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 2egk_1_B DATA FIRST_RESID 97 DATA SEQUENCE QRKVLTLEKG DNQTFGFEIQ TYGLHHXXXX XVEXVTFVAR VHESSPAQLA DATA SEQUENCE GLTPGDTIAS VNGLNVEGIR HREIVDIIKA SGNVLRLETL YXXXESQL 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 97 Q HA 0.000 nan 4.340 nan 0.000 0.214 97 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 97 Q CA 0.000 55.791 55.803 -0.021 0.000 1.022 97 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 98 R N 2.529 123.009 120.500 -0.032 0.000 2.549 98 R HA -0.023 4.317 4.340 0.000 0.000 0.336 98 R C -0.400 175.876 176.300 -0.041 0.000 0.891 98 R CA 0.727 56.803 56.100 -0.041 0.000 1.102 98 R CB 0.213 30.489 30.300 -0.040 0.000 0.899 98 R HN -0.001 nan 8.270 nan 0.000 0.407 99 K N 3.846 124.217 120.400 -0.049 0.000 2.268 99 K HA 0.163 4.483 4.320 0.000 0.000 0.276 99 K C -0.482 176.082 176.600 -0.060 0.000 1.080 99 K CA -0.428 55.830 56.287 -0.049 0.000 0.910 99 K CB 0.993 33.464 32.500 -0.049 0.000 1.163 99 K HN 0.268 nan 8.250 nan 0.000 0.465 100 V N 5.552 125.434 119.914 -0.053 0.000 2.881 100 V HA 0.399 4.519 4.120 0.000 0.000 0.303 100 V C -0.885 175.170 176.094 -0.065 0.000 1.070 100 V CA -0.232 62.032 62.300 -0.060 0.000 1.074 100 V CB 0.804 32.597 31.823 -0.049 0.000 1.012 100 V HN 0.694 nan 8.190 nan 0.000 0.482 101 L N 3.908 125.083 121.223 -0.080 0.000 2.556 101 L HA 0.652 4.992 4.340 0.000 0.000 0.257 101 L C -0.493 176.323 176.870 -0.090 0.000 0.955 101 L CA -0.335 54.455 54.840 -0.082 0.000 0.850 101 L CB 2.146 44.141 42.059 -0.106 0.000 1.398 101 L HN 0.759 nan 8.230 nan 0.000 0.412 102 T N -0.224 114.288 114.554 -0.070 0.000 2.921 102 T HA 0.886 5.236 4.350 0.000 0.000 0.297 102 T C -1.016 173.658 174.700 -0.043 0.000 1.013 102 T CA -0.594 61.465 62.100 -0.068 0.000 0.990 102 T CB 1.189 70.032 68.868 -0.042 0.000 1.023 102 T HN 0.285 nan 8.240 nan 0.000 0.447 103 L N 1.930 123.120 121.223 -0.054 0.000 2.322 103 L HA 0.798 5.138 4.340 0.000 0.000 0.269 103 L C 0.197 177.151 176.870 0.138 0.000 1.012 103 L CA -0.641 54.224 54.840 0.043 0.000 0.815 103 L CB 1.706 43.800 42.059 0.058 0.000 1.295 103 L HN 0.783 nan 8.230 nan 0.000 0.438 104 E N 1.170 121.491 120.200 0.201 0.000 2.331 104 E HA 0.638 4.988 4.350 0.000 0.000 0.275 104 E C -1.636 175.072 176.600 0.179 0.000 0.895 104 E CA -0.645 55.874 56.400 0.198 0.000 0.753 104 E CB 2.879 32.640 29.700 0.102 0.000 1.216 104 E HN 0.626 nan 8.360 nan 0.000 0.434 105 K N -0.046 120.425 120.400 0.119 0.000 2.617 105 K HA 0.660 4.980 4.320 0.000 0.000 0.293 105 K C -0.354 176.219 176.600 -0.045 0.000 1.034 105 K CA -0.852 55.435 56.287 -0.000 0.000 0.884 105 K CB 0.524 32.954 32.500 -0.117 0.000 1.541 105 K HN 0.453 nan 8.250 nan 0.000 0.409 106 G N -0.363 108.396 108.800 -0.068 0.000 2.552 106 G HA2 0.423 4.383 3.960 0.000 0.000 0.318 106 G HA3 0.423 4.383 3.960 0.000 0.000 0.318 106 G C -1.091 173.758 174.900 -0.084 0.000 1.240 106 