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 2fxd_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPI VTVKIGGQLK EALLDTGADD TVIEEMNLPG KWKPKIIGGI DATA SEQUENCE GGFIKVRQYD QIIIEIAGHK AIGTVLVGPT PFNVIGRNLM TQIGATLNF 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 0.000 177.309 177.300 0.014 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.716 31.700 0.026 0.000 0.726 2 Q N 1.056 120.864 119.800 0.013 0.000 2.368 2 Q HA 0.602 4.943 4.340 0.003 0.000 0.263 2 Q C -1.033 174.968 176.000 0.002 0.000 1.009 2 Q CA -0.589 55.217 55.803 0.005 0.000 0.818 2 Q CB 0.723 29.466 28.738 0.009 0.000 1.239 2 Q HN 0.385 nan 8.270 nan 0.000 0.464 3 I N 4.420 124.983 120.570 -0.012 0.000 2.321 3 I HA 0.229 4.401 4.170 0.003 0.000 0.291 3 I C 0.719 176.800 176.117 -0.060 0.000 0.998 3 I CA -0.639 60.649 61.300 -0.020 0.000 1.227 3 I CB 1.460 39.448 38.000 -0.021 0.000 1.368 3 I HN 0.691 nan 8.210 nan 0.000 0.466 4 T N 3.718 118.230 114.554 -0.071 0.000 2.788 4 T HA 0.447 4.799 4.350 0.003 0.000 0.280 4 T C 0.493 175.040 174.700 -0.255 0.000 0.984 4 T CA -0.577 61.395 62.100 -0.214 0.000 0.972 4 T CB 1.353 70.078 68.868 -0.238 0.000 1.039 4 T HN 0.496 nan 8.240 nan 0.000 0.530 5 L N -0.485 120.457 121.223 -0.468 0.000 3.014 5 L HA 0.323 4.665 4.340 0.003 0.000 0.263 5 L C 1.298 178.021 176.870 -0.245 0.000 1.207 5 L CA -0.586 54.069 54.840 -0.309 0.000 1.017 5 L CB -0.199 41.689 42.059 -0.286 0.000 1.360 5 L HN 0.777 nan 8.230 nan 0.000 0.560 6 W N 1.246 122.534 121.300 -0.021 0.000 2.342 6 W HA -0.124 4.536 4.660 0.001 0.000 0.297 6 W C 1.190 177.695 176.519 -0.024 0.000 1.213 6 W CA 0.550 57.883 57.345 -0.021 0.000 1.251 6 W CB -0.005 29.446 29.460 -0.015 0.000 1.136 6 W HN 0.030 nan 8.180 nan 0.000 0.526 7 K N -0.417 120.088 120.400 0.175 0.000 2.346 7 K HA 0.417 4.739 4.320 0.003 0.000 0.238 7 K C -0.230 176.381 176.600 0.018 0.000 1.039 7 K CA -1.163 55.175 56.287 0.085 0.000 0.861 7 K CB 1.201 33.751 32.500 0.083 0.000 1.278 7 K HN -0.342 nan 8.250 nan 0.000 0.460 8 R N 2.127 122.623 120.500 -0.006 0.000 2.522 8 R HA 0.042 4.384 4.340 0.003 0.000 0.284 8 R C -1.981 174.299 176.300 -0.033 0.000 1.032 8 R CA -1.072 55.005 56.100 -0.039 0.000 1.049 8 R CB -0.164 30.100 30.300 -0.060 0.000 0.956 8 R HN 0.296 nan 8.270 nan 0.000 0.422 9 P HA 0.071 nan 4.420 nan 0.000 0.237 9 P C -0.611 176.670 177.300 -0.032 0.000 1.788 9 P CA 0.303 63.382 63.100 -0.036 0.000 1.061 9 P CB -0.078 31.594 31.700 -0.047 0.000 1.967 10 I N 2.559 123.115 120.570 -0.023 0.000 2.331 10 I HA 0.291 4.462 4.170 0.003 0.000 0.292 10 I C 0.932 177.048 176.117 -0.002 0.000 0.998 10 I CA -0.890 60.400 61.300 -0.017 0.000 1.267 10 I CB 1.753 39.742 38.000 -0.017 0.000 1.386 10 I HN 0.052 nan 8.210 nan 0.000 0.476 11 V N 1.680 121.596 119.914 0.002 0.000 3.155 11 V HA 0.635 4.757 4.120 0.003 0.000 0.313 11 V C -0.153 175.949 176.094 0.013 0.000 1.162 11 V CA -0.584 61.722 62.300 0.009 0.000 1.048 11 V CB 1.875 33.705 31.823 0.011 0.000 1.092 11 V HN 0.621 nan 8.190 nan 0.000 0.447 12 T N 2.258 116.821 114.554 0.016 0.000 2.799 12 T HA 0.675 5.027 4.350 0.003 0.000 0.286 12 T C -0.145 174.567 174.700 0.019 0.000 0.973 12 T CA -0.026 62.084 62.100 0.016 0.000 1.035 12 T CB 1.015 69.892 68.868 0.015 0.000 0.932 12 T HN 1.410 nan 8.240 nan 0.000 0.469 13 V N 0.890 120.814 119.914 0.018 0.000 3.074 13 V HA 