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 2og3_1_A DATA FIRST_RESID 50 DATA SEQUENCE TASWFTALTQ HGKEELRFPR GQGVPINTNS GPDDQIGYYR RAXXXXXXXX DATA SEQUENCE XXXXXLSPRW YFYYLGTGPE ASLPYGANKE GIVWVATEGA LNTPKDHIGT DATA SEQUENCE RNPNNNAATV LQLPQGTTLP KGFYA 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.635 174.700 -0.108 0.000 1.109 50 T CA 0.000 62.036 62.100 -0.106 0.000 1.349 50 T CB 0.000 68.824 68.868 -0.073 0.000 0.612 51 A N 2.207 124.941 122.820 -0.143 0.000 2.610 51 A HA 0.841 5.167 4.320 0.011 0.000 0.291 51 A C -0.108 177.344 177.584 -0.219 0.000 1.086 51 A CA -0.266 51.678 52.037 -0.155 0.000 0.677 51 A CB 1.415 20.284 19.000 -0.219 0.000 1.278 51 A HN 1.353 nan 8.150 nan 0.000 0.414 52 S N -0.733 114.773 115.700 -0.323 0.000 2.568 52 S HA 0.143 4.619 4.470 0.011 0.000 0.282 52 S C 0.605 175.001 174.600 -0.340 0.000 1.338 52 S CA 0.273 58.156 58.200 -0.529 0.000 1.045 52 S CB -0.042 62.902 63.200 -0.428 0.000 0.873 52 S HN 0.579 nan 8.310 nan 0.000 0.516 53 W N 3.094 124.206 121.300 -0.313 0.000 2.465 53 W HA 0.125 4.790 4.660 0.009 0.000 0.268 53 W C 0.084 176.193 176.519 -0.685 0.000 1.242 53 W CA -0.244 56.771 57.345 -0.550 0.000 1.248 53 W CB 0.019 28.991 29.460 -0.814 0.000 1.118 53 W HN 0.496 nan 8.180 nan 0.000 0.587 54 F N -0.563 119.527 119.950 0.234 0.000 2.575 54 F HA 0.360 4.893 4.527 0.009 0.000 0.330 54 F C 1.020 176.932 175.800 0.186 0.000 1.056 54 F CA -1.693 56.418 58.000 0.184 0.000 0.964 54 F CB 0.142 39.220 39.000 0.131 0.000 1.258 54 F HN -0.468 nan 8.300 nan 0.000 0.484 55 T N -0.456 114.318 114.554 0.368 0.000 2.802 55 T HA 0.573 4.929 4.350 0.011 0.000 0.305 55 T C 0.129 174.962 174.700 0.222 0.000 1.053 55 T CA -0.696 61.570 62.100 0.278 0.000 1.058 55 T CB 0.768 69.759 68.868 0.205 0.000 0.988 55 T HN 0.830 nan 8.240 nan 0.000 0.539 56 A N 1.470 124.315 122.820 0.040 0.000 2.351 56 A HA 0.576 4.903 4.320 0.011 0.000 0.257 56 A C 0.270 177.868 177.584 0.022 0.000 1.087 56 A CA -0.852 51.035 52.037 -0.249 0.000 0.798 56 A CB -0.055 18.493 19.000 -0.753 0.000 1.033 56 A HN 0.887 nan 8.150 nan 0.000 0.488 57 L N 1.875 123.170 121.223 0.121 0.000 2.265 57 L HA 0.265 4.612 4.340 0.011 0.000 0.288 57 L C 0.052 177.079 176.870 0.261 0.000 1.058 57 L CA -0.151 54.816 54.840 0.212 0.000 0.809 57 L CB 1.154 43.310 42.059 0.161 0.000 1.179 57 L HN 0.710 nan 8.230 nan 0.000 0.429 58 T N 3.191 117.841 114.554 0.160 0.000 2.771 58 T HA 0.111 4.467 4.350 0.011 0.000 0.291 58 T C 0.005 174.458 174.700 -0.411 0.000 0.954 58 T CA -0.280 61.769 62.100 -0.085 0.000 1.045 58 T CB 1.124 69.849 68.868 -0.239 0.000 0.917 58 T HN 0.474 nan 8.240 nan 0.000 0.484 59 Q N 2.712 122.281 119.800 -0.385 0.000 2.369 59 Q HA 0.067 4.413 4.340 0.011 0.000 0.247 59 Q C 0.451 176.071 176.000 -0.633 0.000 1.083 59 Q CA -0.307 54.996 55.803 -0.833 0.000 0.905 59 Q CB 0.231 28.890 28.738 -0.132 0.000 1.305 59 Q HN 0.748 nan 8.270 nan 0.000 0.465 60 H N 1.954 120.762 119.070 -0.438 0.000 2.563 60 H HA 0.162 4.723 4.556 0.009 0.000 0.264 60 H C 0.627 175.866 175.328 -0.149 0.000 0.957 60 H CA 0.719 56.661 56.048 -0.178 0.000 1.173 60 H CB 0.910 30.653 29.762 -0.031 0.000 1.420 60 H HN 0.638 nan 8.280 nan 0.000 0.551 61 G N 0.478 109.195 108.800 -0.137 0.000 3.209 61 G HA2 0.272 4.239 3.960 0.011 0.000 0.236 61 G HA3 0.272 4.239 3.960 0.011 0.000 0.236 61 G C 0.737 175.601 174.900 -0.061 0.000 1.329 61 G CA -0.534 44.522 45.100 -0.074 0.000 1.015 61 G HN 0.139 nan 8.290 nan 0.000 0.571 62 K N -0.445 119.940 120.400 -0.025 0.000 2.243 62 K HA 0.158 4.484 4.320 0.011 0.000 0.201 62 K C 0.019 176.634 176.600 0.025 0.000 1.051 62 K CA 0.515 56.804 56.287 0.004 0.000 0.970 62 K CB 0.079 32.583 32.500 0.007 0.000 0.755 62 K HN 0.225 nan 8.250 