G CA -0.796 44.269 45.100 -0.059 0.000 1.002 106 G HN 0.594 nan 8.290 nan 0.000 0.493 107 D N 0.124 120.490 120.400 -0.057 0.000 2.455 107 D HA 0.077 4.717 4.640 0.000 0.000 0.241 107 D C 0.391 176.653 176.300 -0.064 0.000 1.138 107 D CA 0.682 54.648 54.000 -0.058 0.000 0.877 107 D CB 0.121 40.900 40.800 -0.036 0.000 1.187 107 D HN 0.548 nan 8.370 nan 0.000 0.451 108 N N 1.070 119.726 118.700 -0.074 0.000 2.753 108 N HA -0.222 4.519 4.740 0.000 0.000 0.252 108 N C -0.405 175.055 175.510 -0.083 0.000 1.071 108 N CA 0.209 53.218 53.050 -0.069 0.000 0.690 108 N CB -0.562 37.897 38.487 -0.046 0.000 0.906 108 N HN 0.599 nan 8.380 nan 0.000 0.552 109 Q N -0.218 119.507 119.800 -0.126 0.000 2.841 109 Q HA 0.533 4.873 4.340 0.000 0.000 0.309 109 Q C -1.582 174.277 176.000 -0.235 0.000 0.868 109 Q CA -0.539 55.177 55.803 -0.145 0.000 0.760 109 Q CB 1.910 30.570 28.738 -0.130 0.000 1.454 109 Q HN 0.267 nan 8.270 nan 0.000 0.449 110 T N -2.033 112.369 114.554 -0.252 0.000 2.900 110 T HA 0.468 4.818 4.350 0.000 0.000 0.303 110 T C 0.062 174.583 174.700 -0.297 0.000 1.142 110 T CA -0.579 61.309 62.100 -0.354 0.000 1.007 110 T CB 0.472 69.198 68.868 -0.236 0.000 1.156 110 T HN 0.441 nan 8.240 nan 0.000 0.490 111 F N 1.362 121.303 119.950 -0.015 0.000 2.373 111 F HA 0.234 4.761 4.527 0.000 0.000 0.300 111 F C 2.371 178.240 175.800 0.116 0.000 1.080 111 F CA 1.219 59.273 58.000 0.091 0.000 1.417 111 F CB -0.750 38.394 39.000 0.239 0.000 1.070 111 F HN 1.128 nan 8.300 nan 0.000 0.546 112 G N -0.411 108.449 108.800 0.100 0.000 2.157 112 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 112 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 112 G C 0.124 175.021 174.900 -0.004 0.000 0.982 112 G CA 0.041 45.127 45.100 -0.024 0.000 0.650 112 G HN 0.431 nan 8.290 nan 0.000 0.527 113 F N -0.488 119.406 119.950 -0.093 0.000 2.654 113 F HA 0.950 5.477 4.527 0.000 0.000 0.334 113 F C -0.231 175.576 175.800 0.011 0.000 1.078 113 F CA -2.146 55.850 58.000 -0.006 0.000 0.986 113 F CB 1.096 40.130 39.000 0.057 0.000 1.362 113 F HN 0.054 nan 8.300 nan 0.000 0.498 114 E N 1.345 121.665 120.200 0.199 0.000 2.317 114 E HA 0.636 4.986 4.350 0.000 0.000 0.270 114 E C -1.127 175.613 176.600 0.234 0.000 0.885 114 E CA -0.983 55.475 56.400 0.098 0.000 0.760 114 E CB 3.223 33.022 29.700 0.165 0.000 1.227 114 E HN 0.735 nan 8.360 nan 0.000 0.434 115 I N -1.895 118.781 120.570 0.176 0.000 2.957 115 I HA 0.573 4.743 4.170 0.000 0.000 0.310 115 I C -0.898 175.324 176.117 0.175 0.000 1.063 115 I CA -0.976 60.468 61.300 0.240 0.000 1.033 115 I CB 1.941 40.097 38.000 0.260 0.000 1.230 115 I HN 0.203 nan 8.210 nan 0.000 0.447 116 Q N 1.984 121.889 119.800 0.175 0.000 2.331 116 Q HA 0.519 4.859 4.340 0.000 0.000 0.272 116 Q C -1.441 174.554 176.000 -0.008 0.000 1.062 116 Q CA -0.534 55.263 55.803 -0.010 0.000 0.806 116 Q CB 2.748 31.454 28.738 -0.055 0.000 1.312 116 Q HN 0.824 nan 8.270 nan 0.000 