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 1hbv_1_B 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.121 63.100 0.035 0.000 0.800 1 P CB 0.000 31.727 31.700 0.044 0.000 0.726 2 Q N 0.717 120.536 119.800 0.032 0.000 2.331 2 Q HA 0.625 4.955 4.340 -0.016 0.000 0.267 2 Q C -1.030 174.996 176.000 0.043 0.000 1.006 2 Q CA -0.672 55.152 55.803 0.035 0.000 0.818 2 Q CB 1.146 29.907 28.738 0.038 0.000 1.276 2 Q HN 0.366 nan 8.270 nan 0.000 0.450 3 I N 3.818 124.412 120.570 0.041 0.000 2.362 3 I HA 0.286 4.446 4.170 -0.016 0.000 0.289 3 I C 0.471 176.622 176.117 0.057 0.000 0.994 3 I CA -0.717 60.612 61.300 0.048 0.000 1.158 3 I CB 1.620 39.638 38.000 0.030 0.000 1.315 3 I HN 0.631 nan 8.210 nan 0.000 0.451 4 T N 3.395 118.008 114.554 0.099 0.000 2.881 4 T HA 0.559 4.899 4.350 -0.016 0.000 0.278 4 T C 0.245 174.978 174.700 0.055 0.000 0.982 4 T CA -0.719 61.455 62.100 0.125 0.000 0.989 4 T CB 1.740 70.808 68.868 0.333 0.000 1.058 4 T HN 0.472 nan 8.240 nan 0.000 0.529 5 L N 0.571 121.711 121.223 -0.140 0.000 3.062 5 L HA 0.339 4.670 4.340 -0.016 0.000 0.255 5 L C 0.504 177.181 176.870 -0.323 0.000 1.274 5 L CA -0.578 54.131 54.840 -0.218 0.000 1.047 5 L CB -0.297 41.622 42.059 -0.234 0.000 1.402 5 L HN 0.766 nan 8.230 nan 0.000 0.550 6 W N -0.540 120.758 121.300 -0.004 0.000 2.678 6 W HA 0.065 4.716 4.660 -0.016 0.000 0.256 6 W C 1.178 177.695 176.519 -0.004 0.000 1.280 6 W CA -0.017 57.326 57.345 -0.004 0.000 1.345 6 W CB 0.189 29.648 29.460 -0.002 0.000 1.118 6 W HN 0.146 nan 8.180 nan 0.000 0.629 7 Q N -0.019 119.882 119.800 0.167 0.000 2.416 7 Q HA 0.348 4.678 4.340 -0.016 0.000 0.279 7 Q C 0.154 176.180 176.000 0.043 0.000 1.101 7 Q CA -1.031 54.831 55.803 0.099 0.000 0.830 7 Q CB 1.214 30.011 28.738 0.098 0.000 1.402 7 Q HN -0.046 nan 8.270 nan 0.000 0.445 8 R N 1.889 122.404 120.500 0.026 0.000 2.623 8 R HA 0.131 4.462 4.340 -0.016 0.000 0.271 8 R C -1.880 174.426 176.300 0.011 0.000 1.043 8 R CA -1.077 55.027 56.100 0.007 0.000 1.083 8 R CB -0.255 30.048 30.300 0.006 0.000 0.974 8 R HN 0.289 nan 8.270 nan 0.000 0.436 9 P HA 0.164 nan 4.420 nan 0.000 0.256 9 P C -0.758 176.547 177.300 0.008 0.000 1.689 9 P CA 0.102 63.207 63.100 0.007 0.000 1.124 9 P CB 0.240 31.939 31.700 -0.002 0.000 1.766 10 L N 3.247 124.478 121.223 0.014 0.000 2.317 10 L HA 0.644 4.974 4.340 -0.016 0.000 0.281 10 L C 0.346 177.226 176.870 0.017 0.000 1.024 10 L CA -0.905 53.942 54.840 0.012 0.000 0.810 10 L CB 2.211 44.277 42.059 0.012 0.000 1.240 10 L HN 0.088 nan 8.230 nan 0.000 0.427 11 V N 1.347 121.271 119.914 0.016 0.000 3.130 11 V HA 0.490 4.601 4.120 -0.016 0.000 0.310 11 V C -0.393 175.712 176.094 0.018 0.000 1.158 11 V CA -0.320 61.993 62.300 0.021 0.000 1.029 11 V CB 3.004 34.841 31.823 0.025 0.000 1.057 11 V HN 0.774 nan 8.190 nan 0.000 0.436 12 T N 5.677 120.244 114.554 0.021 0.000 2.749 12 T HA 0.554 4.895 4.350 -0.016 0.000 0.295 12 T C -0.169 174.542 174.700 0.018 0.000 0.936 12 T CA 0.127 62.236 62.100 0.015 0.000 1.060 12 T CB 0.139 69.015 68.868 0.013 0.000 0.904 12 T HN 0.648 nan 8.240 nan 0.000 0.500 13 I N -0.021 120.555 120.570 0.011 0.000 2.797 13 I HA 0.757 4.918 4.170 -0.016 0.000 0.307 13 I C -0.528 175.590 176.117 0.001 0.000 1.033 13 I CA -1.224 60.083 61.300 0.011 0.000 1.071 13 I CB 2.110 40.114 38.000 0.007 0.000 1.255 13 I HN 0.340 nan 8.210 