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 2fle_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG KWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PANIIGRNLL 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 0.000 177.313 177.300 0.022 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.724 31.700 0.040 0.000 0.726 2 Q N 0.600 120.416 119.800 0.028 0.000 2.256 2 Q HA 0.691 5.031 4.340 0.001 0.000 0.257 2 Q C -1.003 175.019 176.000 0.036 0.000 0.936 2 Q CA -0.697 55.124 55.803 0.029 0.000 0.903 2 Q CB 1.043 29.802 28.738 0.035 0.000 1.263 2 Q HN 0.388 nan 8.270 nan 0.000 0.440 3 I N 3.550 124.140 120.570 0.034 0.000 2.418 3 I HA 0.269 4.440 4.170 0.001 0.000 0.287 3 I C 0.262 176.410 176.117 0.051 0.000 1.008 3 I CA -0.759 60.566 61.300 0.041 0.000 1.104 3 I CB 1.991 40.004 38.000 0.022 0.000 1.264 3 I HN 0.722 nan 8.210 nan 0.000 0.438 4 T N 3.385 117.995 114.554 0.092 0.000 2.788 4 T HA 0.489 4.840 4.350 0.001 0.000 0.280 4 T C 0.420 175.146 174.700 0.043 0.000 0.984 4 T CA -0.585 61.585 62.100 0.117 0.000 0.972 4 T CB 1.303 70.364 68.868 0.323 0.000 1.039 4 T HN 0.473 nan 8.240 nan 0.000 0.530 5 L N -0.305 120.847 121.223 -0.119 0.000 2.965 5 L HA 0.334 4.675 4.340 0.001 0.000 0.254 5 L C 0.873 177.601 176.870 -0.237 0.000 1.220 5 L CA -0.543 54.191 54.840 -0.177 0.000 1.023 5 L CB -0.227 41.698 42.059 -0.222 0.000 1.355 5 L HN 0.744 nan 8.230 nan 0.000 0.545 6 W N 0.077 121.373 121.300 -0.007 0.000 2.465 6 W HA -0.007 4.652 4.660 -0.000 0.000 0.268 6 W C 1.251 177.765 176.519 -0.008 0.000 1.242 6 W CA 0.249 57.589 57.345 -0.008 0.000 1.248 6 W CB 0.124 29.581 29.460 -0.005 0.000 1.118 6 W HN 0.158 nan 8.180 nan 0.000 0.587 7 Q N -0.409 119.484 119.800 0.155 0.000 2.496 7 Q HA 0.364 4.704 4.340 0.001 0.000 0.286 7 Q C -0.264 175.758 176.000 0.035 0.000 1.103 7 Q CA -1.193 54.663 55.803 0.089 0.000 0.813 7 Q CB 1.281 30.074 28.738 0.091 0.000 1.444 7 Q HN -0.029 nan 8.270 nan 0.000 0.443 8 R N 2.081 122.593 120.500 0.021 0.000 2.522 8 R HA 0.115 4.455 4.340 0.001 0.000 0.284 8 R C -1.822 174.481 176.300 0.006 0.000 1.032 8 R CA -0.956 55.145 56.100 0.002 0.000 1.049 8 R CB -0.056 30.244 30.300 -0.000 0.000 0.956 8 R HN 0.221 nan 8.270 nan 0.000 0.422 9 P HA 0.047 nan 4.420 nan 0.000 0.244 9 P C -0.775 176.524 177.300 -0.002 0.000 1.769 9 P CA 0.257 63.356 63.100 -0.001 0.000 1.102 9 P CB 0.149 31.842 31.700 -0.012 0.000 1.937 10 L N 3.275 124.500 121.223 0.004 0.000 2.334 10 L HA 0.575 4.916 4.340 0.001 0.000 0.277 10 L C 0.869 177.742 176.870 0.005 0.000 1.075 10 L CA -0.926 53.915 54.840 0.003 0.000 0.804 10 L CB 1.677 43.739 42.059 0.005 0.000 1.174 10 L HN 0.125 nan 8.230 nan 0.000 0.438 11 V N -1.090 118.826 119.914 0.004 0.000 3.130 11 V HA 0.626 4.746 4.120 0.001 0.000 0.310 11 V C -0.270 175.829 176.094 0.009 0.000 1.158 11 V CA -0.636 61.669 62.300 0.008 0.000 1.029 11 V CB 1.934 33.761 31.823 0.007 0.000 1.057 11 V HN 0.658 nan 8.190 nan 0.000 0.436 12 T N 3.847 118.410 114.554 0.014 0.000 2.837 12 T HA 0.750 5.100 4.350 0.001 0.000 0.285 12 T C -0.087 174.621 174.700 0.014 0.000 0.984 12 T CA -0.040 62.066 62.100 0.011 0.000 1.049 12 T CB 0.789 69.665 68.868 0.012 0.000 0.947 12 T HN 0.984 nan 8.240 nan 0.000 0.472 13 I N -0.426 120.148 120.570 0.007 0.000 2.892 13 I HA 0.773 4.944 4.170 0.001 0.000 0.306 13 I C -0.868 175.250 