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 3g74_1_E DATA FIRST_RESID -1 DATA SEQUENCE NAXSDTLYIK XDQAVEITKK QVTVGDVAKL QCKNKNITNR LKSXKLLEDT DATA SEQUENCE TKGKKRYIVS IXKIIEXADQ TFQNVDIQNI GETECVVEFK TP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.503 175.510 -0.011 0.000 1.280 -1 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 -1 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 3 D N 2.395 122.758 120.400 -0.061 0.000 2.382 3 D HA 0.352 4.992 4.640 0.000 0.000 0.245 3 D C -0.095 176.132 176.300 -0.122 0.000 1.120 3 D CA 0.536 54.486 54.000 -0.082 0.000 0.890 3 D CB 0.663 41.396 40.800 -0.111 0.000 1.201 3 D HN 0.340 nan 8.370 nan 0.000 0.433 4 T N 1.757 116.219 114.554 -0.155 0.000 2.829 4 T HA 0.413 4.763 4.350 0.000 0.000 0.282 4 T C -0.135 174.329 174.700 -0.393 0.000 0.990 4 T CA -0.661 61.250 62.100 -0.316 0.000 1.028 4 T CB 1.015 69.626 68.868 -0.429 0.000 0.951 4 T HN 0.131 nan 8.240 nan 0.000 0.460 5 L N 4.306 125.292 121.223 -0.396 0.000 2.298 5 L HA 0.524 4.864 4.340 0.000 0.000 0.284 5 L C -1.528 175.130 176.870 -0.353 0.000 1.013 5 L CA -0.662 54.011 54.840 -0.278 0.000 0.824 5 L CB 0.253 42.210 42.059 -0.170 0.000 1.221 5 L HN 0.556 nan 8.230 nan 0.000 0.418 6 Y N 5.691 125.977 120.300 -0.024 0.000 2.313 6 Y HA 0.550 5.100 4.550 0.000 0.000 0.332 6 Y C 0.083 175.978 175.900 -0.007 0.000 1.071 6 Y CA -0.281 57.812 58.100 -0.013 0.000 1.169 6 Y CB 0.995 39.446 38.460 -0.014 0.000 1.192 6 Y HN 0.424 nan 8.280 nan 0.000 0.487 7 I N 4.185 124.831 120.570 0.126 0.000 2.418 7 I HA 0.378 4.548 4.170 0.000 0.000 0.287 7 I C -0.291 175.871 176.117 0.074 0.000 1.008 7 I CA -0.792 60.555 61.300 0.079 0.000 1.104 7 I CB 1.762 39.788 38.000 0.044 0.000 1.264 7 I HN 0.570 nan 8.210 nan 0.000 0.438 11 Q N -0.071 119.727 119.800 -0.004 0.000 2.137 11 Q HA 0.287 4.628 4.340 0.000 0.000 0.198 11 Q C -0.236 175.759 176.000 -0.008 0.000 0.960 11 Q CA 1.114 56.915 55.803 -0.003 0.000 0.847 11 Q CB 0.349 29.085 28.738 -0.003 0.000 0.915 11 Q HN 0.505 nan 8.270 nan 0.000 0.448 12 A N -0.659 122.152 122.820 -0.015 0.000 2.604 12 A HA 0.644 4.964 4.320 0.000 0.000 0.295 12 A C -1.711 175.852 177.584 -0.035 0.000 1.067 12 A CA -0.547 51.476 52.037 -0.024 0.000 0.683 12 A CB 2.148 21.137 19.000 -0.018 0.000 1.281 12 A HN 0.038 nan 8.150 nan 0.000 0.407 13 V N 0.753 120.634 119.914 -0.056 0.000 2.969 13 V HA 0.525 4.645 4.120 0.000 0.000 0.304 13 V C -0.967 175.067 176.094 -0.101 0.000 1.192 13 V CA -0.349 61.908 62.300 -0.072 0.000 0.962 13 V CB 2.220 33.994 31.823 -0.082 0.000 1.045 13 V HN 1.012 nan 8.190 nan 0.000 0.428 14 E N 4.017 124.167 120.200 -0.084 0.000 2.187 