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 3dhi_1_E DATA FIRST_RESID 1 DATA SEQUENCE MSTLADQALH NNNVGPIIRA GDLVEPVIET AEIDNPGKEI TVEDRRAYVR DATA SEQUENCE IAAEGELILT RKTLEEQLGR PFNMQELEIN LASFAGQIQA DEDQIRFYFD DATA SEQUENCE KTM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 S N 0.393 116.097 115.700 0.006 0.000 2.414 2 S HA -0.169 4.301 4.470 0.000 0.000 0.225 2 S C 1.476 176.079 174.600 0.006 0.000 1.041 2 S CA 3.001 61.205 58.200 0.006 0.000 1.114 2 S CB -1.141 62.060 63.200 0.001 0.000 1.064 2 S HN 0.693 nan 8.310 nan 0.000 0.420 3 T N 2.672 117.226 114.554 0.000 0.000 2.652 3 T HA -0.027 4.323 4.350 0.000 0.000 0.267 3 T C 1.810 176.514 174.700 0.006 0.000 1.039 3 T CA 1.503 63.601 62.100 -0.003 0.000 1.153 3 T CB -0.764 68.100 68.868 -0.006 0.000 0.863 3 T HN 0.315 nan 8.240 nan 0.000 0.428 4 L N 1.236 122.464 121.223 0.009 0.000 2.012 4 L HA -0.043 4.297 4.340 0.000 0.000 0.210 4 L C 2.583 179.467 176.870 0.023 0.000 1.073 4 L CA 2.099 56.947 54.840 0.013 0.000 0.748 4 L CB -0.902 41.164 42.059 0.011 0.000 0.891 4 L HN 0.243 nan 8.230 nan 0.000 0.431 5 A N -1.260 121.575 122.820 0.024 0.000 1.930 5 A HA -0.172 4.148 4.320 0.000 0.000 0.217 5 A C 1.992 179.612 177.584 0.060 0.000 1.175 5 A CA 1.604 53.660 52.037 0.032 0.000 0.627 5 A CB -0.709 18.305 19.000 0.024 0.000 0.815 5 A HN 0.524 nan 8.150 nan 0.000 0.443 6 D N -0.241 120.200 120.400 0.068 0.000 2.117 6 D HA -0.152 4.489 4.640 0.000 0.000 0.197 6 D C 2.162 178.562 176.300 0.167 0.000 0.987 6 D CA 1.465 55.542 54.000 0.128 0.000 0.829 6 D CB -0.368 40.442 40.800 0.017 0.000 0.961 6 D HN 0.608 nan 8.370 nan 0.000 0.460 7 Q N 0.165 120.008 119.800 0.073 0.000 2.119 7 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 7 Q C 2.156 178.204 176.000 0.079 0.000 0.972 7 Q CA 1.289 57.130 55.803 0.064 0.000 0.847 7 Q CB -0.039 28.717 28.738 0.030 0.000 0.903 7 Q HN 0.205 nan 8.270 nan 0.000 0.433 8 A N 0.582 123.440 122.820 0.063 0.000 1.898 8 A HA -0.145 4.175 4.320 0.000 0.000 0.216 8 A C 1.977 179.581 177.584 0.034 0.000 1.181 8 A CA 0.955 53.019 52.037 0.044 0.000 0.620 8 A CB -0.446 18.571 19.000 0.029 0.000 0.819 8 A HN 0.329 nan 8.150 nan 0.000 0.442 9 L N -0.519 120.728 121.223 0.039 0.000 2.072 9 L HA -0.006 4.334 4.340 0.000 0.000 0.205 9 L C 0.692 177.478 176.870 -0.140 0.000 1.079 9 L CA 1.506 56.313 54.840 -0.056 0.000 0.752 9 L CB -0.812 41.197 42.059 -0.083 0.000 0.906 9 L HN 0.486 nan 8.230 nan 0.000 0.436 10 H N 1.413 120.465 119.070 -0.030 0.000 2.970 10 H HA 0.251 4.807 4.556 0.000 0.000 0.226 10 H C -0.165 175.153 175.328 -0.017 0.000 1.909 10 H CA -0.165 55.863 56.048 -0.034 0.000 1.388 10 H CB -0.932 28.815 29.762 -0.025 0.000 1.773 10 H HN 0.450 nan 8.280 nan 0.000 0.559 11 N N -0.091 118.622 118.700 0.022 0.000 2.381 11 N HA 0.156 4.896 4.740 0.000 0.000 0.294 11 N C -0.536 175.007 175.510 0.056 0.000 1.216 11 N CA -0.865 52.219 53.050 0.057 0.000 0.803 11 N CB 1.571 40.101 38.487 0.071 0.000 1.372 11 N HN 0.242 nan 8.380 nan 0.000 0.500 12 N N -0.575 118.215 118.700 0.150 0.000 2.416 12 N HA 0.146 4.886 4.740 0.000 0.000 0.267 12 N C -1.235 174.516 175.510 0.402 0.000 1.294 12 N CA -0.412 52.825 53.050 0.313 0.000 0.891 12 N CB 0.191 38.819 38.487 0.236 0.000 1.238 12 N HN 0.511 nan 8.380 nan 0.000 0.508 13 N N 1.046 119.933 118.700 0.310 0.000 2.470 13 N HA 0.253 4.993 4.740 0.000 0.000 0.268 13 N C -0.638 174.911 175.510 0.065 0.000 1.136 13 N CA -0.294 52.852 53.050 0.159 0.000 0.961 13 N CB 1.112 39.661 38.487 0.105 