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 3ha4_1_C DATA FIRST_RESID 71 DATA SEQUENCE RRPPWPLLHQ RVVLLREGKG APEDIALMWE QTKHYYPADW LIPLELTQVL DATA SEQUENCE KYSSGKYLQT YVADPDEMRK EVLMQLLNVK YGRVSDPNGG RVNKDVEEII DATA SEQUENCE SMAVDDLENM DLN 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 71 R HA 0.000 nan 4.340 nan 0.000 0.208 71 R C 0.000 176.183 176.300 -0.195 0.000 0.893 71 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 71 R CB 0.000 30.328 30.300 0.047 0.000 0.687 72 R N 0.756 121.025 120.500 -0.384 0.000 2.312 72 R HA 0.582 4.922 4.340 -0.000 0.000 0.311 72 R C -2.415 173.648 176.300 -0.395 0.000 1.004 72 R CA -1.381 54.165 56.100 -0.923 0.000 0.902 72 R CB 1.073 30.799 30.300 -0.956 0.000 1.073 72 R HN -0.253 nan 8.270 nan 0.000 0.457 73 P HA 0.268 nan 4.420 nan 0.000 0.275 73 P C -2.579 174.783 177.300 0.103 0.000 1.228 73 P CA -1.596 61.485 63.100 -0.032 0.000 0.786 73 P CB 0.354 32.080 31.700 0.044 0.000 0.927 74 P HA 0.000 nan 4.420 nan 0.000 0.271 74 P C 0.282 177.674 177.300 0.153 0.000 1.220 74 P CA -0.234 62.955 63.100 0.148 0.000 0.768 74 P CB 0.369 32.114 31.700 0.074 0.000 0.848 75 W N 7.571 128.847 121.300 -0.041 0.000 2.317 75 W HA -0.146 4.514 4.660 -0.000 0.000 0.318 75 W C -1.143 175.259 176.519 -0.194 0.000 1.227 75 W CA 1.947 59.078 57.345 -0.357 0.000 1.269 75 W CB -2.175 27.029 29.460 -0.427 0.000 1.155 75 W HN 0.475 nan 8.180 nan 0.000 0.484 76 P HA -0.194 nan 4.420 nan 0.000 0.216 76 P C 1.890 179.088 177.300 -0.171 0.000 1.150 76 P CA 1.540 64.495 63.100 -0.241 0.000 0.837 76 P CB -0.204 31.455 31.700 -0.068 0.000 0.786 77 L N -1.176 119.992 121.223 -0.092 0.000 2.027 77 L HA -0.116 4.223 4.340 -0.000 0.000 0.206 77 L C 2.280 179.089 176.870 -0.100 0.000 1.074 77 L CA 1.580 56.376 54.840 -0.073 0.000 0.745 77 L CB -1.960 40.080 42.059 -0.031 0.000 0.898 77 L HN -0.044 nan 8.230 nan 0.000 0.433 78 L N -0.609 120.549 121.223 -0.107 0.000 2.013 78 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 78 L C 2.722 179.486 176.870 -0.178 0.000 1.073 78 L CA 1.968 56.745 54.840 -0.105 0.000 0.753 78 L CB -1.005 41.002 42.059 -0.086 0.000 0.890 78 L HN 0.475 nan 8.230 nan 0.000 0.432 79 H N -0.822 117.990 119.070 -0.429 0.000 2.321 79 H HA -0.211 4.344 4.556 -0.000 0.000 0.300 79 H C 2.104 177.267 175.328 -0.275 0.000 1.087 79 H CA 2.026 57.802 56.048 -0.452 0.000 1.319 79 H CB 0.105 29.417 29.762 -0.750 0.000 1.379 79 H HN 0.546 nan 8.280 nan 0.000 0.501 80 Q N 0.507 120.154 119.800 -0.256 0.000 2.234 80 Q HA -0.133 4.207 4.340 -0.000 0.000 0.206 80 Q C 2.363 178.236 176.000 -0.213 0.000 0.980 80 Q CA 0.953 56.621 55.803 -0.225 0.000 0.869 80 Q CB 0.102 28.773 28.738 -0.112 0.000 0.912 80 Q HN 0.485 nan 8.270 nan 0.000 0.436 81 R N -0.653 119.741 120.500 -0.176 0.000 2.090 81 R HA -0.065 4.275 4.340 -0.000 0.000 0.228 81 R C 2.330 178.555 176.300 -0.126 0.000 1.110 81 R CA 1.064 57.094 56.100 -0.117 0.000 0.973 81 R CB -0.277 29.985 30.300 -0.063 0.000 0.869 81 R HN 0.175 nan 8.270 nan 0.000 0.440 82 V N 0.863 120.672 119.914 -0.175 0.000 2.427 82 V HA -0.167 3.953 4.120 -0.000 0.000 0.248 82 V C 2.098 178.080 176.094 -0.187 0.000 1.051 82 V CA 1.516 63.728 62.300 -0.146 0.000 1.048 82 V CB 0.003 31.750 31.823 -0.126 0.000 0.666 82 V HN 0.070 nan 8.190 nan 0.000 0.456 83 V N 0.169 119.900 119.914 -0.304 0.000 2.407 83 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 83 V C 2.417 178.419 176.094 -0.154 0.000 1.055 83 V CA 2.287 64.436 62.300 -0.252 0.000 1.049 83 V CB -0.650 30.978 31.823 -0.326 0.000 0.662 83 V HN 0.511 nan 8.190 nan 0.000 0.455 84 L N -1.069 120.072 121.223 -0.137 0.000 2.201 84 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 84 L C 2.372 179.196 176.870 -0.078 0.000 1.105 84 L CA 0.712 55.495 54.840 -0.095 0.000 0.775 84 L CB -0.411 41.600 42.059 -0.081 0.000 0.913 84 L HN 0.292 nan 8.230 nan 0.000 0.440 85 L N -0.443 120.736 121.223 -0.073 0.000 2.046 85 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 