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 2j9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIRIGGNLK EALLDTGADD TVIEEXNLPG XWKPKXIGGI DATA SEQUENCE GGFIKVRQYD QIPVEIXGHK AIGTVLVGPT PVNIIGRNLL TQIGXTLNF 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 0.000 177.300 177.300 0.000 0.000 1.155 1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 1 P CB 0.000 31.715 31.700 0.024 0.000 0.726 2 Q N 0.908 120.714 119.800 0.010 0.000 2.340 2 Q HA 0.724 5.062 4.340 -0.003 0.000 0.268 2 Q C -1.458 174.550 176.000 0.012 0.000 1.031 2 Q CA -0.607 55.201 55.803 0.007 0.000 0.804 2 Q CB 1.225 29.972 28.738 0.015 0.000 1.286 2 Q HN 0.396 nan 8.270 nan 0.000 0.448 3 I N 3.734 124.306 120.570 0.002 0.000 2.389 3 I HA 0.289 4.457 4.170 -0.003 0.000 0.288 3 I C 0.446 176.558 176.117 -0.009 0.000 0.999 3 I CA -0.717 60.586 61.300 0.006 0.000 1.129 3 I CB 1.894 39.892 38.000 -0.002 0.000 1.288 3 I HN 0.721 nan 8.210 nan 0.000 0.444 4 T N 3.506 118.064 114.554 0.007 0.000 2.788 4 T HA 0.484 4.832 4.350 -0.003 0.000 0.280 4 T C 0.432 175.080 174.700 -0.086 0.000 0.984 4 T CA -0.502 61.564 62.100 -0.057 0.000 0.972 4 T CB 1.266 70.138 68.868 0.006 0.000 1.039 4 T HN 0.501 nan 8.240 nan 0.000 0.530 5 L N -0.564 120.515 121.223 -0.240 0.000 3.122 5 L HA 0.333 4.671 4.340 -0.003 0.000 0.274 5 L C 1.209 177.991 176.870 -0.147 0.000 1.222 5 L CA -0.581 54.152 54.840 -0.179 0.000 1.028 5 L CB -0.126 41.811 42.059 -0.204 0.000 1.386 5 L HN 0.766 nan 8.230 nan 0.000 0.578 6 W N 1.947 123.238 121.300 -0.014 0.000 2.342 6 W HA -0.138 4.519 4.660 -0.004 0.000 0.297 6 W C 1.374 177.884 176.519 -0.014 0.000 1.213 6 W CA 0.638 57.975 57.345 -0.014 0.000 1.251 6 W CB 0.107 29.561 29.460 -0.010 0.000 1.136 6 W HN 0.126 nan 8.180 nan 0.000 0.526 7 K N -0.212 120.312 120.400 0.205 0.000 2.378 7 K HA 0.543 4.861 4.320 -0.003 0.000 0.244 7 K C -0.293 176.341 176.600 0.056 0.000 1.039 7 K CA -1.055 55.298 56.287 0.110 0.000 0.863 7 K CB 0.892 33.449 32.500 0.094 0.000 1.326 7 K HN -0.269 nan 8.250 nan 0.000 0.460 8 R N 1.253 121.773 120.500 0.034 0.000 2.585 8 R HA 0.043 4.381 4.340 -0.003 0.000 0.275 8 R C -1.886 174.421 176.300 0.013 0.000 1.018 8 R CA -1.053 55.055 56.100 0.013 0.000 1.072 8 R CB -0.099 30.206 30.300 0.007 0.000 0.953 8 R HN 0.475 nan 8.270 nan 0.000 0.419 9 P HA 0.067 nan 4.420 nan 0.000 0.231 9 P C -0.652 176.648 177.300 0.000 0.000 1.811 9 P CA 0.178 63.278 63.100 0.001 0.000 1.051 9 P CB 0.120 31.813 31.700 -0.012 0.000 1.951 10 L N 2.904 124.130 121.223 0.006 0.000 2.305 10 L HA 0.424 4.762 4.340 -0.003 0.000 0.281 10 L C 0.921 177.795 176.870 0.006 0.000 1.085 10 L CA -0.629 54.213 54.840 0.004 0.000 0.813 10 L CB 1.384 43.446 42.059 0.006 0.000 1.157 10 L HN 0.111 nan 8.230 nan 0.000 0.436 11 V N -0.390 119.526 119.914 0.004 0.000 3.130 11 V HA 0.572 4.690 4.120 -0.003 0.000 0.310 11 V C -0.057 176.041 176.094 0.007 0.000 1.158 11 V CA -0.710 61.594 62.300 0.007 0.000 1.029 11 V CB 1.948 33.775 31.823 0.007 0.000 1.057 11 V HN 0.622 nan 8.190 nan 0.000 0.436 12 T N 4.234 118.794 114.554 0.011 0.000 2.794 12 T HA 0.623 4.971 4.350 -0.003 0.000 0.296 12 T C 0.077 174.784 174.700 0.012 0.000 0.949 12 T CA 0.276 62.381 62.100 0.009 0.000 1.101 12 T CB 0.173 69.048 68.868 0.011 0.000 0.905 12 T HN 0.929 nan 8.240 nan 0.000 0.516 13 I N 0.306 120.879 120.570 0.005 0.000 3.023 13 I HA 0.807 4.975 4.170 -0.003 0.000 0.312 13 I C -0.373 175.745 176.117 0.001 0.000 1.056 13 I CA -1.600 59.704 61.300 0.006 0.000 1.033 13 I CB 2.152 40.153 38.000 0.000 0.000 1.233 13 I HN 0.376 nan 8.210 nan 0.000 0.462 14 R N 3.539 124.039 120.500 0.000 0.000 2.476 14 R HA 0.719 5.057 4.340 -0.003 0.000 0.305 14 R C -1.852 174.441 176.300 -0.012 0.000 0.965 14 R CA -0.626 55.470 56.100 -0.006 0.000 0.867 14 R CB 1.800 32.099 30.300 -0.002 0.000 1.176 14 R HN 0.890 nan 8.270 nan 0.000 0.447 15 I N 3.327 123.883 120.570 -0.023 0.000 2.534 15 I HA 0.375 4.543 4.170 -0.003 0.000 0.288 15 I C 0.393 176.484 176.117 -0.044 0.000 1.077 15 I CA 0.003 61.282 61.300 -0.035 0.000 1.051 15 I CB 1.920 39.892 38.000 -0.047 0.000 1.234 15 I HN 0.904 nan 8.210 nan 0.000 0.425 16 G N 4.805 113.578 108.800 -0.044 0.000 2.305 16 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.287 16 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.287 16 G C 1.031 175.915 174.900 -0.026 0.000 1.036 16 G CA 0.576 45.652 45.100 -0.039 0.000 0.887 16 G HN 2.008 nan 8.290 nan 0.000 0.505 17 G N -1.558 107.231 108.800 -0.018 0.000 2.205 17 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.261 17 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.261 17 G C 0.190 175.082 174.900 -0.013 0.000 0.980 17 G CA 0.577 45.669 45.100 -0.013 0.000 0.632 17 G HN 1.028 nan 8.290 nan 0.000 0.533 18 N N -0.019 118.670 118.700 -0.018 0.000 2.405 18 N HA 0.561 5.299 4.740 -0.003 0.000 0.299 18 N C -0.885 174.616 175.510 -0.015 0.000 1.075 18 N CA -0.758 52.281 53.050 -0.017 0.000 0.884 18 N CB 1.671 40.144 38.487 -0.023 0.000 1.194 18 N HN 0.024 nan 8.380 nan 0.000 0.491 19 L N 2.541 123.757 121.223 -0.011 0.000 2.305 19 L HA 0.327 4.665 4.340 -0.003 0.000 0.281 19 L C 0.202 177.066 176.870 -0.011 0.000 1.085 19 L CA 0.513 55.348 54.840 -0.009 0.000 0.813 19 L CB 0.330 42.386 42.059 -0.005 0.000 1.157 19 L HN 0.426 nan 8.230 nan 0.000 0.436 20 K N 2.418 122.812 120.400 -0.011 0.000 2.466 20 K HA 0.542 4.860 4.320 -0.003 0.000 0.260 20 K C -1.095 175.500 176.600 -0.008 0.000 1.011 20 K CA -1.055 55.224 56.287 -0.013 0.000 0.871 20 K CB 2.098 34.586 32.500 -0.019 0.000 1.404 20 K HN 0.268 nan 8.250 nan 0.000 0.450 21 E N 0.788 120.983 120.200 -0.009 0.000 2.191 21 E HA 0.597 4.945 4.350 -0.003 