176.117 0.001 0.000 1.078 13 I CA -1.266 60.039 61.300 0.008 0.000 1.032 13 I CB 2.401 40.403 38.000 0.003 0.000 1.229 13 I HN 0.391 nan 8.210 nan 0.000 0.435 14 K N 5.233 125.634 120.400 0.002 0.000 2.463 14 K HA 0.705 5.025 4.320 0.001 0.000 0.255 14 K C -1.925 174.669 176.600 -0.011 0.000 0.942 14 K CA -0.683 55.600 56.287 -0.005 0.000 0.814 14 K CB 2.304 34.803 32.500 -0.002 0.000 1.122 14 K HN 0.844 nan 8.250 nan 0.000 0.425 15 I N 2.427 122.984 120.570 -0.022 0.000 2.692 15 I HA 0.352 4.523 4.170 0.001 0.000 0.293 15 I C 0.249 176.337 176.117 -0.048 0.000 1.200 15 I CA 0.042 61.322 61.300 -0.034 0.000 1.036 15 I CB 1.894 39.869 38.000 -0.041 0.000 1.258 15 I HN 0.882 nan 8.210 nan 0.000 0.421 16 G N 4.590 113.359 108.800 -0.052 0.000 2.283 16 G HA2 -0.146 3.815 3.960 0.001 0.000 0.280 16 G HA3 -0.146 3.815 3.960 0.001 0.000 0.280 16 G C 1.053 175.928 174.900 -0.041 0.000 1.029 16 G CA 0.570 45.634 45.100 -0.059 0.000 0.840 16 G HN 2.149 nan 8.290 nan 0.000 0.505 17 G N -2.137 106.646 108.800 -0.028 0.000 2.168 17 G HA2 -0.240 3.721 3.960 0.001 0.000 0.263 17 G HA3 -0.240 3.721 3.960 0.001 0.000 0.263 17 G C 0.224 175.112 174.900 -0.020 0.000 0.977 17 G CA 1.381 46.469 45.100 -0.020 0.000 0.659 17 G HN 1.246 nan 8.290 nan 0.000 0.533 18 Q N -0.823 118.962 119.800 -0.026 0.000 2.348 18 Q HA 0.764 5.104 4.340 0.001 0.000 0.271 18 Q C 0.046 176.034 176.000 -0.020 0.000 1.067 18 Q CA -0.888 54.901 55.803 -0.024 0.000 0.839 18 Q CB 1.940 30.659 28.738 -0.032 0.000 1.354 18 Q HN 0.303 nan 8.270 nan 0.000 0.447 19 L N 1.576 122.790 121.223 -0.016 0.000 2.309 19 L HA 0.602 4.942 4.340 0.001 0.000 0.282 19 L C -0.319 176.543 176.870 -0.013 0.000 1.036 19 L CA -0.499 54.334 54.840 -0.011 0.000 0.806 19 L CB 0.932 42.987 42.059 -0.007 0.000 1.220 19 L HN 0.465 nan 8.230 nan 0.000 0.429 20 K N 1.927 122.320 120.400 -0.011 0.000 2.533 20 K HA 0.476 4.797 4.320 0.001 0.000 0.272 20 K C -1.320 175.276 176.600 -0.007 0.000 0.985 20 K CA -0.932 55.348 56.287 -0.012 0.000 0.876 20 K CB 2.758 35.247 32.500 -0.018 0.000 1.452 20 K HN 0.461 nan 8.250 nan 0.000 0.439 21 E N 0.650 120.846 120.200 -0.007 0.000 2.179 21 E HA 0.586 4.937 4.350 0.001 0.000 0.275 21 E C -1.291 175.305 176.600 -0.006 0.000 0.945 21 E CA -0.689 55.709 56.400 -0.004 0.000 0.792 21 E CB 1.952 31.651 29.700 -0.003 0.000 1.125 21 E HN 0.576 nan 8.360 nan 0.000 0.397 22 A N 2.849 125.666 122.820 -0.005 0.000 2.498 22 A HA 0.523 4.843 4.320 0.001 0.000 0.298 22 A C -1.503 176.076 177.584 -0.008 0.000 1.075 22 A CA -0.721 51.311 52.037 -0.008 0.000 0.714 22 A CB 1.169 20.164 19.000 -0.008 0.000 1.299 22 A HN 0.505 nan 8.150 nan 0.000 0.407 23 L N 1.482 122.699 121.223 -0.011 0.000 2.290 23 L HA 0.466 4.807 4.340 0.001 0.000 0.284 23 L C -0.594 176.267 176.870 -0.015 0.000 1.078 23 L CA -0.139 54.693 54.840 -0.013 0.000 0.815 23 L CB 0.575 42.625 42.059 -0.015 0.000 1.162 23 L HN 0.590 nan 8.230 nan 0.000 0.435 24 L N 5.176 126.390 121.223 -0.016 0.000 2.385 24 L HA 0.233 4.574 4.340 0.001 0.000 0.281 24 L C -0.341 176.516 176.870 -0.022 0.000 1.106 24 L CA 0.016 54.844 54.840 -0.020 0.000 0.856 24 L CB 0.235 42.280 42.059 -0.023 0.000 1.186 24 L HN 0.584 nan 8.230 nan 0.000 0.453 25 D N 2.186 122.574 120.400 -0.021 0.000 2.464 25 D HA 0.097 4.738 4.640 0.001 0.000 0.243 25 D C 1.227 177.514 176.300 -0.021 0.000 1.104 