 1.824 166 H HN 0.561 nan 8.280 nan 0.000 0.554 167 T N 2.330 117.149 114.554 0.441 0.000 2.841 167 T HA 0.276 4.627 4.350 0.001 0.000 0.285 167 T C -0.615 174.281 174.700 0.326 0.000 0.991 167 T CA -0.605 61.724 62.100 0.383 0.000 0.966 167 T CB 1.388 70.394 68.868 0.230 0.000 0.962 167 T HN 0.201 nan 8.240 nan 0.000 0.438 168 L N 3.987 125.387 121.223 0.295 0.000 2.276 168 L HA 0.838 5.179 4.340 0.001 0.000 0.286 168 L C -0.589 176.258 176.870 -0.037 0.000 1.024 168 L CA -0.370 54.544 54.840 0.124 0.000 0.826 168 L CB 0.181 42.286 42.059 0.077 0.000 1.211 168 L HN 0.778 nan 8.230 nan 0.000 0.422 169 A N 3.277 126.057 122.820 -0.067 0.000 2.374 169 A HA 0.581 4.902 4.320 0.001 0.000 0.305 169 A C -0.474 177.027 177.584 -0.139 0.000 1.053 169 A CA -0.557 51.362 52.037 -0.195 0.000 0.726 169 A CB 0.686 19.644 19.000 -0.069 0.000 1.229 169 A HN 0.734 nan 8.150 nan 0.000 0.431 170 D N 1.698 121.972 120.400 -0.209 0.000 2.720 170 D HA -0.207 4.433 4.640 0.001 0.000 0.229 170 D C 1.278 177.555 176.300 -0.038 0.000 1.198 170 D CA 2.665 56.588 54.000 -0.129 0.000 0.639 170 D CB -1.093 39.641 40.800 -0.111 0.000 1.003 170 D HN 1.975 nan 8.370 nan 0.000 0.411 171 G N 0.054 108.855 108.800 0.002 0.000 2.205 171 G HA2 -0.371 3.590 3.960 0.001 0.000 0.261 171 G HA3 -0.371 3.590 3.960 0.001 0.000 0.261 171 G C 0.349 175.320 174.900 0.119 0.000 0.980 171 G CA 0.752 45.919 45.100 0.110 0.000 0.632 171 G HN 0.818 nan 8.290 nan 0.000 0.533 172 R N -0.399 120.131 120.500 0.049 0.000 2.807 172 R HA 0.780 5.120 4.340 0.001 0.000 0.276 172 R C -0.843 175.474 176.300 0.027 0.000 0.979 172 R CA -1.263 54.868 56.100 0.052 0.000 0.928 172 R CB 1.397 31.720 30.300 0.039 0.000 1.191 172 R HN 0.183 nan 8.270 nan 0.000 0.471 173 I N 3.714 124.290 120.570 0.011 0.000 2.307 173 I HA 0.222 4.392 4.170 0.001 0.000 0.289 173 I C -0.713 175.414 176.117 0.016 0.000 1.021 173 I CA -0.965 60.340 61.300 0.008 0.000 1.224 173 I CB 1.330 39.243 38.000 -0.145 0.000 1.376 173 I HN 0.395 nan 8.210 nan 0.000 0.470 174 L N 5.337 126.608 121.223 0.080 0.000 2.325 174 L HA 0.378 4.718 4.340 0.001 0.000 0.279 174 L C 0.653 177.614 176.870 0.152 0.000 1.054 174 L CA -0.171 54.715 54.840 0.077 0.000 0.804 174 L CB 1.512 43.612 42.059 0.067 0.000 1.200 174 L HN 0.555 nan 8.230 nan 0.000 0.436 175 S N 1.637 117.425 115.700 0.147 0.000 2.560 175 S HA 0.558 5.028 4.470 0.001 0.000 0.284 175 S C 0.477 175.179 174.600 0.170 0.000 1.327 175 S CA 0.332 58.694 58.200 0.269 0.000 1.055 175 S CB -0.019 63.292 63.200 0.185 0.000 0.868 175 S HN 1.296 nan 8.310 nan 0.000 0.506 176 G N 2.979 111.876 108.800 0.161 0.000 2.681 176 G HA2 -0.115 3.846 3.960 0.001 0.000 0.220 176 G HA3 -0.115 3.846 3.960 0.001 0.000 0.220 176 G C 0.008 174.905 174.900 -0.005 0.000 1.353 176 G CA -0.140 44.988 45.100 0.047 0.000 0.872 176 G HN 1.828 nan 8.290 nan 0.000 0.557 177 T N -0.532 113.933 114.554 -0.148 0.000 2.810 177 T HA 0.730 5.081 4.350 0.001 0.000 0.277 177 T C -1.775 172.674 174.700 -0.419 0.000 0.973 177 T CA -0.396 61.437 62.100 -0.445 0.000 0.949 177 T CB 1.305 69.886 68.868 -0.478 0.000 1.075 177 T HN 0.653 nan 8.240 nan 0.000 0.537 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 62.732 63.100 -0.613 0.000 0.800 178 P CB 0.000 30.982 31.700 -1.197 0.000 0.726