nan 0.000 0.445 14 K N 5.103 125.503 120.400 -0.001 0.000 2.463 14 K HA 0.664 4.975 4.320 -0.016 0.000 0.255 14 K C -1.919 174.673 176.600 -0.012 0.000 0.942 14 K CA -0.664 55.618 56.287 -0.008 0.000 0.814 14 K CB 2.248 34.744 32.500 -0.007 0.000 1.122 14 K HN 0.840 nan 8.250 nan 0.000 0.425 15 I N 2.595 123.152 120.570 -0.022 0.000 2.644 15 I HA 0.313 4.474 4.170 -0.016 0.000 0.291 15 I C 0.337 176.427 176.117 -0.044 0.000 1.180 15 I CA 0.073 61.353 61.300 -0.034 0.000 1.040 15 I CB 1.776 39.751 38.000 -0.041 0.000 1.255 15 I HN 0.887 nan 8.210 nan 0.000 0.422 16 G N 4.627 113.400 108.800 -0.046 0.000 2.258 16 G HA2 -0.159 3.791 3.960 -0.016 0.000 0.274 16 G HA3 -0.159 3.791 3.960 -0.016 0.000 0.274 16 G C 1.030 175.911 174.900 -0.032 0.000 1.021 16 G CA 0.530 45.601 45.100 -0.048 0.000 0.798 16 G HN 2.093 nan 8.290 nan 0.000 0.507 17 G N -2.166 106.619 108.800 -0.024 0.000 2.148 17 G HA2 -0.222 3.728 3.960 -0.016 0.000 0.254 17 G HA3 -0.222 3.728 3.960 -0.016 0.000 0.254 17 G C 0.146 175.035 174.900 -0.018 0.000 0.981 17 G CA 1.180 46.270 45.100 -0.017 0.000 0.670 17 G HN 1.183 nan 8.290 nan 0.000 0.528 18 Q N -1.027 118.759 119.800 -0.022 0.000 2.345 18 Q HA 0.735 5.065 4.340 -0.016 0.000 0.268 18 Q C -0.751 175.238 176.000 -0.018 0.000 1.054 18 Q CA -1.099 54.692 55.803 -0.021 0.000 0.835 18 Q CB 1.989 30.711 28.738 -0.027 0.000 1.339 18 Q HN 0.099 nan 8.270 nan 0.000 0.447 19 L N 2.641 123.856 121.223 -0.014 0.000 2.272 19 L HA 0.447 4.777 4.340 -0.016 0.000 0.289 19 L C -0.483 176.380 176.870 -0.011 0.000 1.032 19 L CA 0.042 54.876 54.840 -0.010 0.000 0.810 19 L CB 0.756 42.811 42.059 -0.008 0.000 1.205 19 L HN 0.453 nan 8.230 nan 0.000 0.422 20 K N 2.345 122.740 120.400 -0.009 0.000 2.409 20 K HA 0.580 4.891 4.320 -0.016 0.000 0.252 20 K C -1.060 175.538 176.600 -0.004 0.000 1.036 20 K CA -0.833 55.448 56.287 -0.009 0.000 0.871 20 K CB 2.133 34.625 32.500 -0.014 0.000 1.374 20 K HN 0.438 nan 8.250 nan 0.000 0.459 21 E N -0.127 120.071 120.200 -0.003 0.000 2.238 21 E HA 0.689 5.029 4.350 -0.016 0.000 0.267 21 E C -1.716 174.884 176.600 0.000 0.000 0.887 21 E CA -0.706 55.695 56.400 0.001 0.000 0.769 21 E CB 1.856 31.557 29.700 0.002 0.000 1.187 21 E HN 0.645 nan 8.360 nan 0.000 0.416 22 A N 3.784 126.606 122.820 0.003 0.000 2.572 22 A HA 0.513 4.824 4.320 -0.016 0.000 0.295 22 A C -1.467 176.119 177.584 0.003 0.000 1.072 22 A CA -0.748 51.290 52.037 0.002 0.000 0.691 22 A CB 1.022 20.023 19.000 0.001 0.000 1.291 22 A HN 0.651 nan 8.150 nan 0.000 0.404 23 L N 1.206 122.429 121.223 0.000 0.000 2.367 23 L HA 0.234 4.564 4.340 -0.016 0.000 0.275 23 L C -0.759 176.110 176.870 -0.002 0.000 1.129 23 L CA -0.599 54.240 54.840 -0.001 0.000 0.839 23 L CB 0.840 42.896 42.059 -0.005 0.000 1.133 23 L HN 0.591 nan 8.230 nan 0.000 0.453 24 L N 4.273 125.494 121.223 -0.003 0.000 2.268 24 L HA 0.248 4.579 4.340 -0.016 0.000 0.289 24 L C -0.156 176.708 176.870 -0.010 0.000 1.064 24 L CA 0.378 55.215 54.840 -0.005 0.000 0.824 24 L CB 0.550 42.606 42.059 -0.005 0.000 1.202 24 L HN 0.400 nan 8.230 nan 0.000 0.433 25 D N 1.732 122.127 120.400 -0.009 0.000 2.460 25 D HA 0.158 4.788 4.640 -0.016 0.000 0.232 25 D C 1.128 177.422 176.300 -0.011 0.000 1.079 25 D CA 0.011 54.004 54.000 -0.012 0.000 0.864 25 D CB 1.363 42.158 40.800 -0.008 0.000 1.048 25 D HN 0.649 nan 8.370 nan 