0.431 117 T N 2.528 116.963 114.554 -0.199 0.000 2.812 117 T HA 0.610 4.960 4.350 0.000 0.000 0.282 117 T C -0.946 173.590 174.700 -0.273 0.000 0.990 117 T CA -0.397 61.667 62.100 -0.060 0.000 0.960 117 T CB 0.421 69.333 68.868 0.072 0.000 0.948 117 T HN 0.232 nan 8.240 nan 0.000 0.438 118 Y N 0.538 120.918 120.300 0.133 0.000 2.409 118 Y HA 0.607 5.157 4.550 0.000 0.000 0.339 118 Y C 0.838 176.794 175.900 0.094 0.000 1.033 118 Y CA -1.070 57.085 58.100 0.091 0.000 1.094 118 Y CB 1.677 40.182 38.460 0.075 0.000 1.210 118 Y HN 0.802 nan 8.280 nan 0.000 0.456 119 G N 4.283 113.212 108.800 0.216 0.000 2.504 119 G HA2 0.574 4.534 3.960 0.000 0.000 0.326 119 G HA3 0.574 4.534 3.960 0.000 0.000 0.326 119 G C -0.765 174.262 174.900 0.212 0.000 1.073 119 G CA -0.454 44.743 45.100 0.162 0.000 1.030 119 G HN 0.515 nan 8.290 nan 0.000 0.448 120 L N 1.296 122.629 121.223 0.182 0.000 2.376 120 L HA 0.686 5.026 4.340 0.000 0.000 0.267 120 L C 0.160 177.140 176.870 0.183 0.000 1.035 120 L CA -1.195 53.777 54.840 0.221 0.000 0.800 120 L CB 1.494 43.640 42.059 0.146 0.000 1.290 120 L HN 0.435 nan 8.230 nan 0.000 0.462 121 H N -2.224 116.868 119.070 0.037 0.000 2.949 121 H HA 0.813 5.369 4.556 0.000 0.000 0.310 121 H C -0.365 174.976 175.328 0.020 0.000 1.405 121 H CA -0.080 55.984 56.048 0.027 0.000 1.253 121 H CB 1.093 30.868 29.762 0.022 0.000 1.932 121 H HN 0.682 nan 8.280 nan 0.000 0.602 132 T N 5.516 120.180 114.554 0.184 0.000 2.770 132 T HA 0.825 5.175 4.350 0.000 0.000 0.283 132 T C -0.792 173.958 174.700 0.084 0.000 0.988 132 T CA -0.055 62.173 62.100 0.213 0.000 0.957 132 T CB 0.977 69.920 68.868 0.126 0.000 0.930 132 T HN 0.538 nan 8.240 nan 0.000 0.443 133 F N 1.173 121.237 119.950 0.190 0.000 2.557 133 F HA 0.608 5.135 4.527 0.000 0.000 0.336 133 F C 0.158 176.057 175.800 0.165 0.000 1.058 133 F CA -1.354 56.747 58.000 0.168 0.000 0.988 133 F CB 1.129 40.253 39.000 0.207 0.000 1.275 133 F HN 0.155 nan 8.300 nan 0.000 0.488 134 V N 2.518 122.617 119.914 0.309 0.000 2.364 134 V HA 0.532 4.652 4.120 0.000 0.000 0.272 134 V C 0.489 176.746 176.094 0.272 0.000 1.036 134 V CA -0.466 61.991 62.300 0.260 0.000 0.880 134 V CB 0.188 32.084 31.823 0.122 0.000 0.991 134 V HN 0.939 nan 8.190 nan 0.000 0.460 135 A N 6.718 129.704 122.820 0.276 0.000 3.364 135 A HA 0.418 4.738 4.320 0.000 0.000 0.157 135 A C 0.875 178.586 177.584 0.212 0.000 1.964 135 A CA -0.212 51.956 52.037 0.218 0.000 1.162 135 A CB -0.071 19.040 19.000 0.184 0.000 1.836 135 A HN 0.739 nan 8.150 nan 0.000 0.802 136 R N -1.332 119.290 120.500 0.203 0.000 2.756 136 R HA 0.353 4.693 4.340 0.000 0.000 0.264 136 R C -1.360 175.134 176.300 0.323 0.000 1.026 136 R CA 0.089 56.315 56.100 0.210 0.000 1.121 136 R CB 0.213 30.610 30.300 0.162 0.000 0.999 136 R HN 0.255 nan 8.270 nan 0.000 0.449 137 V N 3.771 123.864 119.914 0.299 0.000 2.380 137 V HA 0.100 4.220 4.120 0.000 0.000 0.272 137 V C -0.784 175.516 