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 2p3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTIKVEGQLR EALLDTGADD TVLEDINLSG KWKPKIIGGI DATA SEQUENCE RGFVKVKQYE DILIEICGHR AVGAVLVGPT PANIIGRNML 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 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.123 63.100 0.039 0.000 0.800 1 P CB 0.000 31.722 31.700 0.037 0.000 0.726 2 Q N 0.768 120.586 119.800 0.030 0.000 2.357 2 Q HA 0.600 4.919 4.340 -0.034 0.000 0.266 2 Q C -1.043 174.979 176.000 0.036 0.000 1.021 2 Q CA -0.527 55.294 55.803 0.031 0.000 0.784 2 Q CB 0.779 29.540 28.738 0.040 0.000 1.243 2 Q HN 0.338 nan 8.270 nan 0.000 0.465 3 I N 4.418 125.004 120.570 0.026 0.000 2.307 3 I HA 0.217 4.367 4.170 -0.034 0.000 0.289 3 I C 0.699 176.837 176.117 0.035 0.000 1.021 3 I CA -0.593 60.726 61.300 0.031 0.000 1.224 3 I CB 1.330 39.336 38.000 0.011 0.000 1.376 3 I HN 0.641 nan 8.210 nan 0.000 0.470 4 T N 3.752 118.352 114.554 0.077 0.000 2.788 4 T HA 0.392 4.721 4.350 -0.034 0.000 0.287 4 T C 0.577 175.278 174.700 0.002 0.000 1.007 4 T CA -0.573 61.569 62.100 0.070 0.000 1.005 4 T CB 1.411 70.449 68.868 0.283 0.000 1.012 4 T HN 0.477 nan 8.240 nan 0.000 0.530 5 L N 0.011 121.121 121.223 -0.188 0.000 2.818 5 L HA 0.303 4.622 4.340 -0.034 0.000 0.243 5 L C 1.152 177.898 176.870 -0.206 0.000 1.185 5 L CA -0.541 54.183 54.840 -0.193 0.000 0.988 5 L CB -0.277 41.643 42.059 -0.232 0.000 1.292 5 L HN 0.773 nan 8.230 nan 0.000 0.519 6 W N 0.773 122.066 121.300 -0.010 0.000 2.363 6 W HA -0.123 4.516 4.660 -0.034 0.000 0.296 6 W C 1.565 178.078 176.519 -0.010 0.000 1.212 6 W CA 0.484 57.823 57.345 -0.010 0.000 1.260 6 W CB 0.007 29.463 29.460 -0.006 0.000 1.131 6 W HN -0.019 nan 8.180 nan 0.000 0.530 7 K N -0.263 120.250 120.400 0.189 0.000 2.313 7 K HA 0.403 4.703 4.320 -0.034 0.000 0.235 7 K C -0.270 176.357 176.600 0.045 0.000 1.035 7 K CA -0.860 55.486 56.287 0.099 0.000 0.868 7 K CB 0.865 33.417 32.500 0.087 0.000 1.232 7 K HN -0.306 nan 8.250 nan 0.000 0.459 8 R N 1.768 122.283 120.500 0.025 0.000 2.522 8 R HA 0.091 4.410 4.340 -0.034 0.000 0.284 8 R C -1.861 174.444 176.300 0.007 0.000 1.032 8 R CA -1.161 54.943 56.100 0.006 0.000 1.049 8 R CB 0.172 30.473 30.300 0.003 0.000 0.956 8 R HN 0.419 nan 8.270 nan 0.000 0.422 9 P HA 0.046 nan 4.420 nan 0.000 0.230 9 P C -0.468 176.829 177.300 -0.005 0.000 1.791 9 P CA 0.099 63.197 63.100 -0.003 0.000 1.020 9 P CB -0.028 31.663 31.700 -0.015 0.000 1.977 10 I N 2.466 123.036 120.570 0.000 0.000 2.474 10 I HA 0.216 4.366 4.170 -0.034 0.000 0.287 10 I C 1.081 177.197 176.117 -0.001 0.000 1.048 10 I CA -0.692 60.606 61.300 -0.002 0.000 1.383 10 I CB 1.161 39.161 38.000 0.000 0.000 1.412 10 I HN 0.023 nan 8.210 nan 0.000 0.531 11 V N 1.983 121.894 119.914 -0.005 0.000 3.078 11 V HA 0.601 4.701 4.120 -0.034 0.000 0.311 11 V C 0.016 176.109 176.094 -0.001 0.000 1.138 11 V CA -0.743 61.556 62.300 -0.003 0.000 1.007 11 V CB 1.643 33.460 31.823 -0.010 0.000 1.045 11 V HN 0.719 nan 8.190 nan 0.000 0.432 12 T N 4.476 119.033 114.554 0.004 0.000 2.814 12 T HA 0.592 4.922 4.350 -0.034 0.000 0.297 12 T C 0.024 174.727 174.700 0.006 0.000 0.956 12 T CA 0.410 62.514 62.100 0.005 0.000 1.123 12 T CB -0.021 68.853 68.868 0.010 0.000 0.902 12 T HN 0.939 nan 8.240 nan 0.000 0.528 13 I N 0.049 120.619 120.570 0.001 0.000 2.846 13 I HA 0.883 5.032 4.170 -0.034 