0.000 1.067 13 N HN -0.027 nan 8.380 nan 0.000 0.468 14 V N -0.628 119.244 119.914 -0.069 0.000 2.962 14 V HA 1.046 5.166 4.120 0.000 0.000 0.313 14 V C 0.323 176.328 176.094 -0.149 0.000 1.099 14 V CA -0.603 61.573 62.300 -0.206 0.000 0.971 14 V CB 1.395 33.034 31.823 -0.307 0.000 1.028 14 V HN 0.821 nan 8.190 nan 0.000 0.430 15 G N 1.941 110.561 108.800 -0.299 0.000 2.359 15 G HA2 0.373 4.333 3.960 0.000 0.000 0.314 15 G HA3 0.373 4.333 3.960 0.000 0.000 0.314 15 G C -3.596 170.795 174.900 -0.849 0.000 1.364 15 G CA -0.191 44.555 45.100 -0.591 0.000 0.978 15 G HN 0.836 nan 8.290 nan 0.000 0.615 16 P HA 0.585 nan 4.420 nan 0.000 0.278 16 P C -0.754 176.422 177.300 -0.206 0.000 1.238 16 P CA -0.316 62.455 63.100 -0.550 0.000 0.794 16 P CB 1.408 32.931 31.700 -0.295 0.000 0.955 17 I N 3.616 124.127 120.570 -0.099 0.000 2.354 17 I HA 0.242 4.412 4.170 0.000 0.000 0.286 17 I C 0.209 176.331 176.117 0.009 0.000 1.007 17 I CA -0.389 60.884 61.300 -0.044 0.000 1.167 17 I CB 0.643 38.565 38.000 -0.129 0.000 1.320 17 I HN 0.131 nan 8.210 nan 0.000 0.458 18 I N 6.372 126.972 120.570 0.050 0.000 2.359 18 I HA 0.353 4.523 4.170 0.000 0.000 0.294 18 I C 0.523 176.698 176.117 0.097 0.000 0.987 18 I CA -0.711 60.627 61.300 0.064 0.000 1.225 18 I CB 1.345 39.373 38.000 0.047 0.000 1.366 18 I HN 0.616 nan 8.210 nan 0.000 0.466 19 R N 4.777 125.331 120.500 0.089 0.000 2.438 19 R HA 0.625 4.965 4.340 0.000 0.000 0.287 19 R C 0.033 176.378 176.300 0.074 0.000 1.077 19 R CA -0.596 55.563 56.100 0.098 0.000 1.034 19 R CB 0.515 30.859 30.300 0.073 0.000 0.993 19 R HN 0.630 nan 8.270 nan 0.000 0.459 20 A N 2.571 125.435 122.820 0.072 0.000 2.608 20 A HA 0.350 4.670 4.320 0.000 0.000 0.239 20 A C 0.856 178.462 177.584 0.036 0.000 1.018 20 A CA 1.051 53.114 52.037 0.043 0.000 0.766 20 A CB -0.658 18.361 19.000 0.033 0.000 0.928 20 A HN 1.156 nan 8.150 nan 0.000 0.512 21 G N 1.373 110.189 108.800 0.026 0.000 2.368 21 G HA2 0.308 4.268 3.960 0.000 0.000 0.269 21 G HA3 0.308 4.268 3.960 0.000 0.000 0.269 21 G C -0.046 174.864 174.900 0.016 0.000 1.291 21 G CA 0.360 45.474 45.100 0.024 0.000 0.903 21 G HN 0.919 nan 8.290 nan 0.000 0.483 22 D N 0.002 120.413 120.400 0.018 0.000 2.355 22 D HA 0.045 4.685 4.640 0.000 0.000 0.218 22 D C 1.884 178.180 176.300 -0.008 0.000 1.004 22 D CA 0.249 54.254 54.000 0.007 0.000 0.880 22 D CB 0.274 41.081 40.800 0.013 0.000 0.911 22 D HN 0.182 nan 8.370 nan 0.000 0.528 23 L N 0.560 121.782 121.223 -0.001 0.000 2.567 23 L HA 0.109 4.449 4.340 0.000 0.000 0.225 23 L C 2.177 179.035 176.870 -0.021 0.000 1.119 23 L CA 0.218 55.043 54.840 -0.024 0.000 0.871 23 L CB 0.065 42.123 42.059 -0.000 0.000 1.036 23 L HN -0.032 nan 8.230 nan 0.000 0.459 24 V N 0.092 120.003 119.914 -0.005 0.000 2.223 24 V HA -0.239 3.881 4.120 0.000 0.000 0.244 24 V C 2.544 178.630 176.094 -0.014 0.000 1.045 24 V CA 1.604 63.903 62.300 -0.001 0.000 1.000 24 V CB -0.245 31.581 31.823 0.005 0.000 0.635 24 V HN 0.377 nan 8.190 nan 0.000 0.445 25 E N -0.385 119.804 120.200 -0.018 0.000 2.051 25 E HA -0.158 4.192 4.350 0.000 0.000 0.192 25 E C 0.325 176.904 176.600 -0.034 0.000 0.991 25 E CA 1.674 58.061 56.400 -0.022 0.000 0.799 25 E CB -1.872 27.817 29.700 -0.020 0.000 0.748 25 E HN 0.501 nan 8.360 nan 0.000 0.449 26 P HA -0.108 nan 4.420 nan 0.000 0.216 26 P C 1.757 179.013 177.300 -0.073 0.000 1.150 26 P CA 0.929 63.984 63.100 -0.075 0.000 0.837 26 P CB 0.056 31.686 31.700 -0.117 0.000 0.786 27 V N -0.696 119.181 119.914 -0.061 0.000 2.379 27 