nan 0.000 0.465 63 E N 2.520 122.729 120.200 0.015 0.000 2.376 63 E HA 0.060 4.416 4.350 0.011 0.000 0.266 63 E C -0.646 176.032 176.600 0.131 0.000 1.009 63 E CA 0.071 56.498 56.400 0.045 0.000 0.902 63 E CB 0.738 30.453 29.700 0.025 0.000 0.972 63 E HN 0.155 nan 8.360 nan 0.000 0.439 64 E N 1.225 121.486 120.200 0.102 0.000 2.392 64 E HA 0.068 4.424 4.350 0.011 0.000 0.256 64 E C -0.237 176.236 176.600 -0.211 0.000 1.145 64 E CA -0.744 55.722 56.400 0.111 0.000 0.929 64 E CB 0.662 30.432 29.700 0.117 0.000 0.998 64 E HN 0.238 nan 8.360 nan 0.000 0.442 65 L N 2.804 123.535 121.223 -0.821 0.000 2.499 65 L HA 0.059 4.406 4.340 0.011 0.000 0.273 65 L C -0.087 176.167 176.870 -1.028 0.000 1.195 65 L CA 1.016 54.922 54.840 -1.557 0.000 0.882 65 L CB -0.092 40.524 42.059 -2.406 0.000 1.133 65 L HN 0.554 nan 8.230 nan 0.000 0.483 66 R N 2.798 122.697 120.500 -1.001 0.000 2.716 66 R HA 0.715 5.062 4.340 0.011 0.000 0.271 66 R C -1.860 173.928 176.300 -0.853 0.000 1.028 66 R CA -0.855 54.866 56.100 -0.632 0.000 0.883 66 R CB 0.858 30.952 30.300 -0.344 0.000 1.250 66 R HN 0.310 nan 8.270 nan 0.000 0.465 67 F N 0.029 119.853 119.950 -0.210 0.000 2.601 67 F HA 0.539 5.072 4.527 0.010 0.000 0.309 67 F C -2.184 173.577 175.800 -0.064 0.000 1.089 67 F CA -2.283 55.628 58.000 -0.150 0.000 0.940 67 F CB 2.125 41.054 39.000 -0.119 0.000 1.273 67 F HN 0.438 nan 8.300 nan 0.000 0.450 68 P HA 0.147 nan 4.420 nan 0.000 0.269 68 P C -0.689 176.688 177.300 0.127 0.000 1.215 68 P CA -0.474 62.686 63.100 0.101 0.000 0.780 68 P CB 0.533 32.273 31.700 0.067 0.000 0.898 69 R N 1.652 122.215 120.500 0.105 0.000 2.538 69 R HA 0.317 4.664 4.340 0.011 0.000 0.282 69 R C 1.270 177.614 176.300 0.072 0.000 1.009 69 R CA 1.614 57.780 56.100 0.110 0.000 1.063 69 R CB -1.026 29.331 30.300 0.095 0.000 0.945 69 R HN 0.795 nan 8.270 nan 0.000 0.414 70 G N 2.272 111.110 108.800 0.062 0.000 2.232 70 G HA2 -0.216 3.751 3.960 0.011 0.000 0.226 70 G HA3 -0.216 3.751 3.960 0.011 0.000 0.226 70 G C -0.299 174.586 174.900 -0.024 0.000 0.996 70 G CA 0.073 45.184 45.100 0.017 0.000 0.626 70 G HN 0.583 nan 8.290 nan 0.000 0.509 71 Q N -0.676 119.105 119.800 -0.031 0.000 2.297 71 Q HA 0.545 4.892 4.340 0.011 0.000 0.268 71 Q C 1.031 176.760 176.000 -0.451 0.000 1.045 71 Q CA -0.074 55.644 55.803 -0.143 0.000 0.861 71 Q CB 1.756 30.500 28.738 0.010 0.000 1.344 71 Q HN 1.326 nan 8.270 nan 0.000 0.452 72 G N -0.013 108.311 108.800 -0.793 0.000 2.195 72 G HA2 -0.231 3.736 3.960 0.011 0.000 0.224 72 G HA3 -0.231 3.736 3.960 0.011 0.000 0.224 72 G C 0.017 174.463 174.900 -0.756 0.000 0.990 72 G CA -0.084 44.081 45.100 -1.559 0.000 0.639 72 G HN 0.405 nan 8.290 nan 0.000 0.514 73 V N 2.906 122.502 119.914 -0.530 0.000 2.508 73 V HA 0.366 4.492 4.120 0.011 0.000 0.281 73 V C -1.287 174.365 176.094 -0.737 0.000 1.041 73 V CA -0.988 60.918 62.300 -0.657 0.000 1.016 73 V CB 1.066 32.670 31.823 -0.366 0.000 0.984 73 V HN 0.149 nan 8.190 nan 0.000 0.478 74 P HA 0.115 nan 4.420 nan 0.000 0.266 74 P C -0.040 176.876 177.300 -0.640 0.000 1.195 74 P CA -0.018 62.500 63.100 -0.970 0.000 0.768 74 P CB 0.378 30.986 31.700 -1.820 0.000 0.838 75 I N 2.922 123.264 120.570 -0.379 0.000 2.618 75 I HA 0.050 4.226 4.170 0.011 0.000 0.284 75 I C 0.863 176.946 176.117 -0.056 0.000 1.146 75 I CA 0.740 61.937 61.300 -0.173 0.000 1.425 75 I CB 0.020 37.962 38.000 -0.096 0.000 1.383 75 I HN 0.345 nan 8.210 nan 0.000 0.562 76 N N 3.989 122.714 118.700 0.041 0.000 2.594 76 N HA 0.098 4.845 4.740 0.011 0.000 0.280 76 N C 0.370 175.914 175.510 0.057 0.000 1.156 76 N CA -0.473 52.670 53.050 0.155 0.000 0.831 76 N CB 1.186 39.889 38.487 0.361 0.000 1.379 76 N HN 0.617 nan 8.380 nan 0.000 0.536 77 T N -0.832 113.737 114.554 0.026 0.000 