14 E HA 0.650 5.000 4.350 0.000 0.000 0.268 14 E C -1.413 175.132 176.600 -0.093 0.000 0.896 14 E CA -0.524 55.825 56.400 -0.086 0.000 0.766 14 E CB 1.632 31.308 29.700 -0.040 0.000 1.142 14 E HN 0.391 nan 8.360 nan 0.000 0.408 15 I N 3.333 123.828 120.570 -0.125 0.000 2.498 15 I HA 0.123 4.293 4.170 0.000 0.000 0.290 15 I C 1.232 177.389 176.117 0.068 0.000 1.032 15 I CA -0.382 60.869 61.300 -0.083 0.000 1.073 15 I CB 1.519 39.358 38.000 -0.268 0.000 1.251 15 I HN 0.689 nan 8.210 nan 0.000 0.426 16 T N 2.935 117.539 114.554 0.083 0.000 2.894 16 T HA 0.103 4.453 4.350 0.000 0.000 0.258 16 T C 0.986 175.772 174.700 0.142 0.000 1.043 16 T CA 0.334 62.498 62.100 0.105 0.000 1.141 16 T CB 0.041 68.945 68.868 0.060 0.000 0.873 16 T HN 0.430 nan 8.240 nan 0.000 0.449 17 K N 1.056 121.538 120.400 0.137 0.000 2.159 17 K HA 0.201 4.521 4.320 0.000 0.000 0.242 17 K C 0.930 177.647 176.600 0.195 0.000 1.043 17 K CA -0.065 56.299 56.287 0.128 0.000 0.856 17 K CB 0.406 32.967 32.500 0.101 0.000 1.072 17 K HN 0.066 nan 8.250 nan 0.000 0.514 18 K N 0.379 120.809 120.400 0.050 0.000 2.358 18 K HA 0.003 4.323 4.320 0.000 0.000 0.200 18 K C 0.169 176.677 176.600 -0.154 0.000 1.030 18 K CA 0.095 56.273 56.287 -0.181 0.000 1.097 18 K CB 0.730 33.118 32.500 -0.188 0.000 0.862 18 K HN 0.456 nan 8.250 nan 0.000 0.534 19 Q N 1.043 120.883 119.800 0.066 0.000 2.394 19 Q HA 0.378 4.718 4.340 0.000 0.000 0.273 19 Q C -1.620 174.470 176.000 0.151 0.000 1.089 19 Q CA -0.617 55.228 55.803 0.071 0.000 0.812 19 Q CB 2.342 31.090 28.738 0.017 0.000 1.353 19 Q HN -0.160 nan 8.270 nan 0.000 0.438 20 V N 2.376 122.358 119.914 0.113 0.000 2.577 20 V HA 0.401 4.521 4.120 0.000 0.000 0.303 20 V C 0.107 176.218 176.094 0.028 0.000 1.042 20 V CA -0.634 61.703 62.300 0.062 0.000 0.872 20 V CB 1.602 33.436 31.823 0.018 0.000 0.998 20 V HN 0.995 nan 8.190 nan 0.000 0.423 21 T N 1.103 115.668 114.554 0.018 0.000 2.862 21 T HA 0.479 4.829 4.350 0.000 0.000 0.276 21 T C 1.225 175.932 174.700 0.012 0.000 0.974 21 T CA -0.403 61.706 62.100 0.015 0.000 0.966 21 T CB 1.613 70.491 68.868 0.017 0.000 1.072 21 T HN 0.173 nan 8.240 nan 0.000 0.538 22 V N 1.459 121.383 119.914 0.018 0.000 2.287 22 V HA -0.038 4.082 4.120 0.000 0.000 0.248 22 V C 2.921 179.027 176.094 0.019 0.000 1.053 22 V CA 2.392 64.705 62.300 0.022 0.000 1.027 22 V CB -1.511 30.333 31.823 0.035 0.000 0.646 22 V HN 1.127 nan 8.190 nan 0.000 0.447 23 G N -0.804 108.008 108.800 0.021 0.000 2.559 23 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 23 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 23 G C 1.071 175.975 174.900 0.008 0.000 1.126 23 G CA 0.672 