V HA -0.203 3.917 4.120 0.000 0.000 0.245 27 V C 2.311 178.393 176.094 -0.020 0.000 1.044 27 V CA 1.429 63.706 62.300 -0.038 0.000 1.036 27 V CB -1.002 30.810 31.823 -0.017 0.000 0.664 27 V HN 0.046 nan 8.190 nan 0.000 0.453 28 I N 0.171 120.730 120.570 -0.018 0.000 2.127 28 I HA -0.307 3.863 4.170 0.000 0.000 0.241 28 I C 2.562 178.672 176.117 -0.012 0.000 1.075 28 I CA 1.962 63.254 61.300 -0.012 0.000 1.334 28 I CB -0.446 37.547 38.000 -0.012 0.000 1.040 28 I HN 0.379 nan 8.210 nan 0.000 0.405 29 E N 0.110 120.298 120.200 -0.019 0.000 2.085 29 E HA -0.198 4.153 4.350 0.000 0.000 0.194 29 E C 2.133 178.724 176.600 -0.015 0.000 0.994 29 E CA 1.901 58.291 56.400 -0.017 0.000 0.801 29 E CB -0.219 29.467 29.700 -0.024 0.000 0.743 29 E HN 0.468 nan 8.360 nan 0.000 0.453 30 T N 0.791 115.332 114.554 -0.022 0.000 2.777 30 T HA -0.139 4.211 4.350 0.000 0.000 0.266 30 T C 2.006 176.709 174.700 0.005 0.000 1.040 30 T CA 1.136 63.227 62.100 -0.015 0.000 1.141 30 T CB -0.242 68.609 68.868 -0.029 0.000 0.868 30 T HN 0.272 nan 8.240 nan 0.000 0.444 31 A N 1.656 124.483 122.820 0.011 0.000 1.908 31 A HA -0.177 4.143 4.320 0.000 0.000 0.218 31 A C 2.189 179.783 177.584 0.017 0.000 1.181 31 A CA 1.814 53.865 52.037 0.023 0.000 0.627 31 A CB -0.572 18.439 19.000 0.018 0.000 0.818 31 A HN 0.584 nan 8.150 nan 0.000 0.445 32 E N -0.380 119.825 120.200 0.008 0.000 2.031 32 E HA -0.155 4.195 4.350 0.000 0.000 0.193 32 E C 1.919 178.523 176.600 0.007 0.000 0.994 32 E CA 1.388 57.792 56.400 0.007 0.000 0.800 32 E CB -0.306 29.395 29.700 0.002 0.000 0.752 32 E HN 0.695 nan 8.360 nan 0.000 0.447 33 I N 1.373 121.945 120.570 0.004 0.000 2.226 33 I HA -0.232 3.938 4.170 0.000 0.000 0.245 33 I C 1.485 177.606 176.117 0.007 0.000 1.100 33 I CA 1.046 62.348 61.300 0.003 0.000 1.374 33 I CB -0.070 37.929 38.000 -0.001 0.000 1.057 33 I HN -0.006 nan 8.210 nan 0.000 0.413 34 D N 0.546 120.953 120.400 0.011 0.000 2.340 34 D HA -0.007 4.633 4.640 0.000 0.000 0.220 34 D C -0.014 176.297 176.300 0.018 0.000 1.039 34 D CA 0.577 54.585 54.000 0.014 0.000 0.866 34 D CB -0.226 40.584 40.800 0.017 0.000 0.913 34 D HN 0.368 nan 8.370 nan 0.000 0.523 35 N N 1.034 119.746 118.700 0.020 0.000 2.723 35 N HA 0.168 4.908 4.740 0.000 0.000 0.290 35 N C -2.680 172.841 175.510 0.018 0.000 1.882 35 N CA -0.976 52.087 53.050 0.023 0.000 0.851 35 N CB 1.685 40.191 38.487 0.032 0.000 1.234 35 N HN -0.006 nan 8.380 nan 0.000 0.491 36 P HA 0.109 nan 4.420 nan 0.000 0.269 36 P C 0.931 178.239 177.300 0.014 0.000 1.209 36 P CA 0.596 63.703 63.100 0.012 0.000 0.776 36 P CB 0.841 32.546 31.700 0.009 0.000 0.876 37 G N 1.335 110.143 108.800 0.013 0.000 2.187 37 G HA2 -0.231 3.729 3.960 0.000 0.000 0.261 37 G HA3 -0.231 3.729 3.960 0.000 0.000 0.261 37 G C 0.070 174.982 174.900 0.020 0.000 1.000 37 G CA 0.170 45.279 45.100 0.015 0.000 0.718 37 G HN 0.582 nan 8.290 nan 0.000 0.519 38 K N 0.477 120.890 120.400 0.021 0.000 2.244 38 K HA 0.333 4.653 4.320 0.000 0.000 0.260 38 K C 0.061 176.674 176.600 0.022 0.000 0.951 38 K CA -0.711 55.591 56.287 0.025 0.000 0.826 38 K CB 1.837 34.355 32.500 0.031 0.000 1.108 38 K HN 0.421 nan 8.250 nan 0.000 0.433 39 E N 4.196 124.409 120.200 0.022 0.000 2.324 39 E HA 0.067 4.417 4.350 0.000 0.000 0.271 39 E C -0.535 176.076 176.600 0.019 0.000 1.028 39 E CA -0.360 56.052 56.400 0.019 0.000 0.890 39 E CB 0.554 30.266 29.700 0.020 0.000 1.004 39 E HN 0.295 nan 8.360 nan 0.000 0.431 40 I N 4.535 125.114 120.570 0.014 0.000 2.336 40 I HA 0.121 4.291 