0.000 0.307 13 I C -0.740 175.376 176.117 -0.002 0.000 1.053 13 I CA -1.490 59.810 61.300 0.001 0.000 1.050 13 I CB 2.257 40.253 38.000 -0.006 0.000 1.239 13 I HN 0.302 nan 8.210 nan 0.000 0.439 14 K N 4.098 124.498 120.400 0.000 0.000 2.535 14 K HA 0.649 4.948 4.320 -0.034 0.000 0.253 14 K C -2.043 174.552 176.600 -0.008 0.000 0.953 14 K CA -0.477 55.808 56.287 -0.003 0.000 0.863 14 K CB 1.739 34.241 32.500 0.004 0.000 1.111 14 K HN 0.603 nan 8.250 nan 0.000 0.431 15 V N 4.632 124.535 119.914 -0.018 0.000 2.380 15 V HA 0.318 4.418 4.120 -0.034 0.000 0.286 15 V C -0.601 175.475 176.094 -0.030 0.000 1.015 15 V CA -0.763 61.521 62.300 -0.028 0.000 0.834 15 V CB 0.828 32.623 31.823 -0.047 0.000 1.009 15 V HN 1.010 nan 8.190 nan 0.000 0.428 16 E N 3.389 123.577 120.200 -0.021 0.000 2.291 16 E HA -0.240 4.089 4.350 -0.034 0.000 0.181 16 E C 1.252 177.843 176.600 -0.014 0.000 1.480 16 E CA 0.512 56.902 56.400 -0.016 0.000 0.674 16 E CB -1.084 28.601 29.700 -0.025 0.000 1.108 16 E HN 1.541 nan 8.360 nan 0.000 0.357 17 G N 1.025 109.820 108.800 -0.008 0.000 2.180 17 G HA2 -0.381 3.558 3.960 -0.034 0.000 0.263 17 G HA3 -0.381 3.558 3.960 -0.034 0.000 0.263 17 G C 0.074 174.968 174.900 -0.010 0.000 0.989 17 G CA 1.071 46.167 45.100 -0.006 0.000 0.692 17 G HN 0.432 nan 8.290 nan 0.000 0.526 18 Q N -0.451 119.340 119.800 -0.015 0.000 2.325 18 Q HA 0.635 4.955 4.340 -0.034 0.000 0.270 18 Q C 0.108 176.099 176.000 -0.015 0.000 1.020 18 Q CA -0.741 55.052 55.803 -0.017 0.000 0.785 18 Q CB 1.841 30.564 28.738 -0.025 0.000 1.259 18 Q HN 0.338 nan 8.270 nan 0.000 0.452 19 L N 2.874 124.090 121.223 -0.012 0.000 2.319 19 L HA 0.498 4.817 4.340 -0.034 0.000 0.280 19 L C 0.279 177.141 176.870 -0.013 0.000 1.099 19 L CA -0.102 54.732 54.840 -0.009 0.000 0.828 19 L CB 0.440 42.496 42.059 -0.005 0.000 1.150 19 L HN 0.455 nan 8.230 nan 0.000 0.442 20 R N 1.578 122.070 120.500 -0.013 0.000 2.888 20 R HA 0.465 4.784 4.340 -0.034 0.000 0.264 20 R C -1.040 175.253 176.300 -0.011 0.000 1.045 20 R CA -0.933 55.157 56.100 -0.015 0.000 0.962 20 R CB 2.342 32.629 30.300 -0.022 0.000 1.210 20 R HN 0.537 nan 8.270 nan 0.000 0.479 21 E N 0.466 120.659 120.200 -0.012 0.000 2.133 21 E HA 0.469 4.798 4.350 -0.034 0.000 0.274 21 E C -1.331 175.261 176.600 -0.012 0.000 0.930 21 E CA -0.424 55.970 56.400 -0.009 0.000 0.770 21 E CB 1.835 31.531 29.700 -0.007 0.000 1.104 21 E HN 0.545 nan 8.360 nan 0.000 0.403 22 A N 3.331 126.144 122.820 -0.012 0.000 2.380 22 A HA 0.575 4.875 4.320 -0.034 0.000 0.315 22 A C -1.327 176.249 177.584 -0.013 0.000 1.101 22 A CA -0.739 51.289 52.037 -0.015 0.000 0.771 22 A CB 1.042 20.032 19.000 -0.017 0.000 1.287 22 A HN 0.541 nan 8.150 nan 0.000 0.436 23 L N 1.684 122.898 121.223 -0.015 0.000 2.289 23 L HA 0.535 4.854 4.340 -0.034 0.000 0.285 23 L C -0.796 176.063 176.870 -0.017 0.000 1.049 23 L CA -0.155 54.676 54.840 -0.015 0.000 0.804 23 L CB 0.660 42.710 42.059 -0.015 0.000 1.195 23 L HN 0.576 nan 8.230 nan 0.000 0.428 24 L N 5.154 126.365 121.223 -0.019 0.000 2.325 24 L HA 0.288 4.607 4.340 -0.034 0.000 0.284 24 L C -0.436 176.420 176.870 -0.023 0.000 1.089 24 L CA -0.040 54.786 54.840 -0.023 0.000 0.836 24 L CB 0.358 42.401 42.059 -0.028 0.000 1.184 24 L HN 0.627 nan 8.230 nan 0.000 0.444 25 D N 2.187 122.575 120.400 -0.020 0.000 2.464 25 D HA 0.091 4.710 4.640 -0.034 0.000 0.243 25 D C 1.210 177.500 