0.000 0.278 21 E C -1.134 175.461 176.600 -0.008 0.000 0.972 21 E CA -0.516 55.881 56.400 -0.006 0.000 0.804 21 E CB 1.930 31.628 29.700 -0.004 0.000 1.110 21 E HN 0.671 nan 8.360 nan 0.000 0.394 22 A N 2.492 125.308 122.820 -0.007 0.000 2.572 22 A HA 0.539 4.857 4.320 -0.003 0.000 0.295 22 A C -1.461 176.119 177.584 -0.008 0.000 1.072 22 A CA -0.730 51.302 52.037 -0.009 0.000 0.691 22 A CB 1.189 20.183 19.000 -0.010 0.000 1.291 22 A HN 0.436 nan 8.150 nan 0.000 0.404 23 L N 1.643 122.860 121.223 -0.011 0.000 2.290 23 L HA 0.518 4.856 4.340 -0.003 0.000 0.284 23 L C -0.612 176.250 176.870 -0.014 0.000 1.078 23 L CA -0.166 54.667 54.840 -0.012 0.000 0.815 23 L CB 0.553 42.603 42.059 -0.014 0.000 1.162 23 L HN 0.574 nan 8.230 nan 0.000 0.435 24 L N 5.086 126.300 121.223 -0.015 0.000 2.385 24 L HA 0.260 4.598 4.340 -0.003 0.000 0.281 24 L C -0.469 176.388 176.870 -0.021 0.000 1.106 24 L CA -0.029 54.800 54.840 -0.019 0.000 0.856 24 L CB 0.239 42.285 42.059 -0.022 0.000 1.186 24 L HN 0.592 nan 8.230 nan 0.000 0.453 25 D N 1.838 122.226 120.400 -0.020 0.000 2.454 25 D HA 0.111 4.749 4.640 -0.003 0.000 0.247 25 D C 1.153 177.441 176.300 -0.021 0.000 1.129 25 D CA -0.416 53.571 54.000 -0.023 0.000 0.877 25 D CB 1.460 42.246 40.800 -0.023 0.000 1.082 25 D HN 0.558 nan 8.370 nan 0.000 0.537 26 T N -0.216 114.325 114.554 -0.022 0.000 3.035 26 T HA 0.032 4.380 4.350 -0.003 0.000 0.268 26 T C 1.639 176.328 174.700 -0.018 0.000 1.109 26 T CA 0.629 62.719 62.100 -0.017 0.000 1.119 26 T CB 0.060 68.920 68.868 -0.014 0.000 0.900 26 T HN 0.302 nan 8.240 nan 0.000 0.503 27 G N 0.514 109.300 108.800 -0.024 0.000 3.088 27 G HA2 0.526 4.484 3.960 -0.003 0.000 0.212 27 G HA3 0.526 4.484 3.960 -0.003 0.000 0.212 27 G C 0.336 175.220 174.900 -0.027 0.000 1.173 27 G CA -0.019 45.065 45.100 -0.026 0.000 0.779 27 G HN 0.805 nan 8.290 nan 0.000 0.540 28 A N 0.255 123.061 122.820 -0.023 0.000 2.303 28 A HA 0.550 4.868 4.320 -0.003 0.000 0.320 28 A C 0.584 178.159 177.584 -0.014 0.000 1.192 28 A CA -0.516 51.507 52.037 -0.023 0.000 0.821 28 A CB 1.019 20.005 19.000 -0.023 0.000 1.188 28 A HN 0.031 nan 8.150 nan 0.000 0.492 29 D N 0.875 121.267 120.400 -0.013 0.000 2.144 29 D HA -0.035 4.603 4.640 -0.003 0.000 0.200 29 D C -0.016 176.285 176.300 0.003 0.000 0.978 29 D CA 1.592 55.591 54.000 -0.002 0.000 0.833 29 D CB 0.276 41.077 40.800 0.002 0.000 0.961 29 D HN 0.624 nan 8.370 nan 0.000 0.470 30 D N -0.870 119.531 120.400 0.001 0.000 2.493 30 D HA 0.278 4.916 4.640 -0.003 0.000 0.239 30 D C -0.437 175.865 176.300 0.004 0.000 1.049 30 D CA -0.374 53.632 54.000 0.009 0.000 1.008 30 D CB 1.624 42.433 40.800 0.015 0.000 1.398 30 D HN -0.285 nan 8.370 nan 0.000 0.513 31 T N 0.526 115.086 114.554 0.011 0.000 2.767 31 T HA 0.470 4.818 4.350 -0.003 0.000 0.284 31 T C -0.250 174.455 174.700 0.007 0.000 0.973 