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 2rkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPF VTVKIAGQLM EALLDTGADD TILEEMSLPG RWTPKVVGGI DATA SEQUENCE GGFMKVRQYD QILVEICGHK VIGTVLVGPT PANIIGRNLL 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 0.000 177.321 177.300 0.035 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.723 31.700 0.038 0.000 0.726 2 Q N 1.311 121.133 119.800 0.037 0.000 2.293 2 Q HA 0.761 5.053 4.340 -0.080 0.000 0.261 2 Q C -1.201 174.826 176.000 0.045 0.000 0.960 2 Q CA -0.622 55.204 55.803 0.039 0.000 0.882 2 Q CB 1.454 30.216 28.738 0.040 0.000 1.275 2 Q HN 0.564 nan 8.270 nan 0.000 0.445 3 I N 3.777 124.373 120.570 0.044 0.000 2.447 3 I HA 0.487 4.609 4.170 -0.080 0.000 0.287 3 I C -0.548 175.603 176.117 0.057 0.000 1.023 3 I CA -0.498 60.833 61.300 0.051 0.000 1.083 3 I CB 1.688 39.710 38.000 0.036 0.000 1.245 3 I HN 0.919 nan 8.210 nan 0.000 0.434 4 T N 4.412 119.023 114.554 0.096 0.000 2.788 4 T HA 0.398 4.700 4.350 -0.080 0.000 0.280 4 T C 0.496 175.237 174.700 0.067 0.000 0.984 4 T CA -0.627 61.544 62.100 0.118 0.000 0.972 4 T CB 1.363 70.394 68.868 0.271 0.000 1.039 4 T HN 0.619 nan 8.240 nan 0.000 0.530 5 L N -0.357 120.830 121.223 -0.061 0.000 3.066 5 L HA 0.330 4.622 4.340 -0.080 0.000 0.265 5 L C 0.865 177.612 176.870 -0.204 0.000 1.232 5 L CA -0.531 54.223 54.840 -0.143 0.000 1.031 5 L CB -0.132 41.804 42.059 -0.206 0.000 1.379 5 L HN 0.750 nan 8.230 nan 0.000 0.563 6 W N 0.547 121.845 121.300 -0.002 0.000 2.465 6 W HA -0.004 4.609 4.660 -0.079 0.000 0.268 6 W C 1.144 177.667 176.519 0.006 0.000 1.242 6 W CA 0.346 57.692 57.345 0.002 0.000 1.248 6 W CB 0.073 29.537 29.460 0.007 0.000 1.118 6 W HN 0.205 nan 8.180 nan 0.000 0.587 7 Q N -0.553 119.360 119.800 0.187 0.000 2.416 7 Q HA 0.411 4.703 4.340 -0.080 0.000 0.279 7 Q C -0.298 175.736 176.000 0.057 0.000 1.101 7 Q CA -1.253 54.627 55.803 0.129 0.000 0.830 7 Q CB 1.813 30.639 28.738 0.147 0.000 1.402 7 Q HN -0.190 nan 8.270 nan 0.000 0.445 8 R N 2.115 122.646 120.500 0.052 0.000 2.522 8 R HA 0.059 4.351 4.340 -0.080 0.000 0.284 8 R C -1.979 174.251 176.300 -0.117 0.000 1.032 8 R CA -0.849 55.200 56.100 -0.085 0.000 1.049 8 R CB 0.025 30.248 30.300 -0.127 0.000 0.956 8 R HN 0.265 nan 8.270 nan 0.000 0.422 9 P HA 0.012 nan 4.420 nan 0.000 0.244 9 P C -0.917 176.263 177.300 -0.200 0.000 1.769 9 P CA 0.131 63.148 63.100 -0.139 0.000 1.102 9 P CB -0.013 31.615 31.700 -0.119 0.000 1.937 10 F N 2.189 122.144 119.950 0.007 0.000 2.384 10 F HA 0.303 4.782 4.527 -0.082 0.000 0.338 10 F C 1.226 177.030 175.800 0.006 0.000 1.103 10 F CA -0.261 57.742 58.000 0.004 0.000 1.157 10 F CB 1.276 40.279 39.000 0.005 0.000 1.167 10 F HN 0.086 nan 8.300 nan 0.000 0.529 11 V N -1.178 118.868 119.914 0.219 0.000 3.102 11 V HA 0.747 4.819 4.120 -0.080 0.000 0.312 11 V C -0.392 175.770 176.094 0.114 0.000 1.135 11 V CA -1.060 61.317 62.300 0.128 0.000 1.022 11 V CB 1.370 33.237 31.823 0.072 0.000 