4.170 0.000 0.000 0.292 40 I C 0.647 176.769 176.117 0.008 0.000 0.991 40 I CA -0.438 60.869 61.300 0.011 0.000 1.227 40 I CB 0.930 38.935 38.000 0.009 0.000 1.366 40 I HN 0.484 nan 8.210 nan 0.000 0.466 41 T N 3.619 118.177 114.554 0.008 0.000 2.859 41 T HA 0.771 5.121 4.350 0.000 0.000 0.281 41 T C -0.365 174.337 174.700 0.003 0.000 1.005 41 T CA -0.691 61.413 62.100 0.007 0.000 1.025 41 T CB 2.017 70.892 68.868 0.012 0.000 0.977 41 T HN 0.232 nan 8.240 nan 0.000 0.458 42 V N 2.615 122.530 119.914 0.001 0.000 2.577 42 V HA 0.445 4.565 4.120 0.000 0.000 0.303 42 V C -0.505 175.587 176.094 -0.003 0.000 1.042 42 V CA -0.826 61.473 62.300 -0.001 0.000 0.872 42 V CB 1.727 33.547 31.823 -0.005 0.000 0.998 42 V HN 1.000 nan 8.190 nan 0.000 0.423 43 E N 2.624 122.824 120.200 0.001 0.000 2.145 43 E HA 0.372 4.722 4.350 0.000 0.000 0.270 43 E C -1.304 175.270 176.600 -0.043 0.000 0.906 43 E CA -0.678 55.715 56.400 -0.012 0.000 0.761 43 E CB 2.252 31.956 29.700 0.007 0.000 1.116 43 E HN 0.659 nan 8.360 nan 0.000 0.408 44 D N 2.557 122.914 120.400 -0.072 0.000 2.359 44 D HA 0.118 4.758 4.640 0.000 0.000 0.230 44 D C 0.027 176.212 176.300 -0.191 0.000 1.118 44 D CA -0.443 53.491 54.000 -0.110 0.000 0.844 44 D CB 0.596 41.352 40.800 -0.074 0.000 1.059 44 D HN 0.186 nan 8.370 nan 0.000 0.493 45 R N 3.457 123.742 120.500 -0.358 0.000 2.546 45 R HA 0.237 4.578 4.340 0.000 0.000 0.320 45 R C 1.242 177.328 176.300 -0.357 0.000 1.021 45 R CA -0.274 55.532 56.100 -0.490 0.000 1.088 45 R CB -0.317 29.364 30.300 -1.032 0.000 1.278 45 R HN 0.702 nan 8.270 nan 0.000 0.557 46 R N -0.431 119.939 120.500 -0.216 0.000 1.384 46 R HA -0.345 3.995 4.340 0.000 0.000 0.053 46 R C 1.251 177.502 176.300 -0.083 0.000 0.951 46 R CA 1.990 58.020 56.100 -0.118 0.000 1.970 46 R CB -1.732 28.516 30.300 -0.087 0.000 0.294 46 R HN 0.278 nan 8.270 nan 0.000 0.723 47 A N -0.382 122.384 122.820 -0.089 0.000 2.119 47 A HA 0.151 4.471 4.320 0.000 0.000 0.216 47 A C 0.464 178.120 177.584 0.120 0.000 1.152 47 A CA 1.458 53.509 52.037 0.023 0.000 0.708 47 A CB -0.059 18.987 19.000 0.078 0.000 0.805 47 A HN 0.615 nan 8.150 nan 0.000 0.460 48 Y N -3.356 116.940 120.300 -0.006 0.000 2.624 48 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 48 Y C -1.129 174.764 175.900 -0.013 0.000 1.155 48 Y CA -1.897 56.198 58.100 -0.008 0.000 1.046 48 Y CB 0.826 39.280 38.460 -0.010 0.000 1.316 48 Y HN 0.355 nan 8.280 nan 0.000 0.457 49 V N 0.640 120.678 119.914 0.207 0.000 2.540 49 V HA 0.688 4.809 4.120 0.000 0.000 0.302 49 V C -0.573 175.626 176.094 0.175 0.000 1.035 49 V CA -1.089 61.279 62.300 0.113 0.000 0.873 49 V CB 1.677 33.522 31.823 0.035 0.000 0.992 49 V HN 1.043 nan 8.190 nan 0.000 0.428 50 R N 4.551 125.143 120.500 0.153 0.000 2.204 50 R HA 0.675 5.016 4.340 0.000 0.000 0.341 50 R C -1.175 175.139 176.300 0.024 0.000 1.035 50 R CA -0.496 55.664 56.100 0.100 0.000 0.887 50 R CB 0.657 31.040 30.300 0.139 0.000 1.114 50 R HN 0.889 nan 8.270 nan 0.000 0.473 51 I N 3.822 124.380 120.570 -0.021 0.000 2.378 51 I HA 0.541 4.711 4.170 0.000 0.000 0.291 51 I C -0.281 175.796 176.117 -0.067 0.000 0.992 51 I CA -0.568 60.710 61.300 -0.038 0.000 1.154 51 I CB 1.976 39.949 38.000 -0.045 0.000 1.315 51 I HN 0.697 nan 8.210 nan 0.000 0.448 52 A N 4.687 127.486 122.820 -0.035 0.000 2.572 52 A HA 0.979 5.299 4.320 0.000 0.000 0.295 52 A C -1.315 176.268 177.584 -0.002 0.000 1.072 52 A CA -0.508 51.510 52.037 -0.032 0.000 0.691 52 A CB 1.867 20.857 19.000 -0.016 0.000 1.291 52 A HN 