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 2zga_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.305 177.300 0.008 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 0.620 120.431 119.800 0.019 0.000 2.241 2 Q HA 0.678 5.026 4.340 0.013 0.000 0.254 2 Q C -0.940 175.079 176.000 0.030 0.000 0.917 2 Q CA -0.664 55.152 55.803 0.023 0.000 0.919 2 Q CB 0.905 29.662 28.738 0.031 0.000 1.237 2 Q HN 0.377 nan 8.270 nan 0.000 0.434 3 I N 3.820 124.406 120.570 0.027 0.000 2.439 3 I HA 0.249 4.427 4.170 0.013 0.000 0.285 3 I C 0.243 176.385 176.117 0.042 0.000 1.021 3 I CA -0.793 60.528 61.300 0.034 0.000 1.091 3 I CB 1.853 39.862 38.000 0.015 0.000 1.242 3 I HN 0.705 nan 8.210 nan 0.000 0.439 4 T N 3.315 117.919 114.554 0.083 0.000 2.788 4 T HA 0.505 4.863 4.350 0.013 0.000 0.280 4 T C 0.433 175.146 174.700 0.021 0.000 0.984 4 T CA -0.527 61.626 62.100 0.089 0.000 0.972 4 T CB 1.464 70.509 68.868 0.294 0.000 1.039 4 T HN 0.491 nan 8.240 nan 0.000 0.530 5 L N -0.416 120.711 121.223 -0.161 0.000 3.066 5 L HA 0.332 4.680 4.340 0.013 0.000 0.265 5 L C 0.868 177.593 176.870 -0.242 0.000 1.232 5 L CA -0.564 54.162 54.840 -0.190 0.000 1.031 5 L CB -0.135 41.784 42.059 -0.232 0.000 1.379 5 L HN 0.755 nan 8.230 nan 0.000 0.563 6 W N 0.101 121.397 121.300 -0.006 0.000 2.465 6 W HA -0.027 4.641 4.660 0.014 0.000 0.268 6 W C 1.236 177.750 176.519 -0.007 0.000 1.242 6 W CA 0.208 57.549 57.345 -0.007 0.000 1.248 6 W CB 0.002 29.460 29.460 -0.005 0.000 1.118 6 W HN 0.150 nan 8.180 nan 0.000 0.587 7 Q N 0.055 119.963 119.800 0.179 0.000 2.359 7 Q HA 0.372 4.720 4.340 0.013 0.000 0.275 7 Q C -0.051 175.975 176.000 0.043 0.000 1.082 7 Q CA -1.140 54.721 55.803 0.097 0.000 0.849 7 Q CB 1.183 29.976 28.738 0.093 0.000 1.377 7 Q HN 0.018 nan 8.270 nan 0.000 0.452 8 R N 1.906 122.421 120.500 0.026 0.000 2.585 8 R HA 0.089 4.437 4.340 0.013 0.000 0.275 8 R C -1.827 174.479 176.300 0.010 0.000 1.018 8 R CA -0.924 55.181 56.100 0.007 0.000 1.072 8 R CB -0.188 30.114 30.300 0.005 0.000 0.953 8 R HN 0.256 nan 8.270 nan 0.000 0.419 9 P HA 0.085 nan 4.420 nan 0.000 0.231 9 P C -0.749 176.551 177.300 0.000 0.000 1.811 9 P CA 0.162 63.262 63.100 0.001 0.000 1.051 9 P CB 0.134 31.828 31.700 -0.011 0.000 1.951 10 L N 3.040 124.266 121.223 0.006 0.000 2.276 10 L HA 0.429 4.777 4.340 0.013 0.000 0.286 10 L C 0.820 177.694 176.870 0.006 0.000 1.061 10 L CA -0.821 54.022 54.840 0.005 0.000 0.807 10 L CB 1.544 43.608 42.059 0.007 0.000 1.177 10 L HN 0.106 nan 8.230 nan 0.000 0.429 11 V N -0.472 119.445 119.914 0.004 0.000 3.001 11 V HA 0.688 4.816 4.120 0.013 0.000 0.314 11 V C 0.107 176.205 176.094 0.008 0.000 1.099 11 V CA -0.760 61.544 62.300 0.007 0.000 0.989 11 V CB 1.758 33.583 31.823 0.004 0.000 1.040 11 V HN 0.767 nan 8.190 nan 0.000 0.434 12 T N 1.634 116.195 114.554 0.012 0.000 2.897 12 T HA 0.729 5.087 4.350 0.013 0.000 0.294 12 T C -0.116 174.592 174.700 0.013 0.000 1.004 12 T CA -0.277 61.829 62.100 0.011 0.000 1.106 12 T CB 0.856 69.731 68.868 0.012 0.000 0.949 12 T HN 1.369 nan 8.240 nan 0.000 0.520 13 I N -1.177 119.398 120.570 0.008 0.000 2.892 13 I HA 0.748 4.926 4.170 0.013 0.000 0.306 13 I C -0.890 175.229 176.117 0.004 0.000 1.078 13 I CA -1.449 59.856 61.300 0.009 0.000 1.032 13 I CB 2.523 40.525 38.000 0.004 0.000 1.229 13 I HN 0.645 nan 8.210 