25 D CA -0.328 53.658 54.000 -0.023 0.000 0.883 25 D CB 1.471 42.258 40.800 -0.023 0.000 1.050 25 D HN 0.580 nan 8.370 nan 0.000 0.524 26 T N -0.236 114.304 114.554 -0.023 0.000 3.007 26 T HA -0.009 4.341 4.350 0.001 0.000 0.270 26 T C 1.731 176.420 174.700 -0.019 0.000 1.107 26 T CA 0.771 62.861 62.100 -0.018 0.000 1.118 26 T CB 0.068 68.927 68.868 -0.015 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.788 109.573 108.800 -0.025 0.000 2.813 27 G HA2 0.467 4.427 3.960 0.001 0.000 0.209 27 G HA3 0.467 4.427 3.960 0.001 0.000 0.209 27 G C 0.506 175.390 174.900 -0.025 0.000 1.150 27 G CA 0.064 45.148 45.100 -0.027 0.000 0.785 27 G HN 0.825 nan 8.290 nan 0.000 0.535 28 A N 0.416 123.223 122.820 -0.022 0.000 2.274 28 A HA 0.534 4.854 4.320 0.001 0.000 0.309 28 A C 0.622 178.199 177.584 -0.011 0.000 1.226 28 A CA -0.438 51.588 52.037 -0.019 0.000 0.853 28 A CB 0.843 19.831 19.000 -0.019 0.000 1.146 28 A HN 0.030 nan 8.150 nan 0.000 0.518 29 D N 0.788 121.183 120.400 -0.008 0.000 2.144 29 D HA -0.030 4.610 4.640 0.001 0.000 0.200 29 D C 0.061 176.364 176.300 0.006 0.000 0.978 29 D CA 1.532 55.533 54.000 0.001 0.000 0.833 29 D CB 0.239 41.042 40.800 0.005 0.000 0.961 29 D HN 0.628 nan 8.370 nan 0.000 0.470 30 D N -0.793 119.611 120.400 0.006 0.000 2.392 30 D HA 0.279 4.919 4.640 0.001 0.000 0.246 30 D C -0.364 175.942 176.300 0.010 0.000 1.013 30 D CA -0.308 53.701 54.000 0.014 0.000 0.993 30 D CB 1.465 42.278 40.800 0.022 0.000 1.219 30 D HN -0.265 nan 8.370 nan 0.000 0.538 31 T N 0.514 115.078 114.554 0.017 0.000 2.758 31 T HA 0.416 4.767 4.350 0.001 0.000 0.285 31 T C -0.568 174.143 174.700 0.018 0.000 0.981 31 T CA -0.502 61.606 62.100 0.013 0.000 0.965 31 T CB 1.018 69.896 68.868 0.016 0.000 0.927 31 T HN 0.109 nan 8.240 nan 0.000 0.448 32 V N 6.437 126.356 119.914 0.008 0.000 2.531 32 V HA 0.660 4.780 4.120 0.001 0.000 0.301 32 V C -1.267 174.826 176.094 -0.003 0.000 1.034 32 V CA -0.802 61.504 62.300 0.008 0.000 0.865 32 V CB 1.234 33.059 31.823 0.005 0.000 0.995 32 V HN 0.770 nan 8.190 nan 0.000 0.424 33 L N 5.014 126.234 121.223 -0.005 0.000 2.330 33 L HA 0.635 4.975 4.340 0.001 0.000 0.271 33 L C 0.394 177.250 176.870 -0.024 0.000 1.013 33 L CA -0.816 54.013 54.840 -0.019 0.000 0.816 33 L CB 2.014 44.055 42.059 -0.030 0.000 1.287 33 L HN 0.601 nan 8.230 nan 0.000 0.435 34 E N 0.584 120.768 120.200 -0.027 0.000 2.425 34 E HA -0.034 4.316 4.350 0.001 0.000 0.258 34 E C -0.417 176.159 176.600 -0.039 0.000 1.151 34 E CA -0.294 56.089 56.400 -0.029 0.000 0.958 34 E CB 0.488 30.172 29.700 -0.025 0.000 0.968 34 E HN 0.350 nan 8.360 nan 0.000 0.451 35 E N 1.861 122.037 120.200 -0.040 0.000 2.694 35 E HA -0.074 4.276 4.350 0.001 0.000 0.250 35 E C -0.635 175.932 176.600 -0.055 0.000 0.963 35 E CA 0.897 57.266 56.400 -0.051 0.000 0.949 35 E CB -0.052 29.621 29.700 -0.045 0.000 0.911 35 E HN 0.407 nan 8.360 nan 0.000 0.500 36 M N 1.351 120.907 119.600 -0.073 0.000 2.721 36 M HA 0.417 4.898 4.480 0.001 0.000 0.271 36 M C -0.860 175.381 176.300 -0.099 0.000 1.259 36 M CA -0.957 54.296 55.300 -0.078 0.000 0.835 36 M CB 1.789 34.338 32.600 -0.085 0.000 1.689 36 M HN 0.164 nan 8.290 nan 0.000 0.470 37 S N 1.633 117.280 115.700 -0.088 0.000 2.416 37 S HA 0.657 5.128 4.470 0.001 0.000 0.287 37 S C -1.021 173.499 174.600 -0.133 0.000 1.139 37 S CA -0.599 57.550 58.200 -0.085 0.000 