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 1ebz_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 0.000 177.307 177.300 0.012 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.717 31.700 0.028 0.000 0.726 2 Q N 0.697 120.507 119.800 0.017 0.000 2.333 2 Q HA 0.652 4.994 4.340 0.003 0.000 0.268 2 Q C -1.070 174.939 176.000 0.015 0.000 1.007 2 Q CA -0.657 55.153 55.803 0.013 0.000 0.810 2 Q CB 1.097 29.847 28.738 0.020 0.000 1.264 2 Q HN 0.374 nan 8.270 nan 0.000 0.452 3 I N 3.875 124.446 120.570 0.002 0.000 2.362 3 I HA 0.269 4.441 4.170 0.003 0.000 0.289 3 I C 0.495 176.601 176.117 -0.018 0.000 0.994 3 I CA -0.719 60.582 61.300 0.002 0.000 1.158 3 I CB 1.710 39.705 38.000 -0.008 0.000 1.315 3 I HN 0.658 nan 8.210 nan 0.000 0.451 4 T N 3.677 118.230 114.554 -0.002 0.000 2.849 4 T HA 0.470 4.822 4.350 0.003 0.000 0.284 4 T C 0.420 175.043 174.700 -0.128 0.000 1.004 4 T CA -0.624 61.429 62.100 -0.079 0.000 1.021 4 T CB 1.380 70.265 68.868 0.029 0.000 1.013 4 T HN 0.480 nan 8.240 nan 0.000 0.527 5 L N 0.335 121.369 121.223 -0.314 0.000 2.965 5 L HA 0.323 4.665 4.340 0.003 0.000 0.254 5 L C 1.085 177.835 176.870 -0.200 0.000 1.220 5 L CA -0.598 54.103 54.840 -0.232 0.000 1.023 5 L CB -0.324 41.593 42.059 -0.236 0.000 1.355 5 L HN 0.781 nan 8.230 nan 0.000 0.545 6 W N 0.498 121.793 121.300 -0.010 0.000 2.374 6 W HA -0.093 4.568 4.660 0.003 0.000 0.288 6 W C 1.108 177.621 176.519 -0.010 0.000 1.218 6 W CA 0.104 57.444 57.345 -0.010 0.000 1.245 6 W CB 0.028 29.484 29.460 -0.006 0.000 1.126 6 W HN 0.202 nan 8.180 nan 0.000 0.545 7 Q N -0.945 118.970 119.800 0.192 0.000 2.445 7 Q HA 0.381 4.722 4.340 0.003 0.000 0.281 7 Q C -0.252 175.776 176.000 0.048 0.000 1.101 7 Q CA -0.947 54.919 55.803 0.106 0.000 0.833 7 Q CB 0.975 29.771 28.738 0.098 0.000 1.416 7 Q HN -0.130 nan 8.270 nan 0.000 0.451 8 R N 2.025 122.543 120.500 0.029 0.000 2.570 8 R HA 0.119 4.461 4.340 0.003 0.000 0.277 8 R C -1.900 174.404 176.300 0.006 0.000 1.039 8 R CA -1.037 55.067 56.100 0.008 0.000 1.065 8 R CB -0.026 30.277 30.300 0.005 0.000 0.964 8 R HN 0.387 nan 8.270 nan 0.000 0.428 9 P HA 0.073 nan 4.420 nan 0.000 0.244 9 P C -0.771 176.526 177.300 -0.006 0.000 1.769 9 P CA 0.180 63.276 63.100 -0.007 0.000 1.102 9 P CB 0.141 31.828 31.700 -0.021 0.000 1.937 10 L N 3.320 124.544 121.223 0.001 0.000 2.312 10 L HA 0.540 4.882 4.340 0.003 0.000 0.281 10 L C 0.840 177.711 176.870 0.003 0.000 1.070 10 L CA -0.836 54.004 54.840 0.001 0.000 0.805 10 L CB 1.637 43.698 42.059 0.003 0.000 1.174 10 L HN 0.136 nan 8.230 nan 0.000 0.434 11 V N -0.939 118.975 119.914 0.000 0.000 3.130 11 V HA 0.599 4.721 4.120 0.003 0.000 0.310 11 V C -0.234 175.862 176.094 0.004 0.000 1.158 11 V CA -0.641 61.662 62.300 0.004 0.000 1.029 11 V CB 1.931 33.755 31.823 0.001 0.000 1.057 11 V HN 0.633 nan 8.190 nan 0.000 0.436 12 T N 4.228 118.787 114.554 0.008 0.000 2.806 12 T HA 0.695 5.047 4.350 0.003 0.000 0.290 12 T C -0.016 174.689 174.700 0.009 0.000 0.966 12 T CA 0.047 62.151 62.100 0.007 0.000 1.060 12 T CB 0.520 69.393 68.868 0.009 0.000 0.927 12 T HN 0.938 nan 8.240 nan 0.000 0.485 13 I N -0.196 120.376 120.570 0.004 0.000 2.846 13 I HA 0.785 4.957 4.170 0.003 0.000 0.307 13 I C -0.632 175.486 176.117 0.001 0.000 1.053 13 I CA -1.189 60.114 61.300 0.005 0.000 1.050 13 I CB 1.962 39.962 38.000 0.000 