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 1zp8_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL 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 0.000 177.306 177.300 0.011 0.000 1.155 1 P CA 0.000 63.113 63.100 0.021 0.000 0.800 1 P CB 0.000 31.714 31.700 0.023 0.000 0.726 2 Q N 0.977 120.789 119.800 0.020 0.000 2.245 2 Q HA 0.706 5.046 4.340 -0.001 0.000 0.256 2 Q C -0.938 175.079 176.000 0.028 0.000 0.942 2 Q CA -0.856 54.960 55.803 0.022 0.000 0.896 2 Q CB 1.464 30.220 28.738 0.030 0.000 1.272 2 Q HN 0.552 nan 8.270 nan 0.000 0.442 3 I N 2.364 122.948 120.570 0.024 0.000 2.498 3 I HA 0.482 4.651 4.170 -0.001 0.000 0.290 3 I C -0.553 175.587 176.117 0.039 0.000 1.032 3 I CA -0.540 60.781 61.300 0.035 0.000 1.073 3 I CB 2.148 40.160 38.000 0.021 0.000 1.251 3 I HN 0.849 nan 8.210 nan 0.000 0.426 4 T N 4.085 118.685 114.554 0.076 0.000 2.847 4 T HA 0.442 4.792 4.350 -0.001 0.000 0.279 4 T C 0.515 175.226 174.700 0.018 0.000 0.984 4 T CA -0.701 61.445 62.100 0.076 0.000 0.988 4 T CB 1.548 70.568 68.868 0.254 0.000 1.040 4 T HN 0.663 nan 8.240 nan 0.000 0.528 5 L N -0.384 120.750 121.223 -0.147 0.000 2.910 5 L HA 0.323 4.662 4.340 -0.001 0.000 0.252 5 L C 0.993 177.759 176.870 -0.173 0.000 1.195 5 L CA -0.549 54.194 54.840 -0.161 0.000 1.003 5 L CB -0.189 41.741 42.059 -0.215 0.000 1.328 5 L HN 0.757 nan 8.230 nan 0.000 0.540 6 W N 0.796 122.093 121.300 -0.004 0.000 2.421 6 W HA -0.051 4.608 4.660 -0.001 0.000 0.270 6 W C 1.104 177.620 176.519 -0.005 0.000 1.233 6 W CA 0.375 57.717 57.345 -0.005 0.000 1.226 6 W CB 0.024 29.482 29.460 -0.003 0.000 1.121 6 W HN -0.067 nan 8.180 nan 0.000 0.579 7 K N 0.141 120.648 120.400 0.177 0.000 2.395 7 K HA 0.377 4.696 4.320 -0.001 0.000 0.245 7 K C -0.077 176.553 176.600 0.049 0.000 1.017 7 K CA -1.235 55.113 56.287 0.102 0.000 0.852 7 K CB 0.993 33.544 32.500 0.086 0.000 1.311 7 K HN -0.239 nan 8.250 nan 0.000 0.452 8 R N 2.101 122.620 120.500 0.031 0.000 2.538 8 R HA 0.028 4.368 4.340 -0.001 0.000 0.282 8 R C -1.883 174.425 176.300 0.014 0.000 1.009 8 R CA -0.949 55.159 56.100 0.013 0.000 1.063 8 R CB -0.221 30.084 30.300 0.010 0.000 0.945 8 R HN 0.251 nan 8.270 nan 0.000 0.414 9 P HA 0.099 nan 4.420 nan 0.000 0.231 9 P C -0.712 176.589 177.300 0.002 0.000 1.811 9 P CA 0.127 63.229 63.100 0.003 0.000 1.051 9 P CB 0.069 31.764 31.700 -0.007 0.000 1.951 10 L N 2.777 124.004 121.223 0.007 0.000 2.312 10 L HA 0.561 4.901 4.340 -0.001 0.000 0.281 10 L C 0.840 177.714 176.870 0.006 0.000 1.070 10 L CA -0.928 53.915 54.840 0.005 0.000 0.805 10 L CB 1.572 43.635 42.059 0.007 0.000 1.174 10 L HN 0.088 nan 8.230 nan 0.000 0.434 11 V N -1.030 118.886 119.914 0.003 0.000 3.102 11 V HA 0.579 4.699 4.120 -0.001 0.000 0.312 11 V C -0.148 175.950 176.094 0.006 0.000 1.135 11 V CA -0.648 61.654 62.300 0.005 0.000 1.022 11 V CB 1.851 33.674 31.823 -0.000 0.000 1.056 11 V HN 0.630 nan 8.190 nan 0.000 0.436 12 T N 4.346 118.906 114.554 0.010 0.000 2.780 12 T HA 0.656 5.006 4.350 -0.001 0.000 0.294 12 T C -0.062 174.645 174.700 0.012 0.000 0.949 12 T CA 0.014 62.120 62.100 0.010 0.000 1.074 12 T CB 0.157 69.033 68.868 0.012 0.000 0.910 12 T HN 0.872 nan 8.240 nan 0.000 0.501 13 I N 0.269 120.843 120.570 0.007 0.000 2.892 13 I HA 0.710 4.880 4.170 -0.001 0.000 0.306 13 I C -0.728 175.391 176.117 0.004 0.000 1.078 13 I CA -1.222 60.083 61.300 