31 T CA -0.490 61.614 62.100 0.006 0.000 0.996 31 T CB 0.920 69.794 68.868 0.010 0.000 0.927 31 T HN 0.043 nan 8.240 nan 0.000 0.456 32 V N 5.590 125.502 119.914 -0.003 0.000 2.443 32 V HA 0.564 4.682 4.120 -0.003 0.000 0.293 32 V C -0.404 175.680 176.094 -0.016 0.000 1.021 32 V CA -0.765 61.531 62.300 -0.007 0.000 0.848 32 V CB 1.294 33.109 31.823 -0.013 0.000 0.998 32 V HN 0.802 nan 8.190 nan 0.000 0.424 33 I N 2.952 123.509 120.570 -0.020 0.000 2.647 33 I HA 0.430 4.598 4.170 -0.003 0.000 0.295 33 I C 0.003 176.095 176.117 -0.041 0.000 1.078 33 I CA -0.563 60.717 61.300 -0.033 0.000 1.048 33 I CB 2.746 40.722 38.000 -0.040 0.000 1.239 33 I HN 0.651 nan 8.210 nan 0.000 0.421 34 E N 5.976 126.151 120.200 -0.040 0.000 1.893 34 E HA 0.211 4.559 4.350 -0.003 0.000 0.269 34 E C -0.650 175.915 176.600 -0.058 0.000 1.129 34 E CA 0.026 56.398 56.400 -0.046 0.000 0.904 34 E CB 0.672 30.350 29.700 -0.036 0.000 1.077 34 E HN 0.572 nan 8.360 nan 0.000 0.407 38 L N 1.126 122.283 121.223 -0.109 0.000 2.426 38 L HA 0.507 4.845 4.340 -0.003 0.000 0.271 38 L C -1.261 175.636 176.870 0.047 0.000 1.169 38 L CA -1.376 53.384 54.840 -0.132 0.000 0.836 38 L CB 0.425 42.220 42.059 -0.440 0.000 1.112 38 L HN 0.371 nan 8.230 nan 0.000 0.465 39 P HA 0.462 nan 4.420 nan 0.000 0.274 39 P C -0.030 177.417 177.300 0.245 0.000 1.256 39 P CA 0.033 63.220 63.100 0.145 0.000 0.795 39 P CB 1.244 32.994 31.700 0.084 0.000 1.038 43 K N 1.110 121.588 120.400 0.130 0.000 2.435 43 K HA 0.671 4.989 4.320 -0.003 0.000 0.251 43 K C -2.863 173.925 176.600 0.313 0.000 0.954 43 K CA -1.849 54.483 56.287 0.076 0.000 0.820 43 K CB 2.881 35.378 32.500 -0.006 0.000 1.292 43 K HN -0.025 nan 8.250 nan 0.000 0.436 44 P HA 0.128 nan 4.420 nan 0.000 0.271 44 P C -1.200 176.185 177.300 0.142 0.000 1.216 44 P CA -0.147 63.115 63.100 0.269 0.000 0.776 44 P CB 1.075 32.905 31.700 0.215 0.000 0.881 48 G N 1.017 109.381 108.800 -0.727 0.000 2.537 48 G HA2 0.930 4.888 3.960 -0.003 0.000 0.308 48 G HA3 0.930 4.888 3.960 -0.003 0.000 0.308 48 G C -0.623 173.951 174.900 -0.543 0.000 1.237 48 G CA -0.446 43.923 45.100 -1.219 0.000 0.968 48 G HN 1.403 nan 8.290 nan 0.000 0.481 49 G N -0.958 107.586 108.800 -0.427 0.000 2.512 49 G HA2 0.308 4.266 3.960 -0.003 0.000 0.186 49 G HA3 0.308 4.266 3.960 -0.003 0.000 0.186 49 G C 0.498 175.305 174.900 -0.155 0.000 1.189 49 G CA 0.041 45.005 45.100 -0.227 0.000 0.994 49 G HN 0.804 nan 8.290 nan 0.000 0.506 50 I N 1.373 121.884 120.570 -0.099 0.000 2.657 50 I HA 0.155 4.323 4.170 -0.003 0.000 0.261 50 I C 2.077 178.163 176.117 -0.050 0.000 1.212 50 I CA 2.446 63.708 61.300 -0.063 0.000 1.453 50 I CB -0.030 37.943 38.000 -0.046 0.000 1.092 50 I HN 1.555 nan 8.210 nan 0.000 0.452 51 G N -0.393 108.386 108.800 -0.035 0.000 2.176 51 G HA2 -0.123 3.835 3.960 -0.003 0.000 0.253 51 G HA3 -0.123 