1.056 11 V HN 0.787 nan 8.190 nan 0.000 0.436 12 T N 0.762 115.359 114.554 0.072 0.000 2.856 12 T HA 0.714 5.016 4.350 -0.080 0.000 0.292 12 T C -0.111 174.615 174.700 0.042 0.000 0.980 12 T CA -0.000 62.128 62.100 0.048 0.000 1.091 12 T CB 1.066 69.952 68.868 0.031 0.000 0.936 12 T HN 2.076 nan 8.240 nan 0.000 0.503 13 V N 0.205 120.140 119.914 0.034 0.000 2.876 13 V HA 0.790 4.862 4.120 -0.080 0.000 0.312 13 V C -0.791 175.312 176.094 0.015 0.000 1.085 13 V CA -1.246 61.070 62.300 0.027 0.000 0.945 13 V CB 1.995 33.834 31.823 0.025 0.000 1.017 13 V HN 1.152 nan 8.190 nan 0.000 0.428 14 K N 3.749 124.158 120.400 0.014 0.000 2.376 14 K HA 0.741 5.014 4.320 -0.080 0.000 0.257 14 K C -1.695 174.906 176.600 0.001 0.000 0.939 14 K CA -0.771 55.520 56.287 0.006 0.000 0.809 14 K CB 1.926 34.432 32.500 0.009 0.000 1.121 14 K HN 0.959 nan 8.250 nan 0.000 0.425 15 I N 3.093 123.657 120.570 -0.011 0.000 2.548 15 I HA 0.341 4.464 4.170 -0.080 0.000 0.287 15 I C -0.467 175.630 176.117 -0.032 0.000 1.103 15 I CA -0.063 61.224 61.300 -0.021 0.000 1.049 15 I CB 1.658 39.639 38.000 -0.032 0.000 1.232 15 I HN 0.940 nan 8.210 nan 0.000 0.429 16 A N 4.707 127.510 122.820 -0.028 0.000 2.687 16 A HA -0.076 4.196 4.320 -0.080 0.000 0.299 16 A C 1.452 179.022 177.584 -0.024 0.000 1.497 16 A CA 1.373 53.391 52.037 -0.031 0.000 0.751 16 A CB -2.167 16.800 19.000 -0.055 0.000 1.048 16 A HN 2.415 nan 8.150 nan 0.000 0.464 17 G N -2.407 106.384 108.800 -0.015 0.000 2.184 17 G HA2 -0.283 3.629 3.960 -0.080 0.000 0.264 17 G HA3 -0.283 3.629 3.960 -0.080 0.000 0.264 17 G C 0.036 174.927 174.900 -0.014 0.000 0.975 17 G CA 1.184 46.277 45.100 -0.012 0.000 0.642 17 G HN 1.422 nan 8.290 nan 0.000 0.536 18 Q N -0.419 119.370 119.800 -0.020 0.000 2.274 18 Q HA 0.746 5.038 4.340 -0.080 0.000 0.260 18 Q C 0.137 176.127 176.000 -0.017 0.000 0.974 18 Q CA -0.681 55.109 55.803 -0.021 0.000 0.876 18 Q CB 1.806 30.526 28.738 -0.030 0.000 1.297 18 Q HN 0.367 nan 8.270 nan 0.000 0.446 19 L N 3.678 124.892 121.223 -0.015 0.000 2.325 19 L HA 0.686 4.978 4.340 -0.080 0.000 0.278 19 L C -0.120 176.741 176.870 -0.015 0.000 1.023 19 L CA -0.619 54.215 54.840 -0.011 0.000 0.811 19 L CB 0.918 42.971 42.059 -0.010 0.000 1.249 19 L HN 0.677 nan 8.230 nan 0.000 0.431 20 M N 0.116 119.711 119.600 -0.008 0.000 2.880 20 M HA 0.579 5.011 4.480 -0.080 0.000 0.269 20 M C -1.825 174.477 176.300 0.004 0.000 1.248 20 M CA -0.897 54.397 55.300 -0.011 0.000 0.821 20 M CB 2.699 35.295 32.600 -0.008 0.000 1.650 20 M HN 0.394 nan 8.290 nan 0.000 0.479 21 E N 0.481 120.679 120.200 -0.003 0.000 2.202 21 E HA 0.838 5.140 4.350 -0.080 0.000 0.272 21 E C -1.204 175.496 176.600 0.166 0.000 0.951 21 E CA -0.919 55.510 56.400 0.049 0.000 0.813 21 E CB 2.450 32.098 29.700 -0.087 0.000 1.151 21 E HN 0.743 nan 8.360 nan 0.000 0.398 22 A N 2.409 125.401 122.820 0.287 0.000 2.539 22 A HA 0.511 4.784 4.320 -0.080 0.000 0.296 22 A C -1.243 176.461 177.584 0.199 0.000 