1.058 37 S CB -0.348 62.823 63.200 -0.047 0.000 0.967 37 S HN 0.581 nan 8.310 nan 0.000 0.495 38 L N 6.475 127.576 121.223 -0.204 0.000 2.370 38 L HA 0.662 5.003 4.340 0.001 0.000 0.266 38 L C -1.978 174.807 176.870 -0.142 0.000 1.002 38 L CA -1.950 52.701 54.840 -0.316 0.000 0.818 38 L CB 2.357 43.928 42.059 -0.813 0.000 1.325 38 L HN 0.530 nan 8.230 nan 0.000 0.418 39 P HA 0.632 nan 4.420 nan 0.000 0.285 39 P C -0.293 177.135 177.300 0.213 0.000 1.269 39 P CA -0.050 63.102 63.100 0.086 0.000 0.844 39 P CB 2.037 33.765 31.700 0.046 0.000 1.094 40 G N 0.878 109.824 108.800 0.244 0.000 2.566 40 G HA2 -0.094 3.866 3.960 0.001 0.000 0.599 40 G HA3 -0.094 3.866 3.960 0.001 0.000 0.599 40 G C -1.036 174.049 174.900 0.308 0.000 1.292 40 G CA -0.881 44.372 45.100 0.254 0.000 0.922 40 G HN 0.667 nan 8.290 nan 0.000 0.514 41 K N -0.038 120.455 120.400 0.156 0.000 2.126 41 K HA 0.571 4.891 4.320 0.001 0.000 0.257 41 K C 0.164 176.738 176.600 -0.043 0.000 1.007 41 K CA 0.217 56.500 56.287 -0.006 0.000 0.928 41 K CB 0.986 33.435 32.500 -0.084 0.000 1.013 41 K HN 0.726 nan 8.250 nan 0.000 0.473 42 W N 0.343 121.477 121.300 -0.278 0.000 3.137 42 W HA 0.462 5.123 4.660 0.000 0.000 0.324 42 W C -1.435 174.926 176.519 -0.264 0.000 1.253 42 W CA -0.949 56.104 57.345 -0.487 0.000 1.183 42 W CB 0.455 29.297 29.460 -1.030 0.000 1.424 42 W HN 0.364 nan 8.180 nan 0.000 0.566 43 K N 1.170 121.592 120.400 0.037 0.000 2.281 43 K HA 0.587 4.908 4.320 0.001 0.000 0.242 43 K C -2.676 174.093 176.600 0.282 0.000 0.971 43 K CA -1.799 54.481 56.287 -0.012 0.000 0.834 43 K CB 2.189 34.670 32.500 -0.033 0.000 1.181 43 K HN -0.082 nan 8.250 nan 0.000 0.435 44 P HA 0.196 nan 4.420 nan 0.000 0.279 44 P C -1.309 176.071 177.300 0.132 0.000 1.239 44 P CA -0.363 62.891 63.100 0.257 0.000 0.789 44 P CB 0.818 32.631 31.700 0.188 0.000 0.933 45 K N 2.455 122.925 120.400 0.117 0.000 2.551 45 K HA 0.573 4.893 4.320 0.001 0.000 0.269 45 K C -1.517 175.135 176.600 0.087 0.000 0.949 45 K CA -0.657 55.681 56.287 0.085 0.000 0.849 45 K CB 1.554 34.103 32.500 0.082 0.000 1.411 45 K HN 0.379 nan 8.250 nan 0.000 0.432 46 M N 4.980 124.637 119.600 0.095 0.000 2.321 46 M HA 0.457 4.938 4.480 0.001 0.000 0.315 46 M C -0.391 176.044 176.300 0.226 0.000 1.052 46 M CA -0.975 54.413 55.300 0.146 0.000 0.936 46 M CB 1.567 34.228 32.600 0.102 0.000 1.639 46 M HN 0.527 nan 8.290 nan 0.000 0.433 47 I N -0.697 120.014 120.570 0.235 0.000 2.740 47 I HA 0.988 5.158 4.170 0.001 0.000 0.303 47 I C -0.090 176.058 176.117 0.051 0.000 1.044 47 I CA -0.821 60.579 61.300 0.167 0.000 1.064 47 I CB 2.037 40.074 38.000 0.061 0.000 1.249 47 I HN 0.659 nan 8.210 nan 0.000 0.433 48 G N 1.841 110.497 108.800 -0.239 0.000 2.461 48 G HA2 0.766 4.727 3.960 0.001 0.000 0.329 48 G HA3 0.766 4.727 3.960 0.001 0.000 0.329 48 G C -0.560 174.081 174.900 -0.432 0.000 1.170 48 G CA -0.512 44.073 45.100 -0.858 0.000 0.935 48 G HN 1.115 nan 8.290 nan 0.000 0.492 49 G N -0.867 107.673 108.800 -0.433 0.000 2.782 49 G HA2 0.409 4.370 3.960 0.001 0.000 0.304 49 G HA3 0.409 4.370 3.960 0.001 0.000 0.304 49 G C 0.423 175.205 174.900 -0.196 0.000 1.315 49 G CA -0.379 44.582 45.100 -0.231 0.000 0.791 49 G HN 0.525 nan 8.290 nan 0.000 0.519 50 I N 0.649 121.145 120.570 -0.123 0.000 2.264 50 I HA 0.053 4.224 4.170 0.001 0.000 0.248 50 I C 2.367 178.436 176.117 -0.080 