85 L C 2.709 179.533 176.870 -0.076 0.000 1.077 85 L CA 1.557 56.367 54.840 -0.050 0.000 0.747 85 L CB -0.956 41.089 42.059 -0.025 0.000 0.896 85 L HN 0.161 nan 8.230 nan 0.000 0.432 86 R N 0.063 120.513 120.500 -0.082 0.000 2.073 86 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 86 R C 2.096 178.342 176.300 -0.090 0.000 1.134 86 R CA 1.202 57.255 56.100 -0.078 0.000 0.952 86 R CB -0.400 29.856 30.300 -0.075 0.000 0.850 86 R HN 0.338 nan 8.270 nan 0.000 0.433 87 E N -1.068 119.079 120.200 -0.088 0.000 2.106 87 E HA -0.032 4.318 4.350 -0.000 0.000 0.192 87 E C 1.205 177.754 176.600 -0.085 0.000 0.984 87 E CA 1.223 57.574 56.400 -0.083 0.000 0.806 87 E CB -0.159 29.497 29.700 -0.073 0.000 0.750 87 E HN 0.566 nan 8.360 nan 0.000 0.458 88 G N 1.234 109.982 108.800 -0.087 0.000 2.175 88 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.244 88 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.244 88 G C 0.199 175.069 174.900 -0.050 0.000 0.982 88 G CA 0.365 45.419 45.100 -0.077 0.000 0.641 88 G HN 0.212 nan 8.290 nan 0.000 0.527 89 K N 0.856 121.224 120.400 -0.053 0.000 2.295 89 K HA 0.515 4.834 4.320 -0.000 0.000 0.270 89 K C 0.999 177.572 176.600 -0.045 0.000 1.011 89 K CA 0.282 56.542 56.287 -0.045 0.000 0.953 89 K CB 1.097 33.569 32.500 -0.048 0.000 0.956 89 K HN 1.533 nan 8.250 nan 0.000 0.477 90 G N 0.447 109.223 108.800 -0.039 0.000 2.698 90 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.225 90 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.225 90 G C -0.906 173.965 174.900 -0.047 0.000 1.345 90 G CA -0.476 44.599 45.100 -0.041 0.000 0.871 90 G HN 0.799 nan 8.290 nan 0.000 0.540 91 A N 0.829 123.618 122.820 -0.053 0.000 2.320 91 A HA 0.763 5.082 4.320 -0.000 0.000 0.287 91 A C -0.246 177.267 177.584 -0.118 0.000 1.181 91 A CA -0.351 51.641 52.037 -0.074 0.000 0.831 91 A CB 0.880 19.850 19.000 -0.051 0.000 1.102 91 A HN 0.625 nan 8.150 nan 0.000 0.513 92 P HA -0.106 nan 4.420 nan 0.000 0.219 92 P C 0.553 177.614 177.300 -0.398 0.000 1.150 92 P CA 1.098 63.937 63.100 -0.434 0.000 0.814 92 P CB 0.275 31.337 31.700 -1.062 0.000 0.787 93 E N -0.056 119.989 120.200 -0.258 0.000 2.409 93 E HA -0.152 4.197 4.350 -0.000 0.000 0.198 93 E C 1.546 178.138 176.600 -0.013 0.000 1.024 93 E CA 0.776 57.135 56.400 -0.067 0.000 0.861 93 E CB -0.855 28.848 29.700 0.006 0.000 0.788 93 E HN 0.246 nan 8.360 nan 0.000 0.521 94 D N 0.014 120.396 120.400 -0.030 0.000 2.371 94 D HA -0.066 4.574 4.640 -0.000 0.000 0.221 94 D C 1.554 177.883 176.300 0.049 0.000 0.986 94 D CA 0.169 54.176 54.000 0.012 0.000 0.899 94 D CB -0.001 40.797 40.800 -0.003 0.000 0.902 94 D HN 0.252 nan 8.370 nan 0.000 0.530 95 I N -0.383 120.215 120.570 0.047 0.000 2.286 95 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 95 I C 1.972 178.181 176.117 0.153 0.000 1.115 95 I CA 1.404 62.763 61.300 0.097 0.000 1.392 95 I CB -0.015 38.049 38.000 0.106 0.000 1.065 95 I HN 0.038 nan 8.210 nan 0.000 0.418 96 A N 0.527 123.429 122.820 0.137 0.000 1.872 96 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 96 A C 2.183 179.867 177.584 0.168 0.000 1.187 96 A CA 1.687 53.825 52.037 0.169 0.000 0.614 96 A CB -0.996 18.081 19.000 0.128 0.000 0.826 96 A HN 0.530 nan 8.150 nan 0.000 0.442 97 L N -0.871 120.425 121.223 0.121 0.000 2.093 97 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 97 L C 2.281 179.231 176.870 0.132 0.000 1.085 97 L CA 2.291 57.194 54.840 0.105 0.000 0.755 97 L CB -0.491 41.614 42.059 0.076 0.000 0.904 97 L HN 0.454 nan 8.230 nan 0.000 0.435 98 M N -1.379 118.310 119.600 0.148 0.000 2.132 98 M HA -0.269 4.211 4.480 -0.000 0.000 0.263 98 M C 2.270 178.733 176.300 0.271 0.000 1.065 98 M CA 2.005 57.409 55.300 0.172 0.000 1.122 98 M CB -1.093 31.586 32.600 0.132 0.000 1.365 98 M HN 0.663 nan 8.290 nan 0.000 0.411 99 W N 1.478 122.828 121.300 0.084 0.000 2.418 99 W HA -0.156 4.504 4.660 0.000 0.000 0.292 99 W C 1.600 178.190 176.519 0.118 0.000 1.213 99 W CA 0.797 58.201 57.345 0.097 0.000 