0.000 1.239 13 I HN 0.177 nan 8.210 nan 0.000 0.439 14 K N 5.468 125.870 120.400 0.003 0.000 2.450 14 K HA 0.584 4.906 4.320 0.003 0.000 0.257 14 K C -1.902 174.694 176.600 -0.008 0.000 0.953 14 K CA -0.550 55.735 56.287 -0.003 0.000 0.844 14 K CB 1.752 34.253 32.500 0.001 0.000 1.103 14 K HN 0.876 nan 8.250 nan 0.000 0.429 15 I N 1.607 122.167 120.570 -0.017 0.000 2.571 15 I HA 0.304 4.476 4.170 0.003 0.000 0.289 15 I C 0.412 176.507 176.117 -0.037 0.000 1.115 15 I CA 0.078 61.362 61.300 -0.027 0.000 1.045 15 I CB 1.604 39.583 38.000 -0.035 0.000 1.238 15 I HN 0.807 nan 8.210 nan 0.000 0.424 16 G N 4.883 113.661 108.800 -0.037 0.000 2.323 16 G HA2 -0.129 3.833 3.960 0.003 0.000 0.292 16 G HA3 -0.129 3.833 3.960 0.003 0.000 0.292 16 G C 1.017 175.899 174.900 -0.030 0.000 1.040 16 G CA 0.496 45.572 45.100 -0.041 0.000 0.942 16 G HN 2.056 nan 8.290 nan 0.000 0.506 17 G N -1.978 106.810 108.800 -0.021 0.000 2.189 17 G HA2 -0.280 3.682 3.960 0.003 0.000 0.267 17 G HA3 -0.280 3.682 3.960 0.003 0.000 0.267 17 G C 0.290 175.180 174.900 -0.017 0.000 0.975 17 G CA 1.243 46.333 45.100 -0.016 0.000 0.644 17 G HN 1.165 nan 8.290 nan 0.000 0.537 18 Q N -0.594 119.193 119.800 -0.021 0.000 2.274 18 Q HA 0.717 5.059 4.340 0.003 0.000 0.260 18 Q C -0.037 175.953 176.000 -0.016 0.000 0.974 18 Q CA -0.712 55.079 55.803 -0.020 0.000 0.876 18 Q CB 1.883 30.604 28.738 -0.028 0.000 1.297 18 Q HN 0.309 nan 8.270 nan 0.000 0.446 19 L N 2.655 123.870 121.223 -0.013 0.000 2.282 19 L HA 0.522 4.864 4.340 0.003 0.000 0.288 19 L C -0.301 176.563 176.870 -0.010 0.000 1.033 19 L CA -0.257 54.577 54.840 -0.009 0.000 0.807 19 L CB 0.875 42.931 42.059 -0.005 0.000 1.209 19 L HN 0.455 nan 8.230 nan 0.000 0.423 20 K N 2.321 122.715 120.400 -0.010 0.000 2.512 20 K HA 0.397 4.719 4.320 0.003 0.000 0.263 20 K C -1.261 175.335 176.600 -0.007 0.000 0.966 20 K CA -0.897 55.384 56.287 -0.011 0.000 0.851 20 K CB 2.937 35.427 32.500 -0.016 0.000 1.395 20 K HN 0.436 nan 8.250 nan 0.000 0.440 21 E N 0.889 121.085 120.200 -0.007 0.000 2.216 21 E HA 0.557 4.909 4.350 0.003 0.000 0.279 21 E C -1.531 175.065 176.600 -0.007 0.000 0.997 21 E CA -0.534 55.863 56.400 -0.005 0.000 0.817 21 E CB 1.352 31.050 29.700 -0.004 0.000 1.096 21 E HN 0.620 nan 8.360 nan 0.000 0.393 22 A N 3.799 126.615 122.820 -0.006 0.000 2.539 22 A HA 0.504 4.826 4.320 0.003 0.000 0.296 22 A C -1.804 175.775 177.584 -0.009 0.000 1.073 22 A CA -0.782 51.250 52.037 -0.009 0.000 0.700 22 A CB 1.323 20.317 19.000 -0.009 0.000 1.296 22 A HN 0.559 nan 8.150 nan 0.000 0.405 23 L N 1.504 122.720 121.223 -0.012 0.000 2.275 23 L HA 0.545 4.887 4.340 0.003 0.000 0.288 23 L C -0.689 176.171 176.870 -0.017 0.000 1.046 23 L CA -0.269 54.563 54.840 -0.014 0.000 0.805 23 L CB 0.736 42.786 42.059 -0.015 0.000 1.193 23 L HN 0.583 nan 8.230 nan 0.000 0.426 24 L N 5.109 126.321 121.223 -0.019 0.000 2.407 24 L HA 0.247 4.589 4.340 0.003 0.000 0.282 24 L C -0.406 176.448 176.870 -0.026 0.000 1.110 24 L CA -0.020 54.806 54.840 -0.024 0.000 0.863 24 L CB 0.182 42.224 42.059 -0.027 0.000 1.207 24 L HN 0.592 nan 8.230 nan 0.000 0.454 25 D N 2.100 122.485 120.400 -0.025 0.000 2.464 25 D HA 0.097 4.739 4.640 0.003 0.000 0.243 25 D C 1.262 177.546 176.300 -0.027 0.000 1.104 25 D CA -0.351 53.633 54.000 -0.027 0.000 0.883 25 D CB 1.468 42.253 40.800 -0.026 