176.300 -0.017 0.000 1.104 25 D CA -0.359 53.629 54.000 -0.019 0.000 0.883 25 D CB 1.441 42.231 40.800 -0.016 0.000 1.050 25 D HN 0.576 nan 8.370 nan 0.000 0.524 26 T N -0.239 114.303 114.554 -0.020 0.000 3.051 26 T HA 0.024 4.354 4.350 -0.034 0.000 0.269 26 T C 1.543 176.235 174.700 -0.013 0.000 1.127 26 T CA 0.586 62.677 62.100 -0.015 0.000 1.107 26 T CB 0.076 68.934 68.868 -0.017 0.000 0.898 26 T HN 0.291 nan 8.240 nan 0.000 0.517 27 G N 0.451 109.241 108.800 -0.017 0.000 3.314 27 G HA2 0.558 4.497 3.960 -0.034 0.000 0.238 27 G HA3 0.558 4.497 3.960 -0.034 0.000 0.238 27 G C 0.202 175.098 174.900 -0.008 0.000 1.184 27 G CA -0.076 45.016 45.100 -0.014 0.000 0.806 27 G HN 0.791 nan 8.290 nan 0.000 0.536 28 A N 0.270 123.087 122.820 -0.006 0.000 2.311 28 A HA 0.547 4.846 4.320 -0.034 0.000 0.306 28 A C 0.600 178.186 177.584 0.003 0.000 1.189 28 A CA -0.531 51.505 52.037 -0.001 0.000 0.791 28 A CB 1.078 20.077 19.000 -0.002 0.000 1.172 28 A HN 0.043 nan 8.150 nan 0.000 0.481 29 D N 1.018 121.422 120.400 0.007 0.000 2.123 29 D HA -0.084 4.535 4.640 -0.034 0.000 0.196 29 D C 0.085 176.392 176.300 0.011 0.000 0.992 29 D CA 1.690 55.696 54.000 0.009 0.000 0.833 29 D CB 0.202 41.009 40.800 0.012 0.000 0.954 29 D HN 0.608 nan 8.370 nan 0.000 0.455 30 D N -0.688 119.720 120.400 0.013 0.000 2.449 30 D HA 0.314 4.933 4.640 -0.034 0.000 0.250 30 D C -0.263 176.044 176.300 0.011 0.000 1.050 30 D CA -0.287 53.723 54.000 0.017 0.000 1.024 30 D CB 1.352 42.166 40.800 0.023 0.000 1.218 30 D HN -0.249 nan 8.370 nan 0.000 0.566 31 T N 0.331 114.892 114.554 0.013 0.000 2.824 31 T HA 0.509 4.838 4.350 -0.034 0.000 0.280 31 T C -0.428 174.275 174.700 0.004 0.000 0.995 31 T CA -0.515 61.588 62.100 0.005 0.000 1.009 31 T CB 1.044 69.915 68.868 0.006 0.000 0.955 31 T HN 0.026 nan 8.240 nan 0.000 0.452 32 V N 4.804 124.715 119.914 -0.006 0.000 2.482 32 V HA 0.464 4.564 4.120 -0.034 0.000 0.295 32 V C -1.008 175.071 176.094 -0.026 0.000 1.026 32 V CA -0.954 61.339 62.300 -0.012 0.000 0.856 32 V CB 1.523 33.340 31.823 -0.010 0.000 1.001 32 V HN 0.566 nan 8.190 nan 0.000 0.424 33 L N 3.569 124.768 121.223 -0.039 0.000 2.307 33 L HA 0.496 4.815 4.340 -0.034 0.000 0.284 33 L C 0.376 177.212 176.870 -0.058 0.000 1.023 33 L CA -0.257 54.550 54.840 -0.054 0.000 0.810 33 L CB 1.585 43.598 42.059 -0.077 0.000 1.231 33 L HN 0.829 nan 8.230 nan 0.000 0.423 34 E N 3.707 123.877 120.200 -0.051 0.000 2.052 34 E HA 0.106 4.436 4.350 -0.034 0.000 0.283 34 E C -0.772 175.797 176.600 -0.053 0.000 1.071 34 E CA -0.291 56.080 56.400 -0.048 0.000 0.851 34 E CB 0.178 29.856 29.700 -0.037 0.000 1.066 34 E HN 0.596 nan 8.360 nan 0.000 0.396 35 D N 2.898 123.262 120.400 -0.060 0.000 2.751 35 D HA -0.217 4.402 4.640 -0.034 0.000 0.233 35 D C -0.236 176.029 176.300 -0.057 0.000 1.149 35 D CA 1.253 55.219 54.000 -0.057 0.000 0.682 35 D CB -1.847 38.926 40.800 -0.044 0.000 1.068 35 D HN 0.555 nan 8.370 nan 0.000 0.429 36 I N -3.076 117.449 120.570 -0.076 0.000 2.437 36 I HA 0.359 4.509 4.170 -0.034 0.000 0.279 36 I C -0.278 175.774 176.117 -0.108 0.000 1.028 36 I CA -1.108 60.146 61.300 -0.077 0.000 1.142 36 I CB 1.131 39.089 38.000 -0.070 0.000 1.266 36 I HN -0.316 nan 8.210 nan 0.000 0.461 37 N N 6.433 125.087 118.700 -0.076 0.000 2.223 37 N HA 0.114 4.833 4.740 -0.034 0.000 0.271 37 N C -0.918 174.525 175.510 -0.111 0.000 1.315 37 N CA 0.654 53.664 