3.835 3.960 -0.003 0.000 0.253 51 G C 0.907 175.804 174.900 -0.005 0.000 0.979 51 G CA -0.061 45.029 45.100 -0.017 0.000 0.641 51 G HN 1.346 nan 8.290 nan 0.000 0.530 52 G N -1.332 107.450 108.800 -0.029 0.000 2.416 52 G HA2 0.284 4.242 3.960 -0.003 0.000 0.203 52 G HA3 0.284 4.242 3.960 -0.003 0.000 0.203 52 G C -0.343 174.509 174.900 -0.079 0.000 1.227 52 G CA -0.116 45.006 45.100 0.036 0.000 1.041 52 G HN 1.149 nan 8.290 nan 0.000 0.546 53 F N 0.964 120.915 119.950 0.002 0.000 2.432 53 F HA 0.806 5.330 4.527 -0.005 0.000 0.329 53 F C 1.096 176.897 175.800 0.002 0.000 1.076 53 F CA -0.147 57.855 58.000 0.003 0.000 1.018 53 F CB 1.699 40.702 39.000 0.005 0.000 1.201 53 F HN 0.657 nan 8.300 nan 0.000 0.489 54 I N -1.157 119.507 120.570 0.156 0.000 2.934 54 I HA 0.564 4.732 4.170 -0.003 0.000 0.306 54 I C -1.286 174.896 176.117 0.108 0.000 1.110 54 I CA -1.209 60.148 61.300 0.096 0.000 1.019 54 I CB 2.246 40.266 38.000 0.033 0.000 1.227 54 I HN 0.388 nan 8.210 nan 0.000 0.434 55 K N 3.594 124.037 120.400 0.071 0.000 2.249 55 K HA 0.577 4.895 4.320 -0.003 0.000 0.280 55 K C -0.527 176.086 176.600 0.021 0.000 1.033 55 K CA -0.562 55.759 56.287 0.057 0.000 0.946 55 K CB 1.755 34.281 32.500 0.044 0.000 1.005 55 K HN 0.589 nan 8.250 nan 0.000 0.469 56 V N -0.391 119.535 119.914 0.020 0.000 3.130 56 V HA 0.546 4.665 4.120 -0.003 0.000 0.310 56 V C -0.842 175.221 176.094 -0.051 0.000 1.158 56 V CA -1.395 60.891 62.300 -0.023 0.000 1.029 56 V CB 1.940 33.768 31.823 0.008 0.000 1.057 56 V HN 0.682 nan 8.190 nan 0.000 0.436 57 R N 1.658 122.061 120.500 -0.160 0.000 2.265 57 R HA 0.474 4.812 4.340 -0.003 0.000 0.319 57 R C -0.617 175.664 176.300 -0.031 0.000 1.006 57 R CA -0.423 55.524 56.100 -0.256 0.000 0.880 57 R CB 1.693 31.477 30.300 -0.860 0.000 1.077 57 R HN 0.890 nan 8.270 nan 0.000 0.454 58 Q N 3.453 123.284 119.800 0.051 0.000 2.331 58 Q HA 0.192 4.530 4.340 -0.003 0.000 0.257 58 Q C -1.442 174.569 176.000 0.019 0.000 0.957 58 Q CA -0.410 55.441 55.803 0.081 0.000 0.923 58 Q CB 0.677 29.468 28.738 0.088 0.000 1.212 58 Q HN 0.502 nan 8.270 nan 0.000 0.443 59 Y N 2.415 122.783 120.300 0.113 0.000 2.352 59 Y HA 0.321 4.867 4.550 -0.007 0.000 0.339 59 Y C -0.238 175.707 175.900 0.076 0.000 0.992 59 Y CA -0.760 57.409 58.100 0.115 0.000 1.100 59 Y CB 1.525 40.035 38.460 0.083 0.000 1.192 59 Y HN 0.590 nan 8.280 nan 0.000 0.458 60 D N 2.431 122.948 120.400 0.196 0.000 2.268 60 D HA 0.190 4.828 4.640 -0.003 0.000 0.249 60 D C -0.289 176.080 176.300 0.115 0.000 1.008 60 D CA -0.239 53.836 54.000 0.125 0.000 0.939 60 D CB 1.218 42.068 40.800 0.083 0.000 1.170 60 D HN 0.456 nan 8.370 nan 0.000 0.468 61 Q N 0.190 120.038 119.800 0.081 0.000 2.451 61 Q HA -0.162 4.176 4.340 -0.003 0.000 0.305 61 Q C -0.609 175.428 176.000 0.062 0.000 1.345 61 Q CA 0.629 56.469 55.803 0.062 0.000 0.854 