0.000 1.050 25 D HN 0.571 nan 8.370 nan 0.000 0.524 26 T N -0.228 114.308 114.554 -0.029 0.000 3.007 26 T HA -0.006 4.346 4.350 0.003 0.000 0.270 26 T C 1.686 176.371 174.700 -0.026 0.000 1.107 26 T CA 0.708 62.793 62.100 -0.025 0.000 1.118 26 T CB 0.054 68.907 68.868 -0.026 0.000 0.889 26 T HN 0.295 nan 8.240 nan 0.000 0.506 27 G N 0.607 109.388 108.800 -0.031 0.000 2.985 27 G HA2 0.490 4.452 3.960 0.003 0.000 0.209 27 G HA3 0.490 4.452 3.960 0.003 0.000 0.209 27 G C 0.440 175.321 174.900 -0.032 0.000 1.165 27 G CA 0.026 45.107 45.100 -0.033 0.000 0.776 27 G HN 0.816 nan 8.290 nan 0.000 0.541 28 A N 0.429 123.232 122.820 -0.027 0.000 2.260 28 A HA 0.538 4.860 4.320 0.003 0.000 0.314 28 A C 0.638 178.212 177.584 -0.016 0.000 1.257 28 A CA -0.488 51.534 52.037 -0.025 0.000 0.871 28 A CB 0.880 19.866 19.000 -0.024 0.000 1.166 28 A HN 0.035 nan 8.150 nan 0.000 0.522 29 D N 0.946 121.338 120.400 -0.014 0.000 2.117 29 D HA -0.048 4.594 4.640 0.003 0.000 0.198 29 D C 0.101 176.402 176.300 0.002 0.000 0.982 29 D CA 1.548 55.545 54.000 -0.004 0.000 0.828 29 D CB 0.247 41.047 40.800 0.000 0.000 0.967 29 D HN 0.634 nan 8.370 nan 0.000 0.464 30 D N -0.536 119.865 120.400 0.003 0.000 2.392 30 D HA 0.264 4.906 4.640 0.003 0.000 0.246 30 D C -0.330 175.974 176.300 0.007 0.000 1.013 30 D CA -0.298 53.709 54.000 0.011 0.000 0.993 30 D CB 1.549 42.361 40.800 0.020 0.000 1.219 30 D HN -0.245 nan 8.370 nan 0.000 0.538 31 T N 0.530 115.092 114.554 0.015 0.000 2.767 31 T HA 0.403 4.755 4.350 0.003 0.000 0.288 31 T C -0.497 174.213 174.700 0.016 0.000 0.963 31 T CA -0.472 61.635 62.100 0.011 0.000 1.019 31 T CB 1.056 69.932 68.868 0.013 0.000 0.923 31 T HN 0.115 nan 8.240 nan 0.000 0.468 32 V N 6.381 126.299 119.914 0.006 0.000 2.577 32 V HA 0.682 4.804 4.120 0.003 0.000 0.303 32 V C -1.327 174.765 176.094 -0.003 0.000 1.042 32 V CA -0.763 61.541 62.300 0.007 0.000 0.872 32 V CB 1.195 33.020 31.823 0.003 0.000 0.998 32 V HN 0.776 nan 8.190 nan 0.000 0.423 33 L N 5.319 126.539 121.223 -0.006 0.000 2.319 33 L HA 0.639 4.981 4.340 0.003 0.000 0.267 33 L C 0.278 177.134 176.870 -0.023 0.000 1.011 33 L CA -0.894 53.935 54.840 -0.018 0.000 0.818 33 L CB 2.009 44.051 42.059 -0.028 0.000 1.316 33 L HN 0.791 nan 8.230 nan 0.000 0.432 34 E N 0.619 120.803 120.200 -0.026 0.000 2.422 34 E HA 0.050 4.402 4.350 0.003 0.000 0.260 34 E C -0.714 175.863 176.600 -0.039 0.000 1.108 34 E CA -0.761 55.622 56.400 -0.028 0.000 0.943 34 E CB 0.537 30.221 29.700 -0.025 0.000 0.961 34 E HN 0.309 nan 8.360 nan 0.000 0.443 35 E N 1.715 121.890 120.200 -0.040 0.000 2.765 35 E HA -0.078 4.274 4.350 0.003 0.000 0.256 35 E C 0.078 176.643 176.600 -0.058 0.000 0.935 35 E CA 1.006 57.375 56.400 -0.053 0.000 0.954 35 E CB 0.023 29.695 29.700 -0.047 0.000 0.908 35 E HN 0.552 nan 8.360 nan 0.000 0.500 36 M N -0.468 119.085 119.600 -0.077 0.000 2.833 36 M HA 0.343 4.825 4.480 0.003 0.000 0.270 36 M C -0.806 175.426 176.300 -0.114 0.000 1.209 36 M CA -0.908 54.340 55.300 -0.085 0.000 0.826 36 M CB 1.854 34.399 32.600 -0.090 0.000 1.657 36 M HN 0.103 nan 8.290 nan 0.000 0.492 37 S N 0.992 116.628 115.700 -0.106 0.000 2.480 37 S HA 0.837 5.309 4.470 0.003 0.000 0.286 37 S C -1.107 173.382 174.600 -0.185 0.000 1.180 37 S CA -0.619 57.515 58.200 -0.110 0.000 1.075 37 S CB 0.452 63.621 63.200 -0.051 0.000 0.996 37 S