53.050 -0.067 0.000 0.835 37 N CB 0.338 38.820 38.487 -0.010 0.000 1.066 37 N HN 0.621 nan 8.380 nan 0.000 0.486 38 L N 1.757 122.859 121.223 -0.203 0.000 2.298 38 L HA 0.314 4.633 4.340 -0.034 0.000 0.284 38 L C 0.311 177.179 176.870 -0.003 0.000 1.013 38 L CA -0.925 53.758 54.840 -0.261 0.000 0.824 38 L CB 1.128 42.746 42.059 -0.734 0.000 1.221 38 L HN 0.603 nan 8.230 nan 0.000 0.418 39 S N 2.189 117.916 115.700 0.045 0.000 2.561 39 S HA 0.470 4.919 4.470 -0.034 0.000 0.294 39 S C 0.457 175.189 174.600 0.219 0.000 1.294 39 S CA 0.185 58.458 58.200 0.122 0.000 1.055 39 S CB 0.913 64.155 63.200 0.070 0.000 0.819 39 S HN 1.124 nan 8.310 nan 0.000 0.503 40 G N 1.685 110.631 108.800 0.242 0.000 2.423 40 G HA2 0.139 4.078 3.960 -0.034 0.000 0.684 40 G HA3 0.139 4.078 3.960 -0.034 0.000 0.684 40 G C -0.937 174.111 174.900 0.247 0.000 1.309 40 G CA -0.572 44.675 45.100 0.245 0.000 0.950 40 G HN 1.132 nan 8.290 nan 0.000 0.587 41 K N -0.437 120.019 120.400 0.093 0.000 2.087 41 K HA 0.824 5.124 4.320 -0.034 0.000 0.255 41 K C 0.367 176.854 176.600 -0.188 0.000 0.988 41 K CA -0.635 55.602 56.287 -0.083 0.000 0.915 41 K CB 1.573 33.991 32.500 -0.137 0.000 1.043 41 K HN 1.106 nan 8.250 nan 0.000 0.457 42 W N -0.557 120.488 121.300 -0.425 0.000 3.040 42 W HA 0.570 5.211 4.660 -0.032 0.000 0.344 42 W C -1.352 175.003 176.519 -0.274 0.000 1.201 42 W CA -1.051 55.957 57.345 -0.563 0.000 1.119 42 W CB 0.726 29.557 29.460 -1.049 0.000 1.478 42 W HN 0.303 nan 8.180 nan 0.000 0.586 43 K N 1.003 121.527 120.400 0.206 0.000 2.375 43 K HA 0.490 4.790 4.320 -0.034 0.000 0.249 43 K C -2.724 174.114 176.600 0.397 0.000 0.942 43 K CA -2.176 54.198 56.287 0.145 0.000 0.806 43 K CB 1.908 34.435 32.500 0.046 0.000 1.227 43 K HN 0.048 nan 8.250 nan 0.000 0.430 44 P HA 0.369 nan 4.420 nan 0.000 0.275 44 P C -0.863 176.538 177.300 0.168 0.000 1.228 44 P CA -0.416 62.886 63.100 0.336 0.000 0.786 44 P CB 0.659 32.523 31.700 0.273 0.000 0.927 45 K N 1.471 121.944 120.400 0.122 0.000 2.575 45 K HA 0.650 4.949 4.320 -0.034 0.000 0.279 45 K C -1.665 174.980 176.600 0.075 0.000 0.969 45 K CA -0.451 55.886 56.287 0.083 0.000 0.868 45 K CB 1.474 34.019 32.500 0.075 0.000 1.457 45 K HN 0.314 nan 8.250 nan 0.000 0.426 46 I N 4.662 125.275 120.570 0.072 0.000 2.500 46 I HA 0.408 4.558 4.170 -0.034 0.000 0.286 46 I C -0.461 175.708 176.117 0.087 0.000 1.063 46 I CA -0.898 60.462 61.300 0.100 0.000 1.062 46 I CB 1.406 39.485 38.000 0.131 0.000 1.223 46 I HN 0.540 nan 8.210 nan 0.000 0.435 47 I N 2.651 123.275 120.570 0.090 0.000 2.488 47 I HA 0.839 4.989 4.170 -0.034 0.000 0.299 47 I C 0.461 176.644 176.117 0.111 0.000 0.984 47 I CA -0.455 60.890 61.300 0.075 0.000 1.250 47 I CB 1.545 39.575 38.000 0.049 0.000 1.389 47 I HN 0.516 nan 8.210 nan 0.000 0.488 48 G N 2.313 111.168 108.800 0.092 0.000 2.441 48 G HA2 0.737 4.676 3.960 -0.034 0.000 0.334 48 G HA3 0.737 4.676 3.960 -0.034 0.000 0.334 48 G C -0.445 174.495 174.900 0.067 0.000 1.161 48 G CA -0.417 44.751 45.100 0.112 0.000 0.935 48 G HN 1.024 nan 8.290 nan 0.000 0.488 49 G N -0.836 108.001 108.800 0.062 0.000 3.137 49 G HA2 0.455 4.394 3.960 -0.034 0.000 0.196 49 G HA3 0.455 4.394 3.960 -0.034 0.000 0.196 49 G C -0.949 173.968 174.900 0.028 0.000 1.135 49 G CA -0.634 44.485 45.100 0.033 0.000 0.803 49 G HN 0.512 nan 8.290 nan 0.000 0.619 50 I N 1.372 121.950 120.570 0.014 0.000 2.416 