0.009 0.000 1.032 13 I CB 2.336 40.339 38.000 0.005 0.000 1.229 13 I HN 0.340 nan 8.210 nan 0.000 0.435 14 K N 5.332 125.736 120.400 0.005 0.000 2.323 14 K HA 0.682 5.002 4.320 -0.001 0.000 0.259 14 K C -1.790 174.806 176.600 -0.006 0.000 0.947 14 K CA -0.705 55.582 56.287 -0.001 0.000 0.819 14 K CB 2.201 34.702 32.500 0.002 0.000 1.109 14 K HN 0.828 nan 8.250 nan 0.000 0.429 15 I N 2.095 122.655 120.570 -0.017 0.000 2.680 15 I HA 0.290 4.460 4.170 -0.001 0.000 0.291 15 I C 0.161 176.253 176.117 -0.040 0.000 1.244 15 I CA 0.109 61.393 61.300 -0.027 0.000 1.042 15 I CB 1.792 39.772 38.000 -0.034 0.000 1.277 15 I HN 0.866 nan 8.210 nan 0.000 0.423 16 G N 4.618 113.392 108.800 -0.043 0.000 2.249 16 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.273 16 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.273 16 G C 1.049 175.930 174.900 -0.032 0.000 1.036 16 G CA 0.497 45.568 45.100 -0.048 0.000 0.824 16 G HN 2.150 nan 8.290 nan 0.000 0.504 17 G N -2.004 106.783 108.800 -0.021 0.000 2.175 17 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.265 17 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.265 17 G C 0.250 175.140 174.900 -0.016 0.000 0.979 17 G CA 1.413 46.504 45.100 -0.015 0.000 0.663 17 G HN 1.211 nan 8.290 nan 0.000 0.533 18 Q N -0.807 118.981 119.800 -0.020 0.000 2.306 18 Q HA 0.729 5.069 4.340 -0.001 0.000 0.265 18 Q C 0.071 176.062 176.000 -0.015 0.000 1.022 18 Q CA -0.823 54.969 55.803 -0.019 0.000 0.853 18 Q CB 1.823 30.545 28.738 -0.025 0.000 1.327 18 Q HN 0.330 nan 8.270 nan 0.000 0.449 19 L N 1.930 123.147 121.223 -0.011 0.000 2.289 19 L HA 0.570 4.910 4.340 -0.001 0.000 0.285 19 L C -0.243 176.622 176.870 -0.009 0.000 1.049 19 L CA -0.395 54.441 54.840 -0.008 0.000 0.804 19 L CB 0.832 42.889 42.059 -0.004 0.000 1.195 19 L HN 0.449 nan 8.230 nan 0.000 0.428 20 K N 1.846 122.241 120.400 -0.007 0.000 2.469 20 K HA 0.559 4.879 4.320 -0.001 0.000 0.268 20 K C -1.241 175.357 176.600 -0.004 0.000 1.027 20 K CA -0.926 55.356 56.287 -0.008 0.000 0.893 20 K CB 2.545 35.037 32.500 -0.013 0.000 1.460 20 K HN 0.460 nan 8.250 nan 0.000 0.449 21 E N 0.273 120.470 120.200 -0.004 0.000 2.195 21 E HA 0.690 5.039 4.350 -0.001 0.000 0.271 21 E C -1.378 175.220 176.600 -0.003 0.000 0.923 21 E CA -0.943 55.456 56.400 -0.002 0.000 0.790 21 E CB 2.097 31.797 29.700 -0.000 0.000 1.155 21 E HN 0.560 nan 8.360 nan 0.000 0.402 22 A N 2.625 125.444 122.820 -0.001 0.000 2.606 22 A HA 0.493 4.812 4.320 -0.001 0.000 0.293 22 A C -1.609 175.973 177.584 -0.002 0.000 1.082 22 A CA -0.683 51.352 52.037 -0.003 0.000 0.685 22 A CB 1.265 20.263 19.000 -0.002 0.000 1.284 22 A HN 0.573 nan 8.150 nan 0.000 0.408 23 L N 1.916 123.137 121.223 -0.003 0.000 2.264 23 L HA 0.341 4.680 4.340 -0.001 0.000 0.289 23 L C -0.948 175.918 176.870 -0.007 0.000 1.044 23 L CA -0.941 53.896 54.840 -0.005 0.000 0.807 23 L CB 0.939 42.995 42.059 -0.005 0.000 1.192 23 L HN 0.687 nan 8.230 nan 0.000 0.425 24 L N 5.033 126.250 121.223 -0.009 0.000 2.530 24 L HA 0.099 4.439 4.340 -0.001 0.000 0.273 24 L C -0.088 176.775 176.870 -0.012 0.000 1.141 24 L CA 0.654 55.486 54.840 -0.013 0.000 0.905 24 L CB -0.103 41.945 42.059 -0.017 0.000 1.202 24 L HN 0.469 nan 8.230 nan 0.000 0.473 25 D N 1.350 121.744 120.400 -0.010 0.000 2.421 25 D HA 0.154 4.793 4.640 -0.001 0.000 0.254 25 D C 1.107 177.402 176.300 -0.008 0.000 1.238 25 