HN 0.598 nan 8.310 nan 0.000 0.487 38 L N 5.441 126.492 121.223 -0.287 0.000 2.409 38 L HA 0.610 4.952 4.340 0.003 0.000 0.262 38 L C -2.094 174.691 176.870 -0.142 0.000 0.992 38 L CA -2.058 52.543 54.840 -0.398 0.000 0.817 38 L CB 2.494 43.958 42.059 -0.992 0.000 1.350 38 L HN 0.549 nan 8.230 nan 0.000 0.411 39 P HA 0.463 nan 4.420 nan 0.000 0.276 39 P C -0.112 177.330 177.300 0.236 0.000 1.244 39 P CA 0.178 63.340 63.100 0.104 0.000 0.801 39 P CB 1.534 33.267 31.700 0.054 0.000 1.006 40 G N -1.191 107.748 108.800 0.232 0.000 2.710 40 G HA2 0.269 4.231 3.960 0.003 0.000 0.668 40 G HA3 0.269 4.231 3.960 0.003 0.000 0.668 40 G C -0.284 174.774 174.900 0.265 0.000 1.320 40 G CA -0.342 44.895 45.100 0.228 0.000 0.860 40 G HN 0.739 nan 8.290 nan 0.000 0.538 41 R N -0.303 120.267 120.500 0.116 0.000 2.560 41 R HA 0.755 5.097 4.340 0.003 0.000 0.270 41 R C 0.527 176.777 176.300 -0.083 0.000 1.074 41 R CA 0.735 56.812 56.100 -0.038 0.000 1.140 41 R CB 0.495 30.726 30.300 -0.114 0.000 1.073 41 R HN 1.956 nan 8.270 nan 0.000 0.527 42 W N 0.287 121.413 121.300 -0.291 0.000 3.083 42 W HA 0.600 5.262 4.660 0.003 0.000 0.333 42 W C -1.127 175.234 176.519 -0.263 0.000 1.217 42 W CA -1.168 55.883 57.345 -0.489 0.000 1.170 42 W CB 1.140 29.995 29.460 -1.008 0.000 1.437 42 W HN 0.814 nan 8.180 nan 0.000 0.557 43 K N 0.987 121.415 120.400 0.047 0.000 2.375 43 K HA 0.671 4.993 4.320 0.003 0.000 0.249 43 K C -2.964 173.779 176.600 0.237 0.000 0.942 43 K CA -1.950 54.337 56.287 0.000 0.000 0.806 43 K CB 2.443 34.912 32.500 -0.052 0.000 1.227 43 K HN -0.082 nan 8.250 nan 0.000 0.430 44 P HA 0.114 nan 4.420 nan 0.000 0.271 44 P C -1.280 176.096 177.300 0.126 0.000 1.218 44 P CA -0.304 62.937 63.100 0.235 0.000 0.780 44 P CB 0.643 32.455 31.700 0.186 0.000 0.901 45 K N 1.782 122.250 120.400 0.112 0.000 2.568 45 K HA 0.538 4.860 4.320 0.003 0.000 0.273 45 K C -1.550 175.108 176.600 0.096 0.000 0.951 45 K CA -0.674 55.666 56.287 0.089 0.000 0.854 45 K CB 1.255 33.806 32.500 0.085 0.000 1.424 45 K HN 0.284 nan 8.250 nan 0.000 0.427 46 M N 4.980 124.647 119.600 0.112 0.000 2.243 46 M HA 0.440 4.922 4.480 0.003 0.000 0.324 46 M C -0.434 176.031 176.300 0.275 0.000 1.031 46 M CA -0.716 54.689 55.300 0.176 0.000 0.949 46 M CB 0.962 33.633 32.600 0.119 0.000 1.615 46 M HN 0.581 nan 8.290 nan 0.000 0.430 47 I N -0.261 120.466 120.570 0.262 0.000 2.569 47 I HA 0.979 5.151 4.170 0.003 0.000 0.296 47 I C 0.012 176.074 176.117 -0.092 0.000 1.028 47 I CA -0.844 60.541 61.300 0.142 0.000 1.082 47 I CB 2.244 40.268 38.000 0.040 0.000 1.264 47 I HN 0.638 nan 8.210 nan 0.000 0.429 48 G N 2.415 110.881 108.800 -0.556 0.000 2.448 48 G HA2 0.766 4.728 3.960 0.003 0.000 0.324 48 G HA3 0.766 4.728 3.960 0.003 0.000 0.324 48 G C -0.597 173.964 174.900 -0.563 0.000 1.203 48 G CA -0.540 43.818 45.100 -1.236 0.000 0.954 48 G HN 1.083 nan 8.290 nan 0.000 0.480 49 G N -0.146 108.397 108.800 -0.428 0.000 2.976 49 G HA2 0.473 4.435 3.960 0.003 0.000 0.276 49 G HA3 0.473 4.435 3.960 0.003 0.000 0.276 49 G C -0.835 173.957 174.900 -0.180 0.000 1.207 49 G CA -0.781 44.180 45.100 -0.231 0.000 0.803 49 G HN 0.540 nan 8.290 nan 0.000 0.572 50 I N 1.783 122.287 120.570 -0.111 0.000 2.533 50 I HA 0.370 4.542 4.170 0.003 0.000 0.284 50 I C 1.562 177.639 176.117 -0.065 0.000 1.109 50 I CA 1.862 63.116 61.300 -0.076 