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 1aaq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QIIIEICGHK 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 0.000 177.318 177.300 0.030 0.000 1.155 1 P CA 0.000 63.122 63.100 0.037 0.000 0.800 1 P CB 0.000 31.720 31.700 0.034 0.000 0.726 2 Q N 0.618 120.437 119.800 0.031 0.000 2.256 2 Q HA 0.575 4.927 4.340 0.020 0.000 0.254 2 Q C -0.627 175.393 176.000 0.033 0.000 0.916 2 Q CA -0.576 55.245 55.803 0.032 0.000 0.932 2 Q CB 0.832 29.591 28.738 0.035 0.000 1.207 2 Q HN 0.331 nan 8.270 nan 0.000 0.426 3 I N 3.535 124.122 120.570 0.028 0.000 2.362 3 I HA 0.232 4.414 4.170 0.020 0.000 0.289 3 I C 0.458 176.597 176.117 0.035 0.000 0.994 3 I CA -0.564 60.754 61.300 0.030 0.000 1.158 3 I CB 1.742 39.749 38.000 0.013 0.000 1.315 3 I HN 0.677 nan 8.210 nan 0.000 0.451 4 T N 4.281 118.875 114.554 0.066 0.000 2.902 4 T HA 0.367 4.729 4.350 0.020 0.000 0.280 4 T C 0.248 174.952 174.700 0.006 0.000 0.992 4 T CA -0.703 61.433 62.100 0.061 0.000 1.015 4 T CB 1.576 70.558 68.868 0.191 0.000 1.044 4 T HN 0.286 nan 8.240 nan 0.000 0.520 5 L N 1.211 122.338 121.223 -0.159 0.000 2.984 5 L HA 0.363 4.715 4.340 0.020 0.000 0.246 5 L C 0.666 177.390 176.870 -0.245 0.000 1.268 5 L CA -0.392 54.339 54.840 -0.182 0.000 1.054 5 L CB -1.350 40.586 42.059 -0.205 0.000 1.393 5 L HN 0.819 nan 8.230 nan 0.000 0.532 6 W N -0.303 120.992 121.300 -0.008 0.000 2.519 6 W HA -0.014 4.658 4.660 0.020 0.000 0.266 6 W C 1.304 177.817 176.519 -0.010 0.000 1.253 6 W CA 0.210 57.550 57.345 -0.009 0.000 1.274 6 W CB 0.331 29.787 29.460 -0.007 0.000 1.114 6 W HN 0.159 nan 8.180 nan 0.000 0.596 7 Q N -0.283 119.612 119.800 0.158 0.000 2.445 7 Q HA 0.353 4.705 4.340 0.020 0.000 0.281 7 Q C -0.136 175.885 176.000 0.035 0.000 1.101 7 Q CA -1.111 54.745 55.803 0.088 0.000 0.833 7 Q CB 1.194 29.983 28.738 0.086 0.000 1.416 7 Q HN -0.035 nan 8.270 nan 0.000 0.451 8 R N 2.044 122.555 120.500 0.019 0.000 2.522 8 R HA 0.104 4.456 4.340 0.020 0.000 0.284 8 R C -1.855 174.445 176.300 0.000 0.000 1.032 8 R CA -1.000 55.099 56.100 -0.001 0.000 1.049 8 R CB -0.072 30.226 30.300 -0.003 0.000 0.956 8 R HN 0.235 nan 8.270 nan 0.000 0.422 9 P HA 0.103 nan 4.420 nan 0.000 0.256 9 P C -0.798 176.496 177.300 -0.011 0.000 1.689 9 P CA 0.210 63.306 63.100 -0.008 0.000 1.124 9 P CB 0.272 31.962 31.700 -0.016 0.000 1.766 10 L N 3.238 124.457 121.223 -0.006 0.000 2.322 10 L HA 0.609 4.961 4.340 0.020 0.000 0.279 10 L C 0.286 177.149 176.870 -0.012 0.000 1.036 10 L CA -0.968 53.866 54.840 -0.010 0.000 0.807 10 L CB 2.183 44.238 42.059 -0.006 0.000 1.226 10 L HN 0.082 nan 8.230 nan 0.000 0.433 11 V N 1.253 121.156 119.914 -0.018 0.000 3.130 11 V HA 0.446 4.578 4.120 0.020 0.000 0.310 11 V C -0.305 175.777 176.094 -0.020 0.000 1.158 11 V CA -0.361 61.926 62.300 -0.022 0.000 1.029 11 V CB 2.975 34.776 31.823 -0.035 0.000 1.057 11 V HN 0.766 nan 8.190 nan 0.000 0.436 12 T N 5.024 119.568 114.554 -0.017 0.000 2.806 12 T HA 0.590 4.952 4.350 0.020 0.000 0.290 12 T C -0.318 174.372 174.700 -0.018 0.000 0.966 12 T CA 0.079 62.170 62.100 -0.015 0.000 1.060 12 T CB 0.370 69.233 68.868 -0.008 0.000 0.927 12 T HN 0.599 nan 8.240 nan 0.000 0.485 13 I N 0.206 120.764 120.570 -0.019 0.000 2.530 13 I HA 0.675 4.857 4.170 0.020 0.000 0.297 13 I C -0.411 175.696 176.117 -0.017 