0.000 1.111 50 I CA 2.372 63.617 61.300 -0.090 0.000 1.382 50 I CB -0.047 37.915 38.000 -0.063 0.000 1.060 50 I HN 0.516 nan 8.210 nan 0.000 0.418 51 G N -1.193 107.560 108.800 -0.078 0.000 3.233 51 G HA2 0.545 4.505 3.960 0.001 0.000 0.234 51 G HA3 0.545 4.505 3.960 0.001 0.000 0.234 51 G C 0.572 175.448 174.900 -0.041 0.000 1.137 51 G CA 0.388 45.459 45.100 -0.049 0.000 0.763 51 G HN 0.773 nan 8.290 nan 0.000 0.549 52 G N -0.585 108.154 108.800 -0.101 0.000 2.247 52 G HA2 0.198 4.158 3.960 0.001 0.000 0.229 52 G HA3 0.198 4.158 3.960 0.001 0.000 0.229 52 G C -1.337 173.432 174.900 -0.217 0.000 1.345 52 G CA -1.054 44.016 45.100 -0.051 0.000 1.100 52 G HN 0.177 nan 8.290 nan 0.000 0.473 53 F N 0.754 120.705 119.950 0.001 0.000 2.561 53 F HA 0.814 5.341 4.527 0.001 0.000 0.321 53 F C 0.718 176.519 175.800 0.002 0.000 1.065 53 F CA -0.668 57.334 58.000 0.003 0.000 0.934 53 F CB 2.155 41.158 39.000 0.005 0.000 1.215 53 F HN 0.629 nan 8.300 nan 0.000 0.471 54 I N -0.355 120.324 120.570 0.182 0.000 2.828 54 I HA 0.681 4.851 4.170 0.001 0.000 0.302 54 I C -1.228 174.953 176.117 0.107 0.000 1.101 54 I CA -1.257 60.107 61.300 0.106 0.000 1.031 54 I CB 2.103 40.131 38.000 0.047 0.000 1.231 54 I HN 0.318 nan 8.210 nan 0.000 0.427 55 K N 3.965 124.408 120.400 0.072 0.000 2.172 55 K HA 0.723 5.043 4.320 0.001 0.000 0.276 55 K C -0.789 175.830 176.600 0.032 0.000 1.013 55 K CA -0.391 55.933 56.287 0.060 0.000 0.913 55 K CB 1.422 33.952 32.500 0.050 0.000 1.055 55 K HN 0.688 nan 8.250 nan 0.000 0.461 56 V N 0.390 120.324 119.914 0.033 0.000 3.182 56 V HA 0.669 4.790 4.120 0.001 0.000 0.308 56 V C -1.031 175.050 176.094 -0.021 0.000 1.240 56 V CA -1.202 61.095 62.300 -0.005 0.000 1.063 56 V CB 1.958 33.793 31.823 0.020 0.000 1.076 56 V HN 0.709 nan 8.190 nan 0.000 0.446 57 R N 1.334 121.769 120.500 -0.109 0.000 2.346 57 R HA 0.514 4.854 4.340 0.001 0.000 0.311 57 R C -0.777 175.511 176.300 -0.020 0.000 0.983 57 R CA -0.474 55.512 56.100 -0.191 0.000 0.880 57 R CB 1.881 31.709 30.300 -0.786 0.000 1.100 57 R HN 0.888 nan 8.270 nan 0.000 0.453 58 Q N 3.252 123.080 119.800 0.047 0.000 2.340 58 Q HA 0.223 4.564 4.340 0.001 0.000 0.259 58 Q C -1.478 174.496 176.000 -0.042 0.000 0.964 58 Q CA -0.475 55.361 55.803 0.055 0.000 0.900 58 Q CB 0.808 29.591 28.738 0.075 0.000 1.228 58 Q HN 0.527 nan 8.270 nan 0.000 0.449 59 Y N 2.542 122.915 120.300 0.120 0.000 2.335 59 Y HA 0.305 4.855 4.550 0.001 0.000 0.338 59 Y C -0.093 175.853 175.900 0.077 0.000 0.977 59 Y CA -0.710 57.460 58.100 0.116 0.000 1.114 59 Y CB 1.432 39.944 38.460 0.086 0.000 1.182 59 Y HN 0.563 nan 8.280 nan 0.000 0.463 60 D N 2.577 123.088 120.400 0.186 0.000 2.268 60 D HA 0.165 4.805 4.640 0.001 0.000 0.249 60 D C -0.383 175.986 176.300 0.115 0.000 1.008 60 D CA -0.412 53.660 54.000 0.121 0.000 0.939 60 D CB 1.347 42.192 40.800 0.076 0.000 1.170 60 D HN 0.599 nan 8.370 nan 0.000 0.468 61 Q N -0.033 119.816 119.800 0.082 0.000 2.435 61 Q HA -0.173 4.168 4.340 0.001 0.000 0.312 61 Q C -0.458 175.583 176.000 0.068 0.000 1.333 61 Q CA 0.405 56.247 55.803 0.065 0.000 0.883 61 Q CB -0.940 27.831 28.738 0.055 0.000 1.170 61 Q HN 0.360 nan 8.270 nan 0.000 0.443 62 I N 1.155 121.767 120.570 0.070 0.000 2.353 62 I HA 0.241 4.411 4.170 0.001 0.000 0.293 62 I C 0.371 176.506 176.117 0.030 0.000 0.992 62 I CA -0.896 60.434 61.300 0.050 0.000 