0.816 nan 8.150 nan 0.000 0.404 53 A N 0.221 123.046 122.820 0.008 0.000 2.532 53 A HA 0.787 5.107 4.320 0.000 0.000 0.290 53 A C -0.673 176.940 177.584 0.048 0.000 1.143 53 A CA -0.476 51.579 52.037 0.031 0.000 0.728 53 A CB 1.081 20.103 19.000 0.038 0.000 1.317 53 A HN 1.058 nan 8.150 nan 0.000 0.414 54 E N 0.154 120.391 120.200 0.062 0.000 2.257 54 E HA 0.437 4.787 4.350 0.000 0.000 0.278 54 E C 1.188 177.849 176.600 0.101 0.000 1.049 54 E CA 1.470 57.923 56.400 0.088 0.000 0.876 54 E CB 0.077 29.823 29.700 0.077 0.000 1.035 54 E HN 1.856 nan 8.360 nan 0.000 0.419 55 G N 4.141 113.026 108.800 0.143 0.000 2.550 55 G HA2 -0.366 3.594 3.960 0.000 0.000 0.233 55 G HA3 -0.366 3.594 3.960 0.000 0.000 0.233 55 G C 0.268 175.244 174.900 0.127 0.000 1.170 55 G CA 0.540 45.741 45.100 0.168 0.000 0.693 55 G HN 0.667 nan 8.290 nan 0.000 0.512 56 E N -0.854 119.405 120.200 0.099 0.000 2.352 56 E HA 0.688 5.038 4.350 0.000 0.000 0.280 56 E C -1.797 174.862 176.600 0.097 0.000 0.930 56 E CA -0.781 55.684 56.400 0.109 0.000 0.765 56 E CB 1.732 31.491 29.700 0.099 0.000 1.219 56 E HN 0.609 nan 8.360 nan 0.000 0.434 57 L N 5.344 126.650 121.223 0.139 0.000 2.516 57 L HA 0.518 4.858 4.340 0.000 0.000 0.267 57 L C -1.637 175.346 176.870 0.188 0.000 0.957 57 L CA -0.707 54.224 54.840 0.152 0.000 0.860 57 L CB 1.247 43.400 42.059 0.157 0.000 1.265 57 L HN 0.529 nan 8.230 nan 0.000 0.403 58 I N 5.428 126.062 120.570 0.107 0.000 2.460 58 I HA 0.439 4.609 4.170 0.000 0.000 0.298 58 I C -0.522 175.643 176.117 0.080 0.000 0.989 58 I CA -0.603 60.732 61.300 0.058 0.000 1.173 58 I CB 1.808 39.818 38.000 0.016 0.000 1.338 58 I HN 0.549 nan 8.210 nan 0.000 0.456 59 L N 4.863 126.123 121.223 0.063 0.000 2.376 59 L HA 0.372 4.712 4.340 0.000 0.000 0.275 59 L C 0.241 177.132 176.870 0.035 0.000 0.987 59 L CA -0.560 54.321 54.840 0.067 0.000 0.828 59 L CB 2.086 44.217 42.059 0.120 0.000 1.249 59 L HN 0.655 nan 8.230 nan 0.000 0.409 60 T N -1.533 113.039 114.554 0.030 0.000 2.909 60 T HA 0.286 4.636 4.350 0.000 0.000 0.286 60 T C 1.001 175.740 174.700 0.064 0.000 1.002 60 T CA -0.704 61.415 62.100 0.031 0.000 1.074 60 T CB 2.109 70.988 68.868 0.018 0.000 0.984 60 T HN 0.644 nan 8.240 nan 0.000 0.495 61 R N 1.207 121.764 120.500 0.095 0.000 2.091 61 R HA -0.134 4.206 4.340 0.000 0.000 0.238 61 R C 2.242 178.624 176.300 0.136 0.000 1.136 61 R CA 1.555 57.763 56.100 0.180 0.000 0.959 61 R CB -0.256 30.130 30.300 0.145 0.000 0.856 61 R HN 0.798 nan 8.270 nan 0.000 0.437 62 K N -0.319 120.125 120.400 0.073 0.000 2.057 62 K HA -0.110 4.211 4.320 0.000 0.000 0.207 62 K C 1.701 178.319 176.600 0.029 0.000 1.049 62 K CA 1.962 58.279 56.287 0.050 0.000 0.931 62 K CB -0.103 32.416 32.500 0.030 0.000 0.714 62 K HN 0.190 nan 8.250 nan 0.000 0.440 63 T N 2.225 116.788 114.554 0.015 0.000 2.777 63 T HA -0.089 4.261 4.350 0.000 0.000 0.266 63 T C 1.955 176.632 174.700 -0.039 0.000 1.040 63 T CA 1.141 63.237 62.100 -0.007 0.000 1.141 63 T CB -0.133 68.732 68.868 -0.005 0.000 0.868 63 T HN 0.151 nan 8.240 nan 0.000 0.444 64 L N 0.720 121.907 121.223 -0.061 0.000 2.012 64 L HA -0.148 4.192 4.340 0.000 0.000 0.210 64 L C 2.832 179.563 176.870 -0.231 0.000 1.073 64 L CA 1.628 56.349 54.840 -0.198 0.000 0.748 64 L CB -0.483 41.380 42.059 -0.327 0.000 0.891 64 L HN 0.365 nan 8.230 nan 0.000 0.431 65 E N 0.267 120.415 120.200 -0.088 0.000 2.058 65 E HA -0.319 4.031 4.350 0.000 0.000 0.194 65 E C 2.062 178.649 176.600 -0.021 0.000 0.997 65 E CA 1.720 58.119 56.400 -0.002 