1.073 22 A CA -0.711 51.482 52.037 0.260 0.000 0.700 22 A CB 0.934 19.999 19.000 0.108 0.000 1.296 22 A HN 0.543 nan 8.150 nan 0.000 0.405 23 L N 1.865 123.068 121.223 -0.033 0.000 2.319 23 L HA 0.274 4.566 4.340 -0.080 0.000 0.280 23 L C -0.444 176.329 176.870 -0.162 0.000 1.099 23 L CA -0.282 54.358 54.840 -0.333 0.000 0.828 23 L CB 0.771 42.588 42.059 -0.404 0.000 1.150 23 L HN 0.586 nan 8.230 nan 0.000 0.442 24 L N 4.060 125.191 121.223 -0.153 0.000 2.433 24 L HA 0.151 4.443 4.340 -0.080 0.000 0.275 24 L C -0.214 176.589 176.870 -0.111 0.000 1.128 24 L CA 0.200 54.983 54.840 -0.096 0.000 0.875 24 L CB 0.207 42.223 42.059 -0.072 0.000 1.171 24 L HN 0.533 nan 8.230 nan 0.000 0.463 25 D N 1.780 122.129 120.400 -0.086 0.000 2.389 25 D HA 0.103 4.695 4.640 -0.080 0.000 0.256 25 D C 1.094 177.357 176.300 -0.062 0.000 1.239 25 D CA -0.404 53.546 54.000 -0.084 0.000 0.925 25 D CB 1.425 42.178 40.800 -0.079 0.000 1.145 25 D HN 0.565 nan 8.370 nan 0.000 0.542 26 T N -0.244 114.272 114.554 -0.063 0.000 3.007 26 T HA 0.017 4.319 4.350 -0.080 0.000 0.270 26 T C 1.687 176.359 174.700 -0.046 0.000 1.107 26 T CA 0.767 62.837 62.100 -0.050 0.000 1.118 26 T CB 0.027 68.864 68.868 -0.052 0.000 0.889 26 T HN 0.304 nan 8.240 nan 0.000 0.506 27 G N 0.590 109.358 108.800 -0.053 0.000 3.088 27 G HA2 0.511 4.423 3.960 -0.080 0.000 0.212 27 G HA3 0.511 4.423 3.960 -0.080 0.000 0.212 27 G C 0.359 175.239 174.900 -0.033 0.000 1.173 27 G CA 0.008 45.082 45.100 -0.045 0.000 0.779 27 G HN 0.823 nan 8.290 nan 0.000 0.540 28 A N 0.237 123.039 122.820 -0.031 0.000 2.303 28 A HA 0.556 4.829 4.320 -0.080 0.000 0.320 28 A C 0.544 178.119 177.584 -0.014 0.000 1.192 28 A CA -0.528 51.497 52.037 -0.020 0.000 0.821 28 A CB 1.046 20.032 19.000 -0.023 0.000 1.188 28 A HN 0.030 nan 8.150 nan 0.000 0.492 29 D N 0.841 121.236 120.400 -0.007 0.000 2.183 29 D HA -0.013 4.579 4.640 -0.080 0.000 0.203 29 D C -0.098 176.202 176.300 0.001 0.000 0.969 29 D CA 1.502 55.501 54.000 -0.003 0.000 0.842 29 D CB 0.297 41.098 40.800 0.001 0.000 0.957 29 D HN 0.601 nan 8.370 nan 0.000 0.484 30 D N -0.810 119.592 120.400 0.004 0.000 2.450 30 D HA 0.306 4.898 4.640 -0.080 0.000 0.238 30 D C -0.410 175.896 176.300 0.009 0.000 1.020 30 D CA -0.357 53.649 54.000 0.011 0.000 1.010 30 D CB 1.652 42.464 40.800 0.019 0.000 1.342 30 D HN -0.292 nan 8.370 nan 0.000 0.530 31 T N 0.809 115.372 114.554 0.015 0.000 2.794 31 T HA 0.610 4.912 4.350 -0.080 0.000 0.280 31 T C 0.054 174.767 174.700 0.022 0.000 0.987 31 T CA -0.426 61.682 62.100 0.013 0.000 0.993 31 T CB 0.499 69.375 68.868 0.013 0.000 0.939 31 T HN 0.143 nan 8.240 nan 0.000 0.449 32 I N 4.087 124.667 120.570 0.017 0.000 2.499 32 I HA 0.476 4.598 4.170 -0.080 0.000 0.288 32 I C -0.842 175.284 176.117 0.015 0.000 1.048 32 I CA -0.848 60.464 61.300 0.020 0.000 1.062 32 I CB 1.832 39.843 38.000 0.019 0.000 1.238 32 I HN 0.313 nan 8.210 nan 0.000 0.426 33 L N 4.713 125.941 121.223 0.009 0.000 2.354 