0.000 1.011 13 I CA -1.071 60.217 61.300 -0.020 0.000 1.107 13 I CB 1.766 39.750 38.000 -0.027 0.000 1.285 13 I HN 0.327 nan 8.210 nan 0.000 0.436 14 K N 6.820 127.213 120.400 -0.013 0.000 2.265 14 K HA 0.662 4.994 4.320 0.020 0.000 0.267 14 K C -1.633 174.955 176.600 -0.020 0.000 0.994 14 K CA -0.718 55.561 56.287 -0.014 0.000 0.860 14 K CB 1.854 34.350 32.500 -0.007 0.000 1.099 14 K HN 0.877 nan 8.250 nan 0.000 0.448 15 I N 2.827 123.378 120.570 -0.030 0.000 2.571 15 I HA 0.317 4.499 4.170 0.020 0.000 0.286 15 I C 0.079 176.165 176.117 -0.052 0.000 1.134 15 I CA 0.247 61.520 61.300 -0.044 0.000 1.052 15 I CB 1.508 39.472 38.000 -0.059 0.000 1.237 15 I HN 0.881 nan 8.210 nan 0.000 0.435 16 G N 4.376 113.147 108.800 -0.049 0.000 2.149 16 G HA2 -0.071 3.901 3.960 0.020 0.000 0.235 16 G HA3 -0.071 3.901 3.960 0.020 0.000 0.235 16 G C 1.051 175.932 174.900 -0.032 0.000 1.018 16 G CA 0.212 45.283 45.100 -0.049 0.000 0.728 16 G HN 2.080 nan 8.290 nan 0.000 0.508 17 G N -1.730 107.057 108.800 -0.023 0.000 2.184 17 G HA2 -0.207 3.765 3.960 0.020 0.000 0.264 17 G HA3 -0.207 3.765 3.960 0.020 0.000 0.264 17 G C 0.254 175.143 174.900 -0.018 0.000 0.975 17 G CA 1.415 46.505 45.100 -0.016 0.000 0.642 17 G HN 1.550 nan 8.290 nan 0.000 0.536 18 Q N -0.466 119.320 119.800 -0.024 0.000 2.345 18 Q HA 0.774 5.126 4.340 0.020 0.000 0.268 18 Q C -0.417 175.570 176.000 -0.023 0.000 1.054 18 Q CA -0.941 54.848 55.803 -0.024 0.000 0.835 18 Q CB 2.179 30.898 28.738 -0.031 0.000 1.339 18 Q HN 0.298 nan 8.270 nan 0.000 0.447 19 L N 1.811 123.022 121.223 -0.019 0.000 2.325 19 L HA 0.625 4.977 4.340 0.020 0.000 0.278 19 L C -0.202 176.656 176.870 -0.020 0.000 1.023 19 L CA -0.747 54.082 54.840 -0.017 0.000 0.811 19 L CB 0.876 42.927 42.059 -0.012 0.000 1.249 19 L HN 0.494 nan 8.230 nan 0.000 0.431 20 K N 1.747 122.135 120.400 -0.020 0.000 2.466 20 K HA 0.548 4.880 4.320 0.020 0.000 0.277 20 K C -1.307 175.282 176.600 -0.019 0.000 1.039 20 K CA -0.871 55.403 56.287 -0.022 0.000 0.904 20 K CB 1.549 34.033 32.500 -0.027 0.000 1.506 20 K HN 0.397 nan 8.250 nan 0.000 0.441 21 E N 0.091 120.279 120.200 -0.019 0.000 2.199 21 E HA 0.671 5.033 4.350 0.020 0.000 0.269 21 E C -1.268 175.319 176.600 -0.021 0.000 0.899 21 E CA -0.835 55.554 56.400 -0.018 0.000 0.772 21 E CB 2.171 31.863 29.700 -0.014 0.000 1.155 21 E HN 0.588 nan 8.360 nan 0.000 0.408 22 A N 2.915 125.722 122.820 -0.022 0.000 2.435 22 A HA 0.535 4.867 4.320 0.020 0.000 0.304 22 A C -1.412 176.157 177.584 -0.024 0.000 1.064 22 A CA -0.718 51.305 52.037 -0.024 0.000 0.727 22 A CB 1.057 20.041 19.000 -0.027 0.000 1.284 22 A HN 0.568 nan 8.150 nan 0.000 0.415 23 L N 2.161 123.370 121.223 -0.023 0.000 2.319 23 L HA 0.491 4.843 4.340 0.020 0.000 0.280 23 L C -0.712 176.143 176.870 -0.026 0.000 1.099 23 L CA -0.143 54.683 54.840 -0.023 0.000 0.828 23 L CB 0.431 42.476 42.059 -0.022 0.000 1.150 23 L HN 0.589 nan 8.230 nan 0.000 0.442 24 L N 5.131 126.338 121.223 -0.027 0.000 2.369 24 L HA 0.276 4.628 4.340 0.020 0.000 0.279 24 L C -0.328 176.526 176.870 -0.026 0.000 1.108 24 L CA -0.016 54.807 54.840 -0.028 0.000 0.852 24 L CB 0.310 42.350 42.059 -0.030 0.000 1.169 24 L HN 0.570 nan 8.230 nan 0.000 0.452 25 D N 1.784 122.169 120.400 -0.025 0.000 2.453 25 D HA 0.134 4.786 4.640 0.020 0.000 0.238 25 D C 1.124 177.411 176.300 -0.021 0.000 