nan 0.000 0.435 14 K N 5.392 125.795 120.400 0.004 0.000 2.413 14 K HA 0.700 5.028 4.320 0.013 0.000 0.257 14 K C -1.878 174.718 176.600 -0.006 0.000 0.946 14 K CA -0.689 55.597 56.287 -0.002 0.000 0.823 14 K CB 2.281 34.782 32.500 0.001 0.000 1.109 14 K HN 0.833 nan 8.250 nan 0.000 0.427 15 I N 2.269 122.829 120.570 -0.016 0.000 2.692 15 I HA 0.344 4.522 4.170 0.013 0.000 0.293 15 I C 0.272 176.366 176.117 -0.038 0.000 1.200 15 I CA 0.008 61.293 61.300 -0.026 0.000 1.036 15 I CB 1.887 39.866 38.000 -0.035 0.000 1.258 15 I HN 0.867 nan 8.210 nan 0.000 0.421 16 G N 4.625 113.400 108.800 -0.041 0.000 2.283 16 G HA2 -0.138 3.830 3.960 0.013 0.000 0.280 16 G HA3 -0.138 3.830 3.960 0.013 0.000 0.280 16 G C 1.048 175.929 174.900 -0.031 0.000 1.029 16 G CA 0.608 45.680 45.100 -0.047 0.000 0.840 16 G HN 2.166 nan 8.290 nan 0.000 0.505 17 G N -2.167 106.620 108.800 -0.021 0.000 2.168 17 G HA2 -0.235 3.733 3.960 0.013 0.000 0.263 17 G HA3 -0.235 3.733 3.960 0.013 0.000 0.263 17 G C 0.171 175.062 174.900 -0.014 0.000 0.977 17 G CA 1.239 46.330 45.100 -0.014 0.000 0.659 17 G HN 1.221 nan 8.290 nan 0.000 0.533 18 Q N -0.954 118.835 119.800 -0.019 0.000 2.345 18 Q HA 0.720 5.068 4.340 0.013 0.000 0.268 18 Q C -0.635 175.356 176.000 -0.014 0.000 1.054 18 Q CA -1.152 54.640 55.803 -0.017 0.000 0.835 18 Q CB 1.950 30.673 28.738 -0.024 0.000 1.339 18 Q HN 0.098 nan 8.270 nan 0.000 0.447 19 L N 2.414 123.631 121.223 -0.011 0.000 2.276 19 L HA 0.447 4.795 4.340 0.013 0.000 0.286 19 L C -0.330 176.535 176.870 -0.009 0.000 1.061 19 L CA 0.425 55.260 54.840 -0.007 0.000 0.807 19 L CB 0.607 42.664 42.059 -0.004 0.000 1.177 19 L HN 0.523 nan 8.230 nan 0.000 0.429 20 K N 1.829 122.224 120.400 -0.008 0.000 2.495 20 K HA 0.511 4.839 4.320 0.013 0.000 0.268 20 K C -1.199 175.398 176.600 -0.004 0.000 1.008 20 K CA -0.927 55.355 56.287 -0.008 0.000 0.882 20 K CB 2.501 34.993 32.500 -0.014 0.000 1.443 20 K HN 0.424 nan 8.250 nan 0.000 0.447 21 E N 0.450 120.647 120.200 -0.004 0.000 2.191 21 E HA 0.654 5.012 4.350 0.013 0.000 0.274 21 E C -1.632 174.966 176.600 -0.004 0.000 0.948 21 E CA -0.629 55.770 56.400 -0.002 0.000 0.802 21 E CB 1.602 31.302 29.700 -0.000 0.000 1.137 21 E HN 0.612 nan 8.360 nan 0.000 0.397 22 A N 3.300 126.118 122.820 -0.002 0.000 2.587 22 A HA 0.542 4.870 4.320 0.013 0.000 0.293 22 A C -1.909 175.673 177.584 -0.004 0.000 1.087 22 A CA -0.769 51.266 52.037 -0.004 0.000 0.692 22 A CB 1.241 20.238 19.000 -0.005 0.000 1.291 22 A HN 0.544 nan 8.150 nan 0.000 0.407 23 L N 1.386 122.606 121.223 -0.006 0.000 2.275 23 L HA 0.561 4.909 4.340 0.013 0.000 0.288 23 L C -0.749 176.115 176.870 -0.010 0.000 1.046 23 L CA -0.266 54.569 54.840 -0.008 0.000 0.805 23 L CB 0.681 42.735 42.059 -0.008 0.000 1.193 23 L HN 0.585 nan 8.230 nan 0.000 0.426 24 L N 5.123 126.339 121.223 -0.012 0.000 2.456 24 L HA 0.239 4.586 4.340 0.013 0.000 0.277 24 L C -0.350 176.511 176.870 -0.016 0.000 1.124 24 L CA 0.097 54.928 54.840 -0.015 0.000 0.880 24 L CB 0.190 42.237 42.059 -0.020 0.000 1.192 24 L HN 0.601 nan 8.230 nan 0.000 0.463 25 D N 2.038 122.429 120.400 -0.014 0.000 2.446 25 D HA 0.102 4.750 4.640 0.013 0.000 0.251 25 D C 1.136 177.428 176.300 -0.013 0.000 1.137 25 D CA -0.397 53.594 54.000 -0.015 0.000 0.890 25 D CB 1.356 42.148 40.800 -0.013 0.000 1.071 25 D HN 0.567 nan 