176.094 0.342 0.000 1.011 137 V CA -0.880 61.620 62.300 0.335 0.000 0.826 137 V CB 0.679 32.621 31.823 0.198 0.000 1.040 137 V HN 0.706 nan 8.190 nan 0.000 0.441 138 H N 1.377 120.514 119.070 0.112 0.000 3.016 138 H HA 0.183 4.739 4.556 0.000 0.000 0.345 138 H C 0.464 175.833 175.328 0.069 0.000 1.066 138 H CA 0.205 56.300 56.048 0.079 0.000 1.390 138 H CB 0.376 30.180 29.762 0.070 0.000 1.344 138 H HN 0.581 nan 8.280 nan 0.000 0.605 139 E N 0.474 120.768 120.200 0.157 0.000 2.408 139 E HA 0.088 4.438 4.350 0.000 0.000 0.259 139 E C 0.138 176.799 176.600 0.102 0.000 1.110 139 E CA 0.487 56.947 56.400 0.100 0.000 0.929 139 E CB 0.382 30.116 29.700 0.058 0.000 0.971 139 E HN 0.646 nan 8.360 nan 0.000 0.438 140 S N 0.101 115.845 115.700 0.074 0.000 3.581 140 S HA -0.194 4.276 4.470 0.000 0.000 0.354 140 S C -0.327 174.317 174.600 0.072 0.000 1.059 140 S CA 0.855 59.092 58.200 0.062 0.000 1.060 140 S CB -2.106 61.125 63.200 0.051 0.000 0.908 140 S HN 0.607 nan 8.310 nan 0.000 0.475 141 S N -1.189 114.565 115.700 0.091 0.000 2.532 141 S HA 0.724 5.194 4.470 0.000 0.000 0.301 141 S C -1.858 172.804 174.600 0.104 0.000 1.083 141 S CA -1.925 56.335 58.200 0.100 0.000 1.025 141 S CB 2.272 65.552 63.200 0.132 0.000 1.056 141 S HN -0.082 nan 8.310 nan 0.000 0.494 142 P HA -0.185 nan 4.420 nan 0.000 0.218 142 P C 1.545 178.916 177.300 0.118 0.000 1.152 142 P CA 2.278 65.456 63.100 0.131 0.000 0.857 142 P CB -0.118 31.706 31.700 0.207 0.000 0.787 143 A N -0.707 122.202 122.820 0.148 0.000 1.933 143 A HA -0.268 4.052 4.320 0.000 0.000 0.218 143 A C 2.380 179.991 177.584 0.045 0.000 1.175 143 A CA 1.711 53.798 52.037 0.082 0.000 0.628 143 A CB -1.261 17.827 19.000 0.147 0.000 0.814 143 A HN 0.209 nan 8.150 nan 0.000 0.444 144 Q N -0.748 119.097 119.800 0.074 0.000 1.965 144 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 144 Q C 1.926 177.949 176.000 0.038 0.000 0.981 144 Q CA 1.579 57.416 55.803 0.057 0.000 0.834 144 Q CB -0.272 28.508 28.738 0.071 0.000 0.900 144 Q HN 0.431 nan 8.270 nan 0.000 0.426 145 L N 0.946 122.195 121.223 0.043 0.000 2.064 145 L HA -0.240 4.101 4.340 0.000 0.000 0.216 145 L C 2.414 179.295 176.870 0.019 0.000 1.077 145 L CA 2.198 57.057 54.840 0.032 0.000 0.766 145 L CB -1.046 41.036 42.059 0.038 0.000 0.890 145 L HN 0.355 nan 8.230 nan 0.000 0.435 146 A N -1.330 121.499 122.820 0.015 0.000 2.168 146 A HA 0.277 4.597 4.320 0.000 0.000 0.215 146 A C 1.866 179.438 177.584 -0.020 0.000 1.152 146 A CA 0.989 53.022 52.037 -0.008 0.000 0.716 146 A CB -0.759 18.227 19.000 -0.024 0.000 0.794 146 A HN 0.635 nan 8.150 nan 0.000 0.465 147 G N -1.750 107.044 108.800 -0.010 0.000 2.136 147 G HA2 -0.181 3.779 3.960 0.000 0.000 0.242 147 G HA3 -0.181 3.779 3.960 0.000 0.000 0.242 147 G C 0.100 174.982 174.900 -0.029 0.000 0.989 147 G CA 0.237 45.329 45.100 -0.013 0.000 0.682 147 G HN 0.902 nan 8.290 nan 0.000 0.522 148 L N 2.013 123.205 121.223 -0.051 0.000 