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 2wkz_1_A 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 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.114 63.100 0.023 0.000 0.800 1 P CB 0.000 31.716 31.700 0.027 0.000 0.726 2 Q N 1.050 120.857 119.800 0.012 0.000 2.333 2 Q HA 0.638 4.980 4.340 0.004 0.000 0.265 2 Q C -1.034 174.970 176.000 0.008 0.000 0.989 2 Q CA -0.661 55.146 55.803 0.006 0.000 0.842 2 Q CB 1.037 29.784 28.738 0.014 0.000 1.262 2 Q HN 0.400 nan 8.270 nan 0.000 0.451 3 I N 4.034 124.600 120.570 -0.006 0.000 2.339 3 I HA 0.252 4.425 4.170 0.004 0.000 0.290 3 I C 0.513 176.611 176.117 -0.031 0.000 0.994 3 I CA -0.680 60.615 61.300 -0.007 0.000 1.191 3 I CB 1.715 39.706 38.000 -0.015 0.000 1.343 3 I HN 0.677 nan 8.210 nan 0.000 0.458 4 T N 3.713 118.254 114.554 -0.021 0.000 2.828 4 T HA 0.436 4.788 4.350 0.004 0.000 0.290 4 T C 0.434 175.038 174.700 -0.158 0.000 1.019 4 T CA -0.569 61.464 62.100 -0.111 0.000 1.031 4 T CB 1.247 70.101 68.868 -0.024 0.000 1.001 4 T HN 0.473 nan 8.240 nan 0.000 0.531 5 L N 0.116 121.129 121.223 -0.351 0.000 3.017 5 L HA 0.330 4.673 4.340 0.004 0.000 0.255 5 L C 1.071 177.799 176.870 -0.236 0.000 1.247 5 L CA -0.568 54.116 54.840 -0.261 0.000 1.038 5 L CB -0.277 41.624 42.059 -0.264 0.000 1.380 5 L HN 0.778 nan 8.230 nan 0.000 0.548 6 W N 0.164 121.458 121.300 -0.009 0.000 2.402 6 W HA -0.057 4.605 4.660 0.003 0.000 0.286 6 W C 1.281 177.794 176.519 -0.010 0.000 1.221 6 W CA 0.107 57.446 57.345 -0.010 0.000 1.257 6 W CB 0.269 29.725 29.460 -0.006 0.000 1.120 6 W HN 0.187 nan 8.180 nan 0.000 0.551 7 Q N -0.055 119.859 119.800 0.190 0.000 2.418 7 Q HA 0.379 4.721 4.340 0.004 0.000 0.276 7 Q C -0.256 175.772 176.000 0.046 0.000 1.081 7 Q CA -1.106 54.761 55.803 0.106 0.000 0.864 7 Q CB 0.660 29.457 28.738 0.097 0.000 1.384 7 Q HN 0.026 nan 8.270 nan 0.000 0.467 8 R N 1.940 122.457 120.500 0.029 0.000 2.537 8 R HA 0.147 4.490 4.340 0.004 0.000 0.280 8 R C -1.832 174.471 176.300 0.004 0.000 1.058 8 R CA -1.088 55.016 56.100 0.007 0.000 1.057 8 R CB -0.158 30.145 30.300 0.005 0.000 0.973 8 R HN 0.286 nan 8.270 nan 0.000 0.438 9 P HA 0.077 nan 4.420 nan 0.000 0.244 9 P C -0.760 176.536 177.300 -0.006 0.000 1.769 9 P CA 0.192 63.286 63.100 -0.010 0.000 1.102 9 P CB 0.155 31.840 31.700 -0.024 0.000 1.937 10 L N 3.424 124.648 121.223 0.001 0.000 2.312 10 L HA 0.545 4.887 4.340 0.004 0.000 0.281 10 L C 0.823 177.695 176.870 0.004 0.000 1.070 10 L CA -0.851 53.990 54.840 0.002 0.000 0.805 10 L CB 1.662 43.723 42.059 0.005 0.000 1.174 10 L HN 0.136 nan 8.230 nan 0.000 0.434 11 V N -0.909 119.007 119.914 0.002 0.000 3.130 11 V HA 0.602 4.725 4.120 0.004 0.000 0.310 11 V C -0.207 175.891 176.094 0.007 0.000 1.158 11 V CA -0.647 61.657 62.300 0.006 0.000 1.029 11 V CB 1.900 33.725 31.823 0.005 0.000 1.057 11 V HN 0.634 nan 8.190 nan 0.000 0.436 12 T N 4.110 118.670 114.554 0.011 0.000 2.856 12 T HA 0.715 5.067 4.350 0.004 0.000 0.292 12 T C -0.031 174.676 174.700 0.011 0.000 0.980 12 T CA 0.049 62.154 62.100 0.009 0.000 1.091 12 T CB 0.634 69.508 68.868 0.010 0.000 0.936 12 T HN 0.957 nan 8.240 nan 0.000 0.503 13 I N -0.434 120.140 120.570 0.006 0.000 2.892 13 I HA 0.754 4.926 4.170 0.004 0.000 0.306 13 I C -0.759 175.359 176.117 0.002 0.000 1.078 13 I CA -1.273 60.031 61.300 0.007 0.000 1.032 