0.000 0.523 26 T N -0.266 114.279 114.554 -0.015 0.000 2.951 26 T HA -0.027 4.314 4.350 -0.016 0.000 0.268 26 T C 1.801 176.495 174.700 -0.010 0.000 1.073 26 T CA 0.653 62.745 62.100 -0.012 0.000 1.134 26 T CB 0.060 68.919 68.868 -0.015 0.000 0.884 26 T HN 0.314 nan 8.240 nan 0.000 0.479 27 G N 0.993 109.785 108.800 -0.015 0.000 2.744 27 G HA2 0.435 4.385 3.960 -0.016 0.000 0.211 27 G HA3 0.435 4.385 3.960 -0.016 0.000 0.211 27 G C 0.473 175.370 174.900 -0.005 0.000 1.143 27 G CA 0.110 45.203 45.100 -0.012 0.000 0.788 27 G HN 0.834 nan 8.290 nan 0.000 0.534 28 A N 0.462 123.280 122.820 -0.002 0.000 2.304 28 A HA 0.535 4.845 4.320 -0.016 0.000 0.323 28 A C 0.624 178.212 177.584 0.006 0.000 1.195 28 A CA -0.535 51.504 52.037 0.003 0.000 0.826 28 A CB 0.911 19.913 19.000 0.004 0.000 1.184 28 A HN 0.084 nan 8.150 nan 0.000 0.496 29 D N 0.949 121.354 120.400 0.009 0.000 2.277 29 D HA -0.010 4.621 4.640 -0.016 0.000 0.208 29 D C -0.275 176.034 176.300 0.015 0.000 0.962 29 D CA 1.154 55.160 54.000 0.011 0.000 0.865 29 D CB 0.277 41.084 40.800 0.012 0.000 0.939 29 D HN 0.585 nan 8.370 nan 0.000 0.510 30 D N -0.036 120.374 120.400 0.017 0.000 2.419 30 D HA 0.270 4.900 4.640 -0.016 0.000 0.234 30 D C -0.261 176.052 176.300 0.021 0.000 1.014 30 D CA -0.353 53.661 54.000 0.023 0.000 0.919 30 D CB 1.696 42.514 40.800 0.029 0.000 1.366 30 D HN -0.294 nan 8.370 nan 0.000 0.490 31 T N 0.409 114.978 114.554 0.025 0.000 2.799 31 T HA 0.444 4.784 4.350 -0.016 0.000 0.286 31 T C -0.467 174.250 174.700 0.027 0.000 0.973 31 T CA -0.555 61.558 62.100 0.022 0.000 1.035 31 T CB 1.122 70.002 68.868 0.021 0.000 0.932 31 T HN 0.177 nan 8.240 nan 0.000 0.469 32 V N 6.413 126.339 119.914 0.020 0.000 2.567 32 V HA 0.577 4.688 4.120 -0.016 0.000 0.298 32 V C -1.330 174.769 176.094 0.009 0.000 1.047 32 V CA -0.765 61.547 62.300 0.021 0.000 0.880 32 V CB 0.804 32.640 31.823 0.023 0.000 1.009 32 V HN 0.781 nan 8.190 nan 0.000 0.429 33 L N 5.382 126.608 121.223 0.004 0.000 2.334 33 L HA 0.635 4.965 4.340 -0.016 0.000 0.272 33 L C 0.603 177.465 176.870 -0.013 0.000 1.020 33 L CA -0.870 53.965 54.840 -0.009 0.000 0.812 33 L CB 1.823 43.868 42.059 -0.022 0.000 1.264 33 L HN 0.832 nan 8.230 nan 0.000 0.439 34 E N 0.832 121.021 120.200 -0.018 0.000 2.425 34 E HA 0.040 4.381 4.350 -0.016 0.000 0.258 34 E C -0.726 175.855 176.600 -0.031 0.000 1.151 34 E CA -0.692 55.695 56.400 -0.022 0.000 0.958 34 E CB 0.474 30.161 29.700 -0.021 0.000 0.968 34 E HN 0.337 nan 8.360 nan 0.000 0.451 35 E N 1.196 121.375 120.200 -0.034 0.000 2.480 35 E HA -0.078 4.262 4.350 -0.016 0.000 0.258 35 E C -0.327 176.246 176.600 -0.045 0.000 0.984 35 E CA 0.392 56.766 56.400 -0.044 0.000 0.930 35 E CB 0.248 29.922 29.700 -0.043 0.000 0.936 35 E HN 0.049 nan 8.360 nan 0.000 0.466 36 M N -0.710 118.856 119.600 -0.056 0.000 2.578 36 M HA 0.341 4.811 4.480 -0.016 0.000 0.276 36 M C -1.158 175.103 176.300 -0.066 0.000 1.245 36 M CA -0.337 54.927 55.300 -0.060 0.000 0.871 36 M CB 2.702 35.260 32.600 -0.069 0.000 1.722 36 M HN -0.137 nan 8.290 nan 0.000 0.473 37 S N 1.655 117.324 115.700 -0.051 0.000 2.430 37 S HA 0.110 nan 4.470 nan 0.000 0.282 37 S C -0.179 174.383 174.600 -0.062 0.000 1.186 37 S CA 0.254 58.433 58.200 -0.036 0.000 1.060 37 S CB 0.112 63.300 63.200 -0.020 0.000 0.966 37 S HN 0.637 8.920 8.310 -0.045 0.000 0.501 38 