50 I HA 0.452 4.601 4.170 -0.034 0.000 0.288 50 I C 1.088 177.213 176.117 0.012 0.000 1.051 50 I CA 0.381 61.687 61.300 0.011 0.000 1.375 50 I CB 1.201 39.201 38.000 0.001 0.000 1.407 50 I HN 0.909 nan 8.210 nan 0.000 0.516 51 R N 4.643 125.155 120.500 0.020 0.000 1.175 51 R HA -0.146 4.174 4.340 -0.034 0.000 0.012 51 R C 0.342 176.669 176.300 0.046 0.000 0.961 51 R CA 1.375 57.487 56.100 0.020 0.000 1.989 51 R CB -1.589 28.713 30.300 0.004 0.000 0.117 51 R HN 0.841 nan 8.270 nan 0.000 0.732 52 G N -1.407 107.417 108.800 0.040 0.000 3.135 52 G HA2 0.578 4.517 3.960 -0.034 0.000 0.278 52 G HA3 0.578 4.517 3.960 -0.034 0.000 0.278 52 G C -1.180 173.811 174.900 0.151 0.000 1.302 52 G CA -0.351 44.798 45.100 0.081 0.000 0.880 52 G HN 0.628 nan 8.290 nan 0.000 0.574 53 F N 0.037 119.984 119.950 -0.004 0.000 2.529 53 F HA 0.733 5.259 4.527 -0.002 0.000 0.320 53 F C -0.230 175.566 175.800 -0.006 0.000 1.118 53 F CA -1.497 56.500 58.000 -0.004 0.000 0.915 53 F CB 1.847 40.847 39.000 -0.001 0.000 1.161 53 F HN 0.445 nan 8.300 nan 0.000 0.445 54 V N 0.740 120.679 119.914 0.041 0.000 2.732 54 V HA 0.616 4.715 4.120 -0.034 0.000 0.310 54 V C -0.555 175.576 176.094 0.062 0.000 1.053 54 V CA -1.252 61.031 62.300 -0.030 0.000 0.957 54 V CB 1.698 33.492 31.823 -0.048 0.000 1.018 54 V HN 0.856 nan 8.190 nan 0.000 0.452 55 K N 3.235 123.653 120.400 0.030 0.000 2.234 55 K HA 0.697 4.996 4.320 -0.034 0.000 0.282 55 K C -0.412 176.178 176.600 -0.017 0.000 1.039 55 K CA -0.452 55.862 56.287 0.045 0.000 0.928 55 K CB 1.668 34.195 32.500 0.045 0.000 1.039 55 K HN 0.945 nan 8.250 nan 0.000 0.470 56 V N -1.071 118.830 119.914 -0.021 0.000 3.102 56 V HA 0.483 4.582 4.120 -0.034 0.000 0.312 56 V C -1.168 174.844 176.094 -0.136 0.000 1.135 56 V CA -1.285 60.971 62.300 -0.074 0.000 1.022 56 V CB 1.854 33.663 31.823 -0.023 0.000 1.056 56 V HN 0.638 nan 8.190 nan 0.000 0.436 57 K N 2.439 122.689 120.400 -0.249 0.000 2.234 57 K HA 0.429 4.729 4.320 -0.034 0.000 0.277 57 K C -0.603 175.999 176.600 0.002 0.000 1.038 57 K CA -0.290 55.754 56.287 -0.406 0.000 0.888 57 K CB 1.776 33.713 32.500 -0.938 0.000 1.091 57 K HN 0.845 nan 8.250 nan 0.000 0.467 58 Q N 3.259 123.115 119.800 0.093 0.000 2.267 58 Q HA 0.170 4.489 4.340 -0.034 0.000 0.255 58 Q C -1.415 174.686 176.000 0.169 0.000 0.923 58 Q CA -0.461 55.441 55.803 0.165 0.000 0.925 58 Q CB 0.594 29.406 28.738 0.123 0.000 1.195 58 Q HN 0.441 nan 8.270 nan 0.000 0.417 59 Y N 2.143 122.504 120.300 0.101 0.000 2.364 59 Y HA 0.317 4.845 4.550 -0.036 0.000 0.340 59 Y C 0.035 175.980 175.900 0.075 0.000 0.975 59 Y CA -1.005 57.163 58.100 0.115 0.000 1.089 59 Y CB 1.470 39.987 38.460 0.096 0.000 1.192 59 Y HN 0.565 nan 8.280 nan 0.000 0.454 60 E N 1.703 122.022 120.200 0.198 0.000 2.312 60 E HA 0.122 4.451 4.350 -0.034 0.000 0.259 60 E C -0.035 176.636 176.600 0.118 0.000 1.122 60 E CA -0.159 56.316 56.400 0.125 0.000 0.922 60 E CB 0.531 30.279 29.700 0.081 0.000 1.109 60 E HN 0.721 nan 8.360 nan 0.000 0.442 61 D N -0.378 120.070 120.400 0.081 0.000 2.997 61 D HA -0.211 4.408 4.640 -0.034 0.000 0.226 61 D C 0.259 176.599 176.300 0.067 0.000 1.189 61 D CA 0.652 54.691 54.000 0.065 0.000 0.834 61 D CB -1.047 39.787 40.800 0.057 0.000 1.105 61 D HN 0.228 nan 8.370 nan 0.000 0.415 62 I N 1.227 121.843 120.570 0.077 0.000 2.683 62 I HA -0.011 4.138 4.170 -0.034 0.000 0.286 62 I C 1.164 