13 I CB 2.326 40.328 38.000 0.003 0.000 1.229 13 I HN 0.351 nan 8.210 nan 0.000 0.435 14 K N 5.057 125.459 120.400 0.003 0.000 2.413 14 K HA 0.706 5.028 4.320 0.004 0.000 0.257 14 K C -1.777 174.818 176.600 -0.007 0.000 0.946 14 K CA -0.660 55.626 56.287 -0.003 0.000 0.823 14 K CB 2.045 34.545 32.500 0.000 0.000 1.109 14 K HN 0.810 nan 8.250 nan 0.000 0.427 15 I N 2.117 122.677 120.570 -0.017 0.000 2.775 15 I HA 0.325 4.497 4.170 0.004 0.000 0.295 15 I C 0.298 176.392 176.117 -0.038 0.000 1.287 15 I CA -0.021 61.263 61.300 -0.026 0.000 1.029 15 I CB 1.910 39.890 38.000 -0.032 0.000 1.282 15 I HN 0.845 nan 8.210 nan 0.000 0.426 16 G N 4.553 113.328 108.800 -0.042 0.000 2.321 16 G HA2 -0.149 3.813 3.960 0.004 0.000 0.287 16 G HA3 -0.149 3.813 3.960 0.004 0.000 0.287 16 G C 1.066 175.945 174.900 -0.035 0.000 1.018 16 G CA 0.683 45.754 45.100 -0.049 0.000 0.855 16 G HN 2.163 nan 8.290 nan 0.000 0.507 17 G N -2.157 106.628 108.800 -0.025 0.000 2.168 17 G HA2 -0.257 3.705 3.960 0.004 0.000 0.263 17 G HA3 -0.257 3.705 3.960 0.004 0.000 0.263 17 G C 0.238 175.126 174.900 -0.019 0.000 0.977 17 G CA 1.251 46.340 45.100 -0.018 0.000 0.659 17 G HN 1.168 nan 8.290 nan 0.000 0.533 18 Q N -0.841 118.945 119.800 -0.023 0.000 2.301 18 Q HA 0.758 5.101 4.340 0.004 0.000 0.267 18 Q C -0.116 175.873 176.000 -0.017 0.000 1.035 18 Q CA -0.815 54.975 55.803 -0.021 0.000 0.856 18 Q CB 2.013 30.734 28.738 -0.029 0.000 1.337 18 Q HN 0.283 nan 8.270 nan 0.000 0.450 19 L N 1.977 123.192 121.223 -0.013 0.000 2.296 19 L HA 0.547 4.889 4.340 0.004 0.000 0.286 19 L C -0.449 176.414 176.870 -0.010 0.000 1.023 19 L CA -0.384 54.451 54.840 -0.009 0.000 0.812 19 L CB 1.139 43.195 42.059 -0.006 0.000 1.223 19 L HN 0.466 nan 8.230 nan 0.000 0.421 20 K N 2.026 122.421 120.400 -0.009 0.000 2.480 20 K HA 0.425 4.747 4.320 0.004 0.000 0.258 20 K C -1.255 175.341 176.600 -0.006 0.000 0.990 20 K CA -0.882 55.399 56.287 -0.010 0.000 0.857 20 K CB 2.854 35.345 32.500 -0.015 0.000 1.384 20 K HN 0.429 nan 8.250 nan 0.000 0.446 21 E N 0.967 121.163 120.200 -0.006 0.000 2.175 21 E HA 0.572 4.924 4.350 0.004 0.000 0.278 21 E C -1.589 175.007 176.600 -0.005 0.000 0.969 21 E CA -0.599 55.799 56.400 -0.003 0.000 0.796 21 E CB 1.388 31.087 29.700 -0.002 0.000 1.104 21 E HN 0.622 nan 8.360 nan 0.000 0.395 22 A N 3.948 126.766 122.820 -0.004 0.000 2.515 22 A HA 0.523 4.845 4.320 0.004 0.000 0.296 22 A C -1.713 175.867 177.584 -0.007 0.000 1.094 22 A CA -0.796 51.237 52.037 -0.006 0.000 0.718 22 A CB 1.370 20.366 19.000 -0.007 0.000 1.307 22 A HN 0.581 nan 8.150 nan 0.000 0.408 23 L N 1.515 122.732 121.223 -0.009 0.000 2.275 23 L HA 0.521 4.863 4.340 0.004 0.000 0.288 23 L C -0.718 176.143 176.870 -0.015 0.000 1.046 23 L CA -0.220 54.613 54.840 -0.011 0.000 0.805 23 L CB 0.618 42.669 42.059 -0.013 0.000 1.193 23 L HN 0.580 nan 8.230 nan 0.000 0.426 24 L N 5.220 126.433 121.223 -0.017 0.000 2.407 24 L HA 0.243 4.585 4.340 0.004 0.000 0.282 24 L C -0.341 176.515 176.870 -0.024 0.000 1.110 24 L CA 0.051 54.878 54.840 -0.021 0.000 0.863 24 L CB 0.156 42.199 42.059 -0.026 0.000 1.207 24 L HN 0.595 nan 8.230 nan 0.000 0.454 25 D N 2.146 122.533 120.400 -0.022 0.000 2.464 25 D HA 0.098 4.740 4.640 0.004 0.000 0.243 25 D C 1.234 177.520 176.300 -0.023 0.000 1.104 25 D CA -0.316 53.669 54.000 -0.024 0.000 