1.268 62 I CB 1.094 39.121 38.000 0.045 0.000 1.387 62 I HN 0.210 nan 8.210 nan 0.000 0.478 63 L N 8.367 129.601 121.223 0.018 0.000 2.331 63 L HA 0.483 4.823 4.340 0.001 0.000 0.278 63 L C -0.509 176.366 176.870 0.007 0.000 1.106 63 L CA 0.489 55.338 54.840 0.015 0.000 0.824 63 L CB 0.282 42.348 42.059 0.012 0.000 1.142 63 L HN 0.369 nan 8.230 nan 0.000 0.443 64 I N 4.332 124.910 120.570 0.013 0.000 2.619 64 I HA 0.359 4.530 4.170 0.001 0.000 0.292 64 I C -0.786 175.344 176.117 0.021 0.000 1.100 64 I CA -0.642 60.665 61.300 0.010 0.000 1.043 64 I CB 2.214 40.220 38.000 0.010 0.000 1.239 64 I HN 0.587 nan 8.210 nan 0.000 0.420 65 E N 6.606 126.818 120.200 0.021 0.000 2.102 65 E HA 0.484 4.834 4.350 0.001 0.000 0.263 65 E C -1.248 175.379 176.600 0.044 0.000 0.894 65 E CA -0.504 55.917 56.400 0.035 0.000 0.746 65 E CB 1.150 30.863 29.700 0.022 0.000 1.129 65 E HN 0.459 nan 8.360 nan 0.000 0.416 66 I N 4.505 125.116 120.570 0.067 0.000 2.297 66 I HA 0.097 4.267 4.170 0.001 0.000 0.291 66 I C 0.493 176.678 176.117 0.114 0.000 1.033 66 I CA -0.633 60.704 61.300 0.060 0.000 1.253 66 I CB 1.198 39.215 38.000 0.029 0.000 1.396 66 I HN 0.784 nan 8.210 nan 0.000 0.476 67 C N 5.889 125.242 119.300 0.089 0.000 4.056 67 C HA -0.216 4.244 4.460 0.001 0.000 0.298 67 C C 1.482 176.595 174.990 0.205 0.000 1.456 67 C CA 0.722 59.811 59.018 0.118 0.000 2.037 67 C CB -2.325 25.471 27.740 0.093 0.000 1.295 67 C HN 1.310 nan 8.230 nan 0.000 0.733 68 G N -0.280 108.599 108.800 0.131 0.000 2.175 68 G HA2 -0.181 3.779 3.960 0.001 0.000 0.244 68 G HA3 -0.181 3.779 3.960 0.001 0.000 0.244 68 G C -0.390 174.457 174.900 -0.088 0.000 0.982 68 G CA 0.561 45.675 45.100 0.024 0.000 0.641 68 G HN 1.115 nan 8.290 nan 0.000 0.527 69 H N 0.477 119.549 119.070 0.003 0.000 2.505 69 H HA 0.614 5.170 4.556 -0.000 0.000 0.338 69 H C 0.183 175.513 175.328 0.003 0.000 1.057 69 H CA -0.494 55.556 56.048 0.003 0.000 1.202 69 H CB 1.203 30.967 29.762 0.004 0.000 1.466 69 H HN 0.214 nan 8.280 nan 0.000 0.499 70 K N 1.792 122.244 120.400 0.087 0.000 2.174 70 K HA 0.774 5.095 4.320 0.001 0.000 0.275 70 K C -0.601 176.035 176.600 0.060 0.000 1.015 70 K CA -0.673 55.648 56.287 0.055 0.000 0.933 70 K CB 1.379 33.895 32.500 0.026 0.000 1.025 70 K HN 0.677 nan 8.250 nan 0.000 0.463 71 A N 2.994 125.841 122.820 0.045 0.000 2.574 71 A HA 0.632 4.952 4.320 0.001 0.000 0.297 71 A C -1.276 176.326 177.584 0.030 0.000 1.062 71 A CA -0.757 51.302 52.037 0.038 0.000 0.686 71 A CB 1.033 20.055 19.000 0.037 0.000 1.285 71 A HN 0.652 nan 8.150 nan 0.000 0.403 72 I N 1.291 121.878 120.570 0.029 0.000 2.436 72 I HA 0.705 4.876 4.170 0.001 0.000 0.289 72 I C 0.551 176.688 176.117 0.032 0.000 1.010 72 I CA -0.194 61.124 61.300 0.030 0.000 1.098 72 I CB 2.247 40.264 38.000 0.029 0.000 1.266 72 I HN 1.005 nan 8.210 nan 0.000 0.434 73 G N 3.233 112.055 108.800 0.038 0.000 2.489 73 G HA2 0.317 4.278 3.960 0.001 0.000 0.305 73 G HA3 0.317 4.278 3.960 0.001 0.000 0.305 73 G C -1.319 173.614 174.900 0.056 0.000 1.311 73 G CA -0.469 44.656 45.100 0.042 0.000 0.813 73 G HN 0.330 nan 8.290 nan 0.000 0.480 74 T N 0.309 114.898 114.554 0.059 0.000 2.832 74 T HA 0.526 4.876 4.350 0.001 0.000 0.296 74 T C -0.224 174.524 174.700 0.080 0.000 0.968 74 T CA 0.011 62.159 62.100 0.079 0.000 1.107 74 T CB 1.313 70.222 68.868 0.068 0.000 0.916 74 T HN 0.531 