0.753 4.874 4.120 0.003 0.000 0.314 13 V C -0.743 175.360 176.094 0.014 0.000 1.117 13 V CA -1.308 61.004 62.300 0.019 0.000 1.014 13 V CB 2.129 33.964 31.823 0.021 0.000 1.057 13 V HN 0.757 nan 8.190 nan 0.000 0.438 14 K N 2.418 122.826 120.400 0.014 0.000 2.339 14 K HA 0.716 5.038 4.320 0.003 0.000 0.264 14 K C -1.481 175.122 176.600 0.004 0.000 0.986 14 K CA -0.649 55.642 56.287 0.007 0.000 0.866 14 K CB 1.515 34.020 32.500 0.007 0.000 1.103 14 K HN 0.903 nan 8.250 nan 0.000 0.441 15 I N 2.852 123.420 120.570 -0.004 0.000 2.533 15 I HA 0.347 4.519 4.170 0.003 0.000 0.290 15 I C 0.549 176.653 176.117 -0.022 0.000 1.056 15 I CA 0.159 61.451 61.300 -0.012 0.000 1.057 15 I CB 1.715 39.705 38.000 -0.017 0.000 1.240 15 I HN 0.914 nan 8.210 nan 0.000 0.423 16 G N 4.338 113.122 108.800 -0.026 0.000 2.166 16 G HA2 -0.220 3.742 3.960 0.003 0.000 0.260 16 G HA3 -0.220 3.742 3.960 0.003 0.000 0.260 16 G C 1.050 175.939 174.900 -0.019 0.000 0.986 16 G CA 0.444 45.526 45.100 -0.030 0.000 0.683 16 G HN 2.020 nan 8.290 nan 0.000 0.527 17 G N -1.665 107.128 108.800 -0.012 0.000 2.175 17 G HA2 -0.032 3.930 3.960 0.003 0.000 0.244 17 G HA3 -0.032 3.930 3.960 0.003 0.000 0.244 17 G C 0.226 175.122 174.900 -0.007 0.000 0.982 17 G CA 1.238 46.334 45.100 -0.008 0.000 0.641 17 G HN 1.941 nan 8.290 nan 0.000 0.527 18 Q N -0.090 119.704 119.800 -0.009 0.000 2.348 18 Q HA 0.810 5.152 4.340 0.003 0.000 0.271 18 Q C -0.279 175.719 176.000 -0.004 0.000 1.067 18 Q CA -1.234 54.565 55.803 -0.007 0.000 0.839 18 Q CB 1.901 30.633 28.738 -0.011 0.000 1.354 18 Q HN 0.267 nan 8.270 nan 0.000 0.447 19 L N 1.895 123.117 121.223 -0.001 0.000 2.305 19 L HA 0.473 4.815 4.340 0.003 0.000 0.281 19 L C -0.085 176.788 176.870 0.004 0.000 1.085 19 L CA -0.208 54.634 54.840 0.003 0.000 0.813 19 L CB 0.622 42.684 42.059 0.004 0.000 1.157 19 L HN 0.600 nan 8.230 nan 0.000 0.436 20 K N 2.508 122.913 120.400 0.008 0.000 2.482 20 K HA 0.472 4.794 4.320 0.003 0.000 0.257 20 K C -1.216 175.394 176.600 0.017 0.000 0.969 20 K CA -1.069 55.225 56.287 0.011 0.000 0.842 20 K CB 2.501 35.007 32.500 0.009 0.000 1.359 20 K HN 0.342 nan 8.250 nan 0.000 0.441 21 E N 0.867 121.081 120.200 0.023 0.000 2.216 21 E HA 0.561 4.913 4.350 0.003 0.000 0.279 21 E C -1.012 175.610 176.600 0.036 0.000 0.997 21 E CA -0.508 55.907 56.400 0.025 0.000 0.817 21 E CB 1.886 31.601 29.700 0.025 0.000 1.096 21 E HN 0.667 nan 8.360 nan 0.000 0.393 22 A N 2.996 125.832 122.820 0.027 0.000 2.549 22 A HA 0.517 4.839 4.320 0.003 0.000 0.297 22 A C -1.254 176.332 177.584 0.003 0.000 1.061 22 A CA -0.743 51.313 52.037 0.032 0.000 0.690 22 A CB 1.143 20.165 19.000 0.036 0.000 1.287 22 A HN 0.560 nan 8.150 nan 0.000 0.402 23 L N 2.378 123.589 121.223 -0.020 0.000 2.290 23 L HA 0.515 4.857 4.340 0.003 0.000 0.284 23 L C -0.874 175.973 176.870 -0.039 0.000 1.078 23 L CA -0.701 54.106 54.840 -0.056 0.000 0.815 23 L CB 0.576 42.556 42.059 -0.132 0.000 1.162 23 L HN 0.668 nan 8.230 nan 0.000 0.435 24 L N 5.178 126.380 121.223 -0.035 0.000 2.363 24 L HA 0.215 4.557 4.340 0.003 0.000 0.286 24 L C -0.523 176.325 176.870 -0.037 0.000 1.106 24 L CA -0.066 54.758 54.840 -0.027 0.000 0.859 24 L CB 0.248 42.293 42.059 -0.024 0.000 1.223 24 L HN 0.573 nan 8.230 nan 0.000 0.446 25 D N 1.838 122.219 120.400 -0.031 0.000 2.441 25 D HA 0.106 4.748 4.640 0.003 0.000 0.231 25 D