0.883 25 D CB 1.511 42.297 40.800 -0.022 0.000 1.050 25 D HN 0.579 nan 8.370 nan 0.000 0.524 26 T N -0.271 114.268 114.554 -0.025 0.000 3.007 26 T HA -0.003 4.349 4.350 0.004 0.000 0.270 26 T C 1.619 176.307 174.700 -0.020 0.000 1.107 26 T CA 0.692 62.779 62.100 -0.021 0.000 1.118 26 T CB 0.106 68.962 68.868 -0.020 0.000 0.889 26 T HN 0.296 nan 8.240 nan 0.000 0.506 27 G N 0.483 109.268 108.800 -0.026 0.000 3.042 27 G HA2 0.520 4.483 3.960 0.004 0.000 0.212 27 G HA3 0.520 4.483 3.960 0.004 0.000 0.212 27 G C 0.406 175.290 174.900 -0.026 0.000 1.166 27 G CA 0.005 45.089 45.100 -0.027 0.000 0.767 27 G HN 0.802 nan 8.290 nan 0.000 0.546 28 A N 0.375 123.182 122.820 -0.022 0.000 2.276 28 A HA 0.540 4.862 4.320 0.004 0.000 0.316 28 A C 0.623 178.201 177.584 -0.011 0.000 1.229 28 A CA -0.465 51.560 52.037 -0.019 0.000 0.851 28 A CB 0.903 19.892 19.000 -0.018 0.000 1.165 28 A HN 0.026 nan 8.150 nan 0.000 0.513 29 D N 0.912 121.308 120.400 -0.008 0.000 2.144 29 D HA -0.039 4.603 4.640 0.004 0.000 0.200 29 D C 0.222 176.527 176.300 0.008 0.000 0.978 29 D CA 1.604 55.605 54.000 0.002 0.000 0.833 29 D CB 0.313 41.117 40.800 0.007 0.000 0.961 29 D HN 0.656 nan 8.370 nan 0.000 0.470 30 D N -1.063 119.343 120.400 0.009 0.000 2.553 30 D HA 0.275 4.917 4.640 0.004 0.000 0.249 30 D C -0.550 175.758 176.300 0.013 0.000 1.062 30 D CA -0.360 53.649 54.000 0.016 0.000 1.085 30 D CB 1.958 42.774 40.800 0.027 0.000 1.350 30 D HN -0.230 nan 8.370 nan 0.000 0.575 31 T N 0.569 115.135 114.554 0.020 0.000 2.767 31 T HA 0.422 4.774 4.350 0.004 0.000 0.284 31 T C -0.571 174.142 174.700 0.021 0.000 0.973 31 T CA -0.470 61.639 62.100 0.016 0.000 0.996 31 T CB 1.257 70.135 68.868 0.017 0.000 0.927 31 T HN 0.098 nan 8.240 nan 0.000 0.456 32 V N 6.020 125.941 119.914 0.012 0.000 2.686 32 V HA 0.670 4.792 4.120 0.004 0.000 0.306 32 V C -1.409 174.686 176.094 0.002 0.000 1.065 32 V CA -0.783 61.526 62.300 0.014 0.000 0.894 32 V CB 1.319 33.150 31.823 0.012 0.000 1.004 32 V HN 0.780 nan 8.190 nan 0.000 0.424 33 L N 5.328 126.550 121.223 -0.001 0.000 2.319 33 L HA 0.638 4.980 4.340 0.004 0.000 0.267 33 L C 0.342 177.201 176.870 -0.019 0.000 1.011 33 L CA -0.870 53.961 54.840 -0.014 0.000 0.818 33 L CB 2.011 44.055 42.059 -0.025 0.000 1.316 33 L HN 0.793 nan 8.230 nan 0.000 0.432 34 E N 0.682 120.869 120.200 -0.022 0.000 2.425 34 E HA 0.049 4.401 4.350 0.004 0.000 0.258 34 E C -0.727 175.852 176.600 -0.035 0.000 1.151 34 E CA -0.772 55.614 56.400 -0.024 0.000 0.958 34 E CB 0.490 30.177 29.700 -0.022 0.000 0.968 34 E HN 0.313 nan 8.360 nan 0.000 0.451 35 E N 1.275 121.453 120.200 -0.036 0.000 2.708 35 E HA -0.054 4.298 4.350 0.004 0.000 0.260 35 E C 0.121 176.687 176.600 -0.057 0.000 0.937 35 E CA 0.965 57.336 56.400 -0.048 0.000 0.953 35 E CB 0.032 29.707 29.700 -0.043 0.000 0.915 35 E HN 0.548 nan 8.360 nan 0.000 0.487 36 M N -0.581 118.971 119.600 -0.079 0.000 2.895 36 M HA 0.337 4.819 4.480 0.004 0.000 0.271 36 M C -0.876 175.344 176.300 -0.133 0.000 1.174 36 M CA -0.867 54.378 55.300 -0.093 0.000 0.816 36 M CB 1.848 34.391 32.600 -0.096 0.000 1.647 36 M HN 0.114 nan 8.290 nan 0.000 0.506 37 S N 0.937 116.559 115.700 -0.129 0.000 2.541 37 S HA 0.856 5.329 4.470 0.004 0.000 0.283 37 S C -1.095 173.360 174.600 -0.242 0.000 1.196 37 S CA -0.627 57.482 58.200 -0.151 0.000 1.062 