D CA -0.133 53.861 54.000 -0.010 0.000 0.919 25 D CB 1.202 41.998 40.800 -0.007 0.000 1.152 25 D HN 0.580 nan 8.370 nan 0.000 0.552 26 T N -0.054 114.494 114.554 -0.011 0.000 3.007 26 T HA 0.040 4.390 4.350 -0.001 0.000 0.270 26 T C 1.586 176.283 174.700 -0.005 0.000 1.107 26 T CA 0.693 62.789 62.100 -0.007 0.000 1.118 26 T CB 0.036 68.900 68.868 -0.007 0.000 0.889 26 T HN 0.325 nan 8.240 nan 0.000 0.506 27 G N 0.434 109.228 108.800 -0.008 0.000 3.284 27 G HA2 0.548 4.507 3.960 -0.001 0.000 0.236 27 G HA3 0.548 4.507 3.960 -0.001 0.000 0.236 27 G C 0.295 175.195 174.900 -0.001 0.000 1.158 27 G CA -0.054 45.042 45.100 -0.006 0.000 0.774 27 G HN 0.786 nan 8.290 nan 0.000 0.545 28 A N 0.339 123.160 122.820 0.001 0.000 2.271 28 A HA 0.541 4.860 4.320 -0.001 0.000 0.317 28 A C 0.644 178.233 177.584 0.009 0.000 1.245 28 A CA -0.528 51.512 52.037 0.006 0.000 0.857 28 A CB 0.928 19.931 19.000 0.006 0.000 1.175 28 A HN 0.062 nan 8.150 nan 0.000 0.512 29 D N 0.975 121.382 120.400 0.012 0.000 2.178 29 D HA -0.036 4.604 4.640 -0.001 0.000 0.202 29 D C -0.103 176.207 176.300 0.017 0.000 0.974 29 D CA 1.462 55.470 54.000 0.013 0.000 0.841 29 D CB 0.264 41.073 40.800 0.015 0.000 0.953 29 D HN 0.606 nan 8.370 nan 0.000 0.478 30 D N -0.527 119.884 120.400 0.019 0.000 2.450 30 D HA 0.265 4.904 4.640 -0.001 0.000 0.238 30 D C -0.319 175.995 176.300 0.024 0.000 1.020 30 D CA -0.377 53.638 54.000 0.025 0.000 1.010 30 D CB 1.404 42.222 40.800 0.031 0.000 1.342 30 D HN -0.297 nan 8.370 nan 0.000 0.530 31 T N 0.519 115.090 114.554 0.029 0.000 2.767 31 T HA 0.473 4.822 4.350 -0.001 0.000 0.288 31 T C -0.182 174.536 174.700 0.031 0.000 0.963 31 T CA -0.471 61.645 62.100 0.026 0.000 1.019 31 T CB 0.745 69.629 68.868 0.027 0.000 0.923 31 T HN 0.051 nan 8.240 nan 0.000 0.468 32 V N 5.424 125.351 119.914 0.022 0.000 2.531 32 V HA 0.530 4.649 4.120 -0.001 0.000 0.301 32 V C -0.382 175.719 176.094 0.012 0.000 1.034 32 V CA -0.916 61.398 62.300 0.023 0.000 0.865 32 V CB 1.539 33.373 31.823 0.019 0.000 0.995 32 V HN 0.725 nan 8.190 nan 0.000 0.424 33 L N 2.730 123.959 121.223 0.010 0.000 2.333 33 L HA 0.608 4.947 4.340 -0.001 0.000 0.269 33 L C 0.515 177.379 176.870 -0.011 0.000 1.010 33 L CA -0.802 54.036 54.840 -0.004 0.000 0.818 33 L CB 2.040 44.091 42.059 -0.014 0.000 1.306 33 L HN 0.618 nan 8.230 nan 0.000 0.430 34 E N 0.595 120.785 120.200 -0.017 0.000 2.447 34 E HA -0.054 4.295 4.350 -0.001 0.000 0.259 34 E C -0.455 176.127 176.600 -0.030 0.000 1.196 34 E CA -0.167 56.220 56.400 -0.022 0.000 0.995 34 E CB 0.453 30.140 29.700 -0.022 0.000 0.974 34 E HN 0.374 nan 8.360 nan 0.000 0.465 35 E N 1.333 121.512 120.200 -0.035 0.000 2.452 35 E HA 0.048 4.398 4.350 -0.001 0.000 0.261 35 E C -0.564 176.009 176.600 -0.045 0.000 0.987 35 E CA 0.592 56.966 56.400 -0.043 0.000 0.926 35 E CB 0.231 29.903 29.700 -0.047 0.000 0.934 35 E HN 0.420 nan 8.360 nan 0.000 0.452 36 M N 0.814 120.380 119.600 -0.056 0.000 2.721 36 M HA 0.498 4.978 4.480 -0.001 0.000 0.271 36 M C -1.260 174.995 176.300 -0.075 0.000 1.259 36 M CA -0.841 54.422 55.300 -0.061 0.000 0.835 36 M CB 1.863 34.423 32.600 -0.068 0.000 1.689 36 M HN 0.170 nan 8.290 nan 0.000 0.470 37 S N 2.235 117.896 115.700 -0.066 0.000 2.430 37 S HA 0.700 5.170 4.470 -0.001 0.000 0.289 37 S C -0.788 173.752 174.600 -0.100 0.000 1.143 37 S CA -0.678 57.485 58.200 -0.062 0.000 1.067 