C 1.250 177.535 176.300 -0.025 0.000 1.073 25 D CA -0.427 53.550 54.000 -0.037 0.000 0.850 25 D CB 1.492 42.268 40.800 -0.039 0.000 1.062 25 D HN 0.537 nan 8.370 nan 0.000 0.524 26 T N -0.030 114.507 114.554 -0.029 0.000 3.072 26 T HA 0.031 4.383 4.350 0.003 0.000 0.266 26 T C 1.577 176.267 174.700 -0.017 0.000 1.127 26 T CA 0.544 62.632 62.100 -0.020 0.000 1.107 26 T CB 0.054 68.910 68.868 -0.020 0.000 0.910 26 T HN 0.317 nan 8.240 nan 0.000 0.513 27 G N 0.413 109.199 108.800 -0.024 0.000 3.284 27 G HA2 0.549 4.511 3.960 0.003 0.000 0.236 27 G HA3 0.549 4.511 3.960 0.003 0.000 0.236 27 G C 0.287 175.179 174.900 -0.013 0.000 1.158 27 G CA -0.048 45.040 45.100 -0.021 0.000 0.774 27 G HN 0.785 nan 8.290 nan 0.000 0.545 28 A N 0.249 123.065 122.820 -0.006 0.000 2.287 28 A HA 0.555 4.877 4.320 0.003 0.000 0.317 28 A C 0.527 178.119 177.584 0.012 0.000 1.220 28 A CA -0.489 51.552 52.037 0.006 0.000 0.835 28 A CB 1.038 20.046 19.000 0.014 0.000 1.180 28 A HN 0.025 nan 8.150 nan 0.000 0.500 29 D N 0.858 121.268 120.400 0.018 0.000 2.144 29 D HA -0.039 4.603 4.640 0.003 0.000 0.200 29 D C -0.005 176.312 176.300 0.027 0.000 0.978 29 D CA 1.668 55.681 54.000 0.022 0.000 0.833 29 D CB 0.253 41.070 40.800 0.028 0.000 0.961 29 D HN 0.606 nan 8.370 nan 0.000 0.470 30 D N -0.974 119.447 120.400 0.034 0.000 2.374 30 D HA 0.289 4.930 4.640 0.003 0.000 0.239 30 D C -0.423 175.903 176.300 0.044 0.000 0.991 30 D CA -0.336 53.689 54.000 0.041 0.000 0.960 30 D CB 1.569 42.398 40.800 0.049 0.000 1.284 30 D HN -0.266 nan 8.370 nan 0.000 0.512 31 T N 0.530 115.113 114.554 0.048 0.000 2.767 31 T HA 0.460 4.812 4.350 0.003 0.000 0.288 31 T C -0.186 174.549 174.700 0.058 0.000 0.963 31 T CA -0.479 61.651 62.100 0.050 0.000 1.019 31 T CB 0.835 69.729 68.868 0.045 0.000 0.923 31 T HN 0.011 nan 8.240 nan 0.000 0.468 32 V N 5.863 125.817 119.914 0.066 0.000 2.483 32 V HA 0.581 4.702 4.120 0.003 0.000 0.297 32 V C -0.055 176.073 176.094 0.056 0.000 1.027 32 V CA -0.994 61.342 62.300 0.059 0.000 0.855 32 V CB 1.304 33.167 31.823 0.066 0.000 0.995 32 V HN 0.852 nan 8.190 nan 0.000 0.424 33 I N 1.226 121.808 120.570 0.020 0.000 2.646 33 I HA 0.734 4.906 4.170 0.003 0.000 0.299 33 I C 0.329 176.419 176.117 -0.045 0.000 1.036 33 I CA -0.787 60.514 61.300 0.001 0.000 1.074 33 I CB 2.003 39.998 38.000 -0.007 0.000 1.258 33 I HN 0.796 nan 8.210 nan 0.000 0.430 34 E N 2.577 122.740 120.200 -0.062 0.000 2.422 34 E HA 0.012 4.363 4.350 0.003 0.000 0.260 34 E C -0.380 176.170 176.600 -0.082 0.000 1.108 34 E CA -0.597 55.744 56.400 -0.098 0.000 0.943 34 E CB 0.542 30.185 29.700 -0.095 0.000 0.961 34 E HN 0.655 nan 8.360 nan 0.000 0.443 35 E N 1.979 122.126 120.200 -0.089 0.000 2.608 35 E HA -0.019 4.333 4.350 0.003 0.000 0.259 35 E C -0.467 176.086 176.600 -0.079 0.000 0.951 35 E CA 0.875 57.224 56.400 -0.085 0.000 0.945 35 E CB 0.075 29.727 29.700 -0.079 0.000 0.916 35 E HN 0.561 nan 8.360 nan 0.000 0.477 36 M N 2.086 121.630 119.600 -0.093 0.000 2.755 36 M HA 0.421 4.902 4.480 0.003 0.000 0.276 36 M C -1.382 174.840 176.300 -0.131 0.000 1.129 36 M CA -0.970 54.272 55.300 -0.096 0.000 0.832 36 M CB 1.269 33.813 32.600 -0.093 0.000 1.700 36 M HN 0.083 nan 8.290 nan 0.000 0.518 37 N N 2.004 120.638 118.700 -0.111 0.000 2.488 37 N HA 0.626 5.367 4.740 0.003 0.000 0.274 37 N C -1.384 174.005 175.510 -0.201 0.000 1.111 