37 S CB 0.631 63.785 63.200 -0.077 0.000 1.009 37 S HN 0.608 nan 8.310 nan 0.000 0.502 38 L N 4.330 125.318 121.223 -0.391 0.000 2.409 38 L HA 0.548 4.890 4.340 0.004 0.000 0.262 38 L C -2.343 174.395 176.870 -0.221 0.000 0.992 38 L CA -2.201 52.351 54.840 -0.481 0.000 0.817 38 L CB 2.395 43.821 42.059 -1.056 0.000 1.350 38 L HN 0.515 nan 8.230 nan 0.000 0.411 39 P HA 0.497 nan 4.420 nan 0.000 0.276 39 P C -0.083 177.339 177.300 0.204 0.000 1.244 39 P CA 0.163 63.307 63.100 0.073 0.000 0.801 39 P CB 1.013 32.737 31.700 0.039 0.000 1.006 40 G N 0.613 109.537 108.800 0.207 0.000 2.698 40 G HA2 -0.153 3.809 3.960 0.004 0.000 0.225 40 G HA3 -0.153 3.809 3.960 0.004 0.000 0.225 40 G C -0.820 174.244 174.900 0.274 0.000 1.345 40 G CA -0.888 44.341 45.100 0.215 0.000 0.871 40 G HN 0.629 nan 8.290 nan 0.000 0.540 41 R N -0.284 120.308 120.500 0.154 0.000 2.560 41 R HA 0.642 4.985 4.340 0.004 0.000 0.270 41 R C 0.345 176.655 176.300 0.016 0.000 1.074 41 R CA 0.278 56.398 56.100 0.033 0.000 1.140 41 R CB 0.835 31.099 30.300 -0.060 0.000 1.073 41 R HN 0.807 nan 8.270 nan 0.000 0.527 42 W N -0.168 120.980 121.300 -0.253 0.000 3.075 42 W HA 0.566 5.228 4.660 0.003 0.000 0.334 42 W C -1.583 174.783 176.519 -0.255 0.000 1.243 42 W CA -1.010 56.063 57.345 -0.453 0.000 1.170 42 W CB 0.923 29.780 29.460 -1.005 0.000 1.452 42 W HN 0.362 nan 8.180 nan 0.000 0.572 43 K N 1.170 121.613 120.400 0.070 0.000 2.435 43 K HA 0.520 4.842 4.320 0.004 0.000 0.251 43 K C -2.732 174.018 176.600 0.250 0.000 0.954 43 K CA -1.751 54.542 56.287 0.010 0.000 0.820 43 K CB 2.923 35.400 32.500 -0.039 0.000 1.292 43 K HN -0.052 nan 8.250 nan 0.000 0.436 44 P HA 0.194 nan 4.420 nan 0.000 0.278 44 P C -1.375 175.995 177.300 0.116 0.000 1.238 44 P CA -0.421 62.812 63.100 0.223 0.000 0.794 44 P CB 0.735 32.549 31.700 0.191 0.000 0.955 45 K N 1.798 122.259 120.400 0.102 0.000 2.527 45 K HA 0.645 4.967 4.320 0.004 0.000 0.260 45 K C -1.628 175.025 176.600 0.089 0.000 0.937 45 K CA -0.886 55.450 56.287 0.082 0.000 0.826 45 K CB 1.489 34.037 32.500 0.080 0.000 1.359 45 K HN 0.255 nan 8.250 nan 0.000 0.434 46 M N 5.312 124.973 119.600 0.101 0.000 2.167 46 M HA 0.472 4.955 4.480 0.004 0.000 0.333 46 M C -1.082 175.376 176.300 0.264 0.000 1.030 46 M CA -0.765 54.630 55.300 0.158 0.000 0.963 46 M CB 1.037 33.684 32.600 0.079 0.000 1.589 46 M HN 0.510 nan 8.290 nan 0.000 0.431 47 I N 1.303 122.028 120.570 0.258 0.000 2.530 47 I HA 1.016 5.188 4.170 0.004 0.000 0.297 47 I C -0.133 175.991 176.117 0.011 0.000 1.011 47 I CA -0.835 60.565 61.300 0.168 0.000 1.107 47 I CB 2.042 40.079 38.000 0.061 0.000 1.285 47 I HN 0.684 nan 8.210 nan 0.000 0.436 48 G N 2.487 111.077 108.800 -0.349 0.000 2.482 48 G HA2 0.778 4.740 3.960 0.004 0.000 0.317 48 G HA3 0.778 4.740 3.960 0.004 0.000 0.317 48 G C -0.686 173.917 174.900 -0.496 0.000 1.241 48 G CA -0.595 43.924 45.100 -0.969 0.000 0.967 48 G HN 1.091 nan 8.290 nan 0.000 0.482 49 G N -0.228 108.327 108.800 -0.409 0.000 2.947 49 G HA2 0.474 4.436 3.960 0.004 0.000 0.293 49 G HA3 0.474 4.436 3.960 0.004 0.000 0.293 49 G C -0.792 173.996 174.900 -0.185 0.000 1.243 49 G CA -0.839 44.125 45.100 -0.226 0.000 0.802 49 G HN 0.553 nan 8.290 nan 0.000 0.560 50 I N 1.723 122.225 120.570 -0.114 0.000 2.618 50 I HA 0.323 4.495 4.170 0.004 0.000 0.284 50 I C 1.641 177.715 