45.782 45.100 0.017 0.000 0.778 23 G HN 0.505 nan 8.290 nan 0.000 0.543 24 D N -0.490 119.911 120.400 0.002 0.000 2.323 24 D HA 0.033 4.673 4.640 0.000 0.000 0.209 24 D C 2.059 178.348 176.300 -0.018 0.000 0.973 24 D CA 0.259 54.253 54.000 -0.010 0.000 0.874 24 D CB 0.736 41.526 40.800 -0.016 0.000 0.930 24 D HN 0.230 nan 8.370 nan 0.000 0.521 25 V N -0.625 119.283 119.914 -0.011 0.000 3.604 25 V HA 0.466 4.586 4.120 0.000 0.000 0.277 25 V C -0.141 175.952 176.094 -0.002 0.000 1.399 25 V CA 0.387 62.678 62.300 -0.015 0.000 1.034 25 V CB 0.756 32.569 31.823 -0.017 0.000 0.824 25 V HN 0.132 nan 8.190 nan 0.000 0.439 26 A N 0.120 122.944 122.820 0.006 0.000 2.566 26 A HA 0.656 4.976 4.320 0.000 0.000 0.297 26 A C -1.027 176.568 177.584 0.018 0.000 1.059 26 A CA -0.686 51.359 52.037 0.014 0.000 0.691 26 A CB 1.351 20.364 19.000 0.021 0.000 1.282 26 A HN -0.021 nan 8.150 nan 0.000 0.401 27 K N 1.160 121.572 120.400 0.019 0.000 2.270 27 K HA 0.603 4.923 4.320 0.000 0.000 0.276 27 K C -0.791 175.830 176.600 0.035 0.000 1.023 27 K CA 0.044 56.344 56.287 0.022 0.000 0.955 27 K CB 0.823 33.332 32.500 0.016 0.000 0.975 27 K HN 0.598 nan 8.250 nan 0.000 0.471 28 L N 1.676 122.921 121.223 0.038 0.000 2.341 28 L HA 0.398 4.738 4.340 0.000 0.000 0.267 28 L C -0.174 176.733 176.870 0.061 0.000 1.009 28 L CA -0.907 53.965 54.840 0.053 0.000 0.819 28 L CB 1.898 43.983 42.059 0.042 0.000 1.323 28 L HN 0.319 nan 8.230 nan 0.000 0.425 29 Q N 1.562 121.427 119.800 0.110 0.000 2.289 29 Q HA 0.488 4.828 4.340 0.000 0.000 0.270 29 Q C -1.894 174.219 176.000 0.189 0.000 1.038 29 Q CA -0.257 55.619 55.803 0.122 0.000 0.812 29 Q CB 2.683 31.476 28.738 0.091 0.000 1.300 29 Q HN 0.753 nan 8.270 nan 0.000 0.427 30 C N 3.935 123.295 119.300 0.099 0.000 2.752 30 C HA 0.340 4.800 4.460 0.000 0.000 0.360 30 C C 1.453 176.464 174.990 0.035 0.000 1.081 30 C CA -0.528 58.528 59.018 0.064 0.000 1.272 30 C CB 1.113 28.829 27.740 -0.041 0.000 1.754 30 C HN 1.092 nan 8.230 nan 0.000 0.483 31 K N 3.129 123.559 120.400 0.049 0.000 2.173 31 K HA -0.194 4.126 4.320 0.000 0.000 0.207 31 K C 0.688 177.285 176.600 -0.005 0.000 1.046 31 K CA 1.761 58.062 56.287 0.022 0.000 0.929 31 K CB -0.053 32.464 32.500 0.028 0.000 0.720 31 K HN 0.684 nan 8.250 nan 0.000 0.453 32 N N 0.933 119.617 118.700 -0.027 0.000 2.500 32 N HA 0.052 4.792 4.740 0.000 0.000 0.236 32 N C -0.339 175.136 175.510 -0.058 0.000 1.022 32 N CA -0.086 52.936 53.050 -0.046 0.000 0.935 32 N CB 1.269 39.716 38.487 -0.067 0.000 1.147 32 N HN -0.070 nan 8.380 nan 0.000 0.512 33 K N 1.962 122.342 120.400 -0.034 0.000 2.362 33 K HA 0.077 4.397 4.320 0.000 0.000 0.200 33 K C 