61 Q CB -1.120 27.651 28.738 0.054 0.000 1.162 61 Q HN 0.410 nan 8.270 nan 0.000 0.440 62 I N 1.136 121.743 120.570 0.062 0.000 2.331 62 I HA 0.274 4.442 4.170 -0.003 0.000 0.292 62 I C -1.847 174.284 176.117 0.023 0.000 0.998 62 I CA -2.435 58.889 61.300 0.039 0.000 1.267 62 I CB 0.804 38.821 38.000 0.027 0.000 1.386 62 I HN -0.142 nan 8.210 nan 0.000 0.476 63 P HA 0.175 nan 4.420 nan 0.000 0.271 63 P C -0.757 176.546 177.300 0.004 0.000 1.220 63 P CA -0.025 63.081 63.100 0.011 0.000 0.768 63 P CB 0.715 32.420 31.700 0.009 0.000 0.848 64 V N 3.141 123.061 119.914 0.010 0.000 2.488 64 V HA 0.280 4.398 4.120 -0.003 0.000 0.293 64 V C -0.063 176.042 176.094 0.018 0.000 1.027 64 V CA -0.561 61.744 62.300 0.007 0.000 0.862 64 V CB 1.611 33.438 31.823 0.006 0.000 1.008 64 V HN 0.471 nan 8.190 nan 0.000 0.428 65 E N 4.275 124.486 120.200 0.018 0.000 2.175 65 E HA 0.713 5.061 4.350 -0.003 0.000 0.278 65 E C -1.128 175.495 176.600 0.038 0.000 0.969 65 E CA -0.388 56.031 56.400 0.031 0.000 0.796 65 E CB 1.441 31.154 29.700 0.022 0.000 1.104 65 E HN 0.633 nan 8.360 nan 0.000 0.395 69 H N 1.610 120.681 119.070 0.002 0.000 2.519 69 H HA 0.325 4.879 4.556 -0.004 0.000 0.316 69 H C -0.287 175.042 175.328 0.002 0.000 1.065 69 H CA -0.156 55.893 56.048 0.002 0.000 1.264 69 H CB 1.436 31.200 29.762 0.003 0.000 1.413 69 H HN 0.057 nan 8.280 nan 0.000 0.465 70 K N 1.943 122.385 120.400 0.070 0.000 2.218 70 K HA 0.564 4.882 4.320 -0.003 0.000 0.276 70 K C -0.347 176.286 176.600 0.055 0.000 1.022 70 K CA -0.426 55.889 56.287 0.046 0.000 0.946 70 K CB 1.362 33.873 32.500 0.018 0.000 1.000 70 K HN 0.588 nan 8.250 nan 0.000 0.468 71 A N 2.896 125.741 122.820 0.041 0.000 2.532 71 A HA 0.817 5.135 4.320 -0.003 0.000 0.290 71 A C -1.473 176.127 177.584 0.027 0.000 1.143 71 A CA -0.810 51.248 52.037 0.035 0.000 0.728 71 A CB 1.333 20.353 19.000 0.033 0.000 1.317 71 A HN 0.772 nan 8.150 nan 0.000 0.414 72 I N -0.097 120.489 120.570 0.026 0.000 2.649 72 I HA 0.652 4.820 4.170 -0.003 0.000 0.289 72 I C -0.170 175.965 176.117 0.030 0.000 1.222 72 I CA 0.520 61.836 61.300 0.026 0.000 1.046 72 I CB 1.715 39.730 38.000 0.025 0.000 1.272 72 I HN 1.381 nan 8.210 nan 0.000 0.425 73 G N 3.808 112.630 108.800 0.035 0.000 2.364 73 G HA2 0.251 4.210 3.960 -0.003 0.000 0.286 73 G HA3 0.251 4.210 3.960 -0.003 0.000 0.286 73 G C -1.309 173.624 174.900 0.055 0.000 1.241 73 G CA -0.466 44.658 45.100 0.041 0.000 0.887 73 G HN 0.437 nan 8.290 nan 0.000 0.484 74 T N 0.505 115.093 114.554 0.057 0.000 2.832 74 T HA 0.540 4.888 4.350 -0.003 0.000 0.296 74 T C -0.271 174.473 174.700 0.074 0.000 0.968 74 T CA 0.009 62.155 62.100 0.077 0.000 1.107 74 T CB 1.331 70.240 68.868 0.068 0.000 0.916 74 T HN 0.579 nan 8.240 nan 0.000 0.517 75 V N 5.096 125.074 119.914 0.106 0.000 2.588 75 V HA 0.450 4.568 4.120 -0.003 0.000 0.304 