37 S CB 0.434 63.614 63.200 -0.033 0.000 0.964 37 S HN 0.453 nan 8.310 nan 0.000 0.485 38 L N 4.619 125.756 121.223 -0.144 0.000 2.362 38 L HA 0.679 5.019 4.340 -0.001 0.000 0.271 38 L C -1.946 174.869 176.870 -0.092 0.000 1.002 38 L CA -1.994 52.706 54.840 -0.233 0.000 0.818 38 L CB 1.052 42.716 42.059 -0.658 0.000 1.298 38 L HN 0.472 nan 8.230 nan 0.000 0.420 39 P HA 0.630 nan 4.420 nan 0.000 0.282 39 P C -0.148 177.236 177.300 0.140 0.000 1.259 39 P CA -0.056 63.074 63.100 0.050 0.000 0.826 39 P CB 1.585 33.299 31.700 0.024 0.000 1.064 40 G N 1.259 110.164 108.800 0.175 0.000 2.660 40 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.215 40 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.215 40 G C -0.581 174.481 174.900 0.269 0.000 1.345 40 G CA -0.846 44.369 45.100 0.192 0.000 0.877 40 G HN 0.749 nan 8.290 nan 0.000 0.549 41 R N -0.248 120.352 120.500 0.166 0.000 2.543 41 R HA 0.562 4.901 4.340 -0.001 0.000 0.268 41 R C 0.239 176.565 176.300 0.044 0.000 1.067 41 R CA 0.181 56.310 56.100 0.049 0.000 1.142 41 R CB 1.022 31.274 30.300 -0.081 0.000 1.110 41 R HN 0.908 nan 8.270 nan 0.000 0.549 42 W N 0.302 121.434 121.300 -0.280 0.000 3.033 42 W HA 0.520 5.180 4.660 -0.000 0.000 0.336 42 W C -1.185 175.149 176.519 -0.308 0.000 1.173 42 W CA -0.907 56.079 57.345 -0.598 0.000 1.185 42 W CB 1.126 29.899 29.460 -1.145 0.000 1.425 42 W HN 0.119 nan 8.180 nan 0.000 0.536 43 K N 2.390 122.806 120.400 0.027 0.000 2.207 43 K HA 0.462 4.781 4.320 -0.001 0.000 0.255 43 K C -2.542 174.233 176.600 0.292 0.000 0.941 43 K CA -1.815 54.461 56.287 -0.019 0.000 0.825 43 K CB 2.482 34.964 32.500 -0.030 0.000 1.119 43 K HN 0.093 nan 8.250 nan 0.000 0.430 44 P HA 0.292 nan 4.420 nan 0.000 0.279 44 P C -0.869 176.541 177.300 0.183 0.000 1.239 44 P CA -0.327 63.025 63.100 0.420 0.000 0.789 44 P CB 0.901 32.812 31.700 0.352 0.000 0.933 45 K N 1.657 122.137 120.400 0.133 0.000 2.522 45 K HA 0.695 5.015 4.320 -0.001 0.000 0.275 45 K C -1.462 175.183 176.600 0.075 0.000 1.006 45 K CA -0.932 55.405 56.287 0.084 0.000 0.890 45 K CB 1.852 34.395 32.500 0.072 0.000 1.475 45 K HN 0.335 nan 8.250 nan 0.000 0.441 46 M N 3.537 123.176 119.600 0.065 0.000 2.326 46 M HA 0.519 4.998 4.480 -0.001 0.000 0.306 46 M C -1.240 175.101 176.300 0.069 0.000 1.054 46 M CA -0.623 54.725 55.300 0.080 0.000 0.922 46 M CB 1.540 34.179 32.600 0.066 0.000 1.632 46 M HN 0.543 nan 8.290 nan 0.000 0.436 47 I N 0.401 121.024 120.570 0.088 0.000 2.689 47 I HA 1.018 5.188 4.170 -0.001 0.000 0.299 47 I C -0.471 175.706 176.117 0.100 0.000 1.059 47 I CA -0.827 60.516 61.300 0.071 0.000 1.055 47 I CB 2.204 40.237 38.000 0.054 0.000 1.243 47 I HN 0.681 nan 8.210 nan 0.000 0.425 48 G N 2.012 110.859 108.800 0.078 0.000 2.432 48 G HA2 0.779 4.738 3.960 -0.001 0.000 0.331 48 G HA3 0.779 4.738 3.960 -0.001 0.000 0.331 48 G C -0.650 174.287 174.900 0.061 0.000 1.170 48 G CA -0.548 44.608 45.100 0.093 0.000 0.943 48 G HN 1.131 nan 8.290 nan 0.000 0.483 49 G N -0.652 108.183 108.800 0.058 0.000 2.911 49 G HA2 0.506 4.465 3.960 -0.001 0.000 0.299 49 G HA3 0.506 4.465 3.960 -0.001 0.000 0.299 49 G C -0.919 173.999 174.900 0.031 0.000 1.283 49 G CA -0.951 44.170 45.100 0.034 0.000 0.805 49 G HN 0.682 nan 8.290 nan 0.000 0.548 50 I N 1.096 121.676 120.570 0.017 0.000 2.588 50 I HA 0.353 4.523 4.170 -0.001 0.000 0.283 50 I C 1.476 177.602 176.117 