L N 9.902 131.082 121.223 -0.072 0.000 2.464 38 L HA 0.563 4.894 4.340 -0.016 0.000 0.266 38 L C -2.295 174.562 176.870 -0.021 0.000 0.965 38 L CA -1.458 53.296 54.840 -0.144 0.000 0.833 38 L CB 2.125 43.936 42.059 -0.413 0.000 1.296 38 L HN 0.395 nan 8.230 nan 0.000 0.405 39 P HA 0.695 nan 4.420 nan 0.000 0.280 39 P C -0.271 177.161 177.300 0.219 0.000 1.244 39 P CA 0.059 63.228 63.100 0.114 0.000 0.784 39 P CB 1.669 33.407 31.700 0.064 0.000 0.913 40 G N 1.891 110.861 108.800 0.283 0.000 2.315 40 G HA2 0.102 4.053 3.960 -0.016 0.000 0.296 40 G HA3 0.102 4.053 3.960 -0.016 0.000 0.296 40 G C -1.437 173.652 174.900 0.315 0.000 1.289 40 G CA -0.977 44.302 45.100 0.297 0.000 0.996 40 G HN 0.676 nan 8.290 nan 0.000 0.487 41 R N 0.113 120.712 120.500 0.166 0.000 2.532 41 R HA 0.706 5.036 4.340 -0.016 0.000 0.295 41 R C -0.180 176.023 176.300 -0.162 0.000 0.968 41 R CA -0.614 55.437 56.100 -0.082 0.000 0.916 41 R CB 1.091 31.326 30.300 -0.109 0.000 1.124 41 R HN 0.989 nan 8.270 nan 0.000 0.463 42 W N 0.344 121.429 121.300 -0.359 0.000 3.032 42 W HA 0.646 5.303 4.660 -0.005 0.000 0.341 42 W C -1.332 175.011 176.519 -0.294 0.000 1.202 42 W CA -1.104 55.890 57.345 -0.584 0.000 1.132 42 W CB 0.800 29.572 29.460 -1.147 0.000 1.465 42 W HN 0.161 nan 8.180 nan 0.000 0.576 43 K N 1.440 121.841 120.400 0.001 0.000 2.345 43 K HA 0.454 4.764 4.320 -0.016 0.000 0.255 43 K C -2.663 174.094 176.600 0.261 0.000 0.934 43 K CA -2.221 54.051 56.287 -0.024 0.000 0.801 43 K CB 1.505 33.979 32.500 -0.043 0.000 1.137 43 K HN -0.061 nan 8.250 nan 0.000 0.424 44 P HA 0.011 nan 4.420 nan 0.000 0.262 44 P C -0.944 176.430 177.300 0.124 0.000 1.182 44 P CA 0.098 63.347 63.100 0.248 0.000 0.761 44 P CB 0.508 32.328 31.700 0.200 0.000 0.795 45 K N 2.963 123.429 120.400 0.110 0.000 2.548 45 K HA 0.729 5.039 4.320 -0.016 0.000 0.282 45 K C -1.703 174.940 176.600 0.072 0.000 1.006 45 K CA -0.981 55.350 56.287 0.072 0.000 0.892 45 K CB 1.789 34.329 32.500 0.067 0.000 1.499 45 K HN 0.384 nan 8.250 nan 0.000 0.433 46 M N 4.214 123.850 119.600 0.059 0.000 2.378 46 M HA 0.476 4.946 4.480 -0.016 0.000 0.289 46 M C -1.498 174.839 176.300 0.063 0.000 1.136 46 M CA -0.666 54.679 55.300 0.075 0.000 0.917 46 M CB 1.532 34.178 32.600 0.077 0.000 1.669 46 M HN 0.631 nan 8.290 nan 0.000 0.461 47 I N 0.448 121.067 120.570 0.082 0.000 3.067 47 I HA 1.064 5.224 4.170 -0.016 0.000 0.312 47 I C -0.316 175.862 176.117 0.101 0.000 1.073 47 I CA -0.999 60.342 61.300 0.069 0.000 1.016 47 I CB 2.170 40.203 38.000 0.055 0.000 1.227 47 I HN 0.695 nan 8.210 nan 0.000 0.456 48 G N 0.130 108.977 108.800 0.078 0.000 2.481 48 G HA2 0.757 4.707 3.960 -0.016 0.000 0.315 48 G HA3 0.757 4.707 3.960 -0.016 0.000 0.315 48 G C -0.864 174.073 174.900 0.063 0.000 1.231 48 G CA -0.598 44.559 45.100 0.095 0.000 0.968 48 G HN 1.115 nan 8.290 nan 0.000 0.482 49 G N -0.639 108.199 108.800 0.063 0.000 2.870 49 G HA2 0.634 4.585 3.960 -0.016 0.000 0.299 49 G HA3 0.634 4.585 3.960 -0.016 0.000 0.299 49 G C -0.578 174.343 174.900 0.036 0.000 1.324 49 G CA -0.489 44.633 45.100 0.038 0.000 0.808 49 G HN 1.215 nan 8.290 nan 0.000 0.535 50 I N -1.903 118.680 120.570 0.021 0.000 2.823 50 I HA 0.665 4.825 4.170 -0.016 0.000 0.290 50 I C 1.383 177.508 176.117 0.013 0.000 1.091 50 I CA 0.789 62.099 61.300 0.018 0.000 1.365 50 I CB 1.263 39.267 38.000 