177.298 176.117 0.029 0.000 1.175 62 I CA -0.205 61.124 61.300 0.050 0.000 1.429 62 I CB 0.227 38.246 38.000 0.032 0.000 1.371 62 I HN 0.116 nan 8.210 nan 0.000 0.569 63 L N 8.053 129.288 121.223 0.020 0.000 2.281 63 L HA 0.410 4.729 4.340 -0.034 0.000 0.285 63 L C -0.381 176.493 176.870 0.007 0.000 1.074 63 L CA -0.248 54.602 54.840 0.016 0.000 0.817 63 L CB 0.382 42.450 42.059 0.016 0.000 1.168 63 L HN 0.417 nan 8.230 nan 0.000 0.434 64 I N 4.679 125.256 120.570 0.010 0.000 2.389 64 I HA 0.231 4.380 4.170 -0.034 0.000 0.288 64 I C -0.304 175.823 176.117 0.017 0.000 0.999 64 I CA -0.568 60.736 61.300 0.006 0.000 1.129 64 I CB 2.027 40.027 38.000 0.001 0.000 1.288 64 I HN 0.577 nan 8.210 nan 0.000 0.444 65 E N 7.560 127.770 120.200 0.016 0.000 2.044 65 E HA 0.388 4.718 4.350 -0.034 0.000 0.282 65 E C -0.990 175.630 176.600 0.034 0.000 1.031 65 E CA -0.357 56.061 56.400 0.030 0.000 0.824 65 E CB 0.635 30.350 29.700 0.024 0.000 1.076 65 E HN 0.465 nan 8.360 nan 0.000 0.395 66 I N 4.899 125.498 120.570 0.048 0.000 2.307 66 I HA 0.142 4.292 4.170 -0.034 0.000 0.289 66 I C 0.003 176.154 176.117 0.057 0.000 1.021 66 I CA -0.877 60.442 61.300 0.031 0.000 1.224 66 I CB 1.130 39.130 38.000 0.001 0.000 1.376 66 I HN 0.705 nan 8.210 nan 0.000 0.470 67 C N 6.366 125.695 119.300 0.049 0.000 3.563 67 C HA -0.189 4.250 4.460 -0.034 0.000 0.284 67 C C 1.693 176.799 174.990 0.193 0.000 1.356 67 C CA 0.906 59.967 59.018 0.071 0.000 2.166 67 C CB -2.310 25.442 27.740 0.019 0.000 1.399 67 C HN 1.284 nan 8.230 nan 0.000 0.583 68 G N 0.503 109.398 108.800 0.157 0.000 2.267 68 G HA2 -0.248 3.692 3.960 -0.034 0.000 0.257 68 G HA3 -0.248 3.692 3.960 -0.034 0.000 0.257 68 G C -0.070 174.897 174.900 0.112 0.000 0.998 68 G CA 0.659 45.841 45.100 0.136 0.000 0.620 68 G HN 1.044 nan 8.290 nan 0.000 0.529 69 H N 1.452 120.524 119.070 0.004 0.000 2.504 69 H HA 0.416 4.951 4.556 -0.034 0.000 0.322 69 H C 0.950 176.280 175.328 0.004 0.000 1.055 69 H CA -0.582 55.469 56.048 0.005 0.000 1.231 69 H CB 0.892 30.657 29.762 0.006 0.000 1.417 69 H HN 0.619 nan 8.280 nan 0.000 0.472 70 R N 1.995 122.557 120.500 0.102 0.000 2.726 70 R HA 0.687 5.006 4.340 -0.034 0.000 0.272 70 R C -0.892 175.447 176.300 0.064 0.000 1.097 70 R CA -0.753 55.386 56.100 0.065 0.000 1.198 70 R CB 0.703 31.025 30.300 0.036 0.000 1.114 70 R HN 0.584 nan 8.270 nan 0.000 0.550 71 A N 0.946 123.792 122.820 0.043 0.000 2.547 71 A HA 0.370 4.669 4.320 -0.034 0.000 0.300 71 A C -1.267 176.333 177.584 0.028 0.000 1.061 71 A CA -0.833 51.225 52.037 0.036 0.000 0.808 71 A CB 1.519 20.538 19.000 0.033 0.000 1.304 71 A HN 0.414 nan 8.150 nan 0.000 0.393 72 V N 1.660 121.591 119.914 0.028 0.000 2.481 72 V HA 0.881 4.981 4.120 -0.034 0.000 0.286 72 V C 0.857 176.970 176.094 0.031 0.000 1.042 72 V CA 0.818 63.135 62.300 0.029 0.000 0.928 72 V CB 1.476 33.317 31.823 0.029 0.000 0.986 72 V HN 1.739 nan 8.190 nan 0.000 0.462 73 G N 2.366 111.187 108.800 0.036 0.000 2.550 73 G HA2 0.631 4.570 3.960 -0.034 0.000 0.293 73 G HA3 0.631 4.570 3.960 -0.034 0.000 0.293 73 G C -1.004 173.929 174.900 0.055 0.000 1.402 73 G CA -0.234 44.890 45.100 0.040 0.000 0.784 73 G HN 0.980 nan 8.290 nan 0.000 0.482 74 A N -0.558 122.297 122.820 0.058 0.000 2.454 74 A HA 0.592 4.892 4.320 -0.034 0.000 0.260 74 A C -0.166 177.463 177.584 0.075 0.000 1.106 74 A CA -0.071 52.014 52.037 0.080 0.000 0.780 