3.113 77 T HA 0.021 4.378 4.350 0.011 0.000 0.263 77 T C 0.732 175.412 174.700 -0.034 0.000 1.143 77 T CA 0.524 62.621 62.100 -0.006 0.000 1.090 77 T CB -0.106 68.759 68.868 -0.006 0.000 0.922 77 T HN 0.292 nan 8.240 nan 0.000 0.521 78 N N 2.315 120.980 118.700 -0.058 0.000 2.434 78 N HA 0.106 4.852 4.740 0.011 0.000 0.196 78 N C 0.256 175.688 175.510 -0.129 0.000 1.183 78 N CA 0.177 53.160 53.050 -0.112 0.000 0.849 78 N CB 0.222 38.592 38.487 -0.194 0.000 0.992 78 N HN 0.728 nan 8.380 nan 0.000 0.460 79 S N -1.901 113.749 115.700 -0.084 0.000 2.632 79 S HA 0.846 5.323 4.470 0.011 0.000 0.289 79 S C 0.081 174.650 174.600 -0.053 0.000 1.115 79 S CA -0.807 57.335 58.200 -0.096 0.000 0.889 79 S CB 2.446 65.594 63.200 -0.087 0.000 1.116 79 S HN 0.044 nan 8.310 nan 0.000 0.486 80 G N -0.052 108.716 108.800 -0.052 0.000 2.735 80 G HA2 0.643 4.609 3.960 0.011 0.000 0.301 80 G HA3 0.643 4.609 3.960 0.011 0.000 0.301 80 G C -2.043 172.849 174.900 -0.012 0.000 1.279 80 G CA -2.054 43.025 45.100 -0.035 0.000 1.019 80 G HN 0.516 nan 8.290 nan 0.000 0.497 81 P HA -0.098 nan 4.420 nan 0.000 0.218 81 P C 0.637 177.941 177.300 0.006 0.000 1.148 81 P CA 1.085 64.182 63.100 -0.004 0.000 0.822 81 P CB 0.298 31.990 31.700 -0.012 0.000 0.784 82 D N -0.008 120.392 120.400 -0.000 0.000 2.218 82 D HA -0.113 4.534 4.640 0.011 0.000 0.204 82 D C 1.299 177.622 176.300 0.038 0.000 0.976 82 D CA 0.967 54.972 54.000 0.007 0.000 0.853 82 D CB -0.537 40.261 40.800 -0.004 0.000 0.939 82 D HN 0.224 nan 8.370 nan 0.000 0.481 83 D N 0.389 120.816 120.400 0.045 0.000 2.355 83 D HA -0.044 4.602 4.640 0.011 0.000 0.218 83 D C 0.517 176.970 176.300 0.255 0.000 1.004 83 D CA 0.315 54.368 54.000 0.088 0.000 0.880 83 D CB 0.099 40.881 40.800 -0.029 0.000 0.911 83 D HN 0.154 nan 8.370 nan 0.000 0.528 84 Q N 0.928 120.838 119.800 0.184 0.000 3.181 84 Q HA 0.328 4.674 4.340 0.011 0.000 0.293 84 Q C 0.002 176.120 176.000 0.197 0.000 1.406 84 Q CA -0.012 55.905 55.803 0.191 0.000 1.026 84 Q CB 0.401 29.180 28.738 0.068 0.000 1.630 84 Q HN 0.361 nan 8.270 nan 0.000 0.553 85 I N -1.400 119.385 120.570 0.359 0.000 2.753 85 I HA 0.641 4.818 4.170 0.011 0.000 0.291 85 I C -1.012 175.429 176.117 0.540 0.000 1.425 85 I CA -0.315 61.207 61.300 0.370 0.000 1.039 85 I CB 1.751 39.859 38.000 0.179 0.000 1.349 85 I HN 0.399 nan 8.210 nan 0.000 0.430 86 G N 4.727 113.899 108.800 0.620 0.000 2.348 86 G HA2 0.416 4.383 3.960 0.011 0.000 0.296 86 G HA3 0.416 4.383 3.960 0.011 0.000 0.296 86 G C -2.259 172.878 174.900 0.395 0.000 1.258 86 G CA -0.168 45.132 45.100 0.333 0.000 0.868 86 G HN 0.945 nan 8.290 nan 0.000 0.488 87 Y N -1.652 118.494 120.300 -0.257 0.000 2.553 87 Y HA 0.824 5.381 4.550 0.011 0.000 0.347 87 Y C -1.486 174.276 175.900 -0.231 0.000 1.019 87 Y CA -1.936 55.983 58.100 -0.302 0.000 1.032 87 Y CB 1.296 39.223 38.460 -0.890 0.000 1.284 87 Y HN 0.560 nan 8.280 nan 0.000 0.466 88 Y N 1.890 122.277 120.300 0.145 0.000 2.323 88 Y HA 0.551 5.107 4.550 0.009 0.000 0.331 88 Y C 0.200 176.367 175.900 0.445 0.000 1.092 88 Y CA -0.569 57.711 58.100 0.301 0.000 1.150 88 Y CB 1.597 40.284 38.460 0.379 0.000 1.200 88 Y HN 0.625 nan 8.280 nan 0.000 0.472 89 R N 3.719 124.580 120.500 0.602 0.000 2.439 89 R HA 0.393 4.739 4.340 0.011 0.000 0.310 89 R C -0.749 175.689 176.300 0.231 0.000 0.955 89 R CA -0.942 55.407 56.100 0.415 0.000 0.853 89 R CB 0.922 31.459 30.300 0.396 0.000 1.171 89 R HN 0.783 nan 8.270 nan 0.000 0.449 90 R N 3.258 123.600 120.500 -0.264 0.000 2.449 90 R HA 0.178 4.525 4.340 0.011 0.000 0.296 90 R C -0.367 175.775 176.300 -0.263 0.000 1.047 90 R CA 0.246 55.885 56.100 -0.768 0.000 1.018 90 R CB 0.727 30.153 30.300 -1.457 0.000 0.962 90 R HN 0.737 nan 8.270 nan 0.000 0.428 106 S N 1.542 