37 N CA 0.005 52.981 53.050 -0.123 0.000 0.974 37 N CB 1.266 39.719 38.487 -0.056 0.000 1.089 37 N HN 0.549 nan 8.380 nan 0.000 0.465 38 L N 2.637 123.648 121.223 -0.353 0.000 2.323 38 L HA 0.549 4.891 4.340 0.003 0.000 0.265 38 L C -1.964 174.777 176.870 -0.215 0.000 1.012 38 L CA -1.885 52.700 54.840 -0.425 0.000 0.820 38 L CB 2.019 43.537 42.059 -0.902 0.000 1.334 38 L HN 0.309 nan 8.230 nan 0.000 0.427 39 P HA 0.360 nan 4.420 nan 0.000 0.275 39 P C -0.062 177.337 177.300 0.165 0.000 1.227 39 P CA 0.300 63.423 63.100 0.038 0.000 0.781 39 P CB 1.211 32.925 31.700 0.023 0.000 0.906 40 G N 2.013 110.935 108.800 0.203 0.000 2.549 40 G HA2 -0.074 3.888 3.960 0.003 0.000 0.404 40 G HA3 -0.074 3.888 3.960 0.003 0.000 0.404 40 G C -0.902 174.173 174.900 0.292 0.000 1.292 40 G CA -0.446 44.787 45.100 0.222 0.000 0.935 40 G HN 0.884 nan 8.290 nan 0.000 0.512 41 K N -0.240 120.261 120.400 0.169 0.000 2.126 41 K HA 0.696 5.018 4.320 0.003 0.000 0.257 41 K C 0.305 176.916 176.600 0.018 0.000 1.007 41 K CA -0.316 56.001 56.287 0.049 0.000 0.928 41 K CB 1.385 33.854 32.500 -0.050 0.000 1.013 41 K HN 1.131 nan 8.250 nan 0.000 0.473 42 W N 0.440 121.580 121.300 -0.267 0.000 3.029 42 W HA 0.510 5.172 4.660 0.004 0.000 0.339 42 W C -1.538 174.823 176.519 -0.263 0.000 1.198 42 W CA -1.133 55.922 57.345 -0.482 0.000 1.148 42 W CB 0.814 29.654 29.460 -1.033 0.000 1.451 42 W HN 0.748 nan 8.180 nan 0.000 0.564 43 K N 1.216 121.665 120.400 0.081 0.000 2.385 43 K HA 0.624 4.946 4.320 0.003 0.000 0.248 43 K C -2.804 173.962 176.600 0.277 0.000 0.955 43 K CA -1.899 54.399 56.287 0.019 0.000 0.816 43 K CB 2.471 34.953 32.500 -0.029 0.000 1.250 43 K HN 0.012 nan 8.250 nan 0.000 0.434 44 P HA 0.083 nan 4.420 nan 0.000 0.271 44 P C -1.321 176.055 177.300 0.127 0.000 1.216 44 P CA -0.189 63.061 63.100 0.250 0.000 0.776 44 P CB 0.955 32.768 31.700 0.188 0.000 0.881 45 K N 2.488 122.951 120.400 0.105 0.000 2.502 45 K HA 0.568 4.890 4.320 0.003 0.000 0.257 45 K C -1.133 175.512 176.600 0.075 0.000 0.938 45 K CA -0.861 55.471 56.287 0.076 0.000 0.819 45 K CB 1.724 34.267 32.500 0.073 0.000 1.333 45 K HN 0.368 nan 8.250 nan 0.000 0.434 46 I N 5.683 126.298 120.570 0.076 0.000 2.378 46 I HA 0.391 4.563 4.170 0.003 0.000 0.291 46 I C -0.133 176.095 176.117 0.185 0.000 0.992 46 I CA -0.972 60.395 61.300 0.111 0.000 1.154 46 I CB 1.379 39.411 38.000 0.053 0.000 1.315 46 I HN 0.535 nan 8.210 nan 0.000 0.448 47 I N 2.253 122.956 120.570 0.221 0.000 2.646 47 I HA 0.905 5.077 4.170 0.003 0.000 0.299 47 I C -0.191 176.032 176.117 0.177 0.000 1.036 47 I CA -0.685 60.739 61.300 0.207 0.000 1.074 47 I CB 2.187 40.246 38.000 0.099 0.000 1.258 47 I HN 0.534 nan 8.210 nan 0.000 0.430 48 G N 2.172 110.953 108.800 -0.032 0.000 2.452 48 G HA2 0.712 4.674 3.960 0.003 0.000 0.324 48 G HA3 0.712 4.674 3.960 0.003 0.000 0.324 48 G C -0.587 174.112 174.900 -0.335 0.000 1.214 48 G CA -0.564 44.174 45.100 -0.602 0.000 0.947 48 G HN 1.063 nan 8.290 nan 0.000 0.478 49 G N 0.221 108.830 108.800 -0.319 0.000 3.257 49 G HA2 0.424 4.386 3.960 0.003 0.000 0.205 49 G HA3 0.424 4.386 3.960 0.003 0.000 0.205 49 G C 0.730 175.526 174.900 -0.173 0.000 1.234 49 G CA -0.384 44.614 45.100 -0.171 0.000 0.918 49 G HN 0.597 nan 8.290 nan 0.000 0.602 50 I N 0.462 120.975 120.570 -0.096 0.000 2.361 50 I HA 0.078 4.250 4.170 0.003 0.000 0.251 50 