74 A CB 0.544 19.586 19.000 0.070 0.000 1.044 74 A HN 1.313 nan 8.150 nan 0.000 0.498 75 V N 4.704 124.680 119.914 0.105 0.000 2.531 75 V HA 0.313 4.413 4.120 -0.034 0.000 0.301 75 V C -0.180 175.983 176.094 0.115 0.000 1.034 75 V CA -0.374 61.968 62.300 0.069 0.000 0.865 75 V CB 1.587 33.418 31.823 0.013 0.000 0.995 75 V HN 0.789 nan 8.190 nan 0.000 0.424 76 L N 5.448 126.714 121.223 0.071 0.000 2.312 76 L HA 0.649 4.968 4.340 -0.034 0.000 0.281 76 L C -0.634 176.249 176.870 0.022 0.000 1.070 76 L CA -0.642 54.241 54.840 0.072 0.000 0.805 76 L CB 1.624 43.708 42.059 0.041 0.000 1.174 76 L HN 0.332 nan 8.230 nan 0.000 0.434 77 V N 1.980 121.906 119.914 0.020 0.000 2.483 77 V HA 0.931 5.031 4.120 -0.034 0.000 0.297 77 V C 0.265 176.312 176.094 -0.078 0.000 1.027 77 V CA -0.376 61.892 62.300 -0.053 0.000 0.855 77 V CB 1.366 33.126 31.823 -0.104 0.000 0.995 77 V HN 0.993 nan 8.190 nan 0.000 0.424 78 G N 4.753 113.509 108.800 -0.074 0.000 2.356 78 G HA2 0.500 4.439 3.960 -0.034 0.000 0.294 78 G HA3 0.500 4.439 3.960 -0.034 0.000 0.294 78 G C -3.294 171.570 174.900 -0.061 0.000 1.423 78 G CA -0.741 44.312 45.100 -0.077 0.000 0.806 78 G HN 0.396 nan 8.290 nan 0.000 0.527 79 P HA 0.181 nan 4.420 nan 0.000 0.241 79 P C 0.178 177.450 177.300 -0.046 0.000 1.760 79 P CA 0.441 63.510 63.100 -0.052 0.000 1.081 79 P CB -0.004 31.663 31.700 -0.056 0.000 1.975 80 T N 1.709 116.238 114.554 -0.040 0.000 2.902 80 T HA 0.405 4.734 4.350 -0.034 0.000 0.283 80 T C -1.643 173.038 174.700 -0.031 0.000 1.009 80 T CA -2.308 59.773 62.100 -0.033 0.000 1.051 80 T CB 1.047 69.898 68.868 -0.028 0.000 0.999 80 T HN -0.085 nan 8.240 nan 0.000 0.474 81 P HA 0.211 nan 4.420 nan 0.000 0.220 81 P C -0.273 177.013 177.300 -0.022 0.000 1.148 81 P CA 0.494 63.579 63.100 -0.025 0.000 0.803 81 P CB 0.193 31.880 31.700 -0.022 0.000 0.782 82 A N -1.104 121.703 122.820 -0.022 0.000 2.515 82 A HA 0.513 4.813 4.320 -0.034 0.000 0.296 82 A C -0.792 176.778 177.584 -0.023 0.000 1.094 82 A CA -0.754 51.271 52.037 -0.020 0.000 0.718 82 A CB 0.809 19.799 19.000 -0.017 0.000 1.307 82 A HN -0.178 nan 8.150 nan 0.000 0.408 83 N N 1.000 119.687 118.700 -0.023 0.000 2.475 83 N HA 0.291 5.010 4.740 -0.034 0.000 0.267 83 N C -0.881 174.617 175.510 -0.020 0.000 1.169 83 N CA 0.543 53.579 53.050 -0.024 0.000 0.947 83 N CB 0.653 39.125 38.487 -0.025 0.000 1.061 83 N HN 0.508 nan 8.380 nan 0.000 0.466 84 I N 3.200 123.759 120.570 -0.019 0.000 2.382 84 I HA 0.251 4.401 4.170 -0.034 0.000 0.286 84 I C -0.196 175.913 176.117 -0.013 0.000 1.002 84 I CA -0.807 60.484 61.300 -0.015 0.000 1.135 84 I CB 1.468 39.460 38.000 -0.013 0.000 1.288 84 I HN 0.157 nan 8.210 nan 0.000 0.448 85 I N 5.904 126.466 120.570 -0.014 0.000 2.291 85 I HA 0.269 4.419 4.170 -0.034 0.000 0.292 85 I C 0.993 177.105 176.117 -0.010 0.000 1.064 85 I CA 0.083 61.375 61.300 -0.012 0.000 1.269 85 I CB 0.348 38.339 38.000 -0.016 0.000 1.418 85 I HN 0.572 nan 8.210 nan 0.000 0.485 86 G N 5.709 114.506 108.800 -0.005 0.000 2.547 86 G HA2 0.314 4.253 3.960 -0.034 0.000 0.291 86 G HA3 0.314 4.253 3.960 -0.034 0.000 0.291 86 G C 1.013 175.912 174.900 -0.001 0.000 1.211 86 G CA -0.540 44.558 45.100 -0.002 0.000 0.950 86 G HN 0.588 nan 8.290 nan 0.000 0.504 87 R N 0.217 120.717 120.500 0.000 0.000 2.133 87 R HA -0.203 4.116 4.340 -0.034 0.000 0.247 87 R C 2.484 178.787 176.300 0.005 0.000 1.151 87 