8.370 nan 0.000 0.528 26 T N -0.377 114.167 114.554 -0.016 0.000 3.072 26 T HA 0.049 4.407 4.350 0.013 0.000 0.266 26 T C 1.628 176.322 174.700 -0.010 0.000 1.127 26 T CA 0.564 62.657 62.100 -0.011 0.000 1.107 26 T CB 0.140 69.002 68.868 -0.010 0.000 0.910 26 T HN 0.289 nan 8.240 nan 0.000 0.513 27 G N 0.473 109.265 108.800 -0.014 0.000 3.042 27 G HA2 0.523 4.491 3.960 0.013 0.000 0.212 27 G HA3 0.523 4.491 3.960 0.013 0.000 0.212 27 G C 0.384 175.278 174.900 -0.009 0.000 1.166 27 G CA 0.002 45.094 45.100 -0.013 0.000 0.767 27 G HN 0.790 nan 8.290 nan 0.000 0.546 28 A N 0.374 123.190 122.820 -0.007 0.000 2.288 28 A HA 0.554 4.882 4.320 0.013 0.000 0.320 28 A C 0.557 178.141 177.584 -0.000 0.000 1.217 28 A CA -0.499 51.536 52.037 -0.004 0.000 0.840 28 A CB 1.006 20.004 19.000 -0.004 0.000 1.179 28 A HN 0.023 nan 8.150 nan 0.000 0.504 29 D N 0.860 121.261 120.400 0.002 0.000 2.144 29 D HA -0.035 4.613 4.640 0.013 0.000 0.200 29 D C 0.017 176.321 176.300 0.008 0.000 0.978 29 D CA 1.539 55.542 54.000 0.005 0.000 0.833 29 D CB 0.239 41.043 40.800 0.006 0.000 0.961 29 D HN 0.621 nan 8.370 nan 0.000 0.470 30 D N -0.630 119.775 120.400 0.009 0.000 2.414 30 D HA 0.294 4.942 4.640 0.013 0.000 0.241 30 D C -0.346 175.960 176.300 0.011 0.000 1.008 30 D CA -0.325 53.683 54.000 0.013 0.000 1.001 30 D CB 1.528 42.338 40.800 0.016 0.000 1.277 30 D HN -0.270 nan 8.370 nan 0.000 0.538 31 T N 0.509 115.073 114.554 0.016 0.000 2.771 31 T HA 0.483 4.841 4.350 0.013 0.000 0.281 31 T C -0.330 174.379 174.700 0.015 0.000 0.982 31 T CA -0.509 61.599 62.100 0.013 0.000 0.978 31 T CB 0.964 69.841 68.868 0.015 0.000 0.930 31 T HN 0.048 nan 8.240 nan 0.000 0.447 32 V N 5.434 125.352 119.914 0.007 0.000 2.525 32 V HA 0.539 4.667 4.120 0.013 0.000 0.299 32 V C -0.552 175.540 176.094 -0.003 0.000 1.034 32 V CA -0.855 61.448 62.300 0.005 0.000 0.863 32 V CB 1.566 33.390 31.823 0.000 0.000 0.999 32 V HN 0.724 nan 8.190 nan 0.000 0.423 33 L N 2.618 123.837 121.223 -0.006 0.000 2.362 33 L HA 0.753 5.101 4.340 0.013 0.000 0.271 33 L C 0.760 177.617 176.870 -0.022 0.000 1.002 33 L CA -0.667 54.163 54.840 -0.017 0.000 0.818 33 L CB 1.824 43.868 42.059 -0.026 0.000 1.298 33 L HN 0.845 nan 8.230 nan 0.000 0.420 34 E N 1.363 121.549 120.200 -0.023 0.000 2.442 34 E HA -0.005 4.353 4.350 0.013 0.000 0.260 34 E C 0.041 176.622 176.600 -0.032 0.000 1.148 34 E CA -0.294 56.091 56.400 -0.025 0.000 0.976 34 E CB 0.287 29.975 29.700 -0.021 0.000 0.967 34 E HN 0.641 nan 8.360 nan 0.000 0.454 35 E N -0.102 120.079 120.200 -0.032 0.000 2.502 35 E HA 0.270 4.627 4.350 0.013 0.000 0.261 35 E C 0.113 176.689 176.600 -0.039 0.000 0.974 35 E CA 1.140 57.518 56.400 -0.037 0.000 0.936 35 E CB -0.232 29.448 29.700 -0.033 0.000 0.926 35 E HN 0.667 nan 8.360 nan 0.000 0.459 36 M N 1.266 120.835 119.600 -0.051 0.000 2.732 36 M HA 0.356 4.844 4.480 0.013 0.000 0.272 36 M C -1.102 175.152 176.300 -0.077 0.000 1.203 36 M CA -0.924 54.340 55.300 -0.060 0.000 0.841 36 M CB 1.697 34.254 32.600 -0.071 0.000 1.685 36 M HN 0.220 nan 8.290 nan 0.000 0.492 37 S N 1.751 117.411 115.700 -0.067 0.000 2.430 37 S HA 0.701 5.178 4.470 0.013 0.000 0.289 37 S C -1.089 173.442 174.600 -0.116 0.000 1.143 37 S CA -0.585 57.577 58.200 -0.062 0.000 1.067 37 S CB -0.036 63.148 63.200 -0.027 0.000 0.964 37 S HN 0.635 nan 8.310 