1.283 99 W CB -0.007 29.500 29.460 0.078 0.000 1.119 99 W HN 0.229 nan 8.180 nan 0.000 0.542 100 E N 0.688 120.877 120.200 -0.019 0.000 2.106 100 E HA -0.235 4.115 4.350 -0.000 0.000 0.192 100 E C 2.004 178.567 176.600 -0.063 0.000 0.984 100 E CA 1.443 57.758 56.400 -0.142 0.000 0.806 100 E CB -0.698 28.988 29.700 -0.023 0.000 0.750 100 E HN 0.576 nan 8.360 nan 0.000 0.458 101 Q N 0.033 119.894 119.800 0.101 0.000 2.124 101 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 101 Q C 2.149 178.348 176.000 0.331 0.000 0.977 101 Q CA 1.638 57.623 55.803 0.304 0.000 0.850 101 Q CB -0.169 28.762 28.738 0.321 0.000 0.901 101 Q HN 0.227 nan 8.270 nan 0.000 0.429 102 T N 1.178 115.845 114.554 0.189 0.000 2.746 102 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 102 T C 1.646 176.323 174.700 -0.038 0.000 1.039 102 T CA 1.109 63.331 62.100 0.204 0.000 1.142 102 T CB -0.060 68.913 68.868 0.176 0.000 0.866 102 T HN 0.212 nan 8.240 nan 0.000 0.444 103 K N 0.089 120.247 120.400 -0.404 0.000 2.057 103 K HA -0.118 4.202 4.320 -0.000 0.000 0.207 103 K C 2.336 178.821 176.600 -0.192 0.000 1.049 103 K CA 1.116 57.156 56.287 -0.412 0.000 0.931 103 K CB -0.269 31.860 32.500 -0.619 0.000 0.714 103 K HN 0.504 nan 8.250 nan 0.000 0.440 104 H N -0.773 118.120 119.070 -0.294 0.000 2.326 104 H HA -0.123 4.433 4.556 -0.000 0.000 0.301 104 H C 1.207 176.241 175.328 -0.490 0.000 1.081 104 H CA 1.724 57.522 56.048 -0.416 0.000 1.334 104 H CB 0.296 29.715 29.762 -0.572 0.000 1.385 104 H HN 0.219 nan 8.280 nan 0.000 0.504 105 Y N -1.567 118.556 120.300 -0.295 0.000 2.507 105 Y HA 0.074 4.624 4.550 -0.000 0.000 0.263 105 Y C 0.197 175.623 175.900 -0.789 0.000 1.093 105 Y CA 0.047 57.790 58.100 -0.594 0.000 1.285 105 Y CB 0.593 38.722 38.460 -0.551 0.000 1.115 105 Y HN 0.120 nan 8.280 nan 0.000 0.533 106 Y N -0.443 119.887 120.300 0.051 0.000 2.473 106 Y HA 0.344 4.894 4.550 -0.000 0.000 0.345 106 Y C -2.127 173.775 175.900 0.003 0.000 0.932 106 Y CA -2.807 55.309 58.100 0.027 0.000 1.124 106 Y CB 0.356 38.890 38.460 0.123 0.000 1.162 106 Y HN -0.028 nan 8.280 nan 0.000 0.629 107 P HA -0.050 nan 4.420 nan 0.000 0.226 107 P C 1.159 178.507 177.300 0.079 0.000 1.153 107 P CA 1.184 64.299 63.100 0.026 0.000 0.777 107 P CB 0.487 32.164 31.700 -0.038 0.000 0.794 108 A N -1.062 121.806 122.820 0.080 0.000 2.430 108 A HA 0.155 4.475 4.320 -0.000 0.000 0.243 108 A C 0.501 178.165 177.584 0.133 0.000 1.254 108 A CA -0.043 52.052 52.037 0.098 0.000 0.914 108 A CB -0.691 18.342 19.000 0.055 0.000 0.998 108 A HN 0.051 nan 8.150 nan 0.000 0.515 109 D N -0.408 120.073 120.400 0.136 0.000 2.302 109 D HA 0.242 4.881 4.640 -0.000 0.000 0.248 109 D C 1.070 177.481 176.300 0.184 0.000 1.094 109 D CA -0.352 53.691 54.000 0.072 0.000 0.897 109 D CB 0.404 41.268 40.800 0.107 0.000 1.200 109 D HN 0.460 nan 8.370 nan 0.000 0.429 110 W N 3.552 124.952 121.300 0.168 0.000 2.842 110 W HA 0.098 4.758 4.660 -0.001 0.000 0.267 110 W C 1.057 177.684 176.519 0.180 0.000 1.219 110 W CA -0.379 57.057 57.345 0.151 0.000 1.458 110 W CB -0.757 28.756 29.460 0.089 0.000 1.006 110 W HN 0.355 nan 8.180 nan 0.000 0.603 111 L N 2.186 123.124 121.223 -0.476 0.000 1.994 111 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 111 L C 2.486 179.376 176.870 0.034 0.000 1.071 111 L CA 2.175 56.803 54.840 -0.354 0.000 0.745 111 L CB -0.820 40.879 42.059 -0.600 0.000 0.892 111 L HN -0.154 nan 8.230 nan 0.000 0.431 112 I N -0.364 120.261 120.570 0.092 0.000 2.179 112 I HA -0.211 3.958 4.170 -0.000 0.000 0.242 112 I C -0.407 175.814 176.117 0.173 0.000 1.088 112 I CA 1.244 62.631 61.300 0.145 0.000 1.357 112 I CB -1.461 36.646 38.000 0.177 0.000 1.051 112 I HN 0.268 nan 8.210 nan 0.000 0.409 113 P HA -0.162 nan 4.420 nan 0.000 0.216 113 P C 1.847 179.209 177.300 0.103 0.000 1.150 113 P CA 1.181 64.386 63.100 0.174 0.000 0.837 113 P CB 0.060 31.918 31.700 0.264 0.000 0.786 114 L N -0.240 121.086 121.223 0.172 0.000 2.083 114 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 