I C 2.233 178.304 176.117 -0.078 0.000 1.133 50 I CA 2.142 63.397 61.300 -0.075 0.000 1.413 50 I CB -0.008 37.966 38.000 -0.042 0.000 1.073 50 I HN 0.422 nan 8.210 nan 0.000 0.424 51 G N -0.862 107.892 108.800 -0.078 0.000 3.126 51 G HA2 0.545 4.506 3.960 0.003 0.000 0.224 51 G HA3 0.545 4.506 3.960 0.003 0.000 0.224 51 G C 0.609 175.468 174.900 -0.068 0.000 1.142 51 G CA 0.341 45.408 45.100 -0.054 0.000 0.759 51 G HN 0.806 nan 8.290 nan 0.000 0.550 52 G N -0.623 108.080 108.800 -0.163 0.000 2.280 52 G HA2 0.147 4.108 3.960 0.003 0.000 0.277 52 G HA3 0.147 4.108 3.960 0.003 0.000 0.277 52 G C -1.182 173.507 174.900 -0.350 0.000 1.288 52 G CA -1.079 43.908 45.100 -0.190 0.000 1.075 52 G HN 0.203 nan 8.290 nan 0.000 0.480 53 F N 0.901 120.857 119.950 0.010 0.000 2.492 53 F HA 0.811 5.343 4.527 0.009 0.000 0.327 53 F C 0.999 176.803 175.800 0.006 0.000 1.079 53 F CA -0.502 57.504 58.000 0.010 0.000 0.967 53 F CB 1.881 40.888 39.000 0.010 0.000 1.169 53 F HN 0.639 nan 8.300 nan 0.000 0.472 54 I N -0.889 119.788 120.570 0.178 0.000 2.892 54 I HA 0.713 4.884 4.170 0.003 0.000 0.306 54 I C -1.423 174.753 176.117 0.098 0.000 1.078 54 I CA -1.386 59.974 61.300 0.101 0.000 1.032 54 I CB 2.219 40.241 38.000 0.037 0.000 1.229 54 I HN 0.298 nan 8.210 nan 0.000 0.435 55 K N 3.152 123.587 120.400 0.058 0.000 2.156 55 K HA 0.693 5.015 4.320 0.003 0.000 0.271 55 K C -0.570 176.038 176.600 0.013 0.000 0.995 55 K CA -0.477 55.838 56.287 0.046 0.000 0.890 55 K CB 1.854 34.378 32.500 0.039 0.000 1.073 55 K HN 0.606 nan 8.250 nan 0.000 0.454 56 V N -0.958 118.964 119.914 0.014 0.000 3.160 56 V HA 0.618 4.740 4.120 0.003 0.000 0.310 56 V C -0.889 175.174 176.094 -0.050 0.000 1.181 56 V CA -1.321 60.963 62.300 -0.027 0.000 1.047 56 V CB 2.046 33.870 31.823 0.002 0.000 1.068 56 V HN 0.633 nan 8.190 nan 0.000 0.441 57 R N 1.457 121.870 120.500 -0.144 0.000 2.294 57 R HA 0.490 4.832 4.340 0.003 0.000 0.319 57 R C -0.705 175.557 176.300 -0.064 0.000 0.984 57 R CA -0.436 55.518 56.100 -0.243 0.000 0.861 57 R CB 1.778 31.590 30.300 -0.813 0.000 1.104 57 R HN 0.894 nan 8.270 nan 0.000 0.451 58 Q N 3.589 123.396 119.800 0.012 0.000 2.331 58 Q HA 0.201 4.543 4.340 0.003 0.000 0.257 58 Q C -1.410 174.568 176.000 -0.037 0.000 0.957 58 Q CA -0.430 55.400 55.803 0.046 0.000 0.923 58 Q CB 0.664 29.444 28.738 0.070 0.000 1.212 58 Q HN 0.494 nan 8.270 nan 0.000 0.443 59 Y N 2.055 122.424 120.300 0.114 0.000 2.361 59 Y HA 0.341 4.892 4.550 0.002 0.000 0.332 59 Y C -0.071 175.876 175.900 0.078 0.000 1.101 59 Y CA -0.621 57.548 58.100 0.115 0.000 1.137 59 Y CB 1.462 39.972 38.460 0.083 0.000 1.207 59 Y HN 0.593 nan 8.280 nan 0.000 0.463 60 D N 1.676 122.199 120.400 0.206 0.000 2.272 60 D HA 0.193 4.835 4.640 0.003 0.000 0.247 60 D C -0.365 176.005 176.300 0.117 0.000 0.990 60 D CA -0.275 53.803 54.000 0.129 0.000 0.931 60 D CB 1.288 42.139 40.800 0.084 0.000 1.195 60 D HN 0.463 nan 8.370 nan 0.000 0.477 61 Q N -0.022 119.828 119.800 0.083 0.000 2.468 61 Q HA -0.165 4.176 4.340 0.003 0.000 0.289 61 Q C -0.492 175.547 176.000 0.065 0.000 1.299 61 Q CA 0.637 56.480 55.803 0.065 0.000 0.838 61 Q CB -1.206 27.567 28.738 0.058 0.000 1.195 61 Q HN 0.417 nan 8.270 nan 0.000 0.456 62 I N 1.075 121.687 120.570 0.070 0.000 2.365 62 I HA 0.305 4.477 4.170 0.003 0.000 0.291 62 I C 1.162 177.299 176.117 0.034 0.000 1.004 62 