0.007 0.000 1.427 50 I HN 1.645 nan 8.210 nan 0.000 0.583 51 G N 1.926 110.733 108.800 0.013 0.000 2.304 51 G HA2 0.110 4.060 3.960 -0.016 0.000 0.252 51 G HA3 0.110 4.060 3.960 -0.016 0.000 0.252 51 G C 0.840 175.739 174.900 -0.002 0.000 1.014 51 G CA 0.011 45.109 45.100 -0.003 0.000 0.619 51 G HN 2.357 nan 8.290 nan 0.000 0.525 52 G N -1.030 107.795 108.800 0.042 0.000 2.236 52 G HA2 0.506 4.456 3.960 -0.016 0.000 0.231 52 G HA3 0.506 4.456 3.960 -0.016 0.000 0.231 52 G C -0.420 174.585 174.900 0.175 0.000 1.334 52 G CA -0.005 45.164 45.100 0.116 0.000 1.137 52 G HN 1.725 nan 8.290 nan 0.000 0.482 53 F N 0.764 120.715 119.950 0.001 0.000 2.427 53 F HA 0.846 5.363 4.527 -0.018 0.000 0.346 53 F C 0.303 176.104 175.800 0.002 0.000 1.120 53 F CA -1.771 56.230 58.000 0.002 0.000 1.033 53 F CB 0.965 39.967 39.000 0.004 0.000 1.126 53 F HN 0.683 nan 8.300 nan 0.000 0.462 54 I N 0.323 120.995 120.570 0.171 0.000 2.740 54 I HA 0.590 4.750 4.170 -0.016 0.000 0.303 54 I C -0.694 175.492 176.117 0.115 0.000 1.044 54 I CA -1.195 60.156 61.300 0.084 0.000 1.064 54 I CB 2.099 40.116 38.000 0.028 0.000 1.249 54 I HN 0.535 nan 8.210 nan 0.000 0.433 55 K N 4.911 125.365 120.400 0.089 0.000 2.201 55 K HA 0.583 4.894 4.320 -0.016 0.000 0.278 55 K C -0.942 175.682 176.600 0.041 0.000 1.027 55 K CA -0.297 56.038 56.287 0.081 0.000 0.909 55 K CB 1.554 34.103 32.500 0.083 0.000 1.062 55 K HN 0.732 nan 8.250 nan 0.000 0.465 56 V N 1.260 121.199 119.914 0.043 0.000 3.102 56 V HA 0.651 4.761 4.120 -0.016 0.000 0.312 56 V C -0.623 175.482 176.094 0.019 0.000 1.135 56 V CA -1.258 61.053 62.300 0.019 0.000 1.022 56 V CB 1.783 33.630 31.823 0.040 0.000 1.056 56 V HN 0.707 nan 8.190 nan 0.000 0.436 57 R N 1.926 122.407 120.500 -0.031 0.000 2.294 57 R HA 0.541 4.871 4.340 -0.016 0.000 0.319 57 R C -0.561 175.798 176.300 0.098 0.000 0.984 57 R CA -0.513 55.563 56.100 -0.039 0.000 0.861 57 R CB 1.672 31.684 30.300 -0.480 0.000 1.104 57 R HN 0.958 nan 8.270 nan 0.000 0.451 58 Q N 2.127 122.004 119.800 0.129 0.000 2.245 58 Q HA 0.381 4.712 4.340 -0.016 0.000 0.256 58 Q C -1.427 174.646 176.000 0.123 0.000 0.942 58 Q CA -0.575 55.318 55.803 0.151 0.000 0.896 58 Q CB 1.322 30.127 28.738 0.111 0.000 1.272 58 Q HN 0.498 nan 8.270 nan 0.000 0.442 59 Y N 0.857 121.230 120.300 0.122 0.000 2.421 59 Y HA 0.374 4.919 4.550 -0.009 0.000 0.339 59 Y C -1.104 174.840 175.900 0.074 0.000 0.996 59 Y CA -0.995 57.176 58.100 0.119 0.000 1.046 59 Y CB 2.173 40.699 38.460 0.110 0.000 1.226 59 Y HN 0.712 nan 8.280 nan 0.000 0.445 60 D N 1.299 121.828 120.400 0.216 0.000 2.217 60 D HA 0.354 4.984 4.640 -0.016 0.000 0.248 60 D C -0.426 175.945 176.300 0.118 0.000 1.008 60 D CA -0.587 53.492 54.000 0.131 0.000 0.914 60 D CB 1.288 42.137 40.800 0.083 0.000 1.182 60 D HN 0.458 nan 8.370 nan 0.000 0.451 61 Q N -0.254 119.595 119.800 0.081 0.000 2.463 61 Q HA -0.151 4.179 4.340 -0.016 0.000 0.299 61 Q C -1.153 174.882 176.000 0.057 0.000 1.353 61 Q CA 0.483 56.323 55.803 0.061 0.000 0.828 61 Q CB -1.359 27.412 28.738 0.055 0.000 1.157 61 Q HN 0.482 nan 8.270 nan 0.000 0.436 62 I N -0.244 120.357 120.570 0.052 0.000 2.392 62 I HA 0.363 4.523 4.170 -0.016 0.000 0.295 62 I C 0.333 176.459 176.117 0.013 0.000 0.985 62 I CA -1.400 59.914 61.300 0.023 0.000 1.221 62 I CB 1.105 39.100 38.000 -0.007 0.000 1.366 62 I HN 0.108 