nan 0.000 0.485 38 L N 6.458 127.568 121.223 -0.189 0.000 2.386 38 L HA 0.589 4.937 4.340 0.013 0.000 0.271 38 L C -1.993 174.810 176.870 -0.112 0.000 0.993 38 L CA -2.122 52.543 54.840 -0.291 0.000 0.819 38 L CB 2.382 43.977 42.059 -0.773 0.000 1.294 38 L HN 0.567 nan 8.230 nan 0.000 0.414 39 P HA 0.460 nan 4.420 nan 0.000 0.278 39 P C -0.040 177.372 177.300 0.186 0.000 1.238 39 P CA 0.224 63.370 63.100 0.077 0.000 0.794 39 P CB 1.574 33.300 31.700 0.043 0.000 0.955 40 G N -0.653 108.277 108.800 0.216 0.000 2.549 40 G HA2 0.256 4.224 3.960 0.013 0.000 0.404 40 G HA3 0.256 4.224 3.960 0.013 0.000 0.404 40 G C -0.323 174.722 174.900 0.242 0.000 1.292 40 G CA -0.386 44.841 45.100 0.211 0.000 0.935 40 G HN 0.694 nan 8.290 nan 0.000 0.512 41 R N -0.401 120.162 120.500 0.105 0.000 2.543 41 R HA 0.627 4.975 4.340 0.013 0.000 0.277 41 R C 0.536 176.785 176.300 -0.085 0.000 1.074 41 R CA 0.991 57.052 56.100 -0.065 0.000 1.076 41 R CB 0.121 30.366 30.300 -0.093 0.000 0.993 41 R HN 2.002 nan 8.270 nan 0.000 0.459 42 W N -0.244 120.873 121.300 -0.305 0.000 3.075 42 W HA 0.675 5.333 4.660 -0.004 0.000 0.334 42 W C -1.426 174.921 176.519 -0.287 0.000 1.243 42 W CA -1.015 56.014 57.345 -0.527 0.000 1.170 42 W CB 1.356 30.094 29.460 -1.204 0.000 1.452 42 W HN 0.514 nan 8.180 nan 0.000 0.572 43 K N 1.970 122.692 120.400 0.538 0.000 2.397 43 K HA 0.411 4.739 4.320 0.013 0.000 0.253 43 K C -2.632 174.425 176.600 0.763 0.000 0.932 43 K CA -1.778 54.758 56.287 0.415 0.000 0.795 43 K CB 2.808 35.377 32.500 0.115 0.000 1.159 43 K HN -0.049 nan 8.250 nan 0.000 0.424 44 P HA 0.103 nan 4.420 nan 0.000 0.271 44 P C -1.234 176.160 177.300 0.157 0.000 1.216 44 P CA -0.207 63.124 63.100 0.385 0.000 0.776 44 P CB 0.678 32.614 31.700 0.393 0.000 0.881 45 K N 2.565 122.996 120.400 0.050 0.000 2.546 45 K HA 0.530 4.858 4.320 0.013 0.000 0.264 45 K C -1.481 175.124 176.600 0.008 0.000 0.937 45 K CA -0.678 55.630 56.287 0.036 0.000 0.833 45 K CB 1.628 34.152 32.500 0.039 0.000 1.378 45 K HN 0.385 nan 8.250 nan 0.000 0.432 46 M N 5.320 124.927 119.600 0.011 0.000 2.181 46 M HA 0.440 4.928 4.480 0.013 0.000 0.323 46 M C -0.573 175.728 176.300 0.003 0.000 1.004 46 M CA -0.909 54.392 55.300 0.002 0.000 0.941 46 M CB 1.311 33.913 32.600 0.004 0.000 1.579 46 M HN 0.505 nan 8.290 nan 0.000 0.427 47 I N 0.040 120.609 120.570 -0.001 0.000 2.530 47 I HA 1.007 5.185 4.170 0.013 0.000 0.297 47 I C -0.142 175.973 176.117 -0.002 0.000 1.011 47 I CA -0.692 60.608 61.300 0.000 0.000 1.107 47 I CB 1.965 39.966 38.000 0.001 0.000 1.285 47 I HN 0.631 nan 8.210 nan 0.000 0.436 48 G N 2.204 111.003 108.800 -0.001 0.000 2.568 48 G HA2 0.869 4.837 3.960 0.013 0.000 0.313 48 G HA3 0.869 4.837 3.960 0.013 0.000 0.313 48 G C -0.716 174.182 174.900 -0.003 0.000 1.227 48 G CA -0.625 44.473 45.100 -0.003 0.000 0.979 48 G HN 1.150 nan 8.290 nan 0.000 0.486 49 G N -1.286 107.512 108.800 -0.005 0.000 2.494 49 G HA2 0.421 4.389 3.960 0.013 0.000 0.308 49 G HA3 0.421 4.389 3.960 0.013 0.000 0.308 49 G C -0.825 174.071 174.900 -0.006 0.000 1.263 49 G CA -0.981 44.116 45.100 -0.006 0.000 0.840 49 G HN 0.724 nan 8.290 nan 0.000 0.479 50 I N 1.542 122.108 120.570 -0.008 0.000 2.906 50 I HA 0.199 4.377 4.170 0.013 0.000 0.302 50 I C 1.698 177.811 176.117 -0.007 0.000 1.220 50 I CA 2.572 63.867 61.300 -0.008 0.000 