176.117 -0.071 0.000 1.146 50 I CA 1.997 63.249 61.300 -0.079 0.000 1.425 50 I CB 0.123 38.090 38.000 -0.054 0.000 1.383 50 I HN 1.353 nan 8.210 nan 0.000 0.562 51 G N 4.098 112.866 108.800 -0.053 0.000 2.213 51 G HA2 -0.033 3.929 3.960 0.004 0.000 0.236 51 G HA3 -0.033 3.929 3.960 0.004 0.000 0.236 51 G C 0.581 175.469 174.900 -0.020 0.000 0.991 51 G CA 0.051 45.133 45.100 -0.030 0.000 0.629 51 G HN 1.601 nan 8.290 nan 0.000 0.517 52 G N -1.303 107.454 108.800 -0.072 0.000 2.342 52 G HA2 0.402 4.364 3.960 0.004 0.000 0.220 52 G HA3 0.402 4.364 3.960 0.004 0.000 0.220 52 G C -0.522 174.288 174.900 -0.150 0.000 1.243 52 G CA -0.144 44.941 45.100 -0.026 0.000 1.083 52 G HN 1.119 nan 8.290 nan 0.000 0.500 53 F N 0.720 120.672 119.950 0.004 0.000 2.470 53 F HA 0.828 5.355 4.527 0.000 0.000 0.329 53 F C 1.028 176.830 175.800 0.005 0.000 1.072 53 F CA -0.491 57.512 58.000 0.005 0.000 0.989 53 F CB 1.754 40.758 39.000 0.007 0.000 1.193 53 F HN 0.645 nan 8.300 nan 0.000 0.481 54 I N -0.856 119.831 120.570 0.195 0.000 2.730 54 I HA 0.564 4.736 4.170 0.004 0.000 0.298 54 I C -1.115 175.070 176.117 0.112 0.000 1.089 54 I CA -1.143 60.225 61.300 0.112 0.000 1.041 54 I CB 2.243 40.276 38.000 0.055 0.000 1.235 54 I HN 0.469 nan 8.210 nan 0.000 0.423 55 K N 4.345 124.791 120.400 0.076 0.000 2.201 55 K HA 0.699 5.021 4.320 0.004 0.000 0.278 55 K C -0.803 175.821 176.600 0.040 0.000 1.027 55 K CA -0.567 55.759 56.287 0.064 0.000 0.909 55 K CB 1.550 34.081 32.500 0.051 0.000 1.062 55 K HN 0.693 nan 8.250 nan 0.000 0.465 56 V N 0.574 120.514 119.914 0.043 0.000 3.141 56 V HA 0.630 4.752 4.120 0.004 0.000 0.312 56 V C -1.021 175.076 176.094 0.004 0.000 1.157 56 V CA -1.285 61.024 62.300 0.016 0.000 1.041 56 V CB 1.784 33.628 31.823 0.035 0.000 1.071 56 V HN 0.770 nan 8.190 nan 0.000 0.441 57 R N 1.303 121.770 120.500 -0.054 0.000 2.346 57 R HA 0.505 4.847 4.340 0.004 0.000 0.311 57 R C -0.753 175.546 176.300 -0.002 0.000 0.983 57 R CA -0.475 55.547 56.100 -0.130 0.000 0.880 57 R CB 1.849 31.815 30.300 -0.556 0.000 1.100 57 R HN 0.889 nan 8.270 nan 0.000 0.453 58 Q N 3.277 123.093 119.800 0.028 0.000 2.340 58 Q HA 0.223 4.565 4.340 0.004 0.000 0.259 58 Q C -1.503 174.479 176.000 -0.029 0.000 0.964 58 Q CA -0.482 55.355 55.803 0.057 0.000 0.900 58 Q CB 0.785 29.566 28.738 0.073 0.000 1.228 58 Q HN 0.515 nan 8.270 nan 0.000 0.449 59 Y N 2.438 122.808 120.300 0.116 0.000 2.335 59 Y HA 0.320 4.872 4.550 0.003 0.000 0.338 59 Y C -0.207 175.739 175.900 0.077 0.000 0.977 59 Y CA -0.764 57.406 58.100 0.117 0.000 1.114 59 Y CB 1.485 39.995 38.460 0.084 0.000 1.182 59 Y HN 0.593 nan 8.280 nan 0.000 0.463 60 D N 2.284 122.799 120.400 0.192 0.000 2.326 60 D HA 0.182 4.824 4.640 0.004 0.000 0.251 60 D C -0.342 176.026 176.300 0.113 0.000 1.023 60 D CA -0.249 53.825 54.000 0.124 0.000 0.966 60 D CB 0.971 41.818 40.800 0.079 0.000 1.156 60 D HN 0.460 nan 8.370 nan 0.000 0.494 61 Q N 0.016 119.864 119.800 0.079 0.000 2.452 61 Q HA -0.171 4.172 4.340 0.004 0.000 0.318 61 Q C -0.589 175.450 176.000 0.064 0.000 1.386 61 Q CA 0.666 56.506 55.803 0.063 0.000 0.872 61 Q CB -1.323 27.448 28.738 0.055 0.000 1.151 61 Q HN 0.388 nan 8.270 nan 0.000 0.417 62 I N 1.091 121.699 120.570 0.063 0.000 2.359 62 I HA 0.281 4.453 4.170 0.004 0.000 0.294 62 I C 0.627 176.760 176.117 0.028 0.000 