nan 8.210 nan 0.000 0.467 63 L N 7.526 128.752 121.223 0.006 0.000 2.319 63 L HA 0.508 4.838 4.340 -0.016 0.000 0.280 63 L C -0.640 176.230 176.870 0.000 0.000 1.099 63 L CA 0.468 55.312 54.840 0.007 0.000 0.828 63 L CB 0.312 42.375 42.059 0.007 0.000 1.150 63 L HN 0.433 nan 8.230 nan 0.000 0.442 64 I N 4.461 125.035 120.570 0.007 0.000 2.608 64 I HA 0.376 4.536 4.170 -0.016 0.000 0.295 64 I C -0.631 175.497 176.117 0.019 0.000 1.049 64 I CA -0.673 60.631 61.300 0.007 0.000 1.063 64 I CB 2.088 40.094 38.000 0.009 0.000 1.248 64 I HN 0.619 nan 8.210 nan 0.000 0.424 65 E N 6.320 126.531 120.200 0.018 0.000 2.149 65 E HA 0.437 4.777 4.350 -0.016 0.000 0.255 65 E C -0.982 175.643 176.600 0.042 0.000 0.888 65 E CA -0.375 56.042 56.400 0.028 0.000 0.742 65 E CB 1.850 31.554 29.700 0.007 0.000 1.164 65 E HN 0.410 nan 8.360 nan 0.000 0.422 66 I N 2.390 123.006 120.570 0.077 0.000 2.291 66 I HA 0.079 4.239 4.170 -0.016 0.000 0.292 66 I C 0.343 176.563 176.117 0.172 0.000 1.064 66 I CA -0.586 60.769 61.300 0.091 0.000 1.269 66 I CB 0.881 38.923 38.000 0.070 0.000 1.418 66 I HN 0.715 nan 8.210 nan 0.000 0.485 67 C N 6.183 125.553 119.300 0.116 0.000 4.056 67 C HA -0.191 4.259 4.460 -0.016 0.000 0.302 67 C C 1.714 176.747 174.990 0.072 0.000 1.356 67 C CA 0.642 59.734 59.018 0.122 0.000 2.074 67 C CB -2.268 25.571 27.740 0.165 0.000 1.328 67 C HN 1.302 nan 8.230 nan 0.000 0.684 68 G N 0.459 109.248 108.800 -0.019 0.000 2.377 68 G HA2 -0.287 3.664 3.960 -0.016 0.000 0.250 68 G HA3 -0.287 3.664 3.960 -0.016 0.000 0.250 68 G C -0.175 174.595 174.900 -0.217 0.000 1.039 68 G CA 0.867 45.878 45.100 -0.149 0.000 0.625 68 G HN 1.192 nan 8.290 nan 0.000 0.526 69 H N 1.609 120.681 119.070 0.003 0.000 2.722 69 H HA 0.576 5.122 4.556 -0.016 0.000 0.328 69 H C 0.650 175.980 175.328 0.003 0.000 1.067 69 H CA 0.278 56.328 56.048 0.004 0.000 1.447 69 H CB 0.738 30.503 29.762 0.005 0.000 1.469 69 H HN 0.346 nan 8.280 nan 0.000 0.544 70 K N 1.778 122.228 120.400 0.083 0.000 2.144 70 K HA 0.714 5.025 4.320 -0.016 0.000 0.270 70 K C -0.568 176.068 176.600 0.061 0.000 1.005 70 K CA -0.642 55.677 56.287 0.052 0.000 0.932 70 K CB 1.349 33.864 32.500 0.026 0.000 1.021 70 K HN 0.715 nan 8.250 nan 0.000 0.462 71 A N 2.865 125.712 122.820 0.044 0.000 2.574 71 A HA 0.559 4.869 4.320 -0.016 0.000 0.297 71 A C -1.436 176.165 177.584 0.028 0.000 1.062 71 A CA -0.756 51.303 52.037 0.037 0.000 0.686 71 A CB 1.132 20.154 19.000 0.037 0.000 1.285 71 A HN 0.530 nan 8.150 nan 0.000 0.403 72 I N 1.789 122.374 120.570 0.026 0.000 2.436 72 I HA 0.689 4.849 4.170 -0.016 0.000 0.289 72 I C 0.564 176.698 176.117 0.029 0.000 1.010 72 I CA 0.099 61.414 61.300 0.026 0.000 1.098 72 I CB 1.252 39.268 38.000 0.025 0.000 1.266 72 I HN 0.977 nan 8.210 nan 0.000 0.434 73 G N 4.164 112.984 108.800 0.033 0.000 2.682 73 G HA2 0.448 4.399 3.960 -0.016 0.000 0.303 73 G HA3 0.448 4.399 3.960 -0.016 0.000 0.303 73 G C -1.267 173.665 174.900 0.054 0.000 1.341 73 G CA -0.324 44.800 45.100 0.038 0.000 0.784 73 G HN 0.344 nan 8.290 nan 0.000 0.497 74 T N 0.388 114.977 114.554 0.058 0.000 2.817 74 T HA 0.548 4.888 4.350 -0.016 0.000 0.293 74 T C -0.297 174.450 174.700 0.078 0.000 0.964 74 T CA -0.091 62.057 62.100 0.080 0.000 1.085 74 T CB 1.373 70.282 68.868 0.068 0.000 0.921 74 T HN 0.444 nan 8.240 nan 0.000 0.502 75 V N 4.677 124.656 