I CA -0.742 60.587 61.300 0.047 0.000 1.311 62 I CB 0.905 38.932 38.000 0.045 0.000 1.401 62 I HN 0.084 nan 8.210 nan 0.000 0.491 63 I N 7.005 127.588 120.570 0.022 0.000 2.342 63 I HA 0.340 4.512 4.170 0.003 0.000 0.291 63 I C -0.005 176.122 176.117 0.016 0.000 1.010 63 I CA -0.262 61.051 61.300 0.021 0.000 1.308 63 I CB 0.886 38.897 38.000 0.019 0.000 1.400 63 I HN 0.298 nan 8.210 nan 0.000 0.488 64 I N 6.169 126.752 120.570 0.022 0.000 2.418 64 I HA 0.265 4.437 4.170 0.003 0.000 0.287 64 I C -0.008 176.127 176.117 0.031 0.000 1.008 64 I CA -0.558 60.755 61.300 0.021 0.000 1.104 64 I CB 1.869 39.882 38.000 0.022 0.000 1.264 64 I HN 0.611 nan 8.210 nan 0.000 0.438 65 E N 7.196 127.413 120.200 0.028 0.000 2.229 65 E HA 0.409 4.761 4.350 0.003 0.000 0.283 65 E C -1.183 175.445 176.600 0.047 0.000 1.030 65 E CA -0.513 55.910 56.400 0.038 0.000 0.836 65 E CB 0.993 30.707 29.700 0.024 0.000 1.068 65 E HN 0.370 nan 8.360 nan 0.000 0.401 66 I N 3.605 124.221 120.570 0.077 0.000 2.468 66 I HA 0.237 4.409 4.170 0.003 0.000 0.285 66 I C 0.401 176.605 176.117 0.146 0.000 1.039 66 I CA -0.568 60.783 61.300 0.084 0.000 1.074 66 I CB 0.686 38.725 38.000 0.066 0.000 1.228 66 I HN 0.774 nan 8.210 nan 0.000 0.436 67 A N 4.724 127.605 122.820 0.102 0.000 2.799 67 A HA -0.097 4.225 4.320 0.003 0.000 0.287 67 A C 1.485 179.107 177.584 0.064 0.000 1.484 67 A CA 1.571 53.675 52.037 0.111 0.000 0.813 67 A CB -1.814 17.288 19.000 0.169 0.000 1.009 67 A HN 2.155 nan 8.150 nan 0.000 0.545 68 G N -2.930 105.873 108.800 0.005 0.000 2.175 68 G HA2 -0.230 3.732 3.960 0.003 0.000 0.244 68 G HA3 -0.230 3.732 3.960 0.003 0.000 0.244 68 G C -0.119 174.667 174.900 -0.190 0.000 0.982 68 G CA 0.876 45.913 45.100 -0.106 0.000 0.641 68 G HN 1.675 nan 8.290 nan 0.000 0.527 69 H N 0.797 119.870 119.070 0.004 0.000 2.517 69 H HA 0.545 5.102 4.556 0.003 0.000 0.317 69 H C 0.291 175.622 175.328 0.006 0.000 1.080 69 H CA -0.228 55.823 56.048 0.005 0.000 1.301 69 H CB 0.966 30.731 29.762 0.005 0.000 1.425 69 H HN 0.125 nan 8.280 nan 0.000 0.471 70 K N 2.744 123.205 120.400 0.100 0.000 2.250 70 K HA 0.449 4.770 4.320 0.003 0.000 0.285 70 K C -0.344 176.298 176.600 0.069 0.000 1.097 70 K CA -0.497 55.830 56.287 0.066 0.000 0.913 70 K CB 0.901 33.424 32.500 0.037 0.000 1.179 70 K HN 0.612 nan 8.250 nan 0.000 0.462 71 A N 4.468 127.324 122.820 0.061 0.000 2.310 71 A HA 0.607 4.928 4.320 0.003 0.000 0.299 71 A C -0.224 177.382 177.584 0.037 0.000 1.147 71 A CA -0.587 51.476 52.037 0.045 0.000 0.818 71 A CB 0.340 19.361 19.000 0.035 0.000 1.096 71 A HN 0.729 nan 8.150 nan 0.000 0.495 72 I N 1.375 121.966 120.570 0.035 0.000 2.534 72 I HA 0.672 4.844 4.170 0.003 0.000 0.288 72 I C 0.449 176.588 176.117 0.037 0.000 1.077 72 I CA -0.173 61.148 61.300 0.035 0.000 1.051 72 I CB 2.334 40.354 38.000 0.033 0.000 1.234 72 I HN 0.961 nan 8.210 nan 0.000 0.425 73 G N 3.169 111.995 108.800 0.043 0.000 2.335 73 G HA2 0.204 4.166 3.960 0.003 0.000 0.291 73 G HA3 0.204 4.166 3.960 0.003 0.000 0.291 73 G C -1.218 173.719 174.900 0.062 0.000 1.261 73 G CA -0.598 44.531 45.100 0.048 0.000 0.871 73 G HN 0.349 nan 8.290 nan 0.000 0.491 74 T N 0.526 115.118 114.554 0.064 0.000 2.834 74 T HA 0.488 4.840 4.350 0.003 0.000 0.298 74 T C -0.078 174.674 174.700 0.086 0.000 0.966 74 T CA 0.117 62.267 62.100 0.083 0.000 1.141 74 T CB 1.160 70.070 