0.000 1.412 50 I CB 0.171 38.139 38.000 -0.053 0.000 1.396 50 I HN 1.259 nan 8.210 nan 0.000 0.543 51 G N 4.309 113.080 108.800 -0.047 0.000 2.254 51 G HA2 -0.044 3.918 3.960 0.003 0.000 0.225 51 G HA3 -0.044 3.918 3.960 0.003 0.000 0.225 51 G C 0.509 175.404 174.900 -0.009 0.000 1.003 51 G CA 0.049 45.134 45.100 -0.024 0.000 0.622 51 G HN 1.505 nan 8.290 nan 0.000 0.507 52 G N -1.285 107.488 108.800 -0.045 0.000 2.293 52 G HA2 0.463 4.425 3.960 0.003 0.000 0.282 52 G HA3 0.463 4.425 3.960 0.003 0.000 0.282 52 G C -0.796 174.056 174.900 -0.080 0.000 1.299 52 G CA -0.168 44.946 45.100 0.023 0.000 1.018 52 G HN 0.998 nan 8.290 nan 0.000 0.478 53 F N 0.661 120.613 119.950 0.003 0.000 2.483 53 F HA 0.833 5.360 4.527 -0.000 0.000 0.329 53 F C 1.021 176.823 175.800 0.004 0.000 1.064 53 F CA -0.440 57.562 58.000 0.004 0.000 0.986 53 F CB 1.806 40.809 39.000 0.006 0.000 1.218 53 F HN 0.620 nan 8.300 nan 0.000 0.484 54 I N -0.846 119.837 120.570 0.189 0.000 2.865 54 I HA 0.544 4.716 4.170 0.003 0.000 0.302 54 I C -1.199 174.984 176.117 0.111 0.000 1.140 54 I CA -1.160 60.205 61.300 0.109 0.000 1.021 54 I CB 2.251 40.280 38.000 0.048 0.000 1.233 54 I HN 0.455 nan 8.210 nan 0.000 0.427 55 K N 4.305 124.750 120.400 0.075 0.000 2.201 55 K HA 0.673 4.995 4.320 0.003 0.000 0.278 55 K C -0.824 175.798 176.600 0.037 0.000 1.027 55 K CA -0.552 55.773 56.287 0.065 0.000 0.909 55 K CB 1.456 33.987 32.500 0.052 0.000 1.062 55 K HN 0.683 nan 8.250 nan 0.000 0.465 56 V N 0.741 120.680 119.914 0.042 0.000 3.141 56 V HA 0.634 4.756 4.120 0.003 0.000 0.312 56 V C -0.985 175.113 176.094 0.007 0.000 1.157 56 V CA -1.279 61.029 62.300 0.013 0.000 1.041 56 V CB 1.809 33.651 31.823 0.032 0.000 1.071 56 V HN 0.770 nan 8.190 nan 0.000 0.441 57 R N 1.392 121.858 120.500 -0.056 0.000 2.338 57 R HA 0.491 4.833 4.340 0.003 0.000 0.317 57 R C -0.692 175.622 176.300 0.023 0.000 0.968 57 R CA -0.461 55.578 56.100 -0.101 0.000 0.849 57 R CB 1.842 31.785 30.300 -0.595 0.000 1.128 57 R HN 0.886 nan 8.270 nan 0.000 0.448 58 Q N 3.384 123.225 119.800 0.069 0.000 2.303 58 Q HA 0.212 4.554 4.340 0.003 0.000 0.257 58 Q C -1.450 174.546 176.000 -0.007 0.000 0.941 58 Q CA -0.403 55.446 55.803 0.077 0.000 0.931 58 Q CB 0.781 29.567 28.738 0.080 0.000 1.215 58 Q HN 0.524 nan 8.270 nan 0.000 0.437 59 Y N 2.339 122.708 120.300 0.115 0.000 2.364 59 Y HA 0.329 4.881 4.550 0.003 0.000 0.340 59 Y C -0.151 175.794 175.900 0.074 0.000 0.975 59 Y CA -0.731 57.437 58.100 0.113 0.000 1.089 59 Y CB 1.642 40.153 38.460 0.085 0.000 1.192 59 Y HN 0.596 nan 8.280 nan 0.000 0.454 60 D N 2.155 122.674 120.400 0.197 0.000 2.326 60 D HA 0.164 4.806 4.640 0.003 0.000 0.251 60 D C -0.304 176.065 176.300 0.116 0.000 1.023 60 D CA -0.280 53.795 54.000 0.125 0.000 0.966 60 D CB 1.171 42.019 40.800 0.080 0.000 1.156 60 D HN 0.495 nan 8.370 nan 0.000 0.494 61 Q N -0.109 119.739 119.800 0.080 0.000 2.453 61 Q HA -0.171 4.171 4.340 0.003 0.000 0.294 61 Q C -0.423 175.614 176.000 0.062 0.000 1.295 61 Q CA 0.676 56.516 55.803 0.063 0.000 0.853 61 Q CB -1.292 27.480 28.738 0.057 0.000 1.193 61 Q HN 0.419 nan 8.270 nan 0.000 0.461 62 I N 1.049 121.657 120.570 0.063 0.000 2.396 62 I HA 0.235 4.407 4.170 0.003 0.000 0.292 62 I C 0.683 176.815 176.117 0.025 0.000 0.999 62 I CA -1.006 60.318 61.300 0.041 0.000 1.310 62 I CB 1.064 39.083 