0.014 0.000 1.119 50 I CA 2.056 63.364 61.300 0.014 0.000 1.419 50 I CB 1.179 39.182 38.000 0.005 0.000 1.394 50 I HN 1.125 nan 8.210 nan 0.000 0.562 51 G N 3.520 112.331 108.800 0.018 0.000 2.284 51 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.216 51 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.216 51 G C 0.397 175.307 174.900 0.017 0.000 1.009 51 G CA -0.210 44.895 45.100 0.008 0.000 0.625 51 G HN 1.493 nan 8.290 nan 0.000 0.501 52 G N -1.008 107.824 108.800 0.054 0.000 2.325 52 G HA2 0.540 4.500 3.960 -0.001 0.000 0.285 52 G HA3 0.540 4.500 3.960 -0.001 0.000 0.285 52 G C -0.357 174.645 174.900 0.170 0.000 1.303 52 G CA -0.116 45.056 45.100 0.120 0.000 0.970 52 G HN 1.639 nan 8.290 nan 0.000 0.490 53 F N -0.187 119.762 119.950 -0.001 0.000 2.470 53 F HA 0.891 5.417 4.527 -0.001 0.000 0.329 53 F C 0.551 176.350 175.800 -0.002 0.000 1.072 53 F CA -1.314 56.685 58.000 -0.000 0.000 0.989 53 F CB 1.537 40.538 39.000 0.002 0.000 1.193 53 F HN 0.676 nan 8.300 nan 0.000 0.481 54 I N -0.723 119.961 120.570 0.191 0.000 2.828 54 I HA 0.639 4.809 4.170 -0.001 0.000 0.302 54 I C -1.295 174.896 176.117 0.122 0.000 1.101 54 I CA -1.333 60.008 61.300 0.069 0.000 1.031 54 I CB 2.312 40.317 38.000 0.007 0.000 1.231 54 I HN 0.540 nan 8.210 nan 0.000 0.427 55 K N 3.635 124.086 120.400 0.085 0.000 2.234 55 K HA 0.643 4.963 4.320 -0.001 0.000 0.282 55 K C -0.579 176.033 176.600 0.020 0.000 1.039 55 K CA -0.346 55.985 56.287 0.074 0.000 0.928 55 K CB 1.575 34.116 32.500 0.067 0.000 1.039 55 K HN 0.584 nan 8.250 nan 0.000 0.470 56 V N -0.040 119.885 119.914 0.017 0.000 3.141 56 V HA 0.609 4.729 4.120 -0.001 0.000 0.312 56 V C -0.836 175.228 176.094 -0.049 0.000 1.157 56 V CA -1.321 60.968 62.300 -0.018 0.000 1.041 56 V CB 1.994 33.828 31.823 0.017 0.000 1.071 56 V HN 0.634 nan 8.190 nan 0.000 0.441 57 R N 1.518 121.948 120.500 -0.117 0.000 2.229 57 R HA 0.443 4.783 4.340 -0.001 0.000 0.332 57 R C -0.479 175.809 176.300 -0.020 0.000 0.989 57 R CA -0.371 55.625 56.100 -0.173 0.000 0.842 57 R CB 1.491 31.438 30.300 -0.588 0.000 1.119 57 R HN 0.875 nan 8.270 nan 0.000 0.456 58 Q N 3.579 123.407 119.800 0.047 0.000 2.314 58 Q HA 0.131 4.471 4.340 -0.001 0.000 0.257 58 Q C -1.323 174.674 176.000 -0.005 0.000 0.975 58 Q CA -0.202 55.635 55.803 0.057 0.000 0.933 58 Q CB 0.572 29.349 28.738 0.065 0.000 1.195 58 Q HN 0.502 nan 8.270 nan 0.000 0.426 59 Y N 2.659 123.029 120.300 0.117 0.000 2.341 59 Y HA 0.324 4.873 4.550 -0.001 0.000 0.337 59 Y C -0.080 175.865 175.900 0.075 0.000 1.014 59 Y CA -0.625 57.544 58.100 0.115 0.000 1.111 59 Y CB 1.516 40.034 38.460 0.098 0.000 1.194 59 Y HN 0.601 nan 8.280 nan 0.000 0.462 60 D N 2.037 122.557 120.400 0.200 0.000 2.326 60 D HA 0.199 4.839 4.640 -0.001 0.000 0.248 60 D C -0.515 175.852 176.300 0.112 0.000 1.001 60 D CA -0.524 53.551 54.000 0.124 0.000 0.961 60 D CB 1.547 42.393 40.800 0.076 0.000 1.183 60 D HN 0.601 nan 8.370 nan 0.000 0.502 61 Q N -0.161 119.686 119.800 0.079 0.000 2.434 61 Q HA -0.170 4.170 4.340 -0.001 0.000 0.299 61 Q C -0.210 175.827 176.000 0.061 0.000 1.286 61 Q CA 0.536 56.375 55.803 0.060 0.000 0.872 61 Q CB -1.308 27.461 28.738 0.051 0.000 1.193 61 Q HN 0.388 nan 8.270 nan 0.000 0.466 62 I N 0.665 121.274 120.570 0.065 0.000 2.440 62 I HA 0.289 4.459 4.170 -0.001 0.000 0.294 62 I C 0.513 176.646 176.117 0.027 0.000 0.995 62 I