114 L C 2.213 179.142 176.870 0.098 0.000 1.083 114 L CA 1.879 56.815 54.840 0.160 0.000 0.752 114 L CB -1.000 41.224 42.059 0.275 0.000 0.899 114 L HN -0.047 nan 8.230 nan 0.000 0.433 115 E N -1.110 119.142 120.200 0.086 0.000 2.072 115 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 115 E C 2.136 178.735 176.600 -0.002 0.000 0.982 115 E CA 0.756 57.179 56.400 0.038 0.000 0.803 115 E CB -0.319 29.380 29.700 -0.002 0.000 0.755 115 E HN 0.286 nan 8.360 nan 0.000 0.453 116 L N 1.411 122.621 121.223 -0.021 0.000 2.131 116 L HA -0.100 4.239 4.340 -0.000 0.000 0.210 116 L C 2.143 178.956 176.870 -0.096 0.000 1.092 116 L CA 1.676 56.470 54.840 -0.077 0.000 0.759 116 L CB -0.807 41.159 42.059 -0.155 0.000 0.903 116 L HN 0.020 nan 8.230 nan 0.000 0.435 117 T N -0.884 113.626 114.554 -0.074 0.000 2.788 117 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 117 T C 1.798 176.454 174.700 -0.073 0.000 1.044 117 T CA 1.291 63.344 62.100 -0.078 0.000 1.139 117 T CB -0.093 68.750 68.868 -0.042 0.000 0.867 117 T HN 0.372 nan 8.240 nan 0.000 0.454 118 Q N 0.526 120.316 119.800 -0.018 0.000 2.119 118 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 118 Q C 2.660 178.692 176.000 0.054 0.000 0.972 118 Q CA 0.809 56.635 55.803 0.039 0.000 0.847 118 Q CB -0.892 27.917 28.738 0.120 0.000 0.903 118 Q HN 0.410 nan 8.270 nan 0.000 0.433 119 V N 1.512 121.432 119.914 0.010 0.000 2.237 119 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 119 V C 2.503 178.588 176.094 -0.016 0.000 1.046 119 V CA 1.569 63.870 62.300 0.001 0.000 1.007 119 V CB -0.783 31.031 31.823 -0.015 0.000 0.638 119 V HN 0.250 nan 8.190 nan 0.000 0.445 120 L N -0.142 121.051 121.223 -0.052 0.000 2.012 120 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 120 L C 2.613 179.422 176.870 -0.102 0.000 1.073 120 L CA 2.278 57.081 54.840 -0.061 0.000 0.748 120 L CB -0.763 41.238 42.059 -0.096 0.000 0.891 120 L HN 0.335 nan 8.230 nan 0.000 0.431 121 K N -0.171 120.111 120.400 -0.197 0.000 2.113 121 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 121 K C 1.174 177.492 176.600 -0.470 0.000 1.047 121 K CA 1.766 57.816 56.287 -0.395 0.000 0.928 121 K CB -0.051 32.079 32.500 -0.617 0.000 0.716 121 K HN 0.260 nan 8.250 nan 0.000 0.446 122 Y N -0.010 120.266 120.300 -0.039 0.000 2.636 122 Y HA 0.329 4.878 4.550 -0.000 0.000 0.260 122 Y C -0.045 175.815 175.900 -0.066 0.000 1.177 122 Y CA -0.527 57.544 58.100 -0.048 0.000 1.209 122 Y CB 0.836 39.262 38.460 -0.057 0.000 1.166 122 Y HN -0.152 nan 8.280 nan 0.000 0.531 123 S N 0.183 115.906 115.700 0.039 0.000 2.608 123 S HA 0.468 4.937 4.470 -0.000 0.000 0.291 123 S C 0.093 174.733 174.600 0.066 0.000 1.146 123 S CA -0.885 57.325 58.200 0.016 0.000 1.043 123 S CB 1.020 64.249 63.200 0.049 0.000 1.037 123 S HN 0.315 nan 8.310 nan 0.000 0.520 124 S N 1.293 117.053 115.700 0.101 0.000 2.562 124 S HA 0.433 4.903 4.470 -0.000 0.000 0.275 124 S C 1.452 176.129 174.600 0.129 0.000 1.281 124 S CA -0.432 57.831 58.200 0.104 0.000 1.045 124 S CB 1.070 64.329 63.200 0.099 0.000 0.962 124 S HN 0.838 nan 8.310 nan 0.000 0.503 125 G N 2.343 111.188 108.800 0.076 0.000 2.517 125 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.222 125 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.222 125 G C 1.255 176.186 174.900 0.052 0.000 1.109 125 G CA 0.875 46.008 45.100 0.055 0.000 0.746 125 G HN 0.814 nan 8.290 nan 0.000 0.576 126 K N -0.422 120.018 120.400 0.067 0.000 1.969 126 K HA -0.203 4.117 4.320 -0.000 0.000 0.216 126 K C 2.262 178.905 176.600 0.072 0.000 1.048 126 K CA 1.555 57.874 56.287 0.055 0.000 0.948 126 K CB -0.691 31.854 32.500 0.075 0.000 0.726 126 K HN 0.384 nan 8.250 nan 0.000 0.442 127 Y N 1.647 121.970 120.300 0.039 0.000 2.181 127 Y HA -0.202 4.348 4.550 0.000 0.000 0.288 127 Y C 2.158 178.123 175.900 0.109 0.000 1.146 127 Y CA 0.978 59.146 58.100 0.113 0.000 1.164 127 Y CB -0.134 38.419 38.460 0.155 0.000 0.982 127 Y HN -0.051 nan 8.280 nan 0.000 0.515 