0.987 62 I CA -1.190 60.137 61.300 0.045 0.000 1.225 62 I CB 1.303 39.328 38.000 0.041 0.000 1.366 62 I HN 0.233 nan 8.210 nan 0.000 0.466 63 L N 8.328 129.561 121.223 0.018 0.000 2.331 63 L HA 0.531 4.873 4.340 0.004 0.000 0.278 63 L C -0.554 176.321 176.870 0.008 0.000 1.106 63 L CA 0.530 55.378 54.840 0.014 0.000 0.824 63 L CB 0.301 42.367 42.059 0.011 0.000 1.142 63 L HN 0.391 nan 8.230 nan 0.000 0.443 64 I N 3.948 124.526 120.570 0.013 0.000 2.894 64 I HA 0.384 4.556 4.170 0.004 0.000 0.302 64 I C -0.878 175.251 176.117 0.020 0.000 1.188 64 I CA -0.712 60.594 61.300 0.011 0.000 1.014 64 I CB 2.394 40.400 38.000 0.010 0.000 1.242 64 I HN 0.554 nan 8.210 nan 0.000 0.430 65 E N 5.713 125.925 120.200 0.020 0.000 2.191 65 E HA 0.554 4.906 4.350 0.004 0.000 0.263 65 E C -1.215 175.409 176.600 0.039 0.000 0.881 65 E CA -0.526 55.894 56.400 0.033 0.000 0.757 65 E CB 2.766 32.479 29.700 0.022 0.000 1.147 65 E HN 0.380 nan 8.360 nan 0.000 0.414 66 I N 2.007 122.614 120.570 0.062 0.000 2.355 66 I HA 0.116 4.288 4.170 0.004 0.000 0.288 66 I C 0.376 176.547 176.117 0.091 0.000 0.999 66 I CA -0.748 60.584 61.300 0.053 0.000 1.163 66 I CB 1.488 39.505 38.000 0.027 0.000 1.316 66 I HN 0.753 nan 8.210 nan 0.000 0.454 67 C N 5.934 125.276 119.300 0.070 0.000 4.114 67 C HA -0.201 4.261 4.460 0.004 0.000 0.300 67 C C 1.604 176.700 174.990 0.178 0.000 1.423 67 C CA 0.860 59.933 59.018 0.092 0.000 2.034 67 C CB -2.280 25.498 27.740 0.063 0.000 1.299 67 C HN 1.321 nan 8.230 nan 0.000 0.727 68 G N -0.404 108.469 108.800 0.122 0.000 2.217 68 G HA2 -0.225 3.738 3.960 0.004 0.000 0.246 68 G HA3 -0.225 3.738 3.960 0.004 0.000 0.246 68 G C -0.300 174.596 174.900 -0.007 0.000 0.990 68 G CA 0.624 45.760 45.100 0.059 0.000 0.627 68 G HN 1.026 nan 8.290 nan 0.000 0.522 69 H N 1.271 120.342 119.070 0.001 0.000 2.519 69 H HA 0.593 5.151 4.556 0.004 0.000 0.316 69 H C 0.482 175.811 175.328 0.002 0.000 1.065 69 H CA -0.294 55.755 56.048 0.002 0.000 1.264 69 H CB 1.009 30.773 29.762 0.002 0.000 1.413 69 H HN 0.223 nan 8.280 nan 0.000 0.465 70 K N 1.907 122.352 120.400 0.074 0.000 2.237 70 K HA 0.714 5.036 4.320 0.004 0.000 0.270 70 K C -0.394 176.240 176.600 0.057 0.000 1.015 70 K CA -0.468 55.848 56.287 0.049 0.000 0.949 70 K CB 1.185 33.697 32.500 0.019 0.000 0.976 70 K HN 0.710 nan 8.250 nan 0.000 0.472 71 A N 2.306 125.151 122.820 0.042 0.000 2.586 71 A HA 0.684 5.006 4.320 0.004 0.000 0.290 71 A C -1.530 176.071 177.584 0.029 0.000 1.086 71 A CA -0.804 51.255 52.037 0.037 0.000 0.665 71 A CB 1.043 20.067 19.000 0.039 0.000 1.279 71 A HN 0.605 nan 8.150 nan 0.000 0.423 72 I N -0.164 120.422 120.570 0.028 0.000 2.686 72 I HA 0.748 4.920 4.170 0.004 0.000 0.295 72 I C 0.415 176.550 176.117 0.030 0.000 1.114 72 I CA -0.300 61.016 61.300 0.028 0.000 1.038 72 I CB 2.559 40.575 38.000 0.027 0.000 1.238 72 I HN 1.223 nan 8.210 nan 0.000 0.420 73 G N 2.391 111.213 108.800 0.036 0.000 2.342 73 G HA2 0.321 4.284 3.960 0.004 0.000 0.297 73 G HA3 0.321 4.284 3.960 0.004 0.000 0.297 73 G C -1.440 173.492 174.900 0.054 0.000 1.313 73 G CA -0.580 44.544 45.100 0.040 0.000 0.830 73 G HN 0.379 nan 8.290 nan 0.000 0.506 74 T N 0.251 114.840 114.554 0.058 0.000 2.851 74 T HA 0.521 4.873 4.350 0.004 0.000 0.298 74 T C -0.173 174.575 174.700 0.080 0.000 0.977 74 T CA 0.037 62.184 62.100 0.079 