68.868 0.072 0.000 0.905 74 T HN 0.641 nan 8.240 nan 0.000 0.535 75 V N 5.258 125.243 119.914 0.119 0.000 2.540 75 V HA 0.434 4.556 4.120 0.003 0.000 0.302 75 V C -0.154 176.031 176.094 0.152 0.000 1.035 75 V CA -0.921 61.443 62.300 0.107 0.000 0.873 75 V CB 1.704 33.572 31.823 0.075 0.000 0.992 75 V HN 0.717 nan 8.190 nan 0.000 0.428 76 L N 4.895 126.183 121.223 0.108 0.000 2.295 76 L HA 0.625 4.967 4.340 0.003 0.000 0.285 76 L C -0.551 176.366 176.870 0.078 0.000 1.035 76 L CA -0.788 54.115 54.840 0.105 0.000 0.806 76 L CB 1.760 43.860 42.059 0.069 0.000 1.214 76 L HN 0.325 nan 8.230 nan 0.000 0.426 77 V N 2.426 122.392 119.914 0.087 0.000 2.370 77 V HA 0.763 4.885 4.120 0.003 0.000 0.283 77 V C 0.520 176.588 176.094 -0.043 0.000 1.023 77 V CA -0.216 62.092 62.300 0.015 0.000 0.857 77 V CB 1.253 33.094 31.823 0.030 0.000 0.985 77 V HN 0.958 nan 8.190 nan 0.000 0.443 78 G N 4.876 113.639 108.800 -0.062 0.000 2.766 78 G HA2 0.636 4.598 3.960 0.003 0.000 0.288 78 G HA3 0.636 4.598 3.960 0.003 0.000 0.288 78 G C -2.625 172.212 174.900 -0.106 0.000 1.408 78 G CA -0.997 44.056 45.100 -0.079 0.000 0.852 78 G HN 0.417 nan 8.290 nan 0.000 0.487 79 P HA 0.113 nan 4.420 nan 0.000 0.255 79 P C 0.802 177.994 177.300 -0.180 0.000 1.357 79 P CA 0.170 63.198 63.100 -0.119 0.000 0.839 79 P CB -0.381 31.267 31.700 -0.087 0.000 1.356 80 T N -1.701 112.697 114.554 -0.260 0.000 2.913 80 T HA 0.227 4.579 4.350 0.003 0.000 0.297 80 T C -1.536 172.870 174.700 -0.491 0.000 1.029 80 T CA -1.604 60.195 62.100 -0.501 0.000 1.104 80 T CB 0.657 69.077 68.868 -0.747 0.000 0.964 80 T HN -0.052 nan 8.240 nan 0.000 0.532 81 P HA 0.186 nan 4.420 nan 0.000 0.249 81 P C -0.346 176.874 177.300 -0.134 0.000 1.241 81 P CA 0.012 62.952 63.100 -0.268 0.000 0.781 81 P CB -0.422 31.206 31.700 -0.120 0.000 1.088 82 F N -2.457 117.486 119.950 -0.012 0.000 2.869 82 F HA 0.612 5.135 4.527 -0.006 0.000 0.325 82 F C -0.847 174.946 175.800 -0.012 0.000 1.184 82 F CA -1.798 56.195 58.000 -0.011 0.000 0.951 82 F CB 0.092 39.086 39.000 -0.010 0.000 1.421 82 F HN -0.408 nan 8.300 nan 0.000 0.501 83 N N 0.475 119.392 118.700 0.363 0.000 2.342 83 N HA 0.573 5.315 4.740 0.003 0.000 0.293 83 N C -1.686 173.955 175.510 0.218 0.000 1.026 83 N CA -0.435 52.748 53.050 0.221 0.000 0.857 83 N CB 2.616 41.166 38.487 0.105 0.000 1.256 83 N HN 0.478 nan 8.380 nan 0.000 0.484 84 V N 3.180 123.210 119.914 0.193 0.000 2.409 84 V HA 0.396 4.518 4.120 0.003 0.000 0.291 84 V C 0.007 176.140 176.094 0.065 0.000 1.020 84 V CA -0.787 61.578 62.300 0.108 0.000 0.848 84 V CB 1.697 33.600 31.823 0.134 0.000 0.990 84 V HN 0.478 nan 8.190 nan 0.000 0.430 85 I N 4.613 125.203 120.570 0.033 0.000 2.325 85 I HA 0.471 4.643 4.170 0.003 0.000 0.291 85 I C 0.939 177.065 176.117 0.016 0.000 1.019 85 I CA 0.383 61.697 61.300 0.025 0.000 1.302 85 I CB 0.962 38.971 38.000 0.015 0.000 1.401 85 I HN 0.695 nan 8.210 nan 0.000 0.485 86 G N 5.810 114.623 108.800 0.021 0.000 2.568 86 G HA2 0.389 4.351 3.960 0.003 0.000 0.293 86 G HA3 0.389 4.351 3.960 0.003 0.000 0.293 86 G C 0.853 175.759 174.900 0.010 0.000 1.347 86 G CA -0.515 44.594 45.100 0.016 0.000 1.039 86 G HN 0.573 nan 8.290 nan 0.000 0.523 87 R N 0.108 120.612 120.500 0.008 0.000 2.120 87 R HA -0.116 4.226 4.340 0.003 0.000 0.234 87 R C 2.387 178.691 176.300 0.006 0.000 1.123 87 R CA 1.347 57.450 56.100 