128 L N 0.596 121.962 121.223 0.239 0.000 2.046 128 L HA -0.192 4.147 4.340 -0.000 0.000 0.208 128 L C 2.286 179.154 176.870 -0.002 0.000 1.077 128 L CA 2.031 56.964 54.840 0.155 0.000 0.747 128 L CB -1.153 40.997 42.059 0.152 0.000 0.896 128 L HN 0.397 nan 8.230 nan 0.000 0.432 129 Q N -1.871 117.899 119.800 -0.049 0.000 2.398 129 Q HA -0.056 4.284 4.340 -0.000 0.000 0.204 129 Q C 1.822 177.711 176.000 -0.185 0.000 0.932 129 Q CA 1.182 56.935 55.803 -0.083 0.000 0.916 129 Q CB 0.020 28.726 28.738 -0.053 0.000 1.024 129 Q HN 0.444 nan 8.270 nan 0.000 0.504 130 T N -0.429 113.916 114.554 -0.347 0.000 2.674 130 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 130 T C 0.671 175.001 174.700 -0.617 0.000 1.039 130 T CA 1.815 63.546 62.100 -0.615 0.000 1.150 130 T CB -0.295 67.913 68.868 -1.099 0.000 0.864 130 T HN 0.389 nan 8.240 nan 0.000 0.427 131 Y N 0.265 120.434 120.300 -0.218 0.000 2.481 131 Y HA 0.394 4.944 4.550 -0.001 0.000 0.258 131 Y C 0.674 176.522 175.900 -0.087 0.000 1.103 131 Y CA -0.634 57.358 58.100 -0.179 0.000 1.287 131 Y CB 0.281 38.565 38.460 -0.294 0.000 1.108 131 Y HN -0.063 nan 8.280 nan 0.000 0.529 132 V N 0.493 120.430 119.914 0.038 0.000 2.384 132 V HA 0.487 4.607 4.120 -0.000 0.000 0.287 132 V C 0.915 177.022 176.094 0.021 0.000 1.020 132 V CA -0.480 61.851 62.300 0.051 0.000 0.850 132 V CB 1.002 32.861 31.823 0.060 0.000 0.987 132 V HN 0.260 nan 8.190 nan 0.000 0.436 133 A N 3.114 125.952 122.820 0.031 0.000 1.883 133 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 133 A C 1.139 178.733 177.584 0.017 0.000 1.186 133 A CA 1.882 53.929 52.037 0.016 0.000 0.624 133 A CB -0.122 18.893 19.000 0.025 0.000 0.822 133 A HN 0.782 nan 8.150 nan 0.000 0.444 134 D N -2.221 118.199 120.400 0.033 0.000 2.400 134 D HA 0.365 5.005 4.640 -0.000 0.000 0.272 134 D C -2.167 174.153 176.300 0.033 0.000 1.220 134 D CA -2.008 52.011 54.000 0.031 0.000 0.897 134 D CB 1.058 41.881 40.800 0.037 0.000 1.134 134 D HN -0.031 nan 8.370 nan 0.000 0.507 135 P HA -0.134 nan 4.420 nan 0.000 0.215 135 P C 0.996 178.299 177.300 0.005 0.000 1.157 135 P CA 1.011 64.121 63.100 0.016 0.000 0.874 135 P CB 0.473 32.183 31.700 0.017 0.000 0.790 136 D N -1.157 119.248 120.400 0.008 0.000 2.144 136 D HA -0.183 4.456 4.640 -0.000 0.000 0.199 136 D C 1.944 178.252 176.300 0.013 0.000 0.984 136 D CA 0.951 54.953 54.000 0.004 0.000 0.834 136 D CB -0.370 40.434 40.800 0.006 0.000 0.955 136 D HN -0.023 nan 8.370 nan 0.000 0.465 137 E N -0.178 120.040 120.200 0.029 0.000 2.110 137 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 137 E C 2.046 178.687 176.600 0.070 0.000 0.988 137 E CA 0.881 57.312 56.400 0.052 0.000 0.804 137 E CB -0.349 29.388 29.700 0.062 0.000 0.745 137 E HN 0.438 nan 8.360 nan 0.000 0.458 138 M N 0.021 119.650 119.600 0.049 0.000 2.067 138 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 138 M C 2.400 178.638 176.300 -0.104 0.000 1.069 138 M CA 1.954 57.260 55.300 0.010 0.000 1.117 138 M CB -0.204 32.367 32.600 -0.049 0.000 1.334 138 M HN 0.033 nan 8.290 nan 0.000 0.407 139 R N 0.471 120.914 120.500 -0.094 0.000 2.133 139 R HA -0.238 4.102 4.340 -0.000 0.000 0.247 139 R C 1.763 178.033 176.300 -0.050 0.000 1.151 139 R CA 2.302 58.342 56.100 -0.101 0.000 0.971 139 R CB -0.239 30.023 30.300 -0.062 0.000 0.866 139 R HN 0.425 nan 8.270 nan 0.000 0.447 140 K N -0.009 120.394 120.400 0.005 0.000 2.167 140 K HA -0.042 4.278 4.320 -0.000 0.000 0.203 140 K C 1.983 178.639 176.600 0.092 0.000 1.052 140 K CA 1.296 57.608 56.287 0.042 0.000 0.956 140 K CB 0.124 32.653 32.500 0.048 0.000 0.735 140 K HN 0.320 nan 8.250 nan 0.000 0.451 141 E N 0.248 120.537 120.200 0.148 0.000 2.077 141 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 141 E C 1.919 178.726 176.600 0.344 0.000 0.989 141 E CA 1.272 57.857 56.400 0.308 0.000 0.800 141 E CB -0.003 30.027 29.700 0.551 0.000 0.746 141 E HN 0.017 nan 8.360 nan 0.000 0.452 142 V N 1.496 121.456 119.914 0.078 0.000 2.255 142 