CA -1.027 60.299 61.300 0.044 0.000 1.306 62 I CB 0.773 38.792 38.000 0.033 0.000 1.407 62 I HN 0.190 nan 8.210 nan 0.000 0.501 63 L N 7.387 128.619 121.223 0.016 0.000 2.349 63 L HA 0.558 4.897 4.340 -0.001 0.000 0.275 63 L C -0.549 176.326 176.870 0.009 0.000 1.115 63 L CA 0.230 55.078 54.840 0.014 0.000 0.820 63 L CB 0.927 42.993 42.059 0.011 0.000 1.135 63 L HN 0.601 nan 8.230 nan 0.000 0.445 64 I N 3.369 123.948 120.570 0.015 0.000 2.656 64 I HA 0.434 4.604 4.170 -0.001 0.000 0.292 64 I C -1.165 174.966 176.117 0.023 0.000 1.144 64 I CA -0.378 60.929 61.300 0.013 0.000 1.038 64 I CB 1.840 39.847 38.000 0.012 0.000 1.244 64 I HN 0.687 nan 8.210 nan 0.000 0.420 65 E N 7.088 127.301 120.200 0.022 0.000 2.166 65 E HA 0.505 4.854 4.350 -0.001 0.000 0.275 65 E C -1.270 175.356 176.600 0.043 0.000 0.941 65 E CA -0.666 55.755 56.400 0.036 0.000 0.784 65 E CB 2.395 32.111 29.700 0.027 0.000 1.115 65 E HN 0.457 nan 8.360 nan 0.000 0.399 66 I N 2.775 123.386 120.570 0.068 0.000 2.420 66 I HA 0.106 4.275 4.170 -0.001 0.000 0.282 66 I C -0.098 176.064 176.117 0.075 0.000 1.019 66 I CA -0.544 60.786 61.300 0.051 0.000 1.130 66 I CB 1.414 39.431 38.000 0.028 0.000 1.262 66 I HN 0.727 nan 8.210 nan 0.000 0.454 67 C N 6.084 125.419 119.300 0.059 0.000 3.563 67 C HA -0.173 4.287 4.460 -0.001 0.000 0.284 67 C C 1.627 176.716 174.990 0.165 0.000 1.356 67 C CA 0.448 59.510 59.018 0.073 0.000 2.166 67 C CB -2.315 25.444 27.740 0.032 0.000 1.399 67 C HN 1.462 nan 8.230 nan 0.000 0.583 68 G N 1.365 110.244 108.800 0.131 0.000 2.189 68 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.267 68 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.267 68 G C -0.244 174.698 174.900 0.070 0.000 0.975 68 G CA 0.930 46.090 45.100 0.100 0.000 0.644 68 G HN 1.305 nan 8.290 nan 0.000 0.537 69 H N 0.852 119.925 119.070 0.005 0.000 2.519 69 H HA 0.557 5.113 4.556 -0.000 0.000 0.316 69 H C 0.538 175.869 175.328 0.005 0.000 1.065 69 H CA -0.294 55.757 56.048 0.005 0.000 1.264 69 H CB 0.908 30.674 29.762 0.006 0.000 1.413 69 H HN 0.305 nan 8.280 nan 0.000 0.465 70 K N 1.883 122.324 120.400 0.068 0.000 2.237 70 K HA 0.693 5.012 4.320 -0.001 0.000 0.270 70 K C -0.438 176.199 176.600 0.061 0.000 1.015 70 K CA -0.550 55.767 56.287 0.050 0.000 0.949 70 K CB 1.174 33.684 32.500 0.017 0.000 0.976 70 K HN 0.632 nan 8.250 nan 0.000 0.472 71 A N 2.790 125.638 122.820 0.047 0.000 2.549 71 A HA 0.656 4.975 4.320 -0.001 0.000 0.297 71 A C -1.197 176.407 177.584 0.032 0.000 1.061 71 A CA -0.758 51.304 52.037 0.042 0.000 0.690 71 A CB 1.110 20.136 19.000 0.044 0.000 1.287 71 A HN 0.629 nan 8.150 nan 0.000 0.402 72 I N 0.909 121.498 120.570 0.031 0.000 2.608 72 I HA 0.740 4.910 4.170 -0.001 0.000 0.295 72 I C 0.537 176.674 176.117 0.034 0.000 1.049 72 I CA -0.135 61.183 61.300 0.030 0.000 1.063 72 I CB 2.372 40.388 38.000 0.027 0.000 1.248 72 I HN 1.074 nan 8.210 nan 0.000 0.424 73 G N 3.175 111.999 108.800 0.040 0.000 2.325 73 G HA2 0.182 4.141 3.960 -0.001 0.000 0.295 73 G HA3 0.182 4.141 3.960 -0.001 0.000 0.295 73 G C -1.338 173.597 174.900 0.058 0.000 1.274 73 G CA -0.536 44.590 45.100 0.044 0.000 0.857 73 G HN 0.358 nan 8.290 nan 0.000 0.499 74 T N 0.385 114.974 114.554 0.060 0.000 2.832 74 T HA 0.520 4.869 4.350 -0.001 0.000 0.296 74 T C -0.229 174.521 174.700 0.083 0.000 0.968 74 T CA 0.015 62.162 62.100 0.079 0.000 1.107 