0.000 0.801 65 E CB 0.003 29.773 29.700 0.117 0.000 0.746 65 E HN 0.458 nan 8.360 nan 0.000 0.450 66 E N -0.389 119.800 120.200 -0.018 0.000 2.058 66 E HA -0.239 4.112 4.350 0.000 0.000 0.194 66 E C 2.184 178.764 176.600 -0.033 0.000 0.997 66 E CA 1.414 57.804 56.400 -0.017 0.000 0.801 66 E CB 0.113 29.807 29.700 -0.010 0.000 0.746 66 E HN 0.247 nan 8.360 nan 0.000 0.450 67 Q N -0.006 119.761 119.800 -0.056 0.000 2.230 67 Q HA -0.052 4.288 4.340 0.000 0.000 0.202 67 Q C 2.328 178.285 176.000 -0.072 0.000 0.963 67 Q CA 0.672 56.439 55.803 -0.060 0.000 0.866 67 Q CB -0.038 28.661 28.738 -0.066 0.000 0.931 67 Q HN 0.409 nan 8.270 nan 0.000 0.452 68 L N -0.677 120.484 121.223 -0.104 0.000 2.156 68 L HA -0.028 4.312 4.340 0.000 0.000 0.208 68 L C 1.171 178.014 176.870 -0.045 0.000 1.095 68 L CA 0.949 55.728 54.840 -0.101 0.000 0.770 68 L CB -0.241 41.714 42.059 -0.173 0.000 0.914 68 L HN 0.452 nan 8.230 nan 0.000 0.439 69 G N 0.780 109.562 108.800 -0.029 0.000 2.136 69 G HA2 -0.291 3.669 3.960 0.000 0.000 0.242 69 G HA3 -0.291 3.669 3.960 0.000 0.000 0.242 69 G C 0.238 175.146 174.900 0.012 0.000 0.989 69 G CA 0.494 45.591 45.100 -0.006 0.000 0.682 69 G HN 0.536 nan 8.290 nan 0.000 0.522 70 R N -1.647 118.870 120.500 0.028 0.000 2.710 70 R HA 0.670 5.010 4.340 0.000 0.000 0.270 70 R C -3.343 173.012 176.300 0.093 0.000 1.021 70 R CA -2.092 54.039 56.100 0.052 0.000 0.889 70 R CB 0.647 30.980 30.300 0.055 0.000 1.243 70 R HN -0.004 nan 8.270 nan 0.000 0.464 71 P HA -0.001 nan 4.420 nan 0.000 0.264 71 P C -1.522 175.889 177.300 0.184 0.000 1.183 71 P CA 0.373 63.537 63.100 0.107 0.000 0.763 71 P CB 0.144 31.880 31.700 0.059 0.000 0.807 72 F N 3.084 123.035 119.950 0.002 0.000 2.588 72 F HA 0.383 4.910 4.527 0.000 0.000 0.318 72 F C -1.031 174.769 175.800 -0.000 0.000 1.155 72 F CA -0.724 57.278 58.000 0.003 0.000 0.967 72 F CB 1.414 40.417 39.000 0.005 0.000 1.236 72 F HN 0.142 nan 8.300 nan 0.000 0.455 73 N N 5.990 124.282 118.700 -0.679 0.000 2.443 73 N HA 0.207 4.947 4.740 0.000 0.000 0.295 73 N C 0.776 175.768 175.510 -0.863 0.000 1.076 73 N CA -0.525 52.200 53.050 -0.541 0.000 0.919 73 N CB 1.839 40.139 38.487 -0.313 0.000 1.176 73 N HN 0.805 nan 8.380 nan 0.000 0.487 74 M N 1.550 120.912 119.600 -0.397 0.000 2.144 74 M HA -0.200 4.281 4.480 0.000 0.000 0.260 74 M C 1.925 178.098 176.300 -0.212 0.000 1.067 74 M CA 1.750 56.925 55.300 -0.209 0.000 1.095 74 M CB -0.282 32.288 32.600 -0.050 0.000 1.365 74 M HN 0.592 nan 8.290 nan 0.000 0.406 75 Q N 0.166 119.836 119.800 -0.216 0.000 2.226 75 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 75 Q C 1.608 177.528 176.000 -0.133 0.000 0.975 75 Q CA 1.752 57.474 55.803 -0.135 0.000 0.866 75 Q CB -0.174 28.496 28.738 -0.113 0.000 0.915 75 Q HN 0.635 nan 8.270 nan 0.000 0.440 76 E N -0.581 119.457 120.200 -0.271 0.000 2.333 76 E HA -0.163 4.187 4.350 0.000 0.000 0.198 76 E C 1.510 178.130 176.600 0.033 0.000 1.007 76 E CA 0.454 56.746 56.400 -0.179 0.000 0.845 76 E CB -0.083 29.406 29.700 -0.351 0.000 0.766 76 E HN 0.281 nan 8.360 nan 0.000 0.507 77 L N 1.803 123.098 121.223 0.121 0.000 2.187 77 L HA -0.202 4.138 4.340 0.000 0.000 0.213 77 L C 2.162 179.133 176.870 0.168 0.000 1.100 77 L CA 1.849 56.866 54.840 0.294 0.000 0.765 77 L CB -0.373 41.876 42.059 0.316 0.000 0.904 77 L HN 0.135 nan 8.230 nan 0.000 0.437 78 E N -0.852 119.410 120.200 0.102 0.000 2.401 78 E HA -0.229 4.122 4.350 0.000 0.000 0.199 78 E C 1.982 178.632 176.600 0.083 0.000 1.023 78 E CA 1.298 57.752 56.400 