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 142 V C 2.318 178.459 176.094 0.078 0.000 1.051 142 V CA 1.500 63.761 62.300 -0.065 0.000 1.018 142 V CB -0.491 31.110 31.823 -0.370 0.000 0.641 142 V HN 0.237 nan 8.190 nan 0.000 0.445 143 L N -0.646 120.605 121.223 0.046 0.000 1.997 143 L HA -0.243 4.096 4.340 -0.000 0.000 0.216 143 L C 2.359 179.292 176.870 0.106 0.000 1.074 143 L CA 2.200 57.078 54.840 0.063 0.000 0.763 143 L CB -0.703 41.382 42.059 0.045 0.000 0.890 143 L HN 0.221 nan 8.230 nan 0.000 0.434 144 M N -1.157 118.520 119.600 0.128 0.000 2.080 144 M HA -0.299 4.181 4.480 -0.000 0.000 0.260 144 M C 2.368 178.765 176.300 0.162 0.000 1.068 144 M CA 2.381 57.765 55.300 0.140 0.000 1.109 144 M CB -0.466 32.220 32.600 0.143 0.000 1.342 144 M HN 0.550 nan 8.290 nan 0.000 0.405 145 Q N 0.460 120.391 119.800 0.217 0.000 2.124 145 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 145 Q C 1.860 177.978 176.000 0.196 0.000 0.977 145 Q CA 1.448 57.389 55.803 0.230 0.000 0.850 145 Q CB -0.173 28.780 28.738 0.358 0.000 0.901 145 Q HN 0.527 nan 8.270 nan 0.000 0.429 146 L N 0.056 121.387 121.223 0.180 0.000 2.093 146 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 146 L C 2.367 179.281 176.870 0.073 0.000 1.085 146 L CA 0.806 55.729 54.840 0.138 0.000 0.755 146 L CB -0.283 41.843 42.059 0.111 0.000 0.904 146 L HN 0.356 nan 8.230 nan 0.000 0.435 147 L N -0.488 120.786 121.223 0.086 0.000 2.093 147 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 147 L C 2.303 179.248 176.870 0.126 0.000 1.085 147 L CA 0.886 55.782 54.840 0.092 0.000 0.755 147 L CB -0.597 41.556 42.059 0.156 0.000 0.904 147 L HN 0.349 nan 8.230 nan 0.000 0.435 148 N N -0.230 118.549 118.700 0.132 0.000 2.120 148 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 148 N C 1.868 177.441 175.510 0.105 0.000 1.024 148 N CA 1.199 54.327 53.050 0.130 0.000 0.852 148 N CB -0.417 38.139 38.487 0.115 0.000 1.003 148 N HN 0.114 nan 8.380 nan 0.000 0.424 149 V N 1.404 121.374 119.914 0.092 0.000 2.358 149 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 149 V C 2.402 178.485 176.094 -0.019 0.000 1.047 149 V CA 1.377 63.725 62.300 0.079 0.000 1.035 149 V CB -0.468 31.449 31.823 0.158 0.000 0.658 149 V HN 0.324 nan 8.190 nan 0.000 0.452 150 K N -0.525 119.796 120.400 -0.132 0.000 2.103 150 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 150 K C 1.370 177.734 176.600 -0.393 0.000 1.048 150 K CA 1.837 57.902 56.287 -0.370 0.000 0.930 150 K CB -0.095 32.014 32.500 -0.650 0.000 0.716 150 K HN 0.538 nan 8.250 nan 0.000 0.444 151 Y N -0.220 120.092 120.300 0.021 0.000 2.681 151 Y HA 0.288 4.838 4.550 -0.000 0.000 0.267 151 Y C 0.863 176.774 175.900 0.018 0.000 1.166 151 Y CA -0.275 57.834 58.100 0.015 0.000 1.209 151 Y CB 0.730 39.200 38.460 0.016 0.000 1.161 151 Y HN 0.259 nan 8.280 nan 0.000 0.534 152 G N 0.779 109.649 108.800 0.116 0.000 2.296 152 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.282 152 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.282 152 G C 1.453 176.406 174.900 0.087 0.000 1.014 152 G CA 0.794 45.946 45.100 0.086 0.000 0.812 152 G HN 0.453 nan 8.290 nan 0.000 0.508 153 R N -1.128 119.437 120.500 0.108 0.000 2.075 153 R HA 0.123 4.463 4.340 -0.000 0.000 0.232 153 R C 1.539 177.876 176.300 0.061 0.000 1.126 153 R CA 1.140 57.293 56.100 0.088 0.000 0.963 153 R CB -0.080 30.284 30.300 0.106 0.000 0.858 153 R HN 0.481 nan 8.270 nan 0.000 0.435 154 V N 0.631 120.584 119.914 0.064 0.000 2.567 154 V HA 0.177 4.297 4.120 -0.000 0.000 0.289 154 V C -0.346 175.769 176.094 0.034 0.000 1.049 154 V CA -0.137 62.190 62.300 0.045 0.000 0.969 154 V CB 1.846 33.701 31.823 0.053 0.000 0.995 154 V HN 0.031 nan 8.190 nan 0.000 0.471 155 S N 4.507 120.215 115.700 0.015 0.000 2.328 155 S HA 0.385 4.855 4.470 -0.000 0.000 0.204 155 S C -0.784 173.809 174.600 -0.012 0.000 1.475 155 S CA -0.551 57.652 58.200 0.005 0.000 1.148 155 S CB -0.153 63.048 63.200 0.001 0.000 1.077 155 S HN 0.931 nan 8.310 nan 0.000 