74 T CB 1.259 70.168 68.868 0.068 0.000 0.916 74 T HN 0.612 nan 8.240 nan 0.000 0.517 75 V N 5.676 125.662 119.914 0.121 0.000 2.444 75 V HA 0.408 4.528 4.120 -0.001 0.000 0.294 75 V C -0.218 175.975 176.094 0.165 0.000 1.022 75 V CA -0.853 61.514 62.300 0.112 0.000 0.850 75 V CB 1.379 33.250 31.823 0.079 0.000 0.992 75 V HN 0.709 nan 8.190 nan 0.000 0.426 76 L N 5.420 126.711 121.223 0.113 0.000 2.307 76 L HA 0.704 5.044 4.340 -0.001 0.000 0.282 76 L C -0.500 176.427 176.870 0.095 0.000 1.051 76 L CA -0.779 54.131 54.840 0.117 0.000 0.804 76 L CB 1.617 43.720 42.059 0.074 0.000 1.197 76 L HN 0.310 nan 8.230 nan 0.000 0.431 77 V N 1.807 121.790 119.914 0.114 0.000 2.495 77 V HA 0.953 5.073 4.120 -0.001 0.000 0.298 77 V C 0.401 176.494 176.094 -0.001 0.000 1.031 77 V CA -0.193 62.142 62.300 0.058 0.000 0.871 77 V CB 1.205 33.086 31.823 0.097 0.000 0.988 77 V HN 1.028 nan 8.190 nan 0.000 0.432 78 G N 4.869 113.658 108.800 -0.018 0.000 2.341 78 G HA2 0.406 4.365 3.960 -0.001 0.000 0.299 78 G HA3 0.406 4.365 3.960 -0.001 0.000 0.299 78 G C -3.228 171.652 174.900 -0.033 0.000 1.274 78 G CA -0.711 44.367 45.100 -0.038 0.000 0.853 78 G HN 0.402 nan 8.290 nan 0.000 0.493 79 P HA 0.189 nan 4.420 nan 0.000 0.238 79 P C 0.113 177.395 177.300 -0.029 0.000 1.649 79 P CA 0.545 63.623 63.100 -0.037 0.000 0.960 79 P CB -0.054 31.617 31.700 -0.047 0.000 1.911 80 T N 0.858 115.399 114.554 -0.021 0.000 2.909 80 T HA 0.334 4.684 4.350 -0.001 0.000 0.286 80 T C -1.551 173.139 174.700 -0.018 0.000 1.002 80 T CA -2.396 59.694 62.100 -0.016 0.000 1.074 80 T CB 0.748 69.611 68.868 -0.008 0.000 0.984 80 T HN 0.038 nan 8.240 nan 0.000 0.495 81 P HA 0.200 nan 4.420 nan 0.000 0.249 81 P C -0.088 177.204 177.300 -0.013 0.000 1.229 81 P CA 0.124 63.214 63.100 -0.017 0.000 0.788 81 P CB 0.186 31.876 31.700 -0.017 0.000 1.072 82 V N -0.190 119.718 119.914 -0.011 0.000 2.932 82 V HA 0.425 4.544 4.120 -0.001 0.000 0.307 82 V C -1.410 174.680 176.094 -0.007 0.000 1.147 82 V CA -1.064 61.231 62.300 -0.009 0.000 0.951 82 V CB 2.119 33.937 31.823 -0.007 0.000 1.031 82 V HN -0.200 nan 8.190 nan 0.000 0.426 83 N N 5.582 124.278 118.700 -0.007 0.000 2.468 83 N HA 0.418 5.157 4.740 -0.001 0.000 0.265 83 N C -0.653 174.855 175.510 -0.003 0.000 1.199 83 N CA 0.394 53.440 53.050 -0.006 0.000 0.928 83 N CB 0.796 39.279 38.487 -0.007 0.000 1.059 83 N HN 0.672 nan 8.380 nan 0.000 0.467 84 I N 3.344 123.913 120.570 -0.001 0.000 2.418 84 I HA 0.284 4.453 4.170 -0.001 0.000 0.287 84 I C -0.198 175.921 176.117 0.003 0.000 1.008 84 I CA -0.794 60.507 61.300 0.001 0.000 1.104 84 I CB 1.575 39.577 38.000 0.003 0.000 1.264 84 I HN 0.145 nan 8.210 nan 0.000 0.438 85 I N 5.500 126.071 120.570 0.001 0.000 2.312 85 I HA 0.367 4.536 4.170 -0.001 0.000 0.291 85 I C 0.857 176.975 176.117 0.003 0.000 1.031 85 I CA 0.101 61.403 61.300 0.003 0.000 1.293 85 I CB 0.519 38.518 38.000 -0.002 0.000 1.403 85 I HN 0.609 nan 8.210 nan 0.000 0.484 86 G N 5.542 114.347 108.800 0.008 0.000 2.552 86 G HA2 0.426 4.386 3.960 -0.001 0.000 0.318 86 G HA3 0.426 4.386 3.960 -0.001 0.000 0.318 86 G C 0.850 175.755 174.900 0.008 0.000 1.240 86 G CA -0.606 44.499 45.100 0.008 0.000 1.002 86 G HN 0.570 nan 8.290 nan 0.000 0.493 87 R N 0.107 120.612 120.500 0.008 0.000 2.139 87 R HA -0.167 4.173 4.340 -0.001 0.000 0.243 87 R C 2.363 178.670 176.300 0.011 0.000 1.145 87 R