2.483 148 L HA 0.620 4.960 4.340 0.000 0.000 0.276 148 L C 0.942 177.788 176.870 -0.040 0.000 1.213 148 L CA 1.302 56.089 54.840 -0.089 0.000 0.843 148 L CB 0.791 42.746 42.059 -0.175 0.000 1.107 148 L HN 0.678 nan 8.230 nan 0.000 0.487 149 T N 2.403 116.937 114.554 -0.034 0.000 2.893 149 T HA 0.675 5.025 4.350 0.000 0.000 0.293 149 T C -2.703 172.015 174.700 0.030 0.000 1.027 149 T CA -1.915 60.189 62.100 0.008 0.000 0.988 149 T CB 1.661 70.536 68.868 0.012 0.000 1.043 149 T HN 0.391 nan 8.240 nan 0.000 0.461 150 P HA 0.375 nan 4.420 nan 0.000 0.269 150 P C 1.274 178.647 177.300 0.121 0.000 1.217 150 P CA 1.300 64.463 63.100 0.106 0.000 0.783 150 P CB 0.147 31.911 31.700 0.106 0.000 0.898 151 G N 0.086 109.001 108.800 0.193 0.000 2.284 151 G HA2 -0.203 3.757 3.960 0.000 0.000 0.247 151 G HA3 -0.203 3.757 3.960 0.000 0.000 0.247 151 G C 0.062 175.164 174.900 0.337 0.000 1.012 151 G CA -0.138 45.116 45.100 0.258 0.000 0.618 151 G HN 0.548 nan 8.290 nan 0.000 0.521 152 D N 1.469 121.964 120.400 0.158 0.000 2.414 152 D HA 0.384 5.024 4.640 0.000 0.000 0.242 152 D C 0.297 176.500 176.300 -0.161 0.000 1.129 152 D CA 0.787 54.800 54.000 0.021 0.000 0.885 152 D CB 0.907 41.688 40.800 -0.032 0.000 1.198 152 D HN 0.091 nan 8.370 nan 0.000 0.437 153 T N 2.586 116.926 114.554 -0.357 0.000 2.743 153 T HA 0.284 4.634 4.350 0.000 0.000 0.293 153 T C 0.721 175.223 174.700 -0.329 0.000 0.945 153 T CA -0.432 61.269 62.100 -0.664 0.000 1.030 153 T CB 0.337 68.811 68.868 -0.657 0.000 0.912 153 T HN 0.160 nan 8.240 nan 0.000 0.483 154 I N 3.415 123.825 120.570 -0.266 0.000 2.379 154 I HA 0.226 4.396 4.170 0.000 0.000 0.290 154 I C 1.094 177.132 176.117 -0.132 0.000 1.063 154 I CA -0.146 61.064 61.300 -0.150 0.000 1.351 154 I CB 1.081 39.036 38.000 -0.075 0.000 1.410 154 I HN 0.763 nan 8.210 nan 0.000 0.505 155 A N 4.424 127.177 122.820 -0.112 0.000 2.167 155 A HA 0.214 4.534 4.320 0.000 0.000 0.208 155 A C 0.798 178.344 177.584 -0.062 0.000 1.198 155 A CA 0.173 52.159 52.037 -0.085 0.000 0.863 155 A CB 0.476 19.427 19.000 -0.082 0.000 0.904 155 A HN 0.559 nan 8.150 nan 0.000 0.484 156 S N -0.588 115.072 115.700 -0.066 0.000 2.575 156 S HA 0.573 5.043 4.470 0.000 0.000 0.278 156 S C -1.694 172.869 174.600 -0.061 0.000 1.139 156 S CA -0.343 57.823 58.200 -0.056 0.000 0.954 156 S CB 1.640 64.809 63.200 -0.052 0.000 1.054 156 S HN 0.264 nan 8.310 nan 0.000 0.483 157 V N 5.785 125.669 119.914 -0.050 0.000 2.444 157 V HA 0.474 4.595 4.120 0.000 0.000 0.294 157 V C -0.329 175.736 176.094 -0.049 0.000 1.022 157 V CA -0.798 61.470 62.300 -0.054 0.000 0.850 157 V CB 1.399 33.199 31.823 -0.037 0.000 0.992 157 V HN 1.037 nan 8.190 nan 0.000 0.426 158 N N 4.405 123.069 118.700 -0.060 0.000 2.716 158 N HA -0.238 4.502 4.740 0.000 0.000 0.250 158 N C 1.232 176.721 175.510 -0.036 0.000 1.033 158 N CA 1.507 54.528 53.050 -0.048 0.000 0.727 158 N CB -1.013 37.450 38.487 -0.039 0.000 0.950 