0.479 156 D N 2.030 122.424 120.400 -0.009 0.000 2.342 156 D HA 0.569 5.209 4.640 -0.000 0.000 0.243 156 D C -1.836 174.442 176.300 -0.036 0.000 1.019 156 D CA -1.822 52.159 54.000 -0.033 0.000 0.864 156 D CB 1.857 42.638 40.800 -0.031 0.000 1.315 156 D HN 0.182 nan 8.370 nan 0.000 0.468 157 P HA 0.223 nan 4.420 nan 0.000 0.275 157 P C -0.885 176.357 177.300 -0.097 0.000 1.310 157 P CA -0.151 62.911 63.100 -0.064 0.000 0.904 157 P CB 0.470 32.136 31.700 -0.057 0.000 1.381 158 N N 0.999 119.638 118.700 -0.102 0.000 2.408 158 N HA 0.495 5.235 4.740 -0.000 0.000 0.280 158 N C 0.578 175.939 175.510 -0.248 0.000 1.002 158 N CA 0.164 53.142 53.050 -0.120 0.000 0.907 158 N CB 2.237 40.725 38.487 0.002 0.000 1.161 158 N HN 0.094 nan 8.380 nan 0.000 0.488 159 G N 0.513 108.865 108.800 -0.746 0.000 2.343 159 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.562 159 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.562 159 G C 0.462 174.842 174.900 -0.866 0.000 1.269 159 G CA -0.336 44.100 45.100 -1.107 0.000 1.011 159 G HN 0.546 nan 8.290 nan 0.000 0.498 160 G N -1.063 107.337 108.800 -0.666 0.000 2.650 160 G HA2 0.410 4.370 3.960 -0.000 0.000 0.214 160 G HA3 0.410 4.370 3.960 -0.000 0.000 0.214 160 G C 0.768 175.791 174.900 0.205 0.000 1.136 160 G CA 1.417 46.333 45.100 -0.306 0.000 0.789 160 G HN 1.480 nan 8.290 nan 0.000 0.536 161 R N -2.266 118.411 120.500 0.296 0.000 1.046 161 R HA -0.132 4.208 4.340 -0.000 0.000 0.427 161 R C -0.570 175.958 176.300 0.380 0.000 1.360 161 R CA 0.583 56.856 56.100 0.288 0.000 1.198 161 R CB -1.306 29.070 30.300 0.128 0.000 3.457 161 R HN 0.465 nan 8.270 nan 0.000 0.507 162 V N 2.990 122.993 119.914 0.150 0.000 2.994 162 V HA 0.920 5.040 4.120 -0.000 0.000 0.318 162 V C -0.244 175.813 176.094 -0.063 0.000 1.085 162 V CA 0.410 62.675 62.300 -0.058 0.000 0.998 162 V CB 1.902 33.658 31.823 -0.111 0.000 1.063 162 V HN 1.081 nan 8.190 nan 0.000 0.447 163 N N 2.462 121.083 118.700 -0.133 0.000 3.526 163 N HA 0.288 5.027 4.740 -0.000 0.000 0.328 163 N C 0.212 175.649 175.510 -0.121 0.000 1.601 163 N CA -0.184 52.812 53.050 -0.090 0.000 0.834 163 N CB 0.940 39.395 38.487 -0.054 0.000 1.983 163 N HN 0.447 nan 8.380 nan 0.000 0.579 164 K N -0.743 119.605 120.400 -0.087 0.000 2.155 164 K HA 0.046 4.366 4.320 -0.000 0.000 0.203 164 K C 0.573 177.109 176.600 -0.108 0.000 1.052 164 K CA 1.543 57.778 56.287 -0.087 0.000 0.948 164 K CB -0.338 32.129 32.500 -0.054 0.000 0.728 164 K HN 0.451 nan 8.250 nan 0.000 0.448 165 D N -0.243 120.092 120.400 -0.108 0.000 2.117 165 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 165 D C 1.822 178.006 176.300 -0.194 0.000 0.982 165 D CA 1.104 55.034 54.000 -0.116 0.000 0.828 165 D CB -0.042 40.708 40.800 -0.082 0.000 0.967 165 D HN 0.023 nan 8.370 nan 0.000 0.464 166 V N 1.028 120.766 119.914 -0.292 0.000 2.407 166 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 166 V C 2.414 178.224 176.094 -0.473 0.000 1.055 166 V CA 1.719 63.686 62.300 -0.555 0.000 1.049 166 V CB -0.449 30.869 31.823 -0.843 0.000 0.662 166 V HN 0.249 nan 8.190 nan 0.000 0.455 167 E N 0.304 120.308 120.200 -0.325 0.000 2.077 167 E HA -0.308 4.042 4.350 -0.000 0.000 0.193 167 E C 2.160 178.644 176.600 -0.194 0.000 0.989 167 E CA 1.595 57.842 56.400 -0.255 0.000 0.800 167 E CB -0.074 29.509 29.700 -0.194 0.000 0.746 167 E HN 0.571 nan 8.360 nan 0.000 0.452 168 E N 0.951 121.057 120.200 -0.157 0.000 2.077 168 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 168 E C 2.112 178.653 176.600 -0.100 0.000 0.989 168 E CA 1.720 58.055 56.400 -0.107 0.000 0.800 168 E CB -0.394 29.257 29.700 -0.081 0.000 0.746 168 E HN 0.642 nan 8.360 nan 0.000 0.452 169 I N -2.339 118.155 120.570 -0.126 0.000 2.617 169 I HA -0.045 4.125 4.170 -0.000 0.000 0.256 169 I C 2.133 178.207 176.117 -0.071 0.000 1.167 169 I CA 0.677 61.927 61.300 -0.084 0.000 1.469 169 I CB -0.298 37.661 38.000 -0.067 0.000 1.098 169 I HN -0.033 nan 8.210 nan 0.000 0.436 170 I N 1.357 121.850 