CA 1.664 57.769 56.100 0.008 0.000 0.976 87 R CB -0.166 30.139 30.300 0.009 0.000 0.866 87 R HN 0.713 nan 8.270 nan 0.000 0.449 88 N N 1.106 119.815 118.700 0.015 0.000 2.289 88 N HA -0.184 4.556 4.740 -0.001 0.000 0.184 88 N C 1.503 177.024 175.510 0.019 0.000 1.016 88 N CA 1.388 54.449 53.050 0.019 0.000 0.872 88 N CB -0.205 38.297 38.487 0.024 0.000 0.973 88 N HN 0.318 nan 8.380 nan 0.000 0.433 89 L N -0.240 120.993 121.223 0.017 0.000 2.470 89 L HA 0.230 4.569 4.340 -0.001 0.000 0.219 89 L C 2.359 179.235 176.870 0.010 0.000 1.071 89 L CA -0.029 54.821 54.840 0.017 0.000 0.850 89 L CB -0.112 41.958 42.059 0.018 0.000 1.040 89 L HN -0.024 nan 8.230 nan 0.000 0.475 90 L N 0.274 121.498 121.223 0.003 0.000 2.079 90 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 90 L C 2.822 179.689 176.870 -0.005 0.000 1.081 90 L CA 1.999 56.834 54.840 -0.008 0.000 0.752 90 L CB -0.965 41.088 42.059 -0.009 0.000 0.896 90 L HN 0.458 nan 8.230 nan 0.000 0.433 91 T N -3.346 111.211 114.554 0.004 0.000 2.777 91 T HA -0.216 4.133 4.350 -0.001 0.000 0.266 91 T C 1.759 176.467 174.700 0.014 0.000 1.040 91 T CA 0.923 63.028 62.100 0.008 0.000 1.141 91 T CB -0.357 68.518 68.868 0.011 0.000 0.868 91 T HN 0.373 nan 8.240 nan 0.000 0.444 92 Q N 1.236 121.048 119.800 0.019 0.000 2.226 92 Q HA 0.053 4.393 4.340 -0.001 0.000 0.204 92 Q C 2.206 178.232 176.000 0.043 0.000 0.975 92 Q CA 1.238 57.059 55.803 0.030 0.000 0.866 92 Q CB -0.575 28.183 28.738 0.033 0.000 0.915 92 Q HN 0.815 nan 8.270 nan 0.000 0.440 93 I N -3.286 117.299 120.570 0.026 0.000 3.749 93 I HA 0.332 4.502 4.170 -0.001 0.000 0.314 93 I C 0.746 176.869 176.117 0.009 0.000 1.278 93 I CA 0.376 61.698 61.300 0.037 0.000 1.158 93 I CB -0.605 37.365 38.000 -0.049 0.000 1.018 93 I HN 0.140 nan 8.210 nan 0.000 0.435 94 G N 1.359 110.169 108.800 0.017 0.000 2.179 94 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.257 94 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.257 94 G C 0.301 175.189 174.900 -0.019 0.000 1.010 94 G CA 0.206 45.311 45.100 0.009 0.000 0.736 94 G HN 0.616 nan 8.290 nan 0.000 0.513 95 C N 1.665 120.944 119.300 -0.034 0.000 2.593 95 C HA 0.772 5.232 4.460 -0.001 0.000 0.409 95 C C 1.183 176.164 174.990 -0.016 0.000 1.304 95 C CA 0.818 59.813 59.018 -0.038 0.000 2.007 95 C CB -0.212 27.501 27.740 -0.045 0.000 2.614 95 C HN 1.076 nan 8.230 nan 0.000 0.585 96 T N 4.313 118.860 114.554 -0.010 0.000 2.883 96 T HA 0.561 4.910 4.350 -0.001 0.000 0.296 96 T C -0.939 173.768 174.700 0.012 0.000 1.117 96 T CA -0.811 61.290 62.100 0.002 0.000 1.006 96 T CB 0.951 69.820 68.868 0.001 0.000 1.191 96 T HN 0.602 nan 8.240 nan 0.000 0.508 97 L N 1.750 122.990 121.223 0.029 0.000 2.289 97 L HA 0.574 4.914 4.340 -0.001 0.000 0.285 97 L C -0.550 176.366 176.870 0.077 0.000 1.049 97 L CA -0.744 54.133 54.840 0.062 0.000 0.804 97 L CB 1.190 43.304 42.059 0.092 0.000 1.195 97 L HN 0.775 nan 8.230 nan 0.000 0.428 98 N N 3.296 122.053 118.700 0.095 0.000 2.310 98 N HA 0.683 5.422 4.740 -0.001 0.000 0.292 98 N C -1.236 174.377 175.510 0.171 0.000 1.049 98 N CA -0.463 52.625 53.050 0.063 0.000 0.849 98 N CB 2.079 40.577 38.487 0.018 0.000 1.532 98 N HN 0.383 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.527 4.527 0.000 0.000 0.279 99 F CA 0.000 57.988 58.000 -0.020 0.000 1.383 99 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574