0.090 0.000 0.859 78 E CB -0.554 29.183 29.700 0.062 0.000 0.780 78 E HN 0.638 nan 8.360 nan 0.000 0.523 79 I N 1.254 121.874 120.570 0.084 0.000 2.454 79 I HA -0.190 3.981 4.170 0.000 0.000 0.254 79 I C 1.585 177.750 176.117 0.081 0.000 1.156 79 I CA 0.918 62.263 61.300 0.075 0.000 1.433 79 I CB -0.171 37.875 38.000 0.078 0.000 1.082 79 I HN 0.209 nan 8.210 nan 0.000 0.432 80 N N 0.002 118.762 118.700 0.101 0.000 2.166 80 N HA 0.130 4.870 4.740 0.000 0.000 0.213 80 N C 0.262 175.829 175.510 0.094 0.000 1.222 80 N CA -0.114 52.990 53.050 0.091 0.000 0.900 80 N CB 1.170 39.710 38.487 0.089 0.000 1.055 80 N HN 0.103 nan 8.380 nan 0.000 0.515 81 L N 2.092 123.385 121.223 0.116 0.000 2.375 81 L HA 0.367 4.707 4.340 0.000 0.000 0.276 81 L C 1.212 178.157 176.870 0.126 0.000 1.162 81 L CA -0.139 54.784 54.840 0.139 0.000 0.991 81 L CB 0.054 42.228 42.059 0.193 0.000 1.315 81 L HN -0.009 nan 8.230 nan 0.000 0.431 82 A N 2.424 125.286 122.820 0.070 0.000 1.968 82 A HA 0.171 4.491 4.320 0.000 0.000 0.217 82 A C 1.231 178.804 177.584 -0.017 0.000 1.169 82 A CA 1.212 53.260 52.037 0.018 0.000 0.638 82 A CB -0.079 18.907 19.000 -0.023 0.000 0.812 82 A HN 0.651 nan 8.150 nan 0.000 0.446 83 S N -2.893 112.800 115.700 -0.011 0.000 2.703 83 S HA 0.679 5.149 4.470 0.000 0.000 0.273 83 S C -1.745 172.872 174.600 0.029 0.000 1.178 83 S CA -0.211 57.928 58.200 -0.102 0.000 0.838 83 S CB 0.707 63.765 63.200 -0.237 0.000 1.178 83 S HN 1.122 nan 8.310 nan 0.000 0.494 84 F N -0.488 119.405 119.950 -0.095 0.000 2.703 84 F HA 0.880 5.407 4.527 0.000 0.000 0.308 84 F C -0.705 175.015 175.800 -0.133 0.000 1.126 84 F CA -0.959 56.930 58.000 -0.184 0.000 0.959 84 F CB 0.875 39.809 39.000 -0.110 0.000 1.297 84 F HN 0.701 nan 8.300 nan 0.000 0.441 85 A N 1.571 124.374 122.820 -0.028 0.000 2.312 85 A HA 0.921 5.241 4.320 0.000 0.000 0.326 85 A C 0.365 177.930 177.584 -0.032 0.000 1.172 85 A CA -0.234 51.783 52.037 -0.034 0.000 0.821 85 A CB 0.293 19.262 19.000 -0.052 0.000 1.166 85 A HN 2.620 nan 8.150 nan 0.000 0.493 86 G N 0.789 109.491 108.800 -0.162 0.000 2.612 86 G HA2 -0.001 3.959 3.960 0.000 0.000 0.686 86 G HA3 -0.001 3.959 3.960 0.000 0.000 0.686 86 G C -0.627 174.235 174.900 -0.063 0.000 1.274 86 G CA -0.619 44.155 45.100 -0.545 0.000 0.849 86 G HN 0.978 nan 8.290 nan 0.000 0.595 87 Q N -0.926 118.668 119.800 -0.343 0.000 2.368 87 Q HA 0.607 4.947 4.340 0.000 0.000 0.237 87 Q C 0.299 176.138 176.000 -0.268 0.000 0.987 87 Q CA -0.136 55.478 55.803 -0.316 0.000 0.896 87 Q CB 1.987 30.288 28.738 -0.728 0.000 1.241 87 Q HN 0.647 nan 8.270 nan 0.000 0.485 88 I N 0.803 121.315 120.570 -0.096 0.000 2.569 88 I HA 0.260 4.430 4.170 0.000 0.000 0.296 88 I C -1.287 174.806 176.117 -0.040 0.000 1.028 88 I CA -0.488 60.668 61.300 -0.241 0.000 1.082 88 I CB 1.655 39.272 38.000 -0.638 0.000 1.264 88 I HN 0.619 nan 8.210 nan 0.000 0.429 89 Q N 6.911 126.644 119.800 -0.112 0.000 2.263 89 Q HA 0.755 5.095 4.340 0.000 0.000 0.266 89 Q C -2.269 173.613 176.000 -0.197 0.000 1.002 89 Q CA -0.700 55.047 55.803 -0.093 0.000 0.790 89 Q CB 2.060 30.761 28.738 -0.062 0.000 1.272 89 Q HN 0.779 nan 8.270 nan 0.000 0.435 90 A N 3.469 126.192 122.820 -0.162 0.000 2.449 90 A HA 0.807 5.127 4.320 0.000 0.000 0.302 90 A C -1.541 175.979 177.584 -0.107 0.000 1.048 90 A CA -0.420 51.519 52.037 -0.163 0.000 0.708 90 A CB 1.639 20.530 19.000 -0.180 0.000 1.274 90 A HN 0.946 nan 8.150 nan 0.000 0.410 91 D N -0.604 119.741 120.400 -0.093 0.000 2.867 91 D HA 0.279 4.919 4.640 