1.066 177.649 176.600 -0.029 0.000 1.046 33 K CA 0.517 56.788 56.287 -0.026 0.000 0.952 33 K CB 0.075 32.568 32.500 -0.010 0.000 0.753 33 K HN 0.495 nan 8.250 nan 0.000 0.466 34 N N 0.436 119.114 118.700 -0.036 0.000 2.149 34 N HA -0.130 4.610 4.740 0.000 0.000 0.188 34 N C 1.597 177.081 175.510 -0.042 0.000 1.019 34 N CA 1.132 54.170 53.050 -0.020 0.000 0.857 34 N CB -0.059 38.422 38.487 -0.010 0.000 0.997 34 N HN 0.227 nan 8.380 nan 0.000 0.426 35 I N 0.638 121.107 120.570 -0.167 0.000 2.406 35 I HA -0.175 3.995 4.170 0.000 0.000 0.249 35 I C 2.057 178.056 176.117 -0.197 0.000 1.122 35 I CA 1.170 62.217 61.300 -0.422 0.000 1.431 35 I CB -0.279 37.322 38.000 -0.667 0.000 1.087 35 I HN 0.235 nan 8.210 nan 0.000 0.424 36 T N -2.198 112.300 114.554 -0.093 0.000 2.978 36 T HA 0.003 4.353 4.350 0.000 0.000 0.262 36 T C 1.724 176.444 174.700 0.033 0.000 1.063 36 T CA 0.516 62.608 62.100 -0.012 0.000 1.140 36 T CB -0.365 68.497 68.868 -0.011 0.000 0.886 36 T HN 0.138 nan 8.240 nan 0.000 0.470 37 N N 1.830 120.545 118.700 0.026 0.000 2.094 37 N HA -0.114 4.626 4.740 0.000 0.000 0.191 37 N C 2.024 177.578 175.510 0.074 0.000 1.023 37 N CA 1.624 54.699 53.050 0.042 0.000 0.857 37 N CB -0.337 38.169 38.487 0.032 0.000 1.013 37 N HN 0.537 nan 8.380 nan 0.000 0.426 38 R N 0.377 120.952 120.500 0.126 0.000 2.062 38 R HA 0.064 4.404 4.340 0.000 0.000 0.226 38 R C 2.075 178.479 176.300 0.174 0.000 1.125 38 R CA 0.633 56.833 56.100 0.166 0.000 0.966 38 R CB -0.702 29.753 30.300 0.258 0.000 0.861 38 R HN 0.098 nan 8.270 nan 0.000 0.433 39 L N 1.411 122.784 121.223 0.249 0.000 2.005 39 L HA -0.033 4.307 4.340 0.000 0.000 0.207 39 L C 2.165 179.098 176.870 0.106 0.000 1.072 39 L CA 2.037 57.003 54.840 0.210 0.000 0.744 39 L CB -0.731 41.493 42.059 0.276 0.000 0.895 39 L HN 0.256 nan 8.230 nan 0.000 0.433 40 K N -0.719 119.730 120.400 0.082 0.000 2.163 40 K HA -0.178 4.142 4.320 0.000 0.000 0.210 40 K C 1.020 177.645 176.600 0.041 0.000 1.048 40 K CA 1.443 57.761 56.287 0.052 0.000 0.928 40 K CB -0.186 32.339 32.500 0.042 0.000 0.716 40 K HN 0.418 nan 8.250 nan 0.000 0.459 44 L N 2.702 123.928 121.223 0.004 0.000 2.624 44 L HA 0.502 4.842 4.340 0.000 0.000 0.222 44 L C -0.930 175.940 176.870 -0.001 0.000 1.046 44 L CA 0.628 55.470 54.840 0.003 0.000 0.872 44 L CB 0.837 42.900 42.059 0.007 0.000 1.190 44 L HN 0.565 nan 8.230 nan 0.000 0.487 45 L N -0.319 120.902 121.223 -0.003 0.000 2.549 45 L HA 0.471 4.811 4.340 0.000 0.000 0.259 45 L C -1.110 175.739 176.870 -0.035 0.000 0.934 45 L CA -0.190 54.632 54.840 -0.029 0.000 0.865 45 L CB 1.918 43.952 42.059 -0.041 0.000 1.352 45 L HN 0.036 nan 8.230 nan 0.000 