1.441 50 I CB 0.531 38.526 38.000 -0.009 0.000 1.336 50 I HN 1.559 nan 8.210 nan 0.000 0.565 51 G N 3.216 112.012 108.800 -0.007 0.000 2.258 51 G HA2 -0.027 3.941 3.960 0.013 0.000 0.233 51 G HA3 -0.027 3.941 3.960 0.013 0.000 0.233 51 G C 0.457 175.353 174.900 -0.006 0.000 1.006 51 G CA -0.262 44.834 45.100 -0.006 0.000 0.620 51 G HN 1.578 nan 8.290 nan 0.000 0.511 52 G N -1.788 107.009 108.800 -0.006 0.000 2.288 52 G HA2 0.617 4.585 3.960 0.013 0.000 0.227 52 G HA3 0.617 4.585 3.960 0.013 0.000 0.227 52 G C -0.229 174.668 174.900 -0.005 0.000 1.339 52 G CA 0.851 45.948 45.100 -0.005 0.000 1.057 52 G HN 1.939 nan 8.290 nan 0.000 0.470 53 F N 0.108 120.054 119.950 -0.006 0.000 2.603 53 F HA 0.909 5.444 4.527 0.013 0.000 0.317 53 F C 0.240 176.035 175.800 -0.009 0.000 1.066 53 F CA -0.729 57.267 58.000 -0.006 0.000 0.941 53 F CB 1.394 40.391 39.000 -0.004 0.000 1.291 53 F HN 1.055 nan 8.300 nan 0.000 0.472 54 I N -0.846 119.718 120.570 -0.011 0.000 2.740 54 I HA 0.844 5.021 4.170 0.013 0.000 0.303 54 I C -0.164 175.941 176.117 -0.020 0.000 1.044 54 I CA -1.483 59.807 61.300 -0.017 0.000 1.064 54 I CB 1.462 39.450 38.000 -0.019 0.000 1.249 54 I HN 0.927 nan 8.210 nan 0.000 0.433 55 K N 3.863 124.245 120.400 -0.029 0.000 2.234 55 K HA 0.723 5.050 4.320 0.013 0.000 0.282 55 K C -0.441 176.120 176.600 -0.066 0.000 1.039 55 K CA -0.188 56.075 56.287 -0.041 0.000 0.928 55 K CB 0.867 33.340 32.500 -0.045 0.000 1.039 55 K HN 0.869 nan 8.250 nan 0.000 0.470 56 V N -1.299 118.572 119.914 -0.072 0.000 3.113 56 V HA 0.740 4.868 4.120 0.013 0.000 0.316 56 V C -0.350 175.634 176.094 -0.182 0.000 1.125 56 V CA -1.452 60.792 62.300 -0.094 0.000 1.026 56 V CB 1.936 33.735 31.823 -0.039 0.000 1.080 56 V HN 0.824 nan 8.190 nan 0.000 0.444 57 R N 1.465 121.826 120.500 -0.232 0.000 2.338 57 R HA 0.478 4.826 4.340 0.013 0.000 0.317 57 R C -0.726 175.513 176.300 -0.101 0.000 0.968 57 R CA -0.436 55.415 56.100 -0.415 0.000 0.849 57 R CB 1.830 31.624 30.300 -0.842 0.000 1.128 57 R HN 0.894 nan 8.270 nan 0.000 0.448 58 Q N 3.535 123.329 119.800 -0.011 0.000 2.360 58 Q HA 0.197 4.545 4.340 0.013 0.000 0.254 58 Q C -1.459 174.580 176.000 0.066 0.000 0.975 58 Q CA -0.418 55.432 55.803 0.080 0.000 0.912 58 Q CB 0.597 29.388 28.738 0.088 0.000 1.212 58 Q HN 0.484 nan 8.270 nan 0.000 0.452 59 Y N 2.488 122.861 120.300 0.121 0.000 2.341 59 Y HA 0.356 4.916 4.550 0.017 0.000 0.337 59 Y C -0.193 175.753 175.900 0.077 0.000 1.014 59 Y CA -0.892 57.282 58.100 0.124 0.000 1.111 59 Y CB 1.361 39.886 38.460 0.109 0.000 1.194 59 Y HN 0.580 nan 8.280 nan 0.000 0.462 60 D N 1.702 122.222 120.400 0.199 0.000 2.326 60 D HA 0.233 4.881 4.640 0.013 0.000 0.248 60 D C -0.399 175.966 176.300 0.108 0.000 1.001 60 D CA -0.698 53.376 54.000 0.122 0.000 0.961 60 D CB 1.240 42.087 40.800 0.079 0.000 1.183 60 D HN 0.430 nan 8.370 nan 0.000 0.502 61 Q N -0.302 119.543 119.800 0.075 0.000 2.439 61 Q HA -0.150 4.198 4.340 0.013 0.000 0.325 61 Q C -0.953 175.083 176.000 0.059 0.000 1.372 61 Q CA 0.515 56.352 55.803 0.058 0.000 0.909 61 Q CB -0.992 27.775 28.738 0.049 0.000 1.167 61 Q HN 0.320 nan 8.270 nan 0.000 0.418 62 I N 0.784 121.390 120.570 0.060 0.000 2.353 62 I HA 0.276 4.454 4.170 0.013 0.000 0.293 62 I C 0.397 176.529 176.117 0.025 0.000 0.992 62 I CA -1.120 60.205 61.300 0.041 0.000 1.268 