0.000 0.000 0.308 91 D C 0.619 176.884 176.300 -0.059 0.000 1.202 91 D CA 0.074 54.033 54.000 -0.069 0.000 1.035 91 D CB -0.021 40.742 40.800 -0.062 0.000 1.427 91 D HN 0.483 nan 8.370 nan 0.000 0.570 92 E N -0.665 119.505 120.200 -0.050 0.000 2.268 92 E HA -0.142 4.208 4.350 0.000 0.000 0.195 92 E C 0.201 176.783 176.600 -0.031 0.000 0.995 92 E CA 0.997 57.369 56.400 -0.046 0.000 0.836 92 E CB -0.207 29.468 29.700 -0.041 0.000 0.763 92 E HN 0.344 nan 8.360 nan 0.000 0.491 93 D N 0.591 120.975 120.400 -0.027 0.000 2.338 93 D HA 0.025 4.665 4.640 0.000 0.000 0.208 93 D C 0.735 177.032 176.300 -0.005 0.000 0.997 93 D CA 0.694 54.687 54.000 -0.012 0.000 0.880 93 D CB 0.487 41.276 40.800 -0.018 0.000 0.980 93 D HN 0.426 nan 8.370 nan 0.000 0.509 94 Q N -0.473 119.311 119.800 -0.026 0.000 2.702 94 Q HA 0.470 4.810 4.340 0.000 0.000 0.289 94 Q C -1.674 174.273 176.000 -0.087 0.000 0.923 94 Q CA -0.716 55.067 55.803 -0.033 0.000 0.787 94 Q CB 1.247 29.963 28.738 -0.038 0.000 1.476 94 Q HN -0.115 nan 8.270 nan 0.000 0.402 95 I N 0.838 121.333 120.570 -0.124 0.000 2.474 95 I HA 0.587 4.757 4.170 0.000 0.000 0.294 95 I C -0.601 175.295 176.117 -0.369 0.000 1.005 95 I CA -0.840 60.284 61.300 -0.294 0.000 1.113 95 I CB 2.106 39.867 38.000 -0.398 0.000 1.289 95 I HN 0.584 nan 8.210 nan 0.000 0.436 96 R N 5.736 125.967 120.500 -0.449 0.000 2.439 96 R HA 0.548 4.888 4.340 0.000 0.000 0.310 96 R C -1.919 174.140 176.300 -0.401 0.000 0.955 96 R CA -0.466 55.450 56.100 -0.308 0.000 0.853 96 R CB 1.114 31.313 30.300 -0.169 0.000 1.171 96 R HN 0.403 nan 8.270 nan 0.000 0.449 97 F N 5.618 125.586 119.950 0.030 0.000 2.420 97 F HA 0.438 4.965 4.527 0.000 0.000 0.342 97 F C -0.284 175.540 175.800 0.039 0.000 1.113 97 F CA -0.465 57.521 58.000 -0.023 0.000 1.059 97 F CB 1.190 40.137 39.000 -0.088 0.000 1.128 97 F HN 0.492 nan 8.300 nan 0.000 0.475 98 Y N 0.496 120.753 120.300 -0.071 0.000 2.656 98 Y HA 0.761 5.311 4.550 0.000 0.000 0.334 98 Y C -2.281 173.512 175.900 -0.179 0.000 1.179 98 Y CA -2.143 55.891 58.100 -0.110 0.000 1.050 98 Y CB 1.162 39.606 38.460 -0.027 0.000 1.308 98 Y HN 0.314 nan 8.280 nan 0.000 0.456 99 F N 1.493 121.502 119.950 0.098 0.000 2.546 99 F HA 0.409 4.936 4.527 0.000 0.000 0.320 99 F C 0.612 176.514 175.800 0.169 0.000 1.076 99 F CA -1.186 56.822 58.000 0.014 0.000 0.928 99 F CB 1.893 40.908 39.000 0.025 0.000 1.189 99 F HN 0.655 nan 8.300 nan 0.000 0.465 100 D N 0.764 121.376 120.400 0.354 0.000 2.183 100 D HA -0.008 4.632 4.640 0.000 0.000 0.205 100 D C 0.295 176.690 176.300 0.158 0.000 0.962 100 D CA 1.226 55.379 54.000 0.255 0.000 0.849 100 D CB 0.315 41.232 40.800 0.196 0.000 0.978 100 D HN 0.416 nan 8.370 nan 0.000 0.488 101 K N -0.065 120.395 120.400 0.101 0.000 2.123 101 K HA 0.461 4.781 4.320 0.000 0.000 0.248 101 K C -0.453 176.154 176.600 0.011 0.000 0.969 101 K CA -0.413 55.886 56.287 0.021 0.000 0.882 101 K CB 1.864 34.329 32.500 -0.058 0.000 1.080 101 K HN -0.246 nan 8.250 nan 0.000 0.441 102 T N 2.582 117.142 114.554 0.010 0.000 2.772 102 T HA 0.369 4.719 4.350 0.000 0.000 0.288 102 T C -0.194 174.503 174.700 -0.005 0.000 0.994 102 T CA -0.656 61.456 62.100 0.020 0.000 0.951 102 T CB 0.504 69.401 68.868 0.050 0.000 0.933 102 T HN 0.263 nan 8.240 nan 0.000 0.447 103 M N 0.000 119.583 119.600 -0.029 0.000 2.572 103 M HA 0.000 4.480 4.480 0.000 0.000 0.227 103 M CA 0.000 55.300 55.300 0.001 0.000 0.988 103 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 103 M HN 0.000 nan 8.290 nan 0.000 0.411