75 V C -0.296 175.883 176.094 0.140 0.000 1.042 75 V CA -0.905 61.447 62.300 0.086 0.000 0.877 75 V CB 1.698 33.544 31.823 0.039 0.000 0.996 75 V HN 0.715 nan 8.190 nan 0.000 0.425 76 L N 4.983 126.260 121.223 0.089 0.000 2.295 76 L HA 0.663 5.001 4.340 -0.003 0.000 0.285 76 L C -0.605 176.298 176.870 0.056 0.000 1.035 76 L CA -0.776 54.117 54.840 0.088 0.000 0.806 76 L CB 1.801 43.891 42.059 0.052 0.000 1.214 76 L HN 0.326 nan 8.230 nan 0.000 0.426 77 V N 2.274 122.225 119.914 0.062 0.000 2.417 77 V HA 0.913 5.032 4.120 -0.003 0.000 0.291 77 V C 0.396 176.462 176.094 -0.047 0.000 1.024 77 V CA -0.202 62.097 62.300 -0.001 0.000 0.861 77 V CB 1.370 33.203 31.823 0.016 0.000 0.985 77 V HN 0.989 nan 8.190 nan 0.000 0.436 78 G N 5.378 114.150 108.800 -0.046 0.000 2.495 78 G HA2 0.542 4.500 3.960 -0.003 0.000 0.294 78 G HA3 0.542 4.500 3.960 -0.003 0.000 0.294 78 G C -3.394 171.484 174.900 -0.038 0.000 1.397 78 G CA -0.813 44.258 45.100 -0.049 0.000 0.790 78 G HN 0.418 nan 8.290 nan 0.000 0.486 79 P HA 0.322 nan 4.420 nan 0.000 0.274 79 P C -0.454 176.833 177.300 -0.022 0.000 1.291 79 P CA 0.359 63.444 63.100 -0.025 0.000 0.815 79 P CB 1.073 32.762 31.700 -0.019 0.000 0.897 80 T N 3.623 118.163 114.554 -0.024 0.000 2.900 80 T HA 0.498 4.846 4.350 -0.003 0.000 0.295 80 T C -1.774 172.913 174.700 -0.021 0.000 1.044 80 T CA -2.147 59.939 62.100 -0.023 0.000 0.995 80 T CB 1.488 70.341 68.868 -0.025 0.000 1.072 80 T HN 0.074 nan 8.240 nan 0.000 0.473 81 P HA 0.173 nan 4.420 nan 0.000 0.229 81 P C 0.143 177.433 177.300 -0.016 0.000 1.160 81 P CA 0.326 63.417 63.100 -0.016 0.000 0.777 81 P CB 0.333 32.024 31.700 -0.015 0.000 0.814 82 V N 0.604 120.507 119.914 -0.018 0.000 2.808 82 V HA 0.334 4.452 4.120 -0.003 0.000 0.308 82 V C -1.108 174.974 176.094 -0.019 0.000 1.099 82 V CA -1.081 61.209 62.300 -0.017 0.000 0.920 82 V CB 2.021 33.834 31.823 -0.015 0.000 1.014 82 V HN -0.129 nan 8.190 nan 0.000 0.425 83 N N 5.298 123.987 118.700 -0.019 0.000 2.492 83 N HA 0.413 5.151 4.740 -0.003 0.000 0.260 83 N C -0.742 174.758 175.510 -0.018 0.000 1.215 83 N CA 0.380 53.418 53.050 -0.020 0.000 0.923 83 N CB 1.078 39.553 38.487 -0.020 0.000 1.092 83 N HN 0.583 nan 8.380 nan 0.000 0.448 84 I N 2.588 123.147 120.570 -0.018 0.000 2.466 84 I HA 0.277 4.445 4.170 -0.003 0.000 0.289 84 I C -0.386 175.723 176.117 -0.013 0.000 1.026 84 I CA -0.620 60.670 61.300 -0.017 0.000 1.078 84 I CB 1.770 39.758 38.000 -0.020 0.000 1.249 84 I HN 0.170 nan 8.210 nan 0.000 0.429 85 I N 5.385 125.948 120.570 -0.012 0.000 2.297 85 I HA 0.412 4.580 4.170 -0.003 0.000 0.291 85 I C 0.852 176.963 176.117 -0.010 0.000 1.033 85 I CA 0.039 61.333 61.300 -0.009 0.000 1.253 85 I CB 0.538 38.532 38.000 -0.009 0.000 1.396 85 I HN 0.661 nan 8.210 nan 0.000 0.476 86 G N 5.745 114.541 108.800 -0.007 0.000 2.557 86 G HA2 0.398 