158 N HN 1.491 nan 8.380 nan 0.000 0.541 159 G N -1.950 106.828 108.800 -0.038 0.000 2.234 159 G HA2 -0.330 3.630 3.960 0.000 0.000 0.260 159 G HA3 -0.330 3.630 3.960 0.000 0.000 0.260 159 G C 0.076 174.960 174.900 -0.026 0.000 0.987 159 G CA 0.568 45.650 45.100 -0.030 0.000 0.625 159 G HN 0.434 nan 8.290 nan 0.000 0.532 160 L N 0.870 122.077 121.223 -0.027 0.000 2.357 160 L HA 0.437 4.777 4.340 0.000 0.000 0.273 160 L C 0.561 177.416 176.870 -0.025 0.000 1.080 160 L CA -0.978 53.849 54.840 -0.022 0.000 0.803 160 L CB 1.147 43.194 42.059 -0.020 0.000 1.174 160 L HN 0.209 nan 8.230 nan 0.000 0.443 161 N N 1.670 120.358 118.700 -0.021 0.000 2.422 161 N HA 0.120 4.861 4.740 0.000 0.000 0.264 161 N C 0.177 175.675 175.510 -0.020 0.000 1.063 161 N CA -0.299 52.737 53.050 -0.023 0.000 0.959 161 N CB 1.978 40.453 38.487 -0.020 0.000 1.087 161 N HN 0.516 nan 8.380 nan 0.000 0.483 162 V N 0.337 120.237 119.914 -0.023 0.000 3.444 162 V HA 0.322 4.442 4.120 0.000 0.000 0.308 162 V C 0.234 176.322 176.094 -0.010 0.000 1.371 162 V CA -0.214 62.076 62.300 -0.016 0.000 1.141 162 V CB -0.790 31.023 31.823 -0.018 0.000 1.037 162 V HN 0.495 nan 8.190 nan 0.000 0.433 163 E N 1.331 121.523 120.200 -0.013 0.000 2.259 163 E HA 0.572 4.922 4.350 0.000 0.000 0.281 163 E C 1.187 177.791 176.600 0.006 0.000 1.027 163 E CA 0.180 56.577 56.400 -0.006 0.000 0.838 163 E CB 1.184 30.875 29.700 -0.015 0.000 1.066 163 E HN 0.454 nan 8.360 nan 0.000 0.401 164 G N 2.748 111.560 108.800 0.020 0.000 2.268 164 G HA2 -0.270 3.690 3.960 0.000 0.000 0.240 164 G HA3 -0.270 3.690 3.960 0.000 0.000 0.240 164 G C 0.217 175.130 174.900 0.022 0.000 1.010 164 G CA -0.336 44.776 45.100 0.021 0.000 0.618 164 G HN 0.430 nan 8.290 nan 0.000 0.516 165 I N 2.276 122.858 120.570 0.019 0.000 2.638 165 I HA 0.456 4.626 4.170 0.000 0.000 0.286 165 I C 1.257 177.395 176.117 0.035 0.000 1.088 165 I CA -0.882 60.429 61.300 0.018 0.000 1.397 165 I CB 1.012 39.017 38.000 0.007 0.000 1.414 165 I HN 0.506 nan 8.210 nan 0.000 0.566 166 R N 5.156 125.678 120.500 0.037 0.000 2.486 166 R HA 0.290 4.630 4.340 0.000 0.000 0.286 166 R C 1.409 177.754 176.300 0.075 0.000 0.999 166 R CA -0.463 55.675 56.100 0.064 0.000 0.993 166 R CB 0.496 30.832 30.300 0.060 0.000 1.084 166 R HN 0.706 nan 8.270 nan 0.000 0.487 167 H N 3.352 122.429 119.070 0.012 0.000 2.280 167 H HA -0.322 4.234 4.556 0.000 0.000 0.284 167 H C 1.575 176.906 175.328 0.004 0.000 1.108 167 H CA 3.242 59.294 56.048 0.007 0.000 1.163 167 H CB 0.141 29.899 29.762 -0.007 0.000 1.358 167 H HN 0.772 nan 8.280 nan 0.000 0.505 168 R N 0.224 120.713 120.500 -0.019 0.000 2.241 168 R HA -0.072 4.268 4.340 0.000 0.000 0.224 168 R C 2.022 178.270 176.300 -0.087 0.000 1.101 168 R CA 1.524 57.575 56.100 -0.082 0.000 0.995 168 R CB -0.092 30.236 30.300 0.047 0.000 0.870 168 R HN 0.315 nan 8.270 nan 0.000 0.463 169 E N 1.413 121.580 120.200 -0.055 0.000 2.086 169 E HA 0.010 4.360 