0.410 46 E N 1.218 121.345 120.200 -0.121 0.000 2.235 46 E HA 0.300 4.651 4.350 0.000 0.000 0.265 46 E C -1.483 174.852 176.600 -0.442 0.000 0.940 46 E CA -0.781 55.499 56.400 -0.200 0.000 0.819 46 E CB 1.627 31.243 29.700 -0.140 0.000 1.206 46 E HN 0.589 nan 8.360 nan 0.000 0.409 47 D N 1.251 121.226 120.400 -0.708 0.000 2.468 47 D HA 0.086 4.726 4.640 0.000 0.000 0.218 47 D C 0.164 176.282 176.300 -0.303 0.000 1.155 47 D CA 0.064 53.584 54.000 -0.800 0.000 0.924 47 D CB 0.334 40.282 40.800 -1.421 0.000 1.029 47 D HN 0.456 nan 8.370 nan 0.000 0.515 48 T N -1.197 113.298 114.554 -0.097 0.000 2.986 48 T HA 0.120 4.470 4.350 0.000 0.000 0.264 48 T C 0.706 175.438 174.700 0.053 0.000 0.964 48 T CA -0.209 61.874 62.100 -0.028 0.000 0.895 48 T CB -0.073 68.773 68.868 -0.036 0.000 1.163 48 T HN 0.173 nan 8.240 nan 0.000 0.517 49 T N 3.346 117.998 114.554 0.163 0.000 2.851 49 T HA 0.415 4.765 4.350 0.000 0.000 0.298 49 T C -0.030 174.704 174.700 0.055 0.000 0.977 49 T CA -0.457 61.711 62.100 0.114 0.000 1.126 49 T CB 1.362 70.306 68.868 0.126 0.000 0.916 49 T HN 0.321 nan 8.240 nan 0.000 0.529 50 K N 2.179 122.592 120.400 0.022 0.000 2.436 50 K HA 0.342 4.662 4.320 0.000 0.000 0.275 50 K C 1.291 177.886 176.600 -0.008 0.000 0.999 50 K CA 0.821 57.111 56.287 0.006 0.000 0.980 50 K CB -0.232 32.270 32.500 0.002 0.000 0.919 50 K HN 0.794 nan 8.250 nan 0.000 0.484 51 G N 2.831 111.626 108.800 -0.007 0.000 2.361 51 G HA2 -0.348 3.612 3.960 0.000 0.000 0.294 51 G HA3 -0.348 3.612 3.960 0.000 0.000 0.294 51 G C -0.279 174.602 174.900 -0.031 0.000 1.004 51 G CA 1.191 46.283 45.100 -0.014 0.000 0.870 51 G HN 0.637 nan 8.290 nan 0.000 0.510 52 K N -1.237 119.144 120.400 -0.032 0.000 2.482 52 K HA 0.649 4.969 4.320 0.000 0.000 0.251 52 K C 0.341 176.936 176.600 -0.008 0.000 0.936 52 K CA -1.056 55.171 56.287 -0.100 0.000 0.791 52 K CB 1.039 33.398 32.500 -0.235 0.000 1.213 52 K HN -0.071 nan 8.250 nan 0.000 0.428 53 K N 1.554 121.964 120.400 0.017 0.000 2.491 53 K HA 0.264 4.584 4.320 0.000 0.000 0.211 53 K C -0.545 176.216 176.600 0.267 0.000 1.210 53 K CA 0.037 56.463 56.287 0.231 0.000 1.003 53 K CB 0.797 33.397 32.500 0.167 0.000 1.009 53 K HN 0.365 nan 8.250 nan 0.000 0.577 54 R N 0.125 120.634 120.500 0.015 0.000 2.295 54 R HA 0.426 4.766 4.340 0.000 0.000 0.324 54 R C -1.199 175.026 176.300 -0.125 0.000 0.968 54 R CA -0.285 55.828 56.100 0.023 0.000 0.837 54 R CB 0.481 30.768 30.300 -0.022 0.000 1.133 54 R HN -0.084 nan 8.270 nan 0.000 0.450 55 Y N 2.400 122.739 120.300 0.065 0.000 2.598 55 Y HA 0.570 5.120 4.550 0.000 0.000 0.340 55 Y C -0.345 175.567 175.900 0.019 0.000 1.038 55 Y CA -1.190 