62 I CB 1.066 39.087 38.000 0.034 0.000 1.387 62 I HN 0.302 nan 8.210 nan 0.000 0.478 63 L N 8.359 129.592 121.223 0.016 0.000 2.367 63 L HA 0.502 4.850 4.340 0.013 0.000 0.275 63 L C -0.505 176.369 176.870 0.007 0.000 1.129 63 L CA 0.428 55.276 54.840 0.013 0.000 0.839 63 L CB 0.553 42.619 42.059 0.011 0.000 1.133 63 L HN 0.567 nan 8.230 nan 0.000 0.453 64 I N 4.008 124.586 120.570 0.013 0.000 2.619 64 I HA 0.425 4.603 4.170 0.013 0.000 0.292 64 I C -1.205 174.924 176.117 0.021 0.000 1.100 64 I CA -0.536 60.770 61.300 0.011 0.000 1.043 64 I CB 1.858 39.863 38.000 0.009 0.000 1.239 64 I HN 0.779 nan 8.210 nan 0.000 0.420 65 E N 7.458 127.670 120.200 0.020 0.000 2.113 65 E HA 0.491 4.849 4.350 0.013 0.000 0.273 65 E C -1.404 175.221 176.600 0.041 0.000 0.924 65 E CA -0.649 55.770 56.400 0.033 0.000 0.764 65 E CB 1.362 31.076 29.700 0.023 0.000 1.104 65 E HN 0.538 nan 8.360 nan 0.000 0.406 66 I N 4.516 125.124 120.570 0.063 0.000 2.330 66 I HA 0.132 4.310 4.170 0.013 0.000 0.289 66 I C 0.341 176.507 176.117 0.082 0.000 1.001 66 I CA -0.648 60.682 61.300 0.051 0.000 1.193 66 I CB 1.433 39.452 38.000 0.031 0.000 1.345 66 I HN 0.791 nan 8.210 nan 0.000 0.461 67 C N 5.762 125.100 119.300 0.062 0.000 4.092 67 C HA -0.224 4.244 4.460 0.013 0.000 0.297 67 C C 1.563 176.652 174.990 0.165 0.000 1.475 67 C CA 0.862 59.929 59.018 0.083 0.000 2.043 67 C CB -2.284 25.484 27.740 0.047 0.000 1.289 67 C HN 1.323 nan 8.230 nan 0.000 0.755 68 G N -1.360 107.518 108.800 0.129 0.000 2.194 68 G HA2 -0.186 3.782 3.960 0.013 0.000 0.236 68 G HA3 -0.186 3.782 3.960 0.013 0.000 0.236 68 G C -0.089 174.836 174.900 0.043 0.000 0.987 68 G CA 0.437 45.587 45.100 0.085 0.000 0.635 68 G HN 0.943 nan 8.290 nan 0.000 0.520 69 H N 1.130 120.203 119.070 0.004 0.000 2.517 69 H HA 0.390 4.954 4.556 0.013 0.000 0.317 69 H C 0.120 175.450 175.328 0.004 0.000 1.080 69 H CA -0.334 55.716 56.048 0.004 0.000 1.301 69 H CB 1.087 30.852 29.762 0.005 0.000 1.425 69 H HN 0.168 nan 8.280 nan 0.000 0.471 70 K N 1.720 122.159 120.400 0.065 0.000 2.218 70 K HA 0.562 4.890 4.320 0.013 0.000 0.276 70 K C -0.540 176.093 176.600 0.055 0.000 1.022 70 K CA -0.417 55.898 56.287 0.046 0.000 0.946 70 K CB 1.258 33.767 32.500 0.016 0.000 1.000 70 K HN 0.624 nan 8.250 nan 0.000 0.468 71 A N 3.080 125.926 122.820 0.043 0.000 2.587 71 A HA 0.701 5.028 4.320 0.013 0.000 0.293 71 A C -1.250 176.351 177.584 0.028 0.000 1.087 71 A CA -0.777 51.282 52.037 0.037 0.000 0.692 71 A CB 1.117 20.141 19.000 0.039 0.000 1.291 71 A HN 0.632 nan 8.150 nan 0.000 0.407 72 I N 0.649 121.235 120.570 0.027 0.000 2.582 72 I HA 0.725 4.903 4.170 0.013 0.000 0.292 72 I C 0.477 176.611 176.117 0.030 0.000 1.066 72 I CA -0.259 61.057 61.300 0.027 0.000 1.053 72 I CB 2.339 40.354 38.000 0.025 0.000 1.241 72 I HN 1.080 nan 8.210 nan 0.000 0.421 73 G N 3.093 111.914 108.800 0.035 0.000 2.325 73 G HA2 0.226 4.194 3.960 0.013 0.000 0.295 73 G HA3 0.226 4.194 3.960 0.013 0.000 0.295 73 G C -1.302 173.629 174.900 0.051 0.000 1.274 73 G CA -0.544 44.579 45.100 0.039 0.000 0.857 73 G HN 0.360 nan 8.290 nan 0.000 0.499 74 T N 0.192 114.778 114.554 0.053 0.000 2.884 74 T HA 0.513 4.871 4.350 0.013 0.000 0.298 74 T C -0.233 174.509 174.700 0.070 0.000 0.998 74 T CA 0.101 62.244 62.100 0.071 0.000 1.124 74 T CB 1.231 70.136 68.868 0.062 