117.222 115.700 -0.033 0.000 2.642 106 S HA 0.069 4.545 4.470 0.011 0.000 0.308 106 S C -2.339 172.216 174.600 -0.076 0.000 1.255 106 S CA -0.590 57.561 58.200 -0.081 0.000 1.057 106 S CB -0.334 62.758 63.200 -0.179 0.000 0.785 106 S HN 0.262 nan 8.310 nan 0.000 0.500 107 P HA 0.145 nan 4.420 nan 0.000 0.264 107 P C -0.420 176.849 177.300 -0.052 0.000 1.183 107 P CA 0.119 63.170 63.100 -0.080 0.000 0.763 107 P CB 0.386 32.047 31.700 -0.064 0.000 0.807 108 R N 2.502 122.948 120.500 -0.091 0.000 2.338 108 R HA 0.436 4.782 4.340 0.011 0.000 0.317 108 R C -0.978 175.239 176.300 -0.138 0.000 0.968 108 R CA -0.365 55.683 56.100 -0.087 0.000 0.849 108 R CB 0.949 31.170 30.300 -0.131 0.000 1.128 108 R HN 0.487 nan 8.270 nan 0.000 0.448 109 W N 2.873 124.119 121.300 -0.089 0.000 2.429 109 W HA 0.356 5.021 4.660 0.009 0.000 0.314 109 W C -0.614 175.930 176.519 0.041 0.000 1.062 109 W CA -0.294 57.102 57.345 0.086 0.000 1.211 109 W CB 0.767 30.308 29.460 0.134 0.000 1.305 109 W HN 0.430 nan 8.180 nan 0.000 0.476 110 Y N 2.895 123.477 120.300 0.471 0.000 2.393 110 Y HA 0.391 4.946 4.550 0.008 0.000 0.341 110 Y C -0.287 175.626 175.900 0.023 0.000 0.988 110 Y CA -1.447 56.797 58.100 0.241 0.000 1.078 110 Y CB 1.217 39.730 38.460 0.088 0.000 1.203 110 Y HN 0.286 nan 8.280 nan 0.000 0.453 111 F N 3.923 123.710 119.950 -0.271 0.000 2.396 111 F HA 0.511 5.044 4.527 0.010 0.000 0.343 111 F C -1.459 173.899 175.800 -0.737 0.000 1.104 111 F CA -0.812 56.743 58.000 -0.742 0.000 1.161 111 F CB 0.316 38.718 39.000 -0.996 0.000 1.146 111 F HN 0.372 nan 8.300 nan 0.000 0.522 112 Y N 4.568 123.901 120.300 -1.611 0.000 2.462 112 Y HA 0.370 4.927 4.550 0.012 0.000 0.346 112 Y C -0.886 174.071 175.900 -1.571 0.000 0.976 112 Y CA -0.995 56.352 58.100 -1.255 0.000 1.044 112 Y CB 0.994 38.856 38.460 -0.996 0.000 1.230 112 Y HN 0.455 nan 8.280 nan 0.000 0.455 113 Y N 2.136 122.185 120.300 -0.418 0.000 2.578 113 Y HA 0.076 4.633 4.550 0.010 0.000 0.339 113 Y C 0.372 176.327 175.900 0.093 0.000 1.231 113 Y CA -0.171 57.888 58.100 -0.068 0.000 1.461 113 Y CB 0.291 38.876 38.460 0.209 0.000 1.323 113 Y HN 0.472 nan 8.280 nan 0.000 0.590 114 L N 2.925 124.399 121.223 0.418 0.000 2.615 114 L HA 0.182 4.528 4.340 0.011 0.000 0.284 114 L C 1.166 178.263 176.870 0.380 0.000 1.237 114 L CA 1.421 56.556 54.840 0.492 0.000 0.905 114 L CB -0.272 42.057 42.059 0.450 0.000 1.149 114 L HN 0.884 nan 8.230 nan 0.000 0.499 115 G N 1.873 110.887 108.800 0.357 0.000 2.148 115 G HA2 -0.253 3.714 3.960 0.011 0.000 0.254 115 G HA3 -0.253 3.714 3.960 0.011 0.000 0.254 115 G C 0.275 175.304 174.900 0.216 0.000 0.981 115 G CA 0.603 45.847 45.100 0.241 0.000 0.670 115 G HN 1.209 nan 8.290 nan 0.000 0.528 116 T N -2.933 111.786 114.554 0.275 0.000 2.907 116 T HA 0.940 5.297 4.350 0.011 0.000 0.290 116 T C 0.939 175.750 174.700 0.185 0.000 1.066 116 T CA 0.589 62.824 62.100 0.225 0.000 1.012 116 T CB 2.300 71.345 68.868 0.295 0.000 1.184 116 T HN 2.284 nan 8.240 nan 0.000 0.522 117 G N 1.638 110.473 108.800 0.059 0.000 2.693 117 G HA2 -0.098 3.869 3.960 0.011 0.000 0.226 117 G HA3 -0.098 3.869 3.960 0.011 0.000 0.226 117 G C -2.065 172.687 174.900 -0.247 0.000 1.354 117 G CA -0.197 44.751 45.100 -0.252 0.000 0.873 117 G HN 0.760 nan 8.290 nan 0.000 0.562 118 P HA 0.068 nan 4.420 nan 0.000 0.218 118 P C 0.922 178.116 177.300 -0.176 0.000 1.148 118 P CA 1.521 64.470 63.100 -0.251 0.000 0.822 118 P CB 0.121 31.656 31.700 -0.274 0.000 0.784 119 E N -1.081 119.002 120.200 -0.194 0.000 2.511 119 E HA 0.292 4.648 4.350 0.011 0.000 0.214 119 E C 1.313 177.838 176.600 -0.125 0.000 1.062 119 E CA -0.312 55.916 56.400 -0.287 0.000 1.213 119 E CB -0.268 28.986 29.700 -0.744 0.000 1.214 119 E HN 0.108 nan 8.360 nan 0.000 