38.000 0.032 0.000 1.404 62 I HN 0.157 nan 8.210 nan 0.000 0.496 63 L N 8.392 129.624 121.223 0.015 0.000 2.276 63 L HA 0.531 4.873 4.340 0.003 0.000 0.286 63 L C -0.532 176.342 176.870 0.007 0.000 1.061 63 L CA 0.328 55.176 54.840 0.013 0.000 0.807 63 L CB 0.400 42.467 42.059 0.012 0.000 1.177 63 L HN 0.359 nan 8.230 nan 0.000 0.429 64 I N 4.103 124.680 120.570 0.012 0.000 2.647 64 I HA 0.390 4.562 4.170 0.003 0.000 0.295 64 I C -0.630 175.499 176.117 0.021 0.000 1.078 64 I CA -0.710 60.596 61.300 0.010 0.000 1.048 64 I CB 2.275 40.279 38.000 0.008 0.000 1.239 64 I HN 0.596 nan 8.210 nan 0.000 0.421 65 E N 6.224 126.436 120.200 0.020 0.000 2.133 65 E HA 0.545 4.897 4.350 0.003 0.000 0.274 65 E C -1.329 175.296 176.600 0.040 0.000 0.930 65 E CA -0.515 55.906 56.400 0.034 0.000 0.770 65 E CB 1.336 31.050 29.700 0.023 0.000 1.104 65 E HN 0.431 nan 8.360 nan 0.000 0.403 66 I N 4.570 125.179 120.570 0.065 0.000 2.420 66 I HA 0.185 4.357 4.170 0.003 0.000 0.282 66 I C -0.249 175.933 176.117 0.108 0.000 1.019 66 I CA -0.844 60.489 61.300 0.055 0.000 1.130 66 I CB 1.234 39.245 38.000 0.019 0.000 1.262 66 I HN 0.730 nan 8.210 nan 0.000 0.454 67 C N 5.158 124.513 119.300 0.092 0.000 4.235 67 C HA -0.159 4.303 4.460 0.003 0.000 0.301 67 C C 1.662 176.781 174.990 0.214 0.000 1.409 67 C CA 0.659 59.755 59.018 0.129 0.000 2.024 67 C CB -2.481 25.326 27.740 0.113 0.000 1.286 67 C HN 1.297 nan 8.230 nan 0.000 0.746 68 G N -1.265 107.604 108.800 0.115 0.000 2.253 68 G HA2 -0.261 3.701 3.960 0.003 0.000 0.251 68 G HA3 -0.261 3.701 3.960 0.003 0.000 0.251 68 G C -0.274 174.612 174.900 -0.024 0.000 0.998 68 G CA 0.686 45.802 45.100 0.025 0.000 0.621 68 G HN 0.889 nan 8.290 nan 0.000 0.524 69 H N 1.148 120.219 119.070 0.001 0.000 2.668 69 H HA 0.628 5.186 4.556 0.003 0.000 0.303 69 H C 0.407 175.736 175.328 0.002 0.000 1.074 69 H CA -0.154 55.895 56.048 0.002 0.000 1.406 69 H CB 1.046 30.809 29.762 0.003 0.000 1.442 69 H HN 0.140 nan 8.280 nan 0.000 0.482 70 K N 1.854 122.306 120.400 0.086 0.000 2.298 70 K HA 0.626 4.948 4.320 0.003 0.000 0.280 70 K C -0.488 176.150 176.600 0.063 0.000 1.032 70 K CA -0.256 56.064 56.287 0.055 0.000 0.958 70 K CB 1.014 33.530 32.500 0.027 0.000 0.978 70 K HN 0.751 nan 8.250 nan 0.000 0.472 71 A N 3.319 126.167 122.820 0.046 0.000 2.486 71 A HA 0.673 4.995 4.320 0.003 0.000 0.300 71 A C -1.370 176.231 177.584 0.029 0.000 1.048 71 A CA -0.746 51.314 52.037 0.038 0.000 0.696 71 A CB 0.956 19.977 19.000 0.035 0.000 1.278 71 A HN 0.480 nan 8.150 nan 0.000 0.405 72 I N 1.095 121.681 120.570 0.027 0.000 2.530 72 I HA 0.843 5.015 4.170 0.003 0.000 0.297 72 I C 0.650 176.784 176.117 0.029 0.000 1.011 72 I CA 0.056 61.372 61.300 0.027 0.000 1.107 72 I CB 1.212 39.228 38.000 0.027 0.000 1.285 72 I HN 1.096 nan 8.210 nan 0.000 0.436 73 G N 3.527 112.348 108.800 0.034 0.000 2.320 73 G HA2 0.267 4.229 3.960 0.003 0.000 0.296 73 G HA3 0.267 4.229 3.960 0.003 0.000 0.296 73 G C -1.318 173.613 174.900 0.052 0.000 1.306 73 G CA -0.585 44.538 45.100 0.038 0.000 0.836 73 G HN 0.401 nan 8.290 nan 0.000 0.517 74 T N 0.115 114.702 114.554 0.055 0.000 2.884 74 T HA 0.532 4.884 4.350 0.003 0.000 0.298 74 T C -0.147 174.598 174.700 0.076 0.000 0.998 74 T CA 0.018 62.163 62.100 0.076 0.000 1.124 74 T CB 1.294 70.203 68.868 0.068 0.000 0.931 74 T HN 0.643 nan 8.240 nan 