0.000 1.126 74 T CB 1.243 70.153 68.868 0.070 0.000 0.916 74 T HN 0.595 nan 8.240 nan 0.000 0.529 75 V N 5.135 125.117 119.914 0.113 0.000 2.531 75 V HA 0.446 4.568 4.120 0.004 0.000 0.301 75 V C -0.246 175.939 176.094 0.150 0.000 1.034 75 V CA -0.891 61.467 62.300 0.096 0.000 0.865 75 V CB 1.696 33.553 31.823 0.056 0.000 0.995 75 V HN 0.708 nan 8.190 nan 0.000 0.424 76 L N 4.821 126.107 121.223 0.105 0.000 2.325 76 L HA 0.739 5.081 4.340 0.004 0.000 0.279 76 L C -0.680 176.242 176.870 0.086 0.000 1.054 76 L CA -0.841 54.068 54.840 0.114 0.000 0.804 76 L CB 1.841 43.944 42.059 0.073 0.000 1.200 76 L HN 0.326 nan 8.230 nan 0.000 0.436 77 V N 1.473 121.445 119.914 0.097 0.000 2.531 77 V HA 0.934 5.056 4.120 0.004 0.000 0.301 77 V C 0.263 176.356 176.094 -0.000 0.000 1.034 77 V CA -0.242 62.080 62.300 0.036 0.000 0.865 77 V CB 1.389 33.232 31.823 0.034 0.000 0.995 77 V HN 1.022 nan 8.190 nan 0.000 0.424 78 G N 4.753 113.546 108.800 -0.012 0.000 2.341 78 G HA2 0.443 4.406 3.960 0.004 0.000 0.299 78 G HA3 0.443 4.406 3.960 0.004 0.000 0.299 78 G C -3.060 171.831 174.900 -0.014 0.000 1.274 78 G CA -0.477 44.612 45.100 -0.018 0.000 0.853 78 G HN 0.395 nan 8.290 nan 0.000 0.493 79 P HA 0.157 nan 4.420 nan 0.000 0.238 79 P C 0.276 177.574 177.300 -0.004 0.000 1.714 79 P CA 0.410 63.506 63.100 -0.006 0.000 0.908 79 P CB -0.328 31.371 31.700 -0.001 0.000 1.893 80 T N 1.183 115.733 114.554 -0.007 0.000 2.897 80 T HA 0.272 4.624 4.350 0.004 0.000 0.294 80 T C -1.305 173.389 174.700 -0.010 0.000 1.004 80 T CA -1.661 60.434 62.100 -0.008 0.000 1.106 80 T CB 0.636 69.498 68.868 -0.009 0.000 0.949 80 T HN -0.019 nan 8.240 nan 0.000 0.520 81 P HA 0.101 nan 4.420 nan 0.000 0.220 81 P C -0.090 177.204 177.300 -0.011 0.000 1.148 81 P CA 0.369 63.463 63.100 -0.011 0.000 0.803 81 P CB 0.236 31.929 31.700 -0.012 0.000 0.782 82 V N -1.126 118.781 119.914 -0.012 0.000 3.147 82 V HA 0.358 4.480 4.120 0.004 0.000 0.306 82 V C -1.433 174.654 176.094 -0.012 0.000 1.209 82 V CA -1.169 61.124 62.300 -0.011 0.000 1.023 82 V CB 2.265 34.081 31.823 -0.011 0.000 1.059 82 V HN -0.247 nan 8.190 nan 0.000 0.435 83 N N 4.057 122.751 118.700 -0.011 0.000 2.475 83 N HA 0.450 5.192 4.740 0.004 0.000 0.267 83 N C -0.776 174.728 175.510 -0.011 0.000 1.169 83 N CA 0.322 53.365 53.050 -0.011 0.000 0.947 83 N CB 0.887 39.367 38.487 -0.012 0.000 1.061 83 N HN 0.567 nan 8.380 nan 0.000 0.466 84 I N 3.010 123.574 120.570 -0.010 0.000 2.436 84 I HA 0.300 4.472 4.170 0.004 0.000 0.289 84 I C -0.316 175.797 176.117 -0.007 0.000 1.010 84 I CA -0.745 60.549 61.300 -0.010 0.000 1.098 84 I CB 1.816 39.809 38.000 -0.012 0.000 1.266 84 I HN 0.152 nan 8.210 nan 0.000 0.434 85 I N 5.405 125.970 120.570 -0.008 0.000 2.307 85 I HA 0.359 4.532 4.170 0.004 0.000 0.289 85 I C 0.828 176.940 176.117 -0.008 0.000 1.021 85 I CA 0.048 61.344 61.300 -0.006 0.000 1.224 85 I CB 0.672 38.667 38.000 -0.008 0.000 1.376 85 I HN 0.619 nan 8.210 nan 0.000 0.470 86 G N 5.696 114.494 108.800 -0.003 0.000 2.537 86 G HA2 0.371 4.333 3.960 0.004 0.000 0.297 86 G HA3 0.371 4.333 3.960 0.004 0.000 0.297 86 G C 0.917 175.815 174.900 -0.003 0.000 1.310 86 G CA -0.528 44.570 45.100 -0.004 0.000 1.027 86 G HN 0.576 nan 8.290 nan 0.000 0.505 87 R N 0.159 120.657 120.500 -0.003 0.000 2.139 87 R HA -0.154 4.188 4.340 0.004 0.000 0.243 