R CA 1.701 57.802 56.100 0.001 0.000 0.971 87 R CB -0.341 29.961 30.300 0.003 0.000 0.866 87 R HN 0.777 nan 8.270 nan 0.000 0.447 88 N N 0.789 119.494 118.700 0.009 0.000 2.094 88 N HA -0.227 4.492 4.740 -0.034 0.000 0.191 88 N C 1.513 177.030 175.510 0.012 0.000 1.023 88 N CA 1.760 54.818 53.050 0.013 0.000 0.857 88 N CB -0.124 38.374 38.487 0.018 0.000 1.013 88 N HN 0.227 nan 8.380 nan 0.000 0.426 89 M N 0.274 119.878 119.600 0.008 0.000 2.394 89 M HA 0.186 4.646 4.480 -0.034 0.000 0.266 89 M C 2.356 178.655 176.300 -0.001 0.000 1.098 89 M CA 0.301 55.605 55.300 0.006 0.000 1.149 89 M CB -0.603 31.999 32.600 0.002 0.000 1.369 89 M HN 0.116 nan 8.290 nan 0.000 0.450 90 L N 0.396 121.615 121.223 -0.007 0.000 2.141 90 L HA -0.160 4.159 4.340 -0.034 0.000 0.209 90 L C 2.517 179.380 176.870 -0.012 0.000 1.094 90 L CA 1.640 56.471 54.840 -0.016 0.000 0.763 90 L CB -0.887 41.162 42.059 -0.016 0.000 0.908 90 L HN 0.416 nan 8.230 nan 0.000 0.437 91 T N -3.545 111.008 114.554 -0.001 0.000 2.867 91 T HA -0.214 4.116 4.350 -0.034 0.000 0.268 91 T C 1.718 176.423 174.700 0.009 0.000 1.057 91 T CA 0.948 63.050 62.100 0.004 0.000 1.136 91 T CB -0.179 68.694 68.868 0.008 0.000 0.874 91 T HN 0.374 nan 8.240 nan 0.000 0.466 92 Q N 1.013 120.820 119.800 0.012 0.000 2.137 92 Q HA 0.187 4.507 4.340 -0.034 0.000 0.198 92 Q C 2.386 178.406 176.000 0.033 0.000 0.960 92 Q CA 1.163 56.980 55.803 0.023 0.000 0.847 92 Q CB -0.414 28.339 28.738 0.025 0.000 0.915 92 Q HN 0.812 nan 8.270 nan 0.000 0.448 93 I N -2.190 118.387 120.570 0.013 0.000 3.456 93 I HA 0.205 4.354 4.170 -0.034 0.000 0.291 93 I C 0.663 176.774 176.117 -0.009 0.000 1.307 93 I CA 0.613 61.914 61.300 0.003 0.000 1.333 93 I CB -0.887 37.049 38.000 -0.107 0.000 1.032 93 I HN 0.199 nan 8.210 nan 0.000 0.506 94 G N 1.669 110.474 108.800 0.009 0.000 2.323 94 G HA2 -0.324 3.615 3.960 -0.034 0.000 0.292 94 G HA3 -0.324 3.615 3.960 -0.034 0.000 0.292 94 G C 0.130 175.021 174.900 -0.014 0.000 1.040 94 G CA 0.202 45.308 45.100 0.010 0.000 0.942 94 G HN 0.646 nan 8.290 nan 0.000 0.506 95 C N 1.872 121.154 119.300 -0.029 0.000 2.347 95 C HA 0.848 5.288 4.460 -0.034 0.000 0.353 95 C C 1.025 176.007 174.990 -0.012 0.000 1.273 95 C CA 0.490 59.487 59.018 -0.035 0.000 1.861 95 C CB -0.313 27.397 27.740 -0.050 0.000 2.420 95 C HN 0.952 nan 8.230 nan 0.000 0.542 96 T N 4.862 119.414 114.554 -0.004 0.000 2.907 96 T HA 0.580 4.909 4.350 -0.034 0.000 0.292 96 T C -0.636 174.078 174.700 0.024 0.000 1.043 96 T CA -0.774 61.333 62.100 0.010 0.000 1.003 96 T CB 1.074 69.948 68.868 0.010 0.000 1.084 96 T HN 0.609 nan 8.240 nan 0.000 0.483 97 L N 1.821 123.071 121.223 0.046 0.000 2.350 97 L HA 0.479 4.798 4.340 -0.034 0.000 0.275 97 L C 0.065 177.012 176.870 0.128 0.000 1.099 97 L CA -0.540 54.351 54.840 0.086 0.000 0.808 97 L CB 0.757 42.881 42.059 0.108 0.000 1.149 97 L HN 0.772 nan 8.230 nan 0.000 0.442 98 N N 3.132 121.933 118.700 0.169 0.000 2.533 98 N HA 0.550 5.269 4.740 -0.034 0.000 0.289 98 N C -1.291 174.366 175.510 0.245 0.000 1.103 98 N CA -0.469 52.663 53.050 0.137 0.000 0.877 98 N CB 1.432 39.955 38.487 0.060 0.000 1.419 98 N HN 0.416 nan 8.380 nan 0.000 0.517 99 F N 0.000 119.939 119.950 -0.019 0.000 2.286 99 F HA 0.000 4.507 4.527 -0.034 0.000 0.279 99 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 99 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574