119.914 0.109 0.000 2.656 75 V HA 0.492 4.602 4.120 -0.016 0.000 0.307 75 V C -0.434 175.749 176.094 0.148 0.000 1.051 75 V CA -0.939 61.414 62.300 0.087 0.000 0.893 75 V CB 1.949 33.792 31.823 0.034 0.000 0.999 75 V HN 0.727 nan 8.190 nan 0.000 0.426 76 L N 4.548 125.836 121.223 0.108 0.000 2.313 76 L HA 0.689 5.019 4.340 -0.016 0.000 0.283 76 L C -0.777 176.149 176.870 0.093 0.000 1.013 76 L CA -0.754 54.158 54.840 0.120 0.000 0.816 76 L CB 1.923 44.029 42.059 0.077 0.000 1.236 76 L HN 0.332 nan 8.230 nan 0.000 0.419 77 V N 2.287 122.269 119.914 0.113 0.000 2.495 77 V HA 0.949 5.059 4.120 -0.016 0.000 0.298 77 V C 0.345 176.444 176.094 0.009 0.000 1.031 77 V CA -0.154 62.175 62.300 0.047 0.000 0.871 77 V CB 1.572 33.425 31.823 0.050 0.000 0.988 77 V HN 1.000 nan 8.190 nan 0.000 0.432 78 G N 4.929 113.722 108.800 -0.012 0.000 2.341 78 G HA2 0.378 4.329 3.960 -0.016 0.000 0.299 78 G HA3 0.378 4.329 3.960 -0.016 0.000 0.299 78 G C -2.996 171.891 174.900 -0.023 0.000 1.274 78 G CA -0.359 44.725 45.100 -0.026 0.000 0.853 78 G HN 0.393 nan 8.290 nan 0.000 0.493 79 P HA 0.159 nan 4.420 nan 0.000 0.246 79 P C 0.453 177.742 177.300 -0.018 0.000 1.686 79 P CA 0.361 63.447 63.100 -0.023 0.000 0.867 79 P CB -0.235 31.449 31.700 -0.028 0.000 1.733 80 T N 1.098 115.645 114.554 -0.013 0.000 2.899 80 T HA 0.230 4.570 4.350 -0.016 0.000 0.295 80 T C -1.230 173.462 174.700 -0.012 0.000 1.033 80 T CA -1.318 60.776 62.100 -0.009 0.000 1.084 80 T CB 0.520 69.386 68.868 -0.004 0.000 0.979 80 T HN -0.018 nan 8.240 nan 0.000 0.532 81 P HA 0.117 nan 4.420 nan 0.000 0.218 81 P C -0.439 176.855 177.300 -0.010 0.000 1.152 81 P CA 0.443 63.536 63.100 -0.012 0.000 0.826 81 P CB 0.100 31.793 31.700 -0.012 0.000 0.790 82 V N -2.004 117.905 119.914 -0.008 0.000 3.102 82 V HA 0.423 4.533 4.120 -0.016 0.000 0.312 82 V C -0.407 175.683 176.094 -0.006 0.000 1.135 82 V CA -1.225 61.071 62.300 -0.007 0.000 1.022 82 V CB 1.915 33.734 31.823 -0.006 0.000 1.056 82 V HN -0.172 nan 8.190 nan 0.000 0.436 83 N N 1.271 119.967 118.700 -0.006 0.000 2.479 83 N HA 0.672 5.402 4.740 -0.016 0.000 0.285 83 N C -1.117 174.392 175.510 -0.002 0.000 1.075 83 N CA -0.140 52.907 53.050 -0.005 0.000 0.967 83 N CB 2.148 40.631 38.487 -0.007 0.000 1.137 83 N HN 0.602 nan 8.380 nan 0.000 0.472 84 I N 2.551 123.121 120.570 0.000 0.000 2.465 84 I HA 0.318 4.479 4.170 -0.016 0.000 0.291 84 I C -0.443 175.677 176.117 0.004 0.000 1.014 84 I CA -0.632 60.669 61.300 0.002 0.000 1.093 84 I CB 1.892 39.894 38.000 0.003 0.000 1.267 84 I HN 0.199 nan 8.210 nan 0.000 0.431 85 I N 5.413 125.985 120.570 0.003 0.000 2.328 85 I HA 0.433 4.593 4.170 -0.016 0.000 0.287 85 I C 0.717 176.836 176.117 0.003 0.000 1.012 85 I CA -0.082 61.220 61.300 0.005 0.000 1.195 85 I CB 0.581 38.583 38.000 0.004 0.000 1.350 85 I HN 0.635 nan 8.210 nan 0.000 0.464 86 G N 5.442 114.246 108.800 0.007 0.000 2.613 86 G HA2 0.406 4.357 3.960 -0.016 0.000 0.303 86 G HA3 0.406 4.357 3.960 -0.016 0.000 0.303 86 G C 0.792 175.695 174.900 0.006 0.000 1.312 86 G CA -0.569 44.535 45.100 0.006 0.000 1.036 86 G HN 0.546 nan 8.290 nan 0.000 0.513 87 R N 0.108 120.612 120.500 0.005 0.000 2.249 87 R HA -0.127 4.203 4.340 -0.016 0.000 0.230 87 R C 2.146 178.450 176.300 0.007 0.000 1.121 87 R CA 1.332 57.435 56.100 0.005 0.000 0.997 87 R CB -0.032 30.271 30.300 0.005 