4.350 0.000 0.000 0.190 169 E C 2.000 178.564 176.600 -0.059 0.000 0.975 169 E CA 0.762 57.138 56.400 -0.039 0.000 0.813 169 E CB -0.004 29.688 29.700 -0.014 0.000 0.768 169 E HN 0.416 nan 8.360 nan 0.000 0.457 170 I N 0.422 120.943 120.570 -0.081 0.000 2.226 170 I HA -0.242 3.929 4.170 0.000 0.000 0.245 170 I C 2.357 178.413 176.117 -0.103 0.000 1.100 170 I CA 0.692 61.947 61.300 -0.074 0.000 1.374 170 I CB -0.249 37.710 38.000 -0.068 0.000 1.057 170 I HN -0.074 nan 8.210 nan 0.000 0.413 171 V N 0.667 120.462 119.914 -0.198 0.000 2.490 171 V HA -0.280 3.840 4.120 0.000 0.000 0.250 171 V C 1.898 177.935 176.094 -0.095 0.000 1.061 171 V CA 1.862 64.046 62.300 -0.192 0.000 1.064 171 V CB -0.656 30.977 31.823 -0.316 0.000 0.670 171 V HN 0.400 nan 8.190 nan 0.000 0.461 172 D N -0.286 120.071 120.400 -0.073 0.000 2.183 172 D HA 0.047 4.687 4.640 0.000 0.000 0.205 172 D C 2.057 178.344 176.300 -0.020 0.000 0.962 172 D CA 0.824 54.801 54.000 -0.037 0.000 0.849 172 D CB -0.045 40.738 40.800 -0.029 0.000 0.978 172 D HN 0.365 nan 8.370 nan 0.000 0.488 173 I N 0.590 121.145 120.570 -0.024 0.000 2.361 173 I HA -0.190 3.980 4.170 0.000 0.000 0.251 173 I C 2.174 178.289 176.117 -0.003 0.000 1.133 173 I CA 0.715 62.006 61.300 -0.014 0.000 1.413 173 I CB -0.028 37.960 38.000 -0.019 0.000 1.073 173 I HN -0.021 nan 8.210 nan 0.000 0.424 174 I N 0.454 121.024 120.570 -0.000 0.000 2.406 174 I HA -0.210 3.960 4.170 0.000 0.000 0.249 174 I C 2.332 178.499 176.117 0.083 0.000 1.122 174 I CA 1.187 62.505 61.300 0.031 0.000 1.431 174 I CB -0.194 37.830 38.000 0.039 0.000 1.087 174 I HN 0.121 nan 8.210 nan 0.000 0.424 175 K N 0.786 121.216 120.400 0.049 0.000 2.288 175 K HA -0.009 4.311 4.320 0.000 0.000 0.201 175 K C 2.056 178.682 176.600 0.044 0.000 1.048 175 K CA 1.011 57.329 56.287 0.051 0.000 0.956 175 K CB -0.028 32.480 32.500 0.013 0.000 0.746 175 K HN 0.252 nan 8.250 nan 0.000 0.461 176 A N 0.419 123.257 122.820 0.030 0.000 2.119 176 A HA -0.035 4.286 4.320 0.000 0.000 0.217 176 A C 1.741 179.344 177.584 0.032 0.000 1.153 176 A CA 1.194 53.245 52.037 0.023 0.000 0.692 176 A CB 0.033 19.039 19.000 0.011 0.000 0.799 176 A HN 0.084 nan 8.150 nan 0.000 0.458 177 S N -1.198 114.532 115.700 0.050 0.000 2.540 177 S HA 0.433 4.903 4.470 0.000 0.000 0.218 177 S C 1.207 175.862 174.600 0.091 0.000 0.977 177 S CA 0.483 58.717 58.200 0.056 0.000 0.918 177 S CB -0.107 63.117 63.200 0.039 0.000 0.806 177 S HN 1.367 nan 8.310 nan 0.000 0.496 178 G N 3.117 111.981 108.800 0.106 0.000 2.552 178 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 178 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 178 G C 0.233 175.247 174.900 0.191 0.000 1.234 178 G CA 0.096 45.260 45.100 0.105 0.000 0.944 178 G HN 0.384 nan 8.290 nan 0.000 0.568 179 N N 0.096 118.864 118.700 0.115 0.000 2.635 179 N HA 0.052 4.792 4.740 0.000 0.000 0.191 179 N C 0.469 176.154 175.510 0.291 0.000 1.155 179 N CA 1.352 