87 R C 2.337 178.639 176.300 0.002 0.000 1.145 87 R CA 1.522 57.620 56.100 -0.002 0.000 0.976 87 R CB -0.194 30.105 30.300 -0.001 0.000 0.866 87 R HN 0.713 nan 8.270 nan 0.000 0.449 88 N N 1.124 119.829 118.700 0.008 0.000 2.289 88 N HA -0.185 4.557 4.740 0.004 0.000 0.184 88 N C 1.461 176.979 175.510 0.012 0.000 1.016 88 N CA 1.394 54.452 53.050 0.013 0.000 0.872 88 N CB -0.141 38.358 38.487 0.019 0.000 0.973 88 N HN 0.318 nan 8.380 nan 0.000 0.433 89 L N -0.361 120.867 121.223 0.008 0.000 2.537 89 L HA 0.245 4.588 4.340 0.004 0.000 0.224 89 L C 2.335 179.204 176.870 -0.002 0.000 1.065 89 L CA -0.056 54.788 54.840 0.008 0.000 0.860 89 L CB -0.034 42.031 42.059 0.010 0.000 1.086 89 L HN -0.033 nan 8.230 nan 0.000 0.482 90 L N 0.258 121.476 121.223 -0.009 0.000 2.083 90 L HA -0.189 4.153 4.340 0.004 0.000 0.209 90 L C 2.814 179.671 176.870 -0.022 0.000 1.083 90 L CA 1.988 56.815 54.840 -0.022 0.000 0.752 90 L CB -0.955 41.092 42.059 -0.021 0.000 0.899 90 L HN 0.453 nan 8.230 nan 0.000 0.433 91 T N -3.591 110.957 114.554 -0.010 0.000 2.746 91 T HA -0.204 4.148 4.350 0.004 0.000 0.267 91 T C 1.844 176.542 174.700 -0.003 0.000 1.039 91 T CA 0.775 62.871 62.100 -0.007 0.000 1.142 91 T CB -0.262 68.606 68.868 0.000 0.000 0.866 91 T HN 0.226 nan 8.240 nan 0.000 0.444 92 Q N 1.536 121.338 119.800 0.003 0.000 2.170 92 Q HA 0.039 4.381 4.340 0.004 0.000 0.203 92 Q C 2.425 178.436 176.000 0.019 0.000 0.976 92 Q CA 1.269 57.081 55.803 0.014 0.000 0.858 92 Q CB -0.569 28.181 28.738 0.021 0.000 0.907 92 Q HN 0.910 nan 8.270 nan 0.000 0.433 93 I N -3.946 116.620 120.570 -0.006 0.000 3.812 93 I HA 0.356 4.528 4.170 0.004 0.000 0.320 93 I C 0.766 176.832 176.117 -0.084 0.000 1.276 93 I CA 0.527 61.804 61.300 -0.038 0.000 1.164 93 I CB -0.254 37.671 38.000 -0.124 0.000 1.009 93 I HN 0.123 nan 8.210 nan 0.000 0.431 94 G N 1.624 110.400 108.800 -0.039 0.000 2.198 94 G HA2 -0.313 3.650 3.960 0.004 0.000 0.257 94 G HA3 -0.313 3.650 3.960 0.004 0.000 0.257 94 G C 0.205 175.072 174.900 -0.056 0.000 1.042 94 G CA 0.134 45.212 45.100 -0.035 0.000 0.791 94 G HN 0.616 nan 8.290 nan 0.000 0.502 95 C N 1.933 121.194 119.300 -0.065 0.000 2.585 95 C HA 0.804 5.266 4.460 0.004 0.000 0.406 95 C C 1.150 176.119 174.990 -0.034 0.000 1.312 95 C CA 0.741 59.722 59.018 -0.061 0.000 1.924 95 C CB -0.429 27.271 27.740 -0.066 0.000 2.578 95 C HN 1.116 nan 8.230 nan 0.000 0.580 96 T N 4.628 119.165 114.554 -0.028 0.000 2.906 96 T HA 0.606 4.958 4.350 0.004 0.000 0.295 96 T C -0.850 173.850 174.700 0.000 0.000 1.075 96 T CA -0.811 61.282 62.100 -0.012 0.000 1.005 96 T CB 0.991 69.850 68.868 -0.014 0.000 1.136 96 T HN 0.605 nan 8.240 nan 0.000 0.498 97 L N 1.925 123.162 121.223 0.024 0.000 2.307 97 L HA 0.593 4.935 4.340 0.004 0.000 0.282 97 L C -0.431 176.492 176.870 0.090 0.000 1.051 97 L CA -0.761 54.117 54.840 0.064 0.000 0.804 97 L CB 1.080 43.198 42.059 0.099 0.000 1.197 97 L HN 0.749 nan 8.230 nan 0.000 0.431 98 N N 2.962 121.735 118.700 0.121 0.000 2.287 98 N HA 0.749 5.491 4.740 0.004 0.000 0.289 98 N C -1.227 174.410 175.510 0.213 0.000 1.066 98 N CA -0.486 52.612 53.050 0.080 0.000 0.841 98 N CB 2.142 40.634 38.487 0.009 0.000 1.599 98 N HN 0.418 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 4.530 4.527 0.005 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574