56.948 58.100 0.064 0.000 1.100 55 Y CB 1.880 40.413 38.460 0.123 0.000 1.281 55 Y HN 0.364 nan 8.280 nan 0.000 0.488 56 I N 1.623 122.308 120.570 0.191 0.000 2.478 56 I HA 0.506 4.676 4.170 0.000 0.000 0.287 56 I C -1.645 174.533 176.117 0.101 0.000 1.042 56 I CA -0.643 60.718 61.300 0.102 0.000 1.067 56 I CB 1.103 39.139 38.000 0.060 0.000 1.233 56 I HN 0.321 nan 8.210 nan 0.000 0.431 57 V N 6.060 126.014 119.914 0.067 0.000 2.357 57 V HA 0.383 4.503 4.120 0.000 0.000 0.284 57 V C 0.301 176.416 176.094 0.035 0.000 1.018 57 V CA -0.599 61.732 62.300 0.052 0.000 0.841 57 V CB 1.307 33.150 31.823 0.034 0.000 0.991 57 V HN 0.747 nan 8.190 nan 0.000 0.437 58 S N 4.191 119.912 115.700 0.035 0.000 2.549 58 S HA 0.390 4.860 4.470 0.000 0.000 0.279 58 S C 0.197 174.811 174.600 0.023 0.000 1.321 58 S CA -0.426 57.790 58.200 0.027 0.000 1.054 58 S CB 0.337 63.553 63.200 0.026 0.000 0.899 58 S HN 0.565 nan 8.310 nan 0.000 0.497 62 I N 1.842 122.425 120.570 0.022 0.000 2.226 62 I HA -0.248 3.922 4.170 0.000 0.000 0.245 62 I C 2.256 178.394 176.117 0.034 0.000 1.100 62 I CA 1.473 62.790 61.300 0.029 0.000 1.374 62 I CB -0.195 37.824 38.000 0.032 0.000 1.057 62 I HN 0.147 nan 8.210 nan 0.000 0.413 63 I N 0.400 120.987 120.570 0.029 0.000 2.179 63 I HA -0.227 3.943 4.170 0.000 0.000 0.242 63 I C 1.784 177.917 176.117 0.026 0.000 1.088 63 I CA 0.770 62.088 61.300 0.030 0.000 1.357 63 I CB -0.310 37.702 38.000 0.019 0.000 1.051 63 I HN 0.336 nan 8.210 nan 0.000 0.409 67 D N 0.648 121.077 120.400 0.049 0.000 2.218 67 D HA -0.099 4.541 4.640 0.000 0.000 0.204 67 D C 1.767 178.058 176.300 -0.015 0.000 0.976 67 D CA 1.451 55.473 54.000 0.037 0.000 0.853 67 D CB -0.055 40.758 40.800 0.023 0.000 0.939 67 D HN 0.679 nan 8.370 nan 0.000 0.481 68 Q N -0.940 118.823 119.800 -0.061 0.000 2.389 68 Q HA -0.010 4.330 4.340 0.000 0.000 0.204 68 Q C 1.667 177.567 176.000 -0.165 0.000 0.944 68 Q CA 1.108 56.858 55.803 -0.088 0.000 0.908 68 Q CB 0.419 29.111 28.738 -0.076 0.000 1.002 68 Q HN 0.316 nan 8.270 nan 0.000 0.493 69 T N -2.799 111.566 114.554 -0.315 0.000 2.975 69 T HA 0.212 4.562 4.350 0.000 0.000 0.257 69 T C 0.014 174.323 174.700 -0.650 0.000 1.003 69 T CA -0.290 61.482 62.100 -0.547 0.000 0.932 69 T CB 0.298 68.687 68.868 -0.798 0.000 1.087 69 T HN -0.101 nan 8.240 nan 0.000 0.512 70 F N 1.702 121.647 119.950 -0.009 0.000 2.561 70 F HA 0.617 5.144 4.527 0.000 0.000 0.321 70 F C 1.378 177.171 175.800 -0.011 0.000 1.065 70 F CA -1.327 56.667 58.000 -0.010 0.000 0.934 70 F CB 1.982 40.974 39.000 -0.014 0.000 1.215 70 F HN -0.197 nan 8.300 nan 0.000 0.471 71 Q N 0.621 120.536 119.800 0.192 0.000 2.107 71 Q HA 