0.000 0.531 75 V N 4.821 124.800 119.914 0.109 0.000 2.638 75 V HA 0.455 4.576 4.120 0.003 0.000 0.306 75 V C -0.355 175.824 176.094 0.141 0.000 1.052 75 V CA -0.886 61.469 62.300 0.092 0.000 0.885 75 V CB 1.750 33.606 31.823 0.056 0.000 0.999 75 V HN 0.697 nan 8.190 nan 0.000 0.424 76 L N 4.780 126.061 121.223 0.096 0.000 2.309 76 L HA 0.728 5.070 4.340 0.003 0.000 0.282 76 L C -0.674 176.240 176.870 0.075 0.000 1.036 76 L CA -0.848 54.053 54.840 0.102 0.000 0.806 76 L CB 1.883 43.981 42.059 0.065 0.000 1.220 76 L HN 0.322 nan 8.230 nan 0.000 0.429 77 V N 1.764 121.727 119.914 0.082 0.000 2.487 77 V HA 0.929 5.051 4.120 0.003 0.000 0.298 77 V C 0.304 176.390 176.094 -0.014 0.000 1.028 77 V CA -0.201 62.114 62.300 0.025 0.000 0.860 77 V CB 1.412 33.253 31.823 0.030 0.000 0.991 77 V HN 1.008 nan 8.190 nan 0.000 0.427 78 G N 4.869 113.656 108.800 -0.022 0.000 2.428 78 G HA2 0.461 4.423 3.960 0.003 0.000 0.304 78 G HA3 0.461 4.423 3.960 0.003 0.000 0.304 78 G C -3.063 171.824 174.900 -0.022 0.000 1.303 78 G CA -0.531 44.553 45.100 -0.027 0.000 0.825 78 G HN 0.392 nan 8.290 nan 0.000 0.484 79 P HA 0.160 nan 4.420 nan 0.000 0.232 79 P C 0.181 177.475 177.300 -0.010 0.000 1.738 79 P CA 0.411 63.504 63.100 -0.012 0.000 0.948 79 P CB -0.249 31.447 31.700 -0.007 0.000 1.943 80 T N 1.974 116.520 114.554 -0.013 0.000 2.889 80 T HA 0.281 4.633 4.350 0.003 0.000 0.291 80 T C -0.873 173.819 174.700 -0.014 0.000 0.995 80 T CA -1.908 60.184 62.100 -0.014 0.000 1.092 80 T CB 0.749 69.608 68.868 -0.015 0.000 0.954 80 T HN 0.087 nan 8.240 nan 0.000 0.506 81 P HA 0.095 nan 4.420 nan 0.000 0.223 81 P C 0.243 177.535 177.300 -0.013 0.000 1.151 81 P CA 0.451 63.543 63.100 -0.013 0.000 0.787 81 P CB 0.272 31.965 31.700 -0.013 0.000 0.788 82 V N -0.046 119.860 119.914 -0.015 0.000 3.012 82 V HA 0.370 4.491 4.120 0.003 0.000 0.307 82 V C -1.321 174.764 176.094 -0.015 0.000 1.166 82 V CA -1.149 61.142 62.300 -0.014 0.000 0.974 82 V CB 2.253 34.068 31.823 -0.013 0.000 1.040 82 V HN -0.146 nan 8.190 nan 0.000 0.428 83 N N 4.660 123.351 118.700 -0.014 0.000 2.497 83 N HA 0.440 5.182 4.740 0.003 0.000 0.268 83 N C -0.766 174.736 175.510 -0.014 0.000 1.171 83 N CA 0.301 53.343 53.050 -0.015 0.000 0.948 83 N CB 1.101 39.579 38.487 -0.015 0.000 1.069 83 N HN 0.588 nan 8.380 nan 0.000 0.460 84 I N 3.019 123.581 120.570 -0.013 0.000 2.436 84 I HA 0.286 4.458 4.170 0.003 0.000 0.289 84 I C -0.276 175.835 176.117 -0.011 0.000 1.010 84 I CA -0.716 60.576 61.300 -0.014 0.000 1.098 84 I CB 1.740 39.730 38.000 -0.016 0.000 1.266 84 I HN 0.163 nan 8.210 nan 0.000 0.434 85 I N 5.590 126.152 120.570 -0.012 0.000 2.297 85 I HA 0.348 4.520 4.170 0.003 0.000 0.291 85 I C 0.865 176.975 176.117 -0.012 0.000 1.033 85 I CA 0.067 61.361 61.300 -0.011 0.000 1.253 85 I CB 0.571 38.563 38.000 -0.013 0.000 1.396 85 I HN 0.621 nan 8.210 nan 0.000 0.476 86 G N 5.741 114.536 108.800 -0.008 0.000 2.537 86 G HA2 0.353 4.315 3.960 0.003 0.000 0.297 86 G HA3 0.353 4.315 3.960 0.003 0.000 0.297 86 G C 0.939 175.835 174.900 -0.007 0.000 1.310 86 G CA -0.511 44.584 45.100 -0.009 0.000 1.027 86 G HN 0.564 nan 8.290 nan 0.000 0.505 87 R N 0.167 120.662 120.500 -0.007 0.000 2.127 87 R HA -0.152 4.190 4.340 0.003 0.000 0.238 87 R C 2.377 178.677 176.300 -0.001 0.000 1.134 87 R CA 1.530 57.627 56.100 -0.005 0.000 0.975 