1.088 25 D CA -0.357 53.628 54.000 -0.025 0.000 0.854 25 D CB 1.564 42.348 40.800 -0.026 0.000 1.076 25 D HN 0.592 nan 8.370 nan 0.000 0.533 26 T N -0.143 114.399 114.554 -0.020 0.000 3.035 26 T HA 0.046 4.408 4.350 0.020 0.000 0.268 26 T C 1.543 176.234 174.700 -0.015 0.000 1.109 26 T CA 0.370 62.462 62.100 -0.014 0.000 1.119 26 T CB 0.146 69.008 68.868 -0.009 0.000 0.900 26 T HN 0.320 nan 8.240 nan 0.000 0.503 27 G N 0.530 109.316 108.800 -0.022 0.000 3.448 27 G HA2 0.559 4.531 3.960 0.020 0.000 0.261 27 G HA3 0.559 4.531 3.960 0.020 0.000 0.261 27 G C 0.172 175.057 174.900 -0.025 0.000 1.173 27 G CA -0.100 44.986 45.100 -0.024 0.000 0.835 27 G HN 0.762 nan 8.290 nan 0.000 0.534 28 A N 0.348 123.155 122.820 -0.021 0.000 2.311 28 A HA 0.539 4.871 4.320 0.020 0.000 0.306 28 A C 0.596 178.172 177.584 -0.012 0.000 1.189 28 A CA -0.569 51.456 52.037 -0.021 0.000 0.791 28 A CB 1.037 20.024 19.000 -0.023 0.000 1.172 28 A HN 0.079 nan 8.150 nan 0.000 0.481 29 D N 1.081 121.476 120.400 -0.009 0.000 2.178 29 D HA -0.061 4.591 4.640 0.020 0.000 0.202 29 D C -0.194 176.108 176.300 0.005 0.000 0.974 29 D CA 1.360 55.361 54.000 0.000 0.000 0.841 29 D CB 0.238 41.041 40.800 0.004 0.000 0.953 29 D HN 0.608 nan 8.370 nan 0.000 0.478 30 D N 0.450 120.853 120.400 0.004 0.000 2.252 30 D HA 0.202 4.854 4.640 0.020 0.000 0.245 30 D C -0.246 176.056 176.300 0.005 0.000 1.009 30 D CA -0.218 53.788 54.000 0.011 0.000 0.870 30 D CB 1.801 42.612 40.800 0.018 0.000 1.251 30 D HN -0.246 nan 8.370 nan 0.000 0.460 31 T N 1.028 115.586 114.554 0.008 0.000 2.761 31 T HA 0.317 4.679 4.350 0.020 0.000 0.296 31 T C 0.095 174.795 174.700 0.000 0.000 0.934 31 T CA -0.339 61.761 62.100 -0.000 0.000 1.091 31 T CB 0.624 69.493 68.868 0.001 0.000 0.896 31 T HN 0.037 nan 8.240 nan 0.000 0.515 32 V N 5.828 125.737 119.914 -0.008 0.000 2.487 32 V HA 0.510 4.642 4.120 0.020 0.000 0.298 32 V C -0.260 175.823 176.094 -0.019 0.000 1.028 32 V CA -0.852 61.443 62.300 -0.008 0.000 0.860 32 V CB 1.596 33.413 31.823 -0.011 0.000 0.991 32 V HN 0.721 nan 8.190 nan 0.000 0.427 33 L N 4.131 125.339 121.223 -0.025 0.000 2.346 33 L HA 0.589 4.941 4.340 0.020 0.000 0.274 33 L C 0.571 177.418 176.870 -0.038 0.000 1.007 33 L CA -0.685 54.133 54.840 -0.036 0.000 0.818 33 L CB 2.078 44.105 42.059 -0.053 0.000 1.284 33 L HN 0.795 nan 8.230 nan 0.000 0.424 34 E N 1.788 121.966 120.200 -0.037 0.000 2.410 34 E HA 0.090 4.452 4.350 0.020 0.000 0.255 34 E C -0.746 175.826 176.600 -0.046 0.000 1.194 34 E CA -0.816 55.562 56.400 -0.036 0.000 0.955 34 E CB 0.583 30.265 29.700 -0.030 0.000 0.988 34 E HN 0.349 nan 8.360 nan 0.000 0.461 35 E N 1.224 121.397 120.200 -0.044 0.000 2.694 35 E HA -0.036 4.326 4.350 0.020 0.000 0.250 35 E C 0.068 176.633 176.600 -0.058 0.000 0.963 35 E CA 0.818 57.186 56.400 -0.054 0.000 0.949 35 E CB 0.012 29.686 29.700 -0.043 0.000 0.911 35 E HN 0.464 nan 8.360 nan 0.000 0.500 36 M N -0.898 118.655 119.600 -0.078 0.000 2.622 36 M HA 0.380 4.872 4.480 0.020 0.000 0.276 36 M C -0.602 175.643 176.300 -0.092 0.000 1.265 36 M CA -0.959 54.292 55.300 -0.080 0.000 0.850 36 M CB 1.906 34.450 32.600 -0.094 0.000 1.720 36 M HN 0.048 nan 8.290 nan 0.000 0.465 37 S N 2.020 117.675 115.700 -0.074 0.000 3.072 37 S HA 0.561 5.043 4.470 0.020 0.000 0.306 37 S C -0.563 173.984 174.600 -0.088 0.000 1.207 37 S CA -0.615 57.549 58.200 -0.060 0.000 1.008 37 S CB -1.033 62.147 63.200 -0.034 0.000 1.390 37 S HN 0.573 nan 8.310 nan 0.000 0.523 38 L N 4.040 125.184 121.223 -0.132 0.000 2.346 38 L HA 0.664 5.016 4.340 0.020 0.000 0.274 38 L C -1.929 174.938 176.870 -0.005 0.000 1.007 38 L CA -1.943 52.784 54.840 -0.187 0.000 0.818 38 L CB 2.090 43.801 42.059 -0.581 0.000 1.284 38 L HN 0.430 nan 8.230 nan 0.000 0.424 39 P HA 0.707 nan 4.420 nan 0.000 0.285 39 P C -0.288 177.174 177.300 0.269 0.000 1.280 39 P CA -0.082 63.112 63.100 0.156 0.000 0.862 39 P CB 2.328 34.080 31.700 0.086 0.000 1.153 40 G N 0.659 109.611 108.800 0.252 0.000 2.428 40 G HA2 -0.027 3.945 3.960 0.020 0.000 0.202 40 G HA3 -0.027 3.945 3.960 0.020 0.000 0.202 40 G C -1.068 174.003 174.900 0.285 0.000 1.247 40 G CA -0.800 44.442 45.100 0.236 0.000 1.020 40 G HN 0.753 nan 8.290 nan 0.000 0.529 41 R N -0.260 120.353 120.500 0.188 0.000 2.892 41 R HA 0.796 5.148 4.340 0.020 0.000 0.265 41 R C -0.306 175.991 176.300 -0.004 0.000 1.025 41 R CA -0.195 55.917 56.100 0.020 0.000 0.982 41 R CB 1.654 31.896 30.300 -0.097 0.000 1.185 41 R HN 1.193 nan 8.270 nan 0.000 0.484 42 W N -0.209 120.916 121.300 -0.291 0.000 3.059 42 W HA 0.524 5.195 4.660 0.018 0.000 0.329 42 W C -1.435 174.940 176.519 -0.239 0.000 1.246 42 W CA -0.801 56.287 57.345 -0.428 0.000 1.190 42 W CB 0.556 29.478 29.460 -0.897 0.000 1.423 42 W HN 0.193 nan 8.180 nan 0.000 0.571 43 K N 2.451 122.930 120.400 0.132 0.000 2.156 43 K HA 0.529 4.861 4.320 0.020 0.000 0.250 43 K C -2.230 174.568 176.600 0.330 0.000 0.955 43 K CA -1.969 54.371 56.287 0.088 0.000 0.855 43 K CB 1.102 33.619 32.500 0.028 0.000 1.101 43 K HN 0.021 nan 8.250 nan 0.000 0.434 44 P HA 0.041 nan 4.420 nan 0.000 0.267 44 P C -0.966 176.410 177.300 0.128 0.000 1.200 44 P CA 0.003 63.241 63.100 0.231 0.000 0.772 44 P CB 0.801 32.602 31.700 0.169 0.000 0.855 45 K N 1.251 121.714 120.400 0.105 0.000 2.672 45 K HA 0.598 4.930 4.320 0.020 0.000 0.295 45 K C -1.719 174.929 176.600 0.080 0.000 1.042 45 K CA -0.827 55.507 56.287 0.080 0.000 0.869 45 K CB 1.815 34.361 32.500 0.077 0.000 1.541 45 K HN 0.446 nan 8.250 nan 0.000 0.396 46 M N 2.779 122.432 119.600 0.088 0.000 2.386 46 M HA 0.505 4.997 4.480 0.020 0.000 0.293 46 M C -1.732 174.666 176.300 0.164 0.000 1.120 46 M CA -0.863 54.510 55.300 0.122 0.000 0.909 46 M CB 1.791 34.456 32.600 0.110 0.000 1.661 46 M HN 0.638 nan 8.290 nan 0.000 0.452 47 I N 2.332 123.002 120.570 0.167 0.000 2.646 47 I HA 0.822 5.004 4.170 0.020 0.000 0.299 47 I C -0.241 175.909 176.117 0.055 0.000 1.036 47 I CA -0.166 61.198 61.300 0.108 0.000 1.074 47 I CB 2.273 40.296 38.000 0.039 0.000 1.258 47 I HN 0.712 nan 8.210 nan 0.000 0.430 48 G N 3.252 111.970 108.800 -0.138 0.000 2.410 48 G HA2 0.721 4.693 3.960 0.020 0.000 0.330 48 G HA3 0.721 4.693 3.960 0.020 0.000 0.330 48 G C -0.583 174.089 174.900 -0.380 0.000 1.142 48 G CA -0.131 44.573 45.100 -0.660 0.000 0.902 48 G HN 0.958 nan 8.290 nan 0.000 0.491 49 G N -0.708 107.847 108.800 -0.408 0.000 2.947 49 G HA2 0.487 4.459 3.960 0.020 0.000 0.293 49 G HA3 0.487 4.459 3.960 0.020 0.000 0.293 49 G C -1.350 173.425 174.900 -0.210 0.000 1.243 49 G CA -0.734 44.229 45.100 -0.228 0.000 0.802 49 G HN 0.634 nan 8.290 nan 0.000 0.560 50 I N 0.863 121.354 120.570 -0.130 0.000 2.472 50 I HA 0.486 4.668 4.170 0.020 0.000 