nan 8.240 nan 0.000 0.517 75 V N 4.864 124.848 119.914 0.117 0.000 2.588 75 V HA 0.469 4.589 4.120 0.001 0.000 0.304 75 V C -0.310 175.876 176.094 0.153 0.000 1.042 75 V CA -0.915 61.446 62.300 0.102 0.000 0.877 75 V CB 1.778 33.640 31.823 0.066 0.000 0.996 75 V HN 0.709 nan 8.190 nan 0.000 0.425 76 L N 4.708 125.993 121.223 0.103 0.000 2.322 76 L HA 0.759 5.099 4.340 0.001 0.000 0.279 76 L C -0.772 176.145 176.870 0.078 0.000 1.036 76 L CA -0.871 54.032 54.840 0.104 0.000 0.807 76 L CB 1.893 43.991 42.059 0.065 0.000 1.226 76 L HN 0.326 nan 8.230 nan 0.000 0.433 77 V N 1.547 121.509 119.914 0.080 0.000 2.531 77 V HA 0.935 5.055 4.120 0.001 0.000 0.301 77 V C 0.266 176.345 176.094 -0.025 0.000 1.034 77 V CA -0.240 62.073 62.300 0.020 0.000 0.865 77 V CB 1.354 33.193 31.823 0.028 0.000 0.995 77 V HN 1.023 nan 8.190 nan 0.000 0.424 78 G N 4.609 113.391 108.800 -0.030 0.000 2.428 78 G HA2 0.460 4.421 3.960 0.001 0.000 0.305 78 G HA3 0.460 4.421 3.960 0.001 0.000 0.305 78 G C -2.958 171.927 174.900 -0.026 0.000 1.260 78 G CA -0.413 44.666 45.100 -0.036 0.000 0.853 78 G HN 0.393 nan 8.290 nan 0.000 0.480 79 P HA 0.145 nan 4.420 nan 0.000 0.261 79 P C 0.364 177.657 177.300 -0.011 0.000 1.650 79 P CA 0.422 63.514 63.100 -0.013 0.000 0.846 79 P CB -0.394 31.302 31.700 -0.007 0.000 1.758 80 T N 1.122 115.668 114.554 -0.013 0.000 2.907 80 T HA 0.244 4.594 4.350 0.001 0.000 0.298 80 T C -1.526 173.165 174.700 -0.015 0.000 1.017 80 T CA -1.622 60.469 62.100 -0.014 0.000 1.118 80 T CB 0.675 69.534 68.868 -0.015 0.000 0.948 80 T HN -0.042 nan 8.240 nan 0.000 0.531 81 P HA 0.281 nan 4.420 nan 0.000 0.233 81 P C -0.458 176.833 177.300 -0.015 0.000 1.167 81 P CA 0.260 63.351 63.100 -0.015 0.000 0.770 81 P CB 0.285 31.976 31.700 -0.016 0.000 0.837 82 A N -1.071 121.740 122.820 -0.016 0.000 2.604 82 A HA 0.458 4.778 4.320 0.001 0.000 0.295 82 A C -1.213 176.362 177.584 -0.016 0.000 1.067 82 A CA -0.767 51.260 52.037 -0.015 0.000 0.683 82 A CB 0.686 19.676 19.000 -0.015 0.000 1.281 82 A HN -0.226 nan 8.150 nan 0.000 0.407 83 N N 0.888 119.579 118.700 -0.015 0.000 2.470 83 N HA 0.399 5.140 4.740 0.001 0.000 0.268 83 N C -0.879 174.623 175.510 -0.014 0.000 1.136 83 N CA 0.506 53.547 53.050 -0.015 0.000 0.961 83 N CB 0.640 39.118 38.487 -0.015 0.000 1.067 83 N HN 0.539 nan 8.380 nan 0.000 0.468 84 I N 2.991 123.554 120.570 -0.013 0.000 2.406 84 I HA 0.303 4.474 4.170 0.001 0.000 0.290 84 I C -0.213 175.898 176.117 -0.009 0.000 0.999 84 I CA -0.746 60.546 61.300 -0.013 0.000 1.124 84 I CB 1.721 39.712 38.000 -0.015 0.000 1.289 84 I HN 0.160 nan 8.210 nan 0.000 0.441 85 I N 5.507 126.071 120.570 -0.010 0.000 2.307 85 I HA 0.354 4.524 4.170 0.001 0.000 0.289 85 I C 0.842 176.954 176.117 -0.009 0.000 1.021 85 I CA 0.033 61.328 61.300 -0.008 0.000 1.224 85 I CB 0.598 38.592 38.000 -0.010 0.000 1.376 85 I HN 0.624 nan 8.210 nan 0.000 0.470 86 G N 5.632 114.429 108.800 -0.004 0.000 2.537 86 G HA2 0.347 4.307 3.960 0.001 0.000 0.297 86 G HA3 0.347 4.307 3.960 0.001 0.000 0.297 86 G C 0.888 175.786 174.900 -0.003 0.000 1.310 86 G CA -0.526 44.571 45.100 -0.005 0.000 1.027 86 G HN 0.574 nan 8.290 nan 0.000 0.505 87 R N 0.161 120.659 120.500 -0.003 0.000 2.200 87 R HA -0.134 4.206 4.340 0.001 0.000 0.234 87 R C 2.303 178.604 176.300 0.003 0.000 1.127 87 R CA 1.373 57.472 56.100 -0.001 0.000 0.989 87 