0.073 4.413 4.340 0.000 0.000 0.195 71 Q C -0.109 175.935 176.000 0.073 0.000 0.964 71 Q CA 1.045 56.904 55.803 0.094 0.000 0.833 71 Q CB 0.122 28.900 28.738 0.067 0.000 0.910 71 Q HN 0.657 nan 8.270 nan 0.000 0.465 72 N N 0.602 119.341 118.700 0.065 0.000 2.723 72 N HA 0.272 5.012 4.740 0.000 0.000 0.290 72 N C -1.535 173.980 175.510 0.008 0.000 1.882 72 N CA -0.041 53.026 53.050 0.028 0.000 0.851 72 N CB 1.724 40.219 38.487 0.014 0.000 1.234 72 N HN -0.125 nan 8.380 nan 0.000 0.491 73 V N 1.283 121.210 119.914 0.021 0.000 2.376 73 V HA 0.216 4.336 4.120 0.000 0.000 0.287 73 V C -0.372 175.703 176.094 -0.032 0.000 1.015 73 V CA -0.884 61.400 62.300 -0.025 0.000 0.834 73 V CB 1.579 33.380 31.823 -0.035 0.000 1.001 73 V HN 0.255 nan 8.190 nan 0.000 0.428 74 D N 4.470 124.828 120.400 -0.070 0.000 2.382 74 D HA 0.421 5.061 4.640 0.000 0.000 0.245 74 D C -0.203 176.016 176.300 -0.136 0.000 1.120 74 D CA 0.335 54.282 54.000 -0.088 0.000 0.890 74 D CB 1.730 42.469 40.800 -0.101 0.000 1.201 74 D HN 0.336 nan 8.370 nan 0.000 0.433 75 I N 1.760 122.263 120.570 -0.111 0.000 2.406 75 I HA 0.122 4.292 4.170 0.000 0.000 0.290 75 I C -0.156 175.879 176.117 -0.136 0.000 0.999 75 I CA -0.707 60.517 61.300 -0.126 0.000 1.124 75 I CB 1.671 39.640 38.000 -0.052 0.000 1.289 75 I HN 0.024 nan 8.210 nan 0.000 0.441 76 Q N 6.165 125.842 119.800 -0.204 0.000 2.348 76 Q HA 0.299 4.639 4.340 0.000 0.000 0.265 76 Q C -0.633 175.366 176.000 -0.001 0.000 0.998 76 Q CA -0.286 55.456 55.803 -0.102 0.000 0.831 76 Q CB 1.169 29.831 28.738 -0.126 0.000 1.251 76 Q HN 0.558 nan 8.270 nan 0.000 0.456 77 N N 4.728 123.441 118.700 0.022 0.000 2.488 77 N HA 0.119 4.859 4.740 0.000 0.000 0.274 77 N C -0.117 175.431 175.510 0.064 0.000 1.111 77 N CA -0.037 53.039 53.050 0.042 0.000 0.974 77 N CB 0.655 39.158 38.487 0.027 0.000 1.089 77 N HN 0.608 nan 8.380 nan 0.000 0.465 78 I N 1.993 122.606 120.570 0.072 0.000 3.673 78 I HA 0.151 4.321 4.170 0.000 0.000 0.281 78 I C 1.616 177.757 176.117 0.041 0.000 1.182 78 I CA 0.491 61.832 61.300 0.069 0.000 1.391 78 I CB -0.877 37.175 38.000 0.086 0.000 1.383 78 I HN 0.549 nan 8.210 nan 0.000 0.456 79 G N 0.868 109.689 108.800 0.036 0.000 3.137 79 G HA2 0.189 4.149 3.960 0.000 0.000 0.163 79 G HA3 0.189 4.149 3.960 0.000 0.000 0.163 79 G C 0.218 175.130 174.900 0.020 0.000 1.602 79 G CA -0.103 45.011 45.100 0.023 0.000 1.067 79 G HN 0.066 nan 8.290 nan 0.000 0.568 80 E N -0.396 119.813 120.200 0.016 0.000 2.376 80 E HA 0.246 4.596 4.350 0.000 0.000 0.254 80 E C 1.076 177.686 176.600 0.015 0.000 1.213 80 E CA 0.431 56.839 56.400 0.013 0.000 0.945 80 E CB 0.998 30.704 29.700 0.010 0.000 