0.441 120 A N 1.240 124.056 122.820 -0.006 0.000 1.978 120 A HA -0.201 4.125 4.320 0.011 0.000 0.220 120 A C 2.253 179.884 177.584 0.077 0.000 1.170 120 A CA 2.062 54.149 52.037 0.084 0.000 0.636 120 A CB -0.251 18.785 19.000 0.059 0.000 0.810 120 A HN 0.325 nan 8.150 nan 0.000 0.448 121 S N -1.354 114.364 115.700 0.030 0.000 2.558 121 S HA 0.257 4.734 4.470 0.011 0.000 0.217 121 S C 0.573 175.202 174.600 0.049 0.000 0.975 121 S CA -0.263 57.959 58.200 0.036 0.000 0.912 121 S CB -0.349 62.859 63.200 0.013 0.000 0.776 121 S HN 0.386 nan 8.310 nan 0.000 0.526 122 L N 4.059 125.315 121.223 0.056 0.000 2.361 122 L HA 0.349 4.696 4.340 0.011 0.000 0.278 122 L C -2.268 174.702 176.870 0.168 0.000 1.113 122 L CA -1.920 52.981 54.840 0.101 0.000 0.849 122 L CB 1.000 43.106 42.059 0.078 0.000 1.155 122 L HN 0.139 nan 8.230 nan 0.000 0.452 123 P HA -0.010 nan 4.420 nan 0.000 0.275 123 P C -0.899 176.183 177.300 -0.363 0.000 1.228 123 P CA -0.239 62.834 63.100 -0.046 0.000 0.786 123 P CB 0.453 32.128 31.700 -0.042 0.000 0.927 124 Y N 2.034 121.973 120.300 -0.602 0.000 2.805 124 Y HA 0.191 4.748 4.550 0.010 0.000 0.331 124 Y C 1.688 176.875 175.900 -1.189 0.000 1.241 124 Y CA 2.277 59.631 58.100 -1.244 0.000 1.546 124 Y CB -0.407 37.719 38.460 -0.555 0.000 1.248 124 Y HN 0.859 nan 8.280 nan 0.000 0.559 125 G N 3.018 110.244 108.800 -2.623 0.000 2.194 125 G HA2 -0.216 3.750 3.960 0.011 0.000 0.236 125 G HA3 -0.216 3.750 3.960 0.011 0.000 0.236 125 G C 0.210 174.787 174.900 -0.538 0.000 0.987 125 G CA -0.194 44.117 45.100 -1.316 0.000 0.635 125 G HN 1.300 nan 8.290 nan 0.000 0.520 126 A N 0.560 123.160 122.820 -0.367 0.000 2.520 126 A HA 0.504 4.830 4.320 0.011 0.000 0.245 126 A C 0.519 178.262 177.584 0.266 0.000 1.072 126 A CA 0.053 52.109 52.037 0.032 0.000 0.761 126 A CB 0.119 19.162 19.000 0.072 0.000 1.004 126 A HN 0.381 nan 8.150 nan 0.000 0.499 127 N N 2.147 120.936 118.700 0.149 0.000 2.452 127 N HA 0.246 4.993 4.740 0.011 0.000 0.266 127 N C -0.315 175.264 175.510 0.116 0.000 1.175 127 N CA 0.498 53.637 53.050 0.148 0.000 0.945 127 N CB 0.895 39.434 38.487 0.087 0.000 1.063 127 N HN 0.693 nan 8.380 nan 0.000 0.472 128 K N 1.326 121.789 120.400 0.105 0.000 2.550 128 K HA 0.088 4.414 4.320 0.011 0.000 0.252 128 K C -0.879 175.737 176.600 0.028 0.000 0.943 128 K CA -0.652 55.662 56.287 0.045 0.000 0.806 128 K CB 1.837 34.346 32.500 0.014 0.000 1.289 128 K HN 0.457 nan 8.250 nan 0.000 0.435 129 E N 2.433 122.647 120.200 0.022 0.000 2.608 129 E HA -0.017 4.339 4.350 0.011 0.000 0.259 129 E C 0.600 177.209 176.600 0.016 0.000 0.951 129 E CA 1.758 58.175 56.400 0.027 0.000 0.945 129 E CB 0.062 29.768 29.700 0.011 0.000 0.916 129 E HN 0.830 nan 8.360 nan 0.000 0.477 130 G N 4.274 113.111 108.800 0.062 0.000 2.155 130 G HA2 -0.210 3.756 3.960 0.011 0.000 0.257 130 G HA3 -0.210 3.756 3.960 0.011 0.000 0.257 130 G C -0.006 174.975 174.900 0.134 0.000 0.983 130 G CA 0.249 45.370 45.100 0.035 0.000 0.676 130 G HN 0.465 nan 8.290 nan 0.000 0.528 131 I N 0.693 121.328 120.570 0.108 0.000 2.406 131 I HA 0.564 4.740 4.170 0.011 0.000 0.290 131 I C 0.092 176.188 176.117 -0.035 0.000 0.999 131 I CA -1.328 59.963 61.300 -0.015 0.000 1.124 131 I CB 1.643 39.448 38.000 -0.324 0.000 1.289 131 I HN -0.128 nan 8.210 nan 0.000 0.441 132 V N 6.088 126.020 119.914 0.030 0.000 2.487 132 V HA 0.371 4.498 4.120 0.011 0.000 0.298 132 V C -0.832 175.266 176.094 0.006 0.000 1.028 132 V CA -0.694 61.623 62.300 0.028 0.000 0.860 132 V CB 1.834 33.680 31.823 0.039 0.000 0.991 132 V HN 0.627 nan 8.190 nan 0.000 0.427 133 W N 4.493 125.881 121.300 0.146 0.000 2.365 133 W HA 0.665 5.333 4.660 0.012 0.000 0.316 133 W C -0.150 176.522 176.519 0.255 0.000 1.164 133 W CA -0.609 56.777 57.345 