0.290 50 I C 1.329 177.394 176.117 -0.085 0.000 1.016 50 I CA 1.462 62.705 61.300 -0.094 0.000 1.348 50 I CB 1.457 39.419 38.000 -0.063 0.000 1.417 50 I HN 1.386 nan 8.210 nan 0.000 0.521 51 G N 3.567 112.328 108.800 -0.064 0.000 2.162 51 G HA2 0.026 3.998 3.960 0.020 0.000 0.260 51 G HA3 0.026 3.998 3.960 0.020 0.000 0.260 51 G C 0.423 175.302 174.900 -0.034 0.000 0.976 51 G CA 0.142 45.220 45.100 -0.037 0.000 0.655 51 G HN 1.539 nan 8.290 nan 0.000 0.533 52 G N -1.944 106.805 108.800 -0.086 0.000 2.352 52 G HA2 0.542 4.514 3.960 0.020 0.000 0.283 52 G HA3 0.542 4.514 3.960 0.020 0.000 0.283 52 G C -1.371 173.400 174.900 -0.216 0.000 1.308 52 G CA -0.323 44.757 45.100 -0.033 0.000 0.892 52 G HN 0.926 nan 8.290 nan 0.000 0.504 53 F N 0.380 120.331 119.950 0.002 0.000 2.569 53 F HA 0.768 5.296 4.527 0.002 0.000 0.312 53 F C 0.545 176.347 175.800 0.004 0.000 1.109 53 F CA -0.681 57.321 58.000 0.004 0.000 0.919 53 F CB 2.228 41.231 39.000 0.005 0.000 1.211 53 F HN 0.627 nan 8.300 nan 0.000 0.446 54 I N -0.377 120.295 120.570 0.169 0.000 2.934 54 I HA 0.690 4.872 4.170 0.020 0.000 0.306 54 I C -1.257 174.920 176.117 0.100 0.000 1.110 54 I CA -1.368 59.993 61.300 0.103 0.000 1.019 54 I CB 2.151 40.179 38.000 0.048 0.000 1.227 54 I HN 0.275 nan 8.210 nan 0.000 0.434 55 K N 3.058 123.500 120.400 0.070 0.000 2.227 55 K HA 0.634 4.966 4.320 0.020 0.000 0.280 55 K C -0.710 175.915 176.600 0.040 0.000 1.041 55 K CA -0.411 55.913 56.287 0.062 0.000 0.905 55 K CB 1.279 33.813 32.500 0.056 0.000 1.068 55 K HN 0.618 nan 8.250 nan 0.000 0.470 56 V N 0.684 120.623 119.914 0.041 0.000 3.155 56 V HA 0.687 4.819 4.120 0.020 0.000 0.313 56 V C -0.709 175.384 176.094 -0.001 0.000 1.162 56 V CA -1.191 61.116 62.300 0.012 0.000 1.048 56 V CB 1.978 33.816 31.823 0.025 0.000 1.092 56 V HN 0.657 nan 8.190 nan 0.000 0.447 57 R N 1.048 121.506 120.500 -0.069 0.000 2.437 57 R HA 0.510 4.862 4.340 0.020 0.000 0.310 57 R C -0.930 175.354 176.300 -0.026 0.000 0.955 57 R CA -0.498 55.510 56.100 -0.153 0.000 0.851 57 R CB 2.122 31.985 30.300 -0.728 0.000 1.161 57 R HN 0.889 nan 8.270 nan 0.000 0.446 58 Q N 3.439 123.272 119.800 0.056 0.000 2.303 58 Q HA 0.223 4.575 4.340 0.020 0.000 0.257 58 Q C -1.378 174.621 176.000 -0.001 0.000 0.941 58 Q CA -0.429 55.422 55.803 0.081 0.000 0.931 58 Q CB 0.735 29.528 28.738 0.092 0.000 1.215 58 Q HN 0.510 nan 8.270 nan 0.000 0.437 59 Y N 2.200 122.560 120.300 0.099 0.000 2.387 59 Y HA 0.331 4.892 4.550 0.019 0.000 0.336 59 Y C -0.194 175.750 175.900 0.073 0.000 1.067 59 Y CA -0.588 57.576 58.100 0.107 0.000 1.114 59 Y CB 1.550 40.046 38.460 0.060 0.000 1.208 59 Y HN 0.646 nan 8.280 nan 0.000 0.458 60 D N 0.502 121.026 120.400 0.207 0.000 2.442 60 D HA 0.245 4.897 4.640 0.020 0.000 0.254 60 D C -0.229 176.147 176.300 0.128 0.000 1.069 60 D CA -0.282 53.800 54.000 0.136 0.000 1.017 60 D CB 0.788 41.640 40.800 0.087 0.000 1.172 60 D HN 0.405 nan 8.370 nan 0.000 0.561 61 Q N -0.622 119.229 119.800 0.085 0.000 2.468 61 Q HA -0.165 4.187 4.340 0.020 0.000 0.256 61 Q C -0.201 175.836 176.000 0.061 0.000 0.984 61 Q CA 0.602 56.446 55.803 0.067 0.000 1.110 61 Q CB -1.294 27.483 28.738 0.065 0.000 1.527 61 Q HN 0.434 nan 8.270 nan 0.000 0.535 62 I N 0.751 121.355 120.570 0.056 0.000 2.696 62 I HA 0.096 4.278 4.170 0.020 0.000 0.284 62 I C 1.164 177.287 176.117 