1.057 80 E HN 0.501 nan 8.360 nan 0.000 0.479 81 T N -2.886 111.676 114.554 0.014 0.000 3.040 81 T HA 0.180 4.530 4.350 0.000 0.000 0.266 81 T C 0.051 174.761 174.700 0.016 0.000 1.005 81 T CA -0.259 61.850 62.100 0.015 0.000 0.906 81 T CB 0.498 69.375 68.868 0.014 0.000 1.082 81 T HN 0.177 nan 8.240 nan 0.000 0.531 82 E N 0.473 120.682 120.200 0.014 0.000 2.311 82 E HA 0.370 4.720 4.350 0.000 0.000 0.281 82 E C -1.705 174.902 176.600 0.013 0.000 0.905 82 E CA -0.557 55.853 56.400 0.016 0.000 0.778 82 E CB 1.660 31.369 29.700 0.016 0.000 1.240 82 E HN 0.231 nan 8.360 nan 0.000 0.410 83 C N 3.215 122.522 119.300 0.013 0.000 2.322 83 C HA 0.535 4.995 4.460 0.000 0.000 0.324 83 C C -0.065 174.930 174.990 0.008 0.000 1.284 83 C CA -0.336 58.685 59.018 0.004 0.000 1.606 83 C CB 0.171 27.909 27.740 -0.004 0.000 2.251 83 C HN 0.496 nan 8.230 nan 0.000 0.502 84 V N 7.631 127.546 119.914 0.001 0.000 2.389 84 V HA 0.248 4.368 4.120 0.000 0.000 0.264 84 V C 0.221 176.302 176.094 -0.022 0.000 1.049 84 V CA -0.112 62.191 62.300 0.006 0.000 0.932 84 V CB 0.939 32.764 31.823 0.003 0.000 1.011 84 V HN 0.716 nan 8.190 nan 0.000 0.475 85 V N 4.924 124.826 119.914 -0.020 0.000 2.383 85 V HA 0.344 4.464 4.120 0.000 0.000 0.275 85 V C 0.188 176.210 176.094 -0.120 0.000 1.036 85 V CA -0.472 61.746 62.300 -0.138 0.000 0.889 85 V CB 1.337 33.027 31.823 -0.220 0.000 0.985 85 V HN 0.912 nan 8.190 nan 0.000 0.459 86 E N 3.694 123.788 120.200 -0.176 0.000 2.129 86 E HA 0.448 4.798 4.350 0.000 0.000 0.268 86 E C -1.347 175.156 176.600 -0.162 0.000 0.900 86 E CA -0.592 55.760 56.400 -0.081 0.000 0.755 86 E CB 0.933 30.615 29.700 -0.029 0.000 1.117 86 E HN 0.550 nan 8.360 nan 0.000 0.410 87 F N 4.660 124.672 119.950 0.103 0.000 2.413 87 F HA 0.158 4.685 4.527 0.000 0.000 0.359 87 F C 0.869 176.702 175.800 0.054 0.000 1.122 87 F CA -0.436 57.607 58.000 0.071 0.000 1.160 87 F CB 0.491 39.544 39.000 0.089 0.000 1.146 87 F HN 0.274 nan 8.300 nan 0.000 0.514 88 K N 0.450 120.954 120.400 0.173 0.000 2.090 88 K HA 0.419 4.739 4.320 0.000 0.000 0.250 88 K C -0.142 176.527 176.600 0.116 0.000 1.004 88 K CA -0.719 55.636 56.287 0.113 0.000 0.919 88 K CB 1.486 34.024 32.500 0.063 0.000 1.045 88 K HN 0.452 nan 8.250 nan 0.000 0.471 89 T N 2.298 116.900 114.554 0.080 0.000 3.332 89 T HA 0.307 4.657 4.350 0.000 0.000 0.385 89 T C -1.888 172.839 174.700 0.045 0.000 1.695 89 T CA -1.243 60.895 62.100 0.064 0.000 1.397 89 T CB -0.115 68.787 68.868 0.057 0.000 1.100 89 T HN 0.690 nan 8.240 nan 0.000 0.669 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.118 63.100 0.031 0.000 0.800 90 P CB 0.000 31.718 31.700 0.029 0.000 0.726