0.000 0.931 74 T HN 0.650 nan 8.240 nan 0.000 0.531 75 V N 5.084 125.058 119.914 0.100 0.000 2.577 75 V HA 0.398 4.526 4.120 0.013 0.000 0.303 75 V C -0.210 175.964 176.094 0.132 0.000 1.042 75 V CA -0.890 61.462 62.300 0.087 0.000 0.872 75 V CB 1.663 33.517 31.823 0.051 0.000 0.998 75 V HN 0.712 nan 8.190 nan 0.000 0.423 76 L N 4.929 126.204 121.223 0.086 0.000 2.334 76 L HA 0.684 5.032 4.340 0.013 0.000 0.277 76 L C -0.592 176.318 176.870 0.067 0.000 1.075 76 L CA -0.752 54.138 54.840 0.082 0.000 0.804 76 L CB 1.626 43.709 42.059 0.041 0.000 1.174 76 L HN 0.333 nan 8.230 nan 0.000 0.438 77 V N 1.800 121.756 119.914 0.070 0.000 2.483 77 V HA 0.911 5.039 4.120 0.013 0.000 0.297 77 V C 0.318 176.397 176.094 -0.025 0.000 1.027 77 V CA -0.226 62.092 62.300 0.029 0.000 0.855 77 V CB 1.148 33.017 31.823 0.077 0.000 0.995 77 V HN 1.045 nan 8.190 nan 0.000 0.424 78 G N 5.289 114.070 108.800 -0.032 0.000 2.348 78 G HA2 0.420 4.387 3.960 0.013 0.000 0.296 78 G HA3 0.420 4.387 3.960 0.013 0.000 0.296 78 G C -3.130 171.749 174.900 -0.034 0.000 1.258 78 G CA -0.562 44.510 45.100 -0.047 0.000 0.868 78 G HN 0.374 nan 8.290 nan 0.000 0.488 79 P HA 0.181 nan 4.420 nan 0.000 0.269 79 P C 0.597 177.885 177.300 -0.020 0.000 1.601 79 P CA 0.261 63.346 63.100 -0.026 0.000 0.831 79 P CB -0.084 31.601 31.700 -0.026 0.000 1.688 80 T N 1.108 115.651 114.554 -0.019 0.000 2.900 80 T HA 0.115 4.473 4.350 0.013 0.000 0.307 80 T C -0.900 173.792 174.700 -0.014 0.000 1.065 80 T CA -1.420 60.672 62.100 -0.015 0.000 1.105 80 T CB 0.198 69.058 68.868 -0.013 0.000 0.979 80 T HN 0.048 nan 8.240 nan 0.000 0.544 81 P HA 0.135 nan 4.420 nan 0.000 0.219 81 P C 0.265 177.559 177.300 -0.010 0.000 1.150 81 P CA 0.453 63.547 63.100 -0.011 0.000 0.814 81 P CB 0.230 31.924 31.700 -0.009 0.000 0.787 82 V N -0.052 119.856 119.914 -0.010 0.000 3.114 82 V HA 0.319 4.447 4.120 0.013 0.000 0.308 82 V C -1.201 174.887 176.094 -0.010 0.000 1.168 82 V CA -1.125 61.169 62.300 -0.010 0.000 1.015 82 V CB 2.296 34.114 31.823 -0.008 0.000 1.050 82 V HN -0.143 nan 8.190 nan 0.000 0.433 83 N N 3.940 122.634 118.700 -0.010 0.000 2.468 83 N HA 0.364 5.112 4.740 0.013 0.000 0.265 83 N C -0.731 174.774 175.510 -0.008 0.000 1.199 83 N CA 0.417 53.461 53.050 -0.010 0.000 0.928 83 N CB 0.812 39.293 38.487 -0.011 0.000 1.059 83 N HN 0.511 nan 8.380 nan 0.000 0.467 84 I N 3.196 123.761 120.570 -0.007 0.000 2.406 84 I HA 0.270 4.448 4.170 0.013 0.000 0.290 84 I C -0.174 175.940 176.117 -0.004 0.000 0.999 84 I CA -0.725 60.571 61.300 -0.006 0.000 1.124 84 I CB 1.614 39.611 38.000 -0.006 0.000 1.289 84 I HN 0.186 nan 8.210 nan 0.000 0.441 85 I N 5.875 126.442 120.570 -0.005 0.000 2.297 85 I HA 0.345 4.523 4.170 0.013 0.000 0.291 85 I C 0.835 176.950 176.117 -0.003 0.000 1.033 85 I CA 0.048 61.346 61.300 -0.003 0.000 1.253 85 I CB 0.365 38.362 38.000 -0.005 0.000 1.396 85 I HN 0.588 nan 8.210 nan 0.000 0.476 86 G N 5.637 114.437 108.800 0.001 0.000 2.557 86 G HA2 0.387 4.354 3.960 0.013 0.000 0.302 86 G HA3 0.387 4.354 3.960 0.013 0.000 0.302 86 G C 0.859 175.760 174.900 0.002 0.000 1.311 86 G CA -0.547 44.553 45.100 0.001 0.000 1.030 86 G HN 0.560 nan 8.290 nan 0.000 0.509 87 R N 0.113 120.614 120.500 0.002 0.000 2.152 87 R HA -0.132 4.216 4.340 0.013 0.000 0.232 87 R C 2.400 178.704 176.300 0.006 0.000 1.117 87 