0.010 0.000 1.129 62 I CA -0.695 60.620 61.300 0.025 0.000 1.410 62 I CB 0.059 38.059 38.000 -0.001 0.000 1.399 62 I HN 0.086 nan 8.210 nan 0.000 0.579 63 I N 6.818 127.387 120.570 -0.000 0.000 2.308 63 I HA 0.258 4.440 4.170 0.020 0.000 0.293 63 I C -0.439 175.674 176.117 -0.007 0.000 1.078 63 I CA 0.067 61.368 61.300 0.001 0.000 1.292 63 I CB -0.254 37.748 38.000 0.003 0.000 1.423 63 I HN 0.245 nan 8.210 nan 0.000 0.493 64 I N 7.575 128.144 120.570 -0.002 0.000 2.362 64 I HA 0.370 4.552 4.170 0.020 0.000 0.289 64 I C -0.097 176.023 176.117 0.004 0.000 0.994 64 I CA -0.308 60.988 61.300 -0.007 0.000 1.158 64 I CB 1.340 39.333 38.000 -0.011 0.000 1.315 64 I HN 0.431 nan 8.210 nan 0.000 0.451 65 E N 6.825 127.028 120.200 0.004 0.000 2.081 65 E HA 0.420 4.782 4.350 0.020 0.000 0.276 65 E C -0.706 175.897 176.600 0.006 0.000 0.950 65 E CA -0.426 55.985 56.400 0.018 0.000 0.776 65 E CB 2.320 32.033 29.700 0.021 0.000 1.094 65 E HN 0.548 nan 8.360 nan 0.000 0.402 66 I N 2.710 123.279 120.570 -0.001 0.000 2.390 66 I HA 0.173 4.355 4.170 0.020 0.000 0.283 66 I C -0.043 176.017 176.117 -0.096 0.000 1.016 66 I CA -0.408 60.862 61.300 -0.049 0.000 1.151 66 I CB 0.756 38.714 38.000 -0.070 0.000 1.293 66 I HN 0.761 nan 8.210 nan 0.000 0.458 67 C N 6.742 126.011 119.300 -0.052 0.000 3.727 67 C HA -0.152 4.320 4.460 0.020 0.000 0.293 67 C C 1.595 176.644 174.990 0.098 0.000 1.339 67 C CA 0.779 59.781 59.018 -0.027 0.000 2.150 67 C CB -2.482 25.202 27.740 -0.093 0.000 1.383 67 C HN 1.657 nan 8.230 nan 0.000 0.614 68 G N 1.071 109.945 108.800 0.125 0.000 2.212 68 G HA2 -0.249 3.723 3.960 0.020 0.000 0.266 68 G HA3 -0.249 3.723 3.960 0.020 0.000 0.266 68 G C -0.205 174.854 174.900 0.265 0.000 0.978 68 G CA 0.997 46.202 45.100 0.175 0.000 0.632 68 G HN 1.257 nan 8.290 nan 0.000 0.537 69 H N 0.519 119.589 119.070 0.000 0.000 2.479 69 H HA 0.696 5.264 4.556 0.020 0.000 0.335 69 H C 0.541 175.869 175.328 0.000 0.000 1.142 69 H CA -0.635 55.413 56.048 0.001 0.000 1.234 69 H CB 0.927 30.690 29.762 0.001 0.000 1.503 69 H HN 0.267 nan 8.280 nan 0.000 0.510 70 K N 0.856 121.330 120.400 0.124 0.000 2.123 70 K HA 0.853 5.185 4.320 0.020 0.000 0.248 70 K C -0.622 176.015 176.600 0.061 0.000 0.969 70 K CA -1.002 55.326 56.287 0.068 0.000 0.882 70 K CB 2.179 34.704 32.500 0.041 0.000 1.080 70 K HN 0.717 nan 8.250 nan 0.000 0.441 71 A N 1.609 124.452 122.820 0.040 0.000 2.608 71 A HA 0.668 5.000 4.320 0.020 0.000 0.292 71 A C -1.835 175.763 177.584 0.023 0.000 1.066 71 A CA -0.682 51.374 52.037 0.032 0.000 0.676 71 A CB 1.221 20.238 19.000 0.028 0.000 1.277 71 A HN 0.682 nan 8.150 nan 0.000 0.413 72 I N 0.633 121.218 120.570 0.024 0.000 2.512 72 I HA 0.695 4.877 4.170 0.020 0.000 0.287 72 I C 0.191 176.325 176.117 0.027 0.000 1.069 72 I CA 0.516 61.831 61.300 0.024 0.000 1.056 72 I CB 1.947 39.962 38.000 0.025 0.000 1.229 72 I HN 1.259 nan 8.210 nan 0.000 0.429 73 G N 3.471 112.290 108.800 0.031 0.000 2.570 73 G HA2 0.365 4.337 3.960 0.020 0.000 0.310 73 G HA3 0.365 4.337 3.960 0.020 0.000 0.310 73 G C -1.405 173.526 174.900 0.052 0.000 1.266 73 G CA -0.471 44.652 45.100 0.037 0.000 0.825 73 G HN 0.342 nan 8.290 nan 0.000 0.483 74 T N 0.540 115.127 114.554 0.055 0.000 2.771 74 T HA 0.565 4.927 4.350 0.020 0.000 0.291 74 T C -0.404 174.337 174.700 0.069 0.000 0.954 74 T CA -0.143 62.003 