120.570 -0.130 0.000 2.179 170 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 170 I C 2.724 178.805 176.117 -0.061 0.000 1.088 170 I CA 1.520 62.769 61.300 -0.084 0.000 1.357 170 I CB -0.374 37.538 38.000 -0.147 0.000 1.051 170 I HN 0.263 nan 8.210 nan 0.000 0.409 171 S N 0.674 116.325 115.700 -0.083 0.000 2.353 171 S HA -0.228 4.242 4.470 -0.000 0.000 0.222 171 S C 2.026 176.609 174.600 -0.028 0.000 1.035 171 S CA 1.613 59.780 58.200 -0.055 0.000 1.025 171 S CB -0.314 62.853 63.200 -0.056 0.000 0.902 171 S HN 0.322 nan 8.310 nan 0.000 0.440 172 M N 1.130 120.713 119.600 -0.028 0.000 2.082 172 M HA -0.211 4.269 4.480 -0.000 0.000 0.258 172 M C 2.455 178.750 176.300 -0.008 0.000 1.069 172 M CA 1.773 57.065 55.300 -0.014 0.000 1.102 172 M CB -0.601 31.993 32.600 -0.010 0.000 1.336 172 M HN 0.418 nan 8.290 nan 0.000 0.404 173 A N -0.544 122.275 122.820 -0.001 0.000 1.930 173 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 173 A C 2.238 179.820 177.584 -0.003 0.000 1.175 173 A CA 1.486 53.526 52.037 0.005 0.000 0.627 173 A CB -0.915 18.106 19.000 0.034 0.000 0.815 173 A HN 0.310 nan 8.150 nan 0.000 0.443 174 V N 0.294 120.208 119.914 -0.001 0.000 2.343 174 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 174 V C 2.282 178.376 176.094 0.000 0.000 1.051 174 V CA 2.513 64.816 62.300 0.005 0.000 1.036 174 V CB -0.734 31.094 31.823 0.007 0.000 0.654 174 V HN 0.731 nan 8.190 nan 0.000 0.451 175 D N -0.157 120.241 120.400 -0.004 0.000 2.092 175 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 175 D C 1.834 178.124 176.300 -0.016 0.000 0.994 175 D CA 1.531 55.528 54.000 -0.006 0.000 0.828 175 D CB -0.116 40.681 40.800 -0.006 0.000 0.963 175 D HN 0.371 nan 8.370 nan 0.000 0.450 176 D N -0.288 120.097 120.400 -0.025 0.000 2.133 176 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 176 D C 2.214 178.483 176.300 -0.052 0.000 1.001 176 D CA 0.784 54.756 54.000 -0.047 0.000 0.844 176 D CB -0.318 40.445 40.800 -0.061 0.000 0.944 176 D HN 0.322 nan 8.370 nan 0.000 0.447 177 L N 0.500 121.699 121.223 -0.040 0.000 2.044 177 L HA -0.103 4.237 4.340 -0.000 0.000 0.205 177 L C 2.271 179.125 176.870 -0.026 0.000 1.075 177 L CA 0.973 55.788 54.840 -0.040 0.000 0.747 177 L CB -0.353 41.687 42.059 -0.032 0.000 0.903 177 L HN -0.036 nan 8.230 nan 0.000 0.435 178 E N 0.118 120.311 120.200 -0.012 0.000 2.333 178 E HA -0.223 4.127 4.350 -0.000 0.000 0.200 178 E C 0.613 177.207 176.600 -0.009 0.000 1.010 178 E CA 1.107 57.505 56.400 -0.003 0.000 0.841 178 E CB -0.148 29.555 29.700 0.005 0.000 0.757 178 E HN 0.535 nan 8.360 nan 0.000 0.508 179 N N -0.918 117.770 118.700 -0.019 0.000 2.291 179 N HA 0.177 4.917 4.740 -0.000 0.000 0.244 179 N C -0.510 174.981 175.510 -0.031 0.000 1.216 179 N CA -0.253 52.785 53.050 -0.021 0.000 0.879 179 N CB 0.650 39.125 38.487 -0.020 0.000 1.167 179 N HN -0.048 nan 8.380 nan 0.000 0.515 180 M N -0.839 118.739 119.600 -0.037 0.000 2.823 180 M HA 0.485 4.965 4.480 -0.000 0.000 0.282 180 M C -0.305 175.980 176.300 -0.025 0.000 1.177 180 M CA -0.417 54.860 55.300 -0.039 0.000 0.871 180 M CB 1.170 33.736 32.600 -0.055 0.000 1.595 180 M HN -0.057 nan 8.290 nan 0.000 0.524 181 D N -1.635 118.753 120.400 -0.019 0.000 4.675 181 D HA 0.124 4.764 4.640 -0.000 0.000 0.368 181 D C -1.476 174.817 176.300 -0.012 0.000 1.728 181 D CA -0.499 53.491 54.000 -0.017 0.000 0.987 181 D CB -0.000 40.784 40.800 -0.027 0.000 1.422 181 D HN 0.660 nan 8.370 nan 0.000 0.594 182 L N 0.400 121.617 121.223 -0.009 0.000 3.550 182 L HA -0.214 4.126 4.340 -0.000 0.000 0.523 182 L C 0.248 177.120 176.870 0.003 0.000 1.312 182 L CA 0.740 55.579 54.840 -0.001 0.000 0.864 182 L CB -2.519 39.538 42.059 -0.004 0.000 1.592 182 L HN 0.763 nan 8.230 nan 0.000 0.859 183 N N 0.000 118.702 118.700 0.003 0.000 1.763 183 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 183 N CA 0.000 53.052 53.050 0.003 0.000 0.885 183 N CB 0.000 38.489 38.487 0.003 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667