0.070 0.000 1.204 133 W CB 1.767 30.974 29.460 -0.421 0.000 1.213 133 W HN 0.511 nan 8.180 nan 0.000 0.539 134 V N 0.671 120.991 119.914 0.676 0.000 2.841 134 V HA 0.979 5.105 4.120 0.011 0.000 0.310 134 V C -0.665 175.738 176.094 0.516 0.000 1.090 134 V CA -1.336 61.263 62.300 0.498 0.000 0.930 134 V CB 1.242 33.230 31.823 0.276 0.000 1.014 134 V HN 0.757 nan 8.190 nan 0.000 0.425 135 A N 2.198 125.196 122.820 0.297 0.000 2.517 135 A HA 0.820 5.147 4.320 0.011 0.000 0.297 135 A C -0.286 177.322 177.584 0.041 0.000 1.050 135 A CA -0.511 51.605 52.037 0.133 0.000 0.694 135 A CB 1.750 20.712 19.000 -0.064 0.000 1.277 135 A HN 0.973 nan 8.150 nan 0.000 0.400 136 T N 1.788 116.347 114.554 0.007 0.000 2.889 136 T HA 0.385 4.741 4.350 0.011 0.000 0.291 136 T C 0.188 174.876 174.700 -0.019 0.000 0.995 136 T CA 0.054 62.142 62.100 -0.019 0.000 1.092 136 T CB 0.744 69.594 68.868 -0.030 0.000 0.954 136 T HN 0.660 nan 8.240 nan 0.000 0.506 137 E N 1.000 121.189 120.200 -0.019 0.000 2.502 137 E HA 0.344 4.700 4.350 0.011 0.000 0.261 137 E C 1.305 177.892 176.600 -0.023 0.000 0.974 137 E CA 1.617 58.005 56.400 -0.021 0.000 0.936 137 E CB -0.012 29.679 29.700 -0.015 0.000 0.926 137 E HN 0.910 nan 8.360 nan 0.000 0.459 138 G N 1.868 110.651 108.800 -0.027 0.000 2.213 138 G HA2 -0.230 3.736 3.960 0.011 0.000 0.226 138 G HA3 -0.230 3.736 3.960 0.011 0.000 0.226 138 G C 0.452 175.338 174.900 -0.022 0.000 0.992 138 G CA -0.086 45.001 45.100 -0.023 0.000 0.632 138 G HN 0.851 nan 8.290 nan 0.000 0.511 139 A N 0.441 123.245 122.820 -0.026 0.000 2.425 139 A HA 0.683 5.010 4.320 0.011 0.000 0.242 139 A C 0.580 178.144 177.584 -0.035 0.000 1.077 139 A CA 0.382 52.409 52.037 -0.017 0.000 0.781 139 A CB 0.265 19.258 19.000 -0.012 0.000 1.020 139 A HN 0.907 nan 8.150 nan 0.000 0.494 140 L N 0.916 122.132 121.223 -0.012 0.000 2.334 140 L HA 0.338 4.684 4.340 0.011 0.000 0.270 140 L C 1.508 178.372 176.870 -0.009 0.000 1.018 140 L CA -0.576 54.254 54.840 -0.016 0.000 0.811 140 L CB 1.233 43.292 42.059 0.001 0.000 1.271 140 L HN 0.949 nan 8.230 nan 0.000 0.443 141 N N 0.038 118.728 118.700 -0.018 0.000 2.550 141 N HA -0.066 4.681 4.740 0.011 0.000 0.186 141 N C 0.132 175.669 175.510 0.045 0.000 1.110 141 N CA 0.072 53.121 53.050 -0.002 0.000 0.912 141 N CB 0.358 38.836 38.487 -0.015 0.000 0.968 141 N HN 0.790 nan 8.380 nan 0.000 0.448 142 T N 0.767 115.351 114.554 0.051 0.000 2.932 142 T HA 0.169 4.526 4.350 0.011 0.000 0.312 142 T C -2.516 172.247 174.700 0.104 0.000 1.071 142 T CA -1.404 60.737 62.100 0.068 0.000 1.128 142 T CB 1.108 70.013 68.868 0.062 0.000 0.984 142 T HN 0.050 nan 8.240 nan 0.000 0.549 143 P HA 0.156 nan 4.420 nan 0.000 0.268 143 P C -0.322 177.061 177.300 0.139 0.000 1.205 143 P CA -0.474 62.708 63.100 0.137 0.000 0.771 143 P CB 0.475 32.242 31.700 0.111 0.000 0.858 144 K N 2.725 123.227 120.400 0.171 0.000 3.001 144 K HA 0.064 4.391 4.320 0.011 0.000 0.257 144 K C 0.461 177.134 176.600 0.121 0.000 1.290 144 K CA 0.014 56.383 56.287 0.136 0.000 1.252 144 K CB -0.679 31.888 32.500 0.112 0.000 1.656 144 K HN 0.473 nan 8.250 nan 0.000 0.351 145 D N -1.153 119.303 120.400 0.093 0.000 2.348 145 D HA -0.143 4.504 4.640 0.011 0.000 0.216 145 D C 1.060 177.341 176.300 -0.031 0.000 0.970 145 D CA 0.828 54.845 54.000 0.030 0.000 0.889 145 D CB -0.085 40.700 40.800 -0.025 0.000 0.912 145 D HN 0.345 nan 8.370 nan 0.000 0.524 146 H N -0.156 118.927 119.070 0.022 0.000 2.502 146 H HA 0.163 4.725 4.556 0.010 0.000 0.283 146 H C 1.916 177.240 175.328 -0.006 0.000 1.015 146 H CA 0.599 56.649 56.048 0.003 0.000 1.298 146 H CB 0.725 30.472 29.762 -0.025 0.000 1.411 146 H HN 0.260 nan 8.280 nan 0.000 0.556 147 I N -0.360 120.260 120.570 0.084 0.000 2.556 147 I HA 0.033 4.209 