62.100 0.077 0.000 1.045 74 T CB 1.448 70.356 68.868 0.066 0.000 0.917 74 T HN 0.453 nan 8.240 nan 0.000 0.484 75 V N 4.483 124.454 119.914 0.095 0.000 2.604 75 V HA 0.497 4.629 4.120 0.020 0.000 0.305 75 V C -0.802 175.368 176.094 0.126 0.000 1.043 75 V CA -0.893 61.447 62.300 0.067 0.000 0.888 75 V CB 1.910 33.738 31.823 0.009 0.000 0.995 75 V HN 0.629 nan 8.190 nan 0.000 0.429 76 L N 5.198 126.469 121.223 0.080 0.000 2.319 76 L HA 0.603 4.955 4.340 0.020 0.000 0.281 76 L C -0.316 176.578 176.870 0.040 0.000 1.005 76 L CA -0.031 54.858 54.840 0.081 0.000 0.828 76 L CB 1.891 43.981 42.059 0.051 0.000 1.227 76 L HN 0.404 nan 8.230 nan 0.000 0.415 77 V N 3.070 123.010 119.914 0.044 0.000 2.435 77 V HA 0.992 5.124 4.120 0.020 0.000 0.290 77 V C 0.444 176.520 176.094 -0.031 0.000 1.030 77 V CA -0.045 62.246 62.300 -0.016 0.000 0.881 77 V CB 1.205 33.005 31.823 -0.037 0.000 0.983 77 V HN 0.889 nan 8.190 nan 0.000 0.445 78 G N 4.980 113.759 108.800 -0.035 0.000 2.427 78 G HA2 0.416 4.388 3.960 0.020 0.000 0.306 78 G HA3 0.416 4.388 3.960 0.020 0.000 0.306 78 G C -3.048 171.837 174.900 -0.026 0.000 1.280 78 G CA -0.421 44.659 45.100 -0.032 0.000 0.837 78 G HN 0.402 nan 8.290 nan 0.000 0.482 79 P HA 0.189 nan 4.420 nan 0.000 0.220 79 P C 0.393 177.685 177.300 -0.014 0.000 1.778 79 P CA 0.224 63.316 63.100 -0.014 0.000 0.912 79 P CB -0.105 31.591 31.700 -0.007 0.000 1.861 80 T N 2.035 116.578 114.554 -0.018 0.000 2.860 80 T HA 0.180 4.542 4.350 0.020 0.000 0.299 80 T C -0.903 173.785 174.700 -0.019 0.000 1.045 80 T CA -1.366 60.722 62.100 -0.020 0.000 1.071 80 T CB 0.352 69.207 68.868 -0.022 0.000 0.985 80 T HN 0.117 nan 8.240 nan 0.000 0.537 81 P HA 0.219 nan 4.420 nan 0.000 0.235 81 P C 0.026 177.315 177.300 -0.019 0.000 1.177 81 P CA 0.266 63.355 63.100 -0.018 0.000 0.785 81 P CB 0.305 31.995 31.700 -0.017 0.000 0.885 82 V N 0.037 119.938 119.914 -0.021 0.000 3.178 82 V HA 0.341 4.473 4.120 0.020 0.000 0.302 82 V C -1.407 174.674 176.094 -0.023 0.000 1.262 82 V CA -1.062 61.226 62.300 -0.021 0.000 1.030 82 V CB 2.359 34.170 31.823 -0.020 0.000 1.074 82 V HN -0.180 nan 8.190 nan 0.000 0.438 83 N N 3.884 122.570 118.700 -0.024 0.000 2.475 83 N HA 0.420 5.172 4.740 0.020 0.000 0.267 83 N C -0.679 174.817 175.510 -0.025 0.000 1.169 83 N CA 0.289 53.323 53.050 -0.026 0.000 0.947 83 N CB 0.929 39.400 38.487 -0.027 0.000 1.061 83 N HN 0.541 nan 8.380 nan 0.000 0.466 84 I N 3.473 124.029 120.570 -0.024 0.000 2.339 84 I HA 0.253 4.435 4.170 0.020 0.000 0.290 84 I C -0.102 176.002 176.117 -0.022 0.000 0.994 84 I CA -0.681 60.605 61.300 -0.023 0.000 1.191 84 I CB 1.268 39.254 38.000 -0.023 0.000 1.343 84 I HN 0.169 nan 8.210 nan 0.000 0.458 85 I N 5.725 126.281 120.570 -0.023 0.000 2.315 85 I HA 0.399 4.581 4.170 0.020 0.000 0.291 85 I C 0.789 176.895 176.117 -0.019 0.000 1.006 85 I CA 0.063 61.350 61.300 -0.022 0.000 1.265 85 I CB 0.775 38.758 38.000 -0.028 0.000 1.387 85 I HN 0.603 nan 8.210 nan 0.000 0.475 86 G N 5.519 114.312 108.800 -0.013 0.000 2.820 86 G HA2 0.428 4.400 3.960 0.020 0.000 0.291 86 G HA3 0.428 4.400 3.960 0.020 0.000 0.291 86 G C 0.798 175.694 174.900 -0.007 0.000 1.323 86 G CA -0.527 44.566 45.100 -0.010 0.000 1.055 86 G HN 0.543 nan 8.290 nan 0.000 0.520 87 R N -0.039 120.459 120.500 -0.004 0.000 2.159 87 R HA -0.135 4.216 4.340 0.020 0.000 0.237 