0.004 0.000 0.975 87 R CB -0.151 30.151 30.300 0.004 0.000 0.866 87 R HN 0.697 nan 8.270 nan 0.000 0.446 88 N N 1.195 119.903 118.700 0.014 0.000 2.272 88 N HA -0.190 4.552 4.740 0.003 0.000 0.185 88 N C 1.498 177.018 175.510 0.015 0.000 1.014 88 N CA 1.415 54.476 53.050 0.018 0.000 0.870 88 N CB -0.185 38.318 38.487 0.026 0.000 0.975 88 N HN 0.302 nan 8.380 nan 0.000 0.433 89 L N -0.651 120.580 121.223 0.014 0.000 2.425 89 L HA 0.248 4.590 4.340 0.003 0.000 0.215 89 L C 2.528 179.396 176.870 -0.004 0.000 1.065 89 L CA 0.108 54.955 54.840 0.011 0.000 0.842 89 L CB -0.178 41.892 42.059 0.018 0.000 1.033 89 L HN -0.006 nan 8.230 nan 0.000 0.474 90 M N 0.217 119.811 119.600 -0.009 0.000 2.229 90 M HA -0.139 4.343 4.480 0.003 0.000 0.264 90 M C 2.367 178.644 176.300 -0.038 0.000 1.063 90 M CA 2.080 57.364 55.300 -0.027 0.000 1.114 90 M CB -0.514 32.072 32.600 -0.023 0.000 1.387 90 M HN 0.396 nan 8.290 nan 0.000 0.420 91 T N -1.712 112.827 114.554 -0.024 0.000 2.833 91 T HA -0.183 4.169 4.350 0.003 0.000 0.269 91 T C 1.599 176.281 174.700 -0.031 0.000 1.054 91 T CA 1.128 63.214 62.100 -0.024 0.000 1.135 91 T CB -0.404 68.458 68.868 -0.010 0.000 0.869 91 T HN 0.491 nan 8.240 nan 0.000 0.466 92 Q N 0.800 120.585 119.800 -0.025 0.000 2.297 92 Q HA 0.175 4.516 4.340 0.003 0.000 0.204 92 Q C 2.310 178.281 176.000 -0.049 0.000 0.962 92 Q CA 1.086 56.878 55.803 -0.018 0.000 0.879 92 Q CB -0.351 28.390 28.738 0.005 0.000 0.947 92 Q HN 0.853 nan 8.270 nan 0.000 0.462 93 I N -4.665 115.838 120.570 -0.111 0.000 3.883 93 I HA 0.392 4.564 4.170 0.003 0.000 0.326 93 I C 0.887 176.798 176.117 -0.344 0.000 1.283 93 I CA 0.522 61.641 61.300 -0.302 0.000 1.161 93 I CB 0.324 38.128 38.000 -0.326 0.000 1.012 93 I HN 0.125 nan 8.210 nan 0.000 0.421 94 G N 1.780 110.480 108.800 -0.168 0.000 2.132 94 G HA2 -0.195 3.767 3.960 0.003 0.000 0.228 94 G HA3 -0.195 3.767 3.960 0.003 0.000 0.228 94 G C 0.373 175.212 174.900 -0.102 0.000 1.000 94 G CA -0.055 44.973 45.100 -0.120 0.000 0.693 94 G HN 0.920 nan 8.290 nan 0.000 0.515 95 A N 0.369 123.131 122.820 -0.098 0.000 2.488 95 A HA 0.722 5.044 4.320 0.003 0.000 0.249 95 A C 0.875 178.434 177.584 -0.042 0.000 1.083 95 A CA 1.332 53.328 52.037 -0.068 0.000 0.768 95 A CB 0.299 19.264 19.000 -0.059 0.000 1.017 95 A HN 1.911 nan 8.150 nan 0.000 0.496 96 T N 0.369 114.903 114.554 -0.032 0.000 2.906 96 T HA 0.655 5.007 4.350 0.003 0.000 0.295 96 T C -0.497 174.201 174.700 -0.005 0.000 1.075 96 T CA -0.749 61.339 62.100 -0.019 0.000 1.005 96 T CB 0.906 69.759 68.868 -0.025 0.000 1.136 96 T HN 0.432 nan 8.240 nan 0.000 0.498 97 L N 2.071 123.303 121.223 0.016 0.000 2.292 97 L HA 0.545 4.886 4.340 0.003 0.000 0.284 97 L C -0.465 176.448 176.870 0.072 0.000 1.065 97 L CA -0.739 54.136 54.840 0.058 0.000 0.806 97 L CB 0.988 43.106 42.059 0.098 0.000 1.175 97 L HN 0.747 nan 8.230 nan 0.000 0.431 98 N N 3.477 122.235 118.700 0.098 0.000 2.295 98 N HA 0.724 5.466 4.740 0.003 0.000 0.293 98 N C -1.170 174.449 175.510 0.182 0.000 1.040 98 N CA -0.453 52.622 53.050 0.043 0.000 0.840 98 N CB 1.915 40.400 38.487 -0.003 0.000 1.468 98 N HN 0.375 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.927 119.950 -0.039 0.000 2.286 99 F HA 0.000 4.530 4.527 0.005 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.039 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574