4.170 0.011 0.000 0.251 147 I C 1.677 177.958 176.117 0.273 0.000 1.105 147 I CA 0.675 61.981 61.300 0.009 0.000 1.436 147 I CB -0.029 37.793 38.000 -0.297 0.000 1.139 147 I HN 0.291 nan 8.210 nan 0.000 0.438 148 G N 1.242 110.205 108.800 0.272 0.000 2.564 148 G HA2 -0.280 3.687 3.960 0.011 0.000 0.273 148 G HA3 -0.280 3.687 3.960 0.011 0.000 0.273 148 G C 0.154 175.327 174.900 0.454 0.000 1.242 148 G CA 0.229 45.512 45.100 0.304 0.000 0.951 148 G HN 0.500 nan 8.290 nan 0.000 0.564 149 T N -2.391 112.277 114.554 0.190 0.000 2.910 149 T HA 0.724 5.080 4.350 0.011 0.000 0.287 149 T C 0.150 174.406 174.700 -0.740 0.000 1.050 149 T CA -0.043 61.942 62.100 -0.191 0.000 1.011 149 T CB 2.252 71.079 68.868 -0.070 0.000 1.195 149 T HN 0.888 nan 8.240 nan 0.000 0.540 150 R N 0.741 120.488 120.500 -1.255 0.000 2.404 150 R HA 0.353 4.699 4.340 0.011 0.000 0.291 150 R C -0.635 175.321 176.300 -0.572 0.000 1.025 150 R CA -0.629 54.649 56.100 -1.369 0.000 0.991 150 R CB 0.509 29.978 30.300 -1.384 0.000 1.053 150 R HN 0.672 nan 8.270 nan 0.000 0.479 151 N N 4.753 123.220 118.700 -0.388 0.000 2.462 151 N HA 0.197 4.943 4.740 0.011 0.000 0.242 151 N C -2.137 173.276 175.510 -0.163 0.000 1.010 151 N CA -2.333 50.597 53.050 -0.199 0.000 0.939 151 N CB 1.699 40.120 38.487 -0.110 0.000 1.127 151 N HN 0.401 nan 8.380 nan 0.000 0.509 152 P HA 0.018 nan 4.420 nan 0.000 0.230 152 P C 0.566 177.832 177.300 -0.057 0.000 1.158 152 P CA 0.676 63.715 63.100 -0.102 0.000 0.769 152 P CB 0.374 32.020 31.700 -0.091 0.000 0.807 153 N N -0.594 118.075 118.700 -0.052 0.000 2.459 153 N HA -0.047 4.699 4.740 0.011 0.000 0.181 153 N C 0.996 176.496 175.510 -0.016 0.000 1.046 153 N CA 0.852 53.885 53.050 -0.029 0.000 0.904 153 N CB -0.239 38.232 38.487 -0.027 0.000 0.964 153 N HN 0.247 nan 8.380 nan 0.000 0.444 154 N N 0.058 118.746 118.700 -0.020 0.000 2.460 154 N HA 0.081 4.827 4.740 0.011 0.000 0.193 154 N C -0.377 175.149 175.510 0.026 0.000 1.080 154 N CA 0.220 53.274 53.050 0.006 0.000 0.869 154 N CB 0.563 39.058 38.487 0.013 0.000 1.201 154 N HN 0.126 nan 8.380 nan 0.000 0.457 155 N N 0.354 119.064 118.700 0.017 0.000 2.310 155 N HA 0.388 5.135 4.740 0.011 0.000 0.292 155 N C -1.025 174.501 175.510 0.026 0.000 1.049 155 N CA -0.327 52.757 53.050 0.057 0.000 0.849 155 N CB 2.945 41.523 38.487 0.152 0.000 1.532 155 N HN -0.001 nan 8.380 nan 0.000 0.479 156 A N 1.191 124.038 122.820 0.046 0.000 2.425 156 A HA 0.543 4.870 4.320 0.011 0.000 0.242 156 A C 0.617 178.238 177.584 0.062 0.000 1.077 156 A CA -0.300 51.763 52.037 0.044 0.000 0.781 156 A CB 0.076 19.107 19.000 0.052 0.000 1.020 156 A HN 0.735 nan 8.150 nan 0.000 0.494 157 A N 1.676 124.530 122.820 0.057 0.000 2.531 157 A HA 0.453 4.779 4.320 0.011 0.000 0.236 157 A C 0.767 178.422 177.584 0.118 0.000 1.062 157 A CA 0.398 52.484 52.037 0.082 0.000 0.760 157 A CB -0.476 18.589 19.000 0.108 0.000 0.995 157 A HN 0.877 nan 8.150 nan 0.000 0.501 158 T N 2.452 117.084 114.554 0.129 0.000 2.851 158 T HA 0.308 4.664 4.350 0.011 0.000 0.298 158 T C 0.405 175.262 174.700 0.262 0.000 0.977 158 T CA -0.291 61.916 62.100 0.178 0.000 1.126 158 T CB 0.513 69.479 68.868 0.164 0.000 0.916 158 T HN 0.446 nan 8.240 nan 0.000 0.529 159 V N 5.170 125.206 119.914 0.203 0.000 2.540 159 V HA 0.021 4.148 4.120 0.011 0.000 0.297 159 V C 0.744 176.971 176.094 0.222 0.000 1.024 159 V CA -0.163 62.251 62.300 0.189 0.000 1.105 159 V CB 0.211 32.111 31.823 0.128 0.000 0.938 159 V HN 0.704 nan 8.190 nan 0.000 0.482 160 L N 6.517 127.865 121.223 0.208 0.000 2.477 160 L HA 0.215 4.562 4.340 0.011 0.000 0.272 160 L C 0.278 177.167 176.870 0.033 0.000 1.157 160 L CA 0.361 55.264 54.840 0.105 0.000 0.889 160 L CB 0.257 42.373 42.059 0.094 0.000 1.158 160 L HN 0.711 