87 R C 2.413 178.715 176.300 0.004 0.000 1.131 87 R CA 1.625 57.724 56.100 -0.001 0.000 0.982 87 R CB -0.036 30.264 30.300 0.001 0.000 0.868 87 R HN 0.667 nan 8.270 nan 0.000 0.453 88 N N 0.633 119.336 118.700 0.006 0.000 2.244 88 N HA -0.172 4.580 4.740 0.020 0.000 0.183 88 N C 1.609 177.124 175.510 0.010 0.000 1.016 88 N CA 1.331 54.388 53.050 0.011 0.000 0.866 88 N CB -0.313 38.184 38.487 0.015 0.000 0.980 88 N HN 0.271 nan 8.380 nan 0.000 0.430 89 L N -0.465 120.761 121.223 0.005 0.000 2.145 89 L HA 0.091 4.443 4.340 0.020 0.000 0.201 89 L C 2.125 178.994 176.870 -0.002 0.000 1.075 89 L CA 0.114 54.956 54.840 0.003 0.000 0.773 89 L CB -0.395 41.661 42.059 -0.004 0.000 0.936 89 L HN 0.010 nan 8.230 nan 0.000 0.451 90 L N 0.477 121.695 121.223 -0.009 0.000 2.151 90 L HA -0.258 4.094 4.340 0.020 0.000 0.215 90 L C 2.731 179.600 176.870 -0.002 0.000 1.084 90 L CA 2.478 57.311 54.840 -0.013 0.000 0.764 90 L CB -0.961 41.090 42.059 -0.012 0.000 0.891 90 L HN 0.473 nan 8.230 nan 0.000 0.435 91 T N -5.064 109.493 114.554 0.006 0.000 2.942 91 T HA -0.178 4.184 4.350 0.020 0.000 0.265 91 T C 1.791 176.503 174.700 0.019 0.000 1.062 91 T CA 0.940 63.047 62.100 0.012 0.000 1.139 91 T CB -0.228 68.647 68.868 0.012 0.000 0.883 91 T HN 0.353 nan 8.240 nan 0.000 0.468 92 Q N 1.101 120.913 119.800 0.020 0.000 2.172 92 Q HA 0.094 4.445 4.340 0.020 0.000 0.200 92 Q C 2.051 178.080 176.000 0.049 0.000 0.964 92 Q CA 1.126 56.947 55.803 0.030 0.000 0.855 92 Q CB -0.330 28.424 28.738 0.027 0.000 0.918 92 Q HN 0.886 nan 8.270 nan 0.000 0.444 93 I N -4.318 116.279 120.570 0.046 0.000 3.812 93 I HA 0.396 4.578 4.170 0.020 0.000 0.320 93 I C 0.874 177.047 176.117 0.093 0.000 1.276 93 I CA 0.527 61.886 61.300 0.098 0.000 1.164 93 I CB -0.075 37.917 38.000 -0.013 0.000 1.009 93 I HN 0.187 nan 8.210 nan 0.000 0.431 94 G N 1.313 110.144 108.800 0.052 0.000 2.160 94 G HA2 -0.259 3.713 3.960 0.020 0.000 0.251 94 G HA3 -0.259 3.713 3.960 0.020 0.000 0.251 94 G C 0.264 175.180 174.900 0.026 0.000 1.008 94 G CA 0.063 45.188 45.100 0.042 0.000 0.724 94 G HN 0.561 nan 8.290 nan 0.000 0.514 95 C N 1.102 120.407 119.300 0.008 0.000 2.652 95 C HA 0.714 5.186 4.460 0.020 0.000 0.412 95 C C 1.092 176.087 174.990 0.008 0.000 1.294 95 C CA 0.557 59.576 59.018 0.002 0.000 2.127 95 C CB 0.313 28.046 27.740 -0.013 0.000 2.691 95 C HN 0.906 nan 8.230 nan 0.000 0.615 96 T N 0.748 115.309 114.554 0.011 0.000 2.896 96 T HA 0.635 4.997 4.350 0.020 0.000 0.297 96 T C -0.979 173.735 174.700 0.023 0.000 1.108 96 T CA -0.764 61.344 62.100 0.014 0.000 1.004 96 T CB 1.156 70.029 68.868 0.009 0.000 1.159 96 T HN 0.288 nan 8.240 nan 0.000 0.499 97 L N 2.213 123.458 121.223 0.036 0.000 2.325 97 L HA 0.726 5.078 4.340 0.020 0.000 0.279 97 L C -0.953 175.965 176.870 0.080 0.000 1.054 97 L CA -0.107 54.776 54.840 0.071 0.000 0.804 97 L CB 1.039 43.155 42.059 0.094 0.000 1.200 97 L HN 0.870 nan 8.230 nan 0.000 0.436 98 N N 3.624 122.391 118.700 0.112 0.000 2.446 98 N HA 0.715 5.467 4.740 0.020 0.000 0.272 98 N C -1.329 174.297 175.510 0.194 0.000 1.127 98 N CA -0.552 52.539 53.050 0.069 0.000 0.896 98 N CB 1.698 40.194 38.487 0.016 0.000 1.658 98 N HN 0.398 nan 8.380 nan 0.000 0.483 99 F N 0.000 119.941 119.950 -0.014 0.000 2.286 99 F HA 0.000 4.539 4.527 0.020 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574