54.475 53.050 0.121 0.000 0.927 179 N CB -0.029 38.480 38.487 0.037 0.000 0.976 179 N HN 0.533 nan 8.380 nan 0.000 0.448 180 V N 1.181 121.268 119.914 0.289 0.000 2.656 180 V HA 0.482 4.602 4.120 0.000 0.000 0.307 180 V C -0.542 175.596 176.094 0.072 0.000 1.051 180 V CA -1.026 61.394 62.300 0.199 0.000 0.893 180 V CB 2.421 34.299 31.823 0.092 0.000 0.999 180 V HN -0.093 nan 8.190 nan 0.000 0.426 181 L N 4.263 125.408 121.223 -0.130 0.000 2.464 181 L HA 0.707 5.047 4.340 0.000 0.000 0.266 181 L C -0.718 176.016 176.870 -0.225 0.000 0.965 181 L CA -0.466 54.177 54.840 -0.328 0.000 0.833 181 L CB 1.963 43.453 42.059 -0.948 0.000 1.296 181 L HN 0.751 nan 8.230 nan 0.000 0.405 182 R N 5.292 125.696 120.500 -0.161 0.000 2.388 182 R HA 0.732 5.072 4.340 0.000 0.000 0.314 182 R C -1.848 174.377 176.300 -0.126 0.000 0.959 182 R CA -0.524 55.502 56.100 -0.124 0.000 0.851 182 R CB 0.804 31.057 30.300 -0.078 0.000 1.168 182 R HN 0.783 nan 8.270 nan 0.000 0.472 183 L N 2.865 124.000 121.223 -0.147 0.000 2.334 183 L HA 0.510 4.850 4.340 0.000 0.000 0.272 183 L C -0.124 176.676 176.870 -0.117 0.000 1.020 183 L CA -0.758 53.995 54.840 -0.144 0.000 0.812 183 L CB 2.086 44.019 42.059 -0.209 0.000 1.264 183 L HN 0.539 nan 8.230 nan 0.000 0.439 184 E N 1.510 121.647 120.200 -0.103 0.000 2.207 184 E HA 0.293 4.643 4.350 0.000 0.000 0.250 184 E C -0.960 175.581 176.600 -0.098 0.000 0.890 184 E CA -0.417 55.930 56.400 -0.088 0.000 0.749 184 E CB 1.826 31.485 29.700 -0.069 0.000 1.193 184 E HN 0.662 nan 8.360 nan 0.000 0.423 185 T N -0.086 114.407 114.554 -0.102 0.000 2.943 185 T HA 0.516 4.866 4.350 0.000 0.000 0.284 185 T C 0.291 174.938 174.700 -0.087 0.000 1.015 185 T CA -0.860 61.174 62.100 -0.109 0.000 1.042 185 T CB 1.011 69.810 68.868 -0.115 0.000 1.055 185 T HN 0.234 nan 8.240 nan 0.000 0.500 186 L N 2.496 123.662 121.223 -0.095 0.000 2.278 186 L HA 0.454 4.794 4.340 0.000 0.000 0.287 186 L C 1.261 178.105 176.870 -0.045 0.000 1.072 186 L CA -0.988 53.812 54.840 -0.068 0.000 0.819 186 L CB -0.265 41.749 42.059 -0.076 0.000 1.176 186 L HN 1.032 nan 8.230 nan 0.000 0.435 192 S N 1.547 117.230 115.700 -0.027 0.000 2.575 192 S HA 0.668 5.138 4.470 0.000 0.000 0.278 192 S C -0.376 174.211 174.600 -0.022 0.000 1.139 192 S CA -0.986 57.203 58.200 -0.019 0.000 0.954 192 S CB 1.648 64.839 63.200 -0.015 0.000 1.054 192 S HN 0.498 nan 8.310 nan 0.000 0.483 193 Q N 1.829 121.620 119.800 -0.015 0.000 2.421 193 Q HA 0.543 4.883 4.340 0.000 0.000 0.255 193 Q C -0.209 175.782 176.000 -0.015 0.000 1.013 193 Q CA 0.096 55.890 55.803 -0.015 0.000 0.895 193 Q CB 0.654 29.386 28.738 -0.009 0.000 1.271 193 Q HN 0.776 nan 8.270 nan 0.000 0.460 194 L N 0.000 121.213 121.223 -0.016 0.000 2.949 194 L HA 0.000 4.340 4.340 0.000 0.000 0.249 194 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 194 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 194 L HN 0.000 nan 8.230 nan 0.000 0.502