nan 8.230 nan 0.000 0.473 161 Q N 5.681 125.455 119.800 -0.042 0.000 2.342 161 Q HA 0.612 4.959 4.340 0.011 0.000 0.267 161 Q C -1.338 174.592 176.000 -0.117 0.000 1.038 161 Q CA -0.729 55.048 55.803 -0.044 0.000 0.832 161 Q CB 2.912 31.641 28.738 -0.014 0.000 1.323 161 Q HN 0.605 nan 8.270 nan 0.000 0.448 162 L N 2.206 123.382 121.223 -0.079 0.000 2.370 162 L HA 0.569 4.916 4.340 0.011 0.000 0.266 162 L C -2.287 174.542 176.870 -0.068 0.000 1.002 162 L CA -2.360 52.415 54.840 -0.108 0.000 0.818 162 L CB 1.828 43.835 42.059 -0.086 0.000 1.325 162 L HN 0.374 nan 8.230 nan 0.000 0.418 163 P HA -0.049 nan 4.420 nan 0.000 0.265 163 P C -0.819 176.466 177.300 -0.026 0.000 1.187 163 P CA -0.026 63.045 63.100 -0.049 0.000 0.766 163 P CB 0.382 32.048 31.700 -0.056 0.000 0.820 164 Q N 1.511 121.303 119.800 -0.013 0.000 2.330 164 Q HA 0.237 4.583 4.340 0.011 0.000 0.279 164 Q C 1.157 177.156 176.000 -0.000 0.000 1.024 164 Q CA 1.124 56.926 55.803 -0.001 0.000 0.900 164 Q CB -0.243 28.496 28.738 0.001 0.000 1.221 164 Q HN 0.825 nan 8.270 nan 0.000 0.396 165 G N 2.571 111.376 108.800 0.008 0.000 2.176 165 G HA2 -0.241 3.726 3.960 0.011 0.000 0.253 165 G HA3 -0.241 3.726 3.960 0.011 0.000 0.253 165 G C 0.132 175.039 174.900 0.012 0.000 0.979 165 G CA 0.196 45.301 45.100 0.009 0.000 0.641 165 G HN 0.647 nan 8.290 nan 0.000 0.530 166 T N 2.375 116.937 114.554 0.014 0.000 2.908 166 T HA 0.400 4.756 4.350 0.011 0.000 0.301 166 T C 0.868 175.599 174.700 0.051 0.000 1.019 166 T CA 1.074 63.193 62.100 0.032 0.000 1.152 166 T CB 0.755 69.638 68.868 0.024 0.000 0.966 166 T HN 0.287 nan 8.240 nan 0.000 0.540 167 T N 5.462 120.053 114.554 0.060 0.000 2.799 167 T HA 0.348 4.704 4.350 0.011 0.000 0.296 167 T C 0.185 174.869 174.700 -0.026 0.000 0.947 167 T CA -0.232 61.877 62.100 0.016 0.000 1.141 167 T CB -0.001 68.870 68.868 0.005 0.000 0.891 167 T HN 0.313 nan 8.240 nan 0.000 0.533 168 L N 5.258 126.418 121.223 -0.104 0.000 2.342 168 L HA 0.513 4.859 4.340 0.011 0.000 0.271 168 L C -1.983 174.739 176.870 -0.246 0.000 1.008 168 L CA -2.448 52.242 54.840 -0.249 0.000 0.818 168 L CB 1.897 43.869 42.059 -0.144 0.000 1.296 168 L HN 0.420 nan 8.230 nan 0.000 0.427 169 P HA 0.154 nan 4.420 nan 0.000 0.274 169 P C -0.989 176.293 177.300 -0.029 0.000 1.246 169 P CA -0.664 62.339 63.100 -0.161 0.000 0.795 169 P CB 0.467 32.054 31.700 -0.188 0.000 1.006 170 K N 0.598 120.970 120.400 -0.047 0.000 2.511 170 K HA 0.202 4.528 4.320 0.011 0.000 0.280 170 K C 1.156 177.679 176.600 -0.128 0.000 1.008 170 K CA 1.366 57.607 56.287 -0.077 0.000 1.050 170 K CB -0.546 31.925 32.500 -0.049 0.000 0.889 170 K HN 0.853 nan 8.250 nan 0.000 0.484 171 G N 2.760 111.401 108.800 -0.266 0.000 2.175 171 G HA2 -0.260 3.707 3.960 0.011 0.000 0.244 171 G HA3 -0.260 3.707 3.960 0.011 0.000 0.244 171 G C -0.310 174.200 174.900 -0.649 0.000 0.982 171 G CA -0.380 44.512 45.100 -0.347 0.000 0.641 171 G HN 0.474 nan 8.290 nan 0.000 0.527 172 F N 0.058 119.656 119.950 -0.586 0.000 2.450 172 F HA 0.791 5.324 4.527 0.011 0.000 0.332 172 F C 0.125 175.418 175.800 -0.845 0.000 1.093 172 F CA -1.026 56.665 58.000 -0.514 0.000 1.003 172 F CB 1.473 40.241 39.000 -0.387 0.000 1.151 172 F HN 0.038 nan 8.300 nan 0.000 0.474 173 Y N 1.129 121.563 120.300 0.224 0.000 2.492 173 Y HA 0.777 5.334 4.550 0.013 0.000 0.346 173 Y C -0.092 175.884 175.900 0.127 0.000 0.997 173 Y CA -1.192 56.985 58.100 0.127 0.000 1.025 173 Y CB 1.813 40.315 38.460 0.070 0.000 1.263 173 Y HN 0.728 nan 8.280 nan 0.000 0.454 174 A N 0.000 122.951 122.820 0.218 0.000 2.254 174 A HA 0.000 4.327 4.320 0.011 0.000 0.244 174 A CA 0.000 52.126 52.037 0.148 0.000 0.836 174 A CB 0.000 19.064 19.000 0.106 0.000 0.831 174 A HN 0.000 nan 8.150 nan 0.000 0.486