87 R CB -0.217 30.081 30.300 -0.004 0.000 0.865 87 R HN 0.716 nan 8.270 nan 0.000 0.447 88 N N 1.124 119.826 118.700 0.004 0.000 2.272 88 N HA -0.190 4.552 4.740 0.003 0.000 0.185 88 N C 1.482 176.997 175.510 0.009 0.000 1.014 88 N CA 1.418 54.474 53.050 0.010 0.000 0.870 88 N CB -0.174 38.323 38.487 0.016 0.000 0.975 88 N HN 0.317 nan 8.380 nan 0.000 0.433 89 L N -0.355 120.871 121.223 0.005 0.000 2.537 89 L HA 0.238 4.580 4.340 0.003 0.000 0.224 89 L C 2.354 179.219 176.870 -0.008 0.000 1.065 89 L CA -0.035 54.807 54.840 0.003 0.000 0.860 89 L CB -0.060 42.002 42.059 0.004 0.000 1.086 89 L HN -0.024 nan 8.230 nan 0.000 0.482 90 L N 0.264 121.479 121.223 -0.014 0.000 2.083 90 L HA -0.181 4.161 4.340 0.003 0.000 0.209 90 L C 2.804 179.659 176.870 -0.025 0.000 1.083 90 L CA 1.946 56.770 54.840 -0.027 0.000 0.752 90 L CB -0.927 41.117 42.059 -0.025 0.000 0.899 90 L HN 0.450 nan 8.230 nan 0.000 0.433 91 T N -3.709 110.837 114.554 -0.013 0.000 2.788 91 T HA -0.193 4.159 4.350 0.003 0.000 0.268 91 T C 1.830 176.527 174.700 -0.005 0.000 1.044 91 T CA 0.706 62.802 62.100 -0.008 0.000 1.139 91 T CB -0.234 68.634 68.868 -0.000 0.000 0.867 91 T HN 0.223 nan 8.240 nan 0.000 0.454 92 Q N 1.453 121.252 119.800 -0.000 0.000 2.226 92 Q HA 0.060 4.401 4.340 0.003 0.000 0.204 92 Q C 2.352 178.360 176.000 0.013 0.000 0.975 92 Q CA 1.146 56.956 55.803 0.011 0.000 0.866 92 Q CB -0.523 28.226 28.738 0.017 0.000 0.915 92 Q HN 0.913 nan 8.270 nan 0.000 0.440 93 I N -4.352 116.206 120.570 -0.019 0.000 3.875 93 I HA 0.391 4.563 4.170 0.003 0.000 0.329 93 I C 0.754 176.820 176.117 -0.085 0.000 1.295 93 I CA 0.436 61.699 61.300 -0.062 0.000 1.129 93 I CB -0.061 37.829 38.000 -0.184 0.000 1.008 93 I HN 0.092 nan 8.210 nan 0.000 0.413 94 G N 1.656 110.433 108.800 -0.038 0.000 2.198 94 G HA2 -0.305 3.656 3.960 0.003 0.000 0.257 94 G HA3 -0.305 3.656 3.960 0.003 0.000 0.257 94 G C 0.170 175.043 174.900 -0.046 0.000 1.042 94 G CA 0.112 45.195 45.100 -0.028 0.000 0.791 94 G HN 0.609 nan 8.290 nan 0.000 0.502 95 C N 1.906 121.173 119.300 -0.056 0.000 2.514 95 C HA 0.818 5.280 4.460 0.003 0.000 0.392 95 C C 1.167 176.140 174.990 -0.027 0.000 1.294 95 C CA 0.739 59.725 59.018 -0.052 0.000 1.957 95 C CB -0.387 27.317 27.740 -0.060 0.000 2.541 95 C HN 1.109 nan 8.230 nan 0.000 0.569 96 T N 4.437 118.980 114.554 -0.019 0.000 2.901 96 T HA 0.637 4.989 4.350 0.003 0.000 0.293 96 T C -1.028 173.677 174.700 0.009 0.000 1.084 96 T CA -0.882 61.216 62.100 -0.004 0.000 1.008 96 T CB 1.293 70.159 68.868 -0.003 0.000 1.170 96 T HN 0.443 nan 8.240 nan 0.000 0.509 97 L N 2.243 123.485 121.223 0.032 0.000 2.282 97 L HA 0.641 4.983 4.340 0.003 0.000 0.288 97 L C -0.899 176.039 176.870 0.114 0.000 1.033 97 L CA -0.349 54.533 54.840 0.070 0.000 0.807 97 L CB 0.830 42.941 42.059 0.087 0.000 1.209 97 L HN 0.834 nan 8.230 nan 0.000 0.423 98 N N 4.431 123.212 118.700 0.134 0.000 2.260 98 N HA 0.797 5.539 4.740 0.003 0.000 0.293 98 N C -1.205 174.449 175.510 0.240 0.000 1.058 98 N CA -0.453 52.664 53.050 0.112 0.000 0.824 98 N CB 1.987 40.488 38.487 0.023 0.000 1.551 98 N HN 0.383 nan 8.380 nan 0.000 0.475 99 F N 0.000 119.930 119.950 -0.034 0.000 2.286 99 F HA 0.000 4.529 4.527 0.004 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.973 39.000 -0.045 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574