0.000 0.867 87 R HN 0.660 nan 8.270 nan 0.000 0.465 88 N N 0.713 119.419 118.700 0.011 0.000 2.331 88 N HA -0.142 4.589 4.740 -0.016 0.000 0.180 88 N C 1.508 177.026 175.510 0.013 0.000 1.019 88 N CA 1.176 54.235 53.050 0.014 0.000 0.881 88 N CB -0.163 38.335 38.487 0.019 0.000 0.972 88 N HN 0.274 nan 8.380 nan 0.000 0.435 89 L N -0.110 121.119 121.223 0.011 0.000 2.425 89 L HA 0.250 4.581 4.340 -0.016 0.000 0.215 89 L C 2.301 179.172 176.870 0.000 0.000 1.065 89 L CA 0.009 54.855 54.840 0.010 0.000 0.842 89 L CB -0.102 41.965 42.059 0.013 0.000 1.033 89 L HN -0.029 nan 8.230 nan 0.000 0.474 90 L N 0.174 121.395 121.223 -0.004 0.000 2.187 90 L HA -0.179 4.152 4.340 -0.016 0.000 0.213 90 L C 2.630 179.489 176.870 -0.018 0.000 1.100 90 L CA 1.796 56.627 54.840 -0.014 0.000 0.765 90 L CB -0.863 41.190 42.059 -0.011 0.000 0.904 90 L HN 0.451 nan 8.230 nan 0.000 0.437 91 T N -4.047 110.502 114.554 -0.009 0.000 2.985 91 T HA -0.198 4.142 4.350 -0.016 0.000 0.266 91 T C 1.743 176.437 174.700 -0.009 0.000 1.076 91 T CA 0.726 62.821 62.100 -0.007 0.000 1.135 91 T CB -0.026 68.842 68.868 -0.000 0.000 0.890 91 T HN 0.290 nan 8.240 nan 0.000 0.480 92 Q N 0.965 120.761 119.800 -0.006 0.000 2.137 92 Q HA 0.155 4.485 4.340 -0.016 0.000 0.198 92 Q C 2.151 178.143 176.000 -0.012 0.000 0.960 92 Q CA 0.945 56.748 55.803 -0.000 0.000 0.847 92 Q CB -0.233 28.512 28.738 0.011 0.000 0.915 92 Q HN 0.857 nan 8.270 nan 0.000 0.448 93 I N -4.358 116.188 120.570 -0.041 0.000 3.684 93 I HA 0.371 4.531 4.170 -0.016 0.000 0.304 93 I C 0.886 176.917 176.117 -0.144 0.000 1.278 93 I CA 0.658 61.891 61.300 -0.112 0.000 1.272 93 I CB 0.038 37.936 38.000 -0.170 0.000 1.029 93 I HN 0.213 nan 8.210 nan 0.000 0.458 94 G N 1.334 110.089 108.800 -0.075 0.000 2.132 94 G HA2 -0.280 3.670 3.960 -0.016 0.000 0.228 94 G HA3 -0.280 3.670 3.960 -0.016 0.000 0.228 94 G C 0.224 175.091 174.900 -0.054 0.000 1.000 94 G CA -0.002 45.064 45.100 -0.057 0.000 0.693 94 G HN 0.569 nan 8.290 nan 0.000 0.515 95 C N 1.950 121.217 119.300 -0.054 0.000 2.637 95 C HA 0.780 5.230 4.460 -0.016 0.000 0.418 95 C C 1.188 176.168 174.990 -0.017 0.000 1.319 95 C CA 0.988 59.982 59.018 -0.040 0.000 1.949 95 C CB -0.264 27.451 27.740 -0.041 0.000 2.639 95 C HN 1.182 nan 8.230 nan 0.000 0.594 96 T N 4.584 119.134 114.554 -0.006 0.000 2.896 96 T HA 0.607 4.947 4.350 -0.016 0.000 0.297 96 T C -1.051 173.664 174.700 0.025 0.000 1.108 96 T CA -0.887 61.219 62.100 0.009 0.000 1.004 96 T CB 1.187 70.059 68.868 0.007 0.000 1.159 96 T HN 0.443 nan 8.240 nan 0.000 0.499 97 L N 2.291 123.542 121.223 0.047 0.000 2.307 97 L HA 0.618 4.948 4.340 -0.016 0.000 0.282 97 L C -0.182 176.761 176.870 0.120 0.000 1.051 97 L CA -0.418 54.472 54.840 0.083 0.000 0.804 97 L CB 1.110 43.229 42.059 0.099 0.000 1.197 97 L HN 0.766 nan 8.230 nan 0.000 0.431 98 N N 3.724 122.515 118.700 0.151 0.000 2.235 98 N HA 0.668 5.398 4.740 -0.016 0.000 0.293 98 N C -1.305 174.362 175.510 0.263 0.000 1.083 98 N CA -0.150 52.982 53.050 0.136 0.000 0.801 98 N CB 2.875 41.402 38.487 0.067 0.000 1.559 98 N HN 0.470 nan 8.380 nan 0.000 0.472 99 F N 0.000 119.946 119.950 -0.006 0.000 2.286 99 F HA 0.000 4.517 4.527 -0.016 0.000 0.279 99 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 99 F CB 0.000 38.991 39.000 -0.015 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574