R CB -0.126 30.174 30.300 -0.000 0.000 0.869 87 R HN 0.702 nan 8.270 nan 0.000 0.459 88 N N 0.989 119.694 118.700 0.008 0.000 2.289 88 N HA -0.176 4.564 4.740 0.001 0.000 0.184 88 N C 1.473 176.990 175.510 0.012 0.000 1.016 88 N CA 1.315 54.372 53.050 0.012 0.000 0.872 88 N CB -0.114 38.385 38.487 0.019 0.000 0.973 88 N HN 0.307 nan 8.380 nan 0.000 0.433 89 L N -0.228 121.000 121.223 0.008 0.000 2.500 89 L HA 0.230 4.570 4.340 0.001 0.000 0.219 89 L C 2.398 179.266 176.870 -0.003 0.000 1.057 89 L CA -0.019 54.825 54.840 0.007 0.000 0.854 89 L CB -0.117 41.947 42.059 0.008 0.000 1.078 89 L HN -0.034 nan 8.230 nan 0.000 0.480 90 L N 0.346 121.564 121.223 -0.010 0.000 2.079 90 L HA -0.203 4.138 4.340 0.001 0.000 0.210 90 L C 2.817 179.675 176.870 -0.020 0.000 1.081 90 L CA 2.054 56.881 54.840 -0.022 0.000 0.752 90 L CB -1.070 40.977 42.059 -0.020 0.000 0.896 90 L HN 0.458 nan 8.230 nan 0.000 0.433 91 T N -3.275 111.274 114.554 -0.008 0.000 2.788 91 T HA -0.247 4.103 4.350 0.001 0.000 0.268 91 T C 1.754 176.454 174.700 -0.000 0.000 1.044 91 T CA 1.081 63.178 62.100 -0.004 0.000 1.139 91 T CB -0.333 68.537 68.868 0.002 0.000 0.867 91 T HN 0.389 nan 8.240 nan 0.000 0.454 92 Q N 0.922 120.725 119.800 0.004 0.000 2.224 92 Q HA 0.092 4.432 4.340 0.001 0.000 0.203 92 Q C 2.261 178.273 176.000 0.020 0.000 0.970 92 Q CA 1.235 57.047 55.803 0.015 0.000 0.865 92 Q CB -0.406 28.345 28.738 0.021 0.000 0.922 92 Q HN 0.853 nan 8.270 nan 0.000 0.445 93 I N -4.217 116.348 120.570 -0.007 0.000 3.875 93 I HA 0.380 4.550 4.170 0.001 0.000 0.329 93 I C 0.730 176.805 176.117 -0.071 0.000 1.295 93 I CA 0.362 61.640 61.300 -0.036 0.000 1.129 93 I CB -0.009 37.912 38.000 -0.131 0.000 1.008 93 I HN 0.108 nan 8.210 nan 0.000 0.413 94 G N 1.680 110.462 108.800 -0.030 0.000 2.198 94 G HA2 -0.314 3.647 3.960 0.001 0.000 0.257 94 G HA3 -0.314 3.647 3.960 0.001 0.000 0.257 94 G C 0.209 175.083 174.900 -0.044 0.000 1.042 94 G CA 0.148 45.234 45.100 -0.024 0.000 0.791 94 G HN 0.620 nan 8.290 nan 0.000 0.502 95 C N 1.874 121.142 119.300 -0.055 0.000 2.585 95 C HA 0.800 5.260 4.460 0.001 0.000 0.406 95 C C 1.167 176.142 174.990 -0.025 0.000 1.312 95 C CA 0.735 59.722 59.018 -0.051 0.000 1.924 95 C CB -0.385 27.320 27.740 -0.058 0.000 2.578 95 C HN 1.121 nan 8.230 nan 0.000 0.580 96 T N 4.769 119.313 114.554 -0.017 0.000 2.906 96 T HA 0.618 4.969 4.350 0.001 0.000 0.295 96 T C -0.855 173.852 174.700 0.011 0.000 1.075 96 T CA -0.798 61.300 62.100 -0.003 0.000 1.005 96 T CB 1.030 69.895 68.868 -0.005 0.000 1.136 96 T HN 0.627 nan 8.240 nan 0.000 0.498 97 L N 1.829 123.069 121.223 0.030 0.000 2.322 97 L HA 0.632 4.972 4.340 0.001 0.000 0.279 97 L C -0.581 176.336 176.870 0.079 0.000 1.036 97 L CA -0.892 53.989 54.840 0.068 0.000 0.807 97 L CB 1.394 43.515 42.059 0.103 0.000 1.226 97 L HN 0.747 nan 8.230 nan 0.000 0.433 98 N N 2.695 121.462 118.700 0.112 0.000 2.287 98 N HA 0.743 5.484 4.740 0.001 0.000 0.289 98 N C -1.215 174.411 175.510 0.193 0.000 1.066 98 N CA -0.468 52.621 53.050 0.065 0.000 0.841 98 N CB 2.165 40.665 38.487 0.022 0.000 1.599 98 N HN 0.435 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.944 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.528 4.527 0.002 0.000 0.279 99 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 99 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574