R CA 1.375 57.476 56.100 0.002 0.000 0.981 87 R CB -0.150 30.151 30.300 0.003 0.000 0.870 87 R HN 0.712 nan 8.270 nan 0.000 0.451 88 N N 1.205 119.911 118.700 0.009 0.000 2.272 88 N HA -0.199 4.549 4.740 0.013 0.000 0.185 88 N C 1.472 176.991 175.510 0.014 0.000 1.014 88 N CA 1.473 54.531 53.050 0.013 0.000 0.870 88 N CB -0.187 38.310 38.487 0.017 0.000 0.975 88 N HN 0.311 nan 8.380 nan 0.000 0.433 89 L N -0.320 120.910 121.223 0.011 0.000 2.425 89 L HA 0.222 4.570 4.340 0.013 0.000 0.215 89 L C 2.393 179.266 176.870 0.005 0.000 1.065 89 L CA -0.013 54.834 54.840 0.012 0.000 0.842 89 L CB -0.133 41.933 42.059 0.013 0.000 1.033 89 L HN -0.028 nan 8.230 nan 0.000 0.474 90 L N 0.275 121.497 121.223 -0.002 0.000 2.079 90 L HA -0.189 4.159 4.340 0.013 0.000 0.210 90 L C 2.797 179.661 176.870 -0.009 0.000 1.081 90 L CA 1.929 56.762 54.840 -0.012 0.000 0.752 90 L CB -1.049 41.003 42.059 -0.013 0.000 0.896 90 L HN 0.440 nan 8.230 nan 0.000 0.433 91 T N -3.227 111.327 114.554 -0.000 0.000 2.788 91 T HA -0.235 4.123 4.350 0.013 0.000 0.268 91 T C 1.758 176.463 174.700 0.009 0.000 1.044 91 T CA 1.057 63.159 62.100 0.003 0.000 1.139 91 T CB -0.333 68.539 68.868 0.007 0.000 0.867 91 T HN 0.399 nan 8.240 nan 0.000 0.454 92 Q N 1.017 120.826 119.800 0.014 0.000 2.224 92 Q HA 0.092 4.440 4.340 0.013 0.000 0.203 92 Q C 2.247 178.270 176.000 0.038 0.000 0.970 92 Q CA 1.246 57.065 55.803 0.026 0.000 0.865 92 Q CB -0.473 28.282 28.738 0.029 0.000 0.922 92 Q HN 0.858 nan 8.270 nan 0.000 0.445 93 I N -4.135 116.448 120.570 0.021 0.000 3.861 93 I HA 0.398 4.576 4.170 0.013 0.000 0.329 93 I C 0.768 176.869 176.117 -0.026 0.000 1.321 93 I CA 0.330 61.641 61.300 0.018 0.000 1.126 93 I CB 0.066 38.035 38.000 -0.052 0.000 1.018 93 I HN 0.102 nan 8.210 nan 0.000 0.407 94 G N 1.395 110.190 108.800 -0.007 0.000 2.176 94 G HA2 -0.310 3.658 3.960 0.013 0.000 0.252 94 G HA3 -0.310 3.658 3.960 0.013 0.000 0.252 94 G C 0.207 175.088 174.900 -0.032 0.000 1.024 94 G CA 0.098 45.193 45.100 -0.008 0.000 0.755 94 G HN 0.619 nan 8.290 nan 0.000 0.507 95 C N 1.983 121.257 119.300 -0.044 0.000 2.514 95 C HA 0.817 5.285 4.460 0.013 0.000 0.392 95 C C 1.188 176.165 174.990 -0.021 0.000 1.294 95 C CA 0.704 59.695 59.018 -0.044 0.000 1.957 95 C CB -0.289 27.420 27.740 -0.053 0.000 2.541 95 C HN 1.075 nan 8.230 nan 0.000 0.569 96 T N 4.635 119.180 114.554 -0.015 0.000 2.916 96 T HA 0.653 5.011 4.350 0.013 0.000 0.292 96 T C -0.785 173.920 174.700 0.008 0.000 1.064 96 T CA -0.800 61.298 62.100 -0.003 0.000 1.011 96 T CB 1.040 69.906 68.868 -0.004 0.000 1.152 96 T HN 0.619 nan 8.240 nan 0.000 0.510 97 L N 1.903 123.141 121.223 0.025 0.000 2.322 97 L HA 0.571 4.919 4.340 0.013 0.000 0.279 97 L C 0.206 177.117 176.870 0.067 0.000 1.036 97 L CA -0.855 54.019 54.840 0.057 0.000 0.807 97 L CB 1.114 43.227 42.059 0.090 0.000 1.226 97 L HN 0.701 nan 8.230 nan 0.000 0.433 98 N N 3.230 121.987 118.700 0.096 0.000 2.310 98 N HA 0.632 5.380 4.740 0.013 0.000 0.292 98 N C -1.316 174.304 175.510 0.183 0.000 1.049 98 N CA -0.348 52.738 53.050 0.060 0.000 0.849 98 N CB 2.846 41.346 38.487 0.021 0.000 1.532 98 N HN 0.430 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.941 119.950 -0.016 0.000 2.286 99 F HA 0.000 4.535 4.527 0.013 0.000 0.279 99 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574