4.356 3.960 -0.003 0.000 0.302 86 G HA3 0.398 4.356 3.960 -0.003 0.000 0.302 86 G C 0.827 175.725 174.900 -0.004 0.000 1.311 86 G CA -0.530 44.566 45.100 -0.007 0.000 1.030 86 G HN 0.557 nan 8.290 nan 0.000 0.509 87 R N 0.126 120.624 120.500 -0.003 0.000 2.189 87 R HA -0.108 4.230 4.340 -0.003 0.000 0.223 87 R C 2.350 178.652 176.300 0.003 0.000 1.092 87 R CA 1.233 57.333 56.100 -0.001 0.000 0.989 87 R CB -0.119 30.181 30.300 -0.000 0.000 0.876 87 R HN 0.692 nan 8.270 nan 0.000 0.457 88 N N 1.256 119.961 118.700 0.007 0.000 2.205 88 N HA -0.191 4.547 4.740 -0.003 0.000 0.186 88 N C 1.523 177.041 175.510 0.013 0.000 1.015 88 N CA 1.443 54.500 53.050 0.013 0.000 0.862 88 N CB -0.220 38.278 38.487 0.018 0.000 0.986 88 N HN 0.296 nan 8.380 nan 0.000 0.429 89 L N -0.207 121.022 121.223 0.010 0.000 2.357 89 L HA 0.210 4.548 4.340 -0.003 0.000 0.211 89 L C 2.465 179.337 176.870 0.003 0.000 1.075 89 L CA 0.025 54.871 54.840 0.010 0.000 0.830 89 L CB -0.206 41.859 42.059 0.011 0.000 0.996 89 L HN -0.022 nan 8.230 nan 0.000 0.467 90 L N 0.321 121.541 121.223 -0.004 0.000 2.079 90 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 90 L C 2.816 179.678 176.870 -0.014 0.000 1.081 90 L CA 1.978 56.809 54.840 -0.015 0.000 0.752 90 L CB -1.043 41.006 42.059 -0.017 0.000 0.896 90 L HN 0.452 nan 8.230 nan 0.000 0.433 91 T N -3.385 111.166 114.554 -0.004 0.000 2.833 91 T HA -0.229 4.119 4.350 -0.003 0.000 0.269 91 T C 1.730 176.432 174.700 0.004 0.000 1.054 91 T CA 1.024 63.124 62.100 -0.001 0.000 1.135 91 T CB -0.304 68.566 68.868 0.003 0.000 0.869 91 T HN 0.408 nan 8.240 nan 0.000 0.466 92 Q N 0.948 120.753 119.800 0.009 0.000 2.224 92 Q HA 0.117 4.455 4.340 -0.003 0.000 0.203 92 Q C 2.250 178.267 176.000 0.029 0.000 0.970 92 Q CA 1.205 57.020 55.803 0.020 0.000 0.865 92 Q CB -0.437 28.315 28.738 0.025 0.000 0.922 92 Q HN 0.858 nan 8.270 nan 0.000 0.445 93 I N -3.756 116.821 120.570 0.012 0.000 3.928 93 I HA 0.380 4.548 4.170 -0.003 0.000 0.335 93 I C 0.721 176.814 176.117 -0.041 0.000 1.325 93 I CA 0.045 61.346 61.300 0.002 0.000 1.107 93 I CB -0.146 37.825 38.000 -0.049 0.000 1.014 93 I HN 0.058 nan 8.210 nan 0.000 0.400 97 L N 1.913 123.150 121.223 0.024 0.000 2.334 97 L HA 0.623 4.961 4.340 -0.003 0.000 0.277 97 L C 0.149 177.066 176.870 0.077 0.000 1.075 97 L CA -0.779 54.099 54.840 0.064 0.000 0.804 97 L CB 0.849 42.973 42.059 0.108 0.000 1.174 97 L HN 0.642 nan 8.230 nan 0.000 0.438 98 N N 3.303 122.071 118.700 0.113 0.000 2.287 98 N HA 0.639 5.377 4.740 -0.003 0.000 0.289 98 N C -1.273 174.358 175.510 0.202 0.000 1.066 98 N CA -0.318 52.771 53.050 0.065 0.000 0.841 98 N CB 2.885 41.382 38.487 0.016 0.000 1.599 98 N HN 0.414 nan 8.380 nan 0.000 0.476 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.971 39.000 -0.049 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574