33 L HA 0.492 4.784 4.340 -0.080 0.000 0.269 33 L C 0.147 177.011 176.870 -0.010 0.000 1.005 33 L CA -0.849 53.990 54.840 -0.001 0.000 0.819 33 L CB 2.163 44.212 42.059 -0.017 0.000 1.311 33 L HN 0.557 nan 8.230 nan 0.000 0.423 34 E N 0.720 120.915 120.200 -0.009 0.000 2.438 34 E HA -0.060 4.242 4.350 -0.080 0.000 0.261 34 E C -0.352 176.227 176.600 -0.035 0.000 1.103 34 E CA -0.069 56.321 56.400 -0.017 0.000 0.959 34 E CB 0.511 30.203 29.700 -0.013 0.000 0.958 34 E HN 0.363 nan 8.360 nan 0.000 0.447 35 E N 2.652 122.829 120.200 -0.038 0.000 2.694 35 E HA -0.061 4.241 4.350 -0.080 0.000 0.250 35 E C -0.788 175.777 176.600 -0.057 0.000 0.963 35 E CA 0.851 57.220 56.400 -0.052 0.000 0.949 35 E CB -0.029 29.644 29.700 -0.046 0.000 0.911 35 E HN 0.390 nan 8.360 nan 0.000 0.500 36 M N 1.562 121.114 119.600 -0.080 0.000 2.644 36 M HA 0.427 4.860 4.480 -0.080 0.000 0.273 36 M C -0.853 175.381 176.300 -0.110 0.000 1.253 36 M CA -0.945 54.303 55.300 -0.087 0.000 0.852 36 M CB 1.808 34.351 32.600 -0.095 0.000 1.708 36 M HN 0.251 nan 8.290 nan 0.000 0.471 37 S N 1.996 117.642 115.700 -0.089 0.000 2.405 37 S HA 0.565 4.987 4.470 -0.080 0.000 0.291 37 S C -0.662 173.854 174.600 -0.140 0.000 1.137 37 S CA -0.634 57.516 58.200 -0.083 0.000 1.061 37 S CB -0.380 62.796 63.200 -0.040 0.000 1.001 37 S HN 0.651 nan 8.310 nan 0.000 0.507 38 L N 4.910 125.984 121.223 -0.248 0.000 2.317 38 L HA 0.560 4.852 4.340 -0.080 0.000 0.281 38 L C -1.933 174.863 176.870 -0.123 0.000 1.024 38 L CA -2.289 52.347 54.840 -0.341 0.000 0.810 38 L CB 1.905 43.429 42.059 -0.892 0.000 1.240 38 L HN 0.514 nan 8.230 nan 0.000 0.427 39 P HA 0.417 nan 4.420 nan 0.000 0.276 39 P C -0.044 177.391 177.300 0.224 0.000 1.244 39 P CA 0.147 63.308 63.100 0.101 0.000 0.801 39 P CB 1.306 33.042 31.700 0.060 0.000 1.006 40 G N 0.360 109.302 108.800 0.237 0.000 2.757 40 G HA2 -0.168 3.744 3.960 -0.080 0.000 0.638 40 G HA3 -0.168 3.744 3.960 -0.080 0.000 0.638 40 G C -0.517 174.573 174.900 0.317 0.000 1.344 40 G CA -0.613 44.625 45.100 0.229 0.000 0.855 40 G HN 0.813 nan 8.290 nan 0.000 0.537 41 R N -0.194 120.384 120.500 0.131 0.000 2.784 41 R HA 0.450 4.742 4.340 -0.080 0.000 0.266 41 R C 0.737 177.020 176.300 -0.029 0.000 1.044 41 R CA 0.724 56.814 56.100 -0.017 0.000 1.151 41 R CB 0.201 30.450 30.300 -0.084 0.000 1.037 41 R HN 0.839 nan 8.270 nan 0.000 0.478 42 W N 0.161 121.294 121.300 -0.280 0.000 3.003 42 W HA 0.454 5.066 4.660 -0.081 0.000 0.362 42 W C -1.711 174.649 176.519 -0.264 0.000 1.213 42 W CA -0.886 56.166 57.345 -0.489 0.000 1.157 42 W CB 0.626 29.498 29.460 -0.981 0.000 1.493 42 W HN 0.398 nan 8.180 nan 0.000 0.589 43 T N 2.377 117.018 114.554 0.145 0.000 2.848 43 T HA 0.393 4.695 4.350 -0.080 0.000 0.285 43 T C -2.672 172.234 174.700 0.344 0.000 0.995 43 T CA -1.379 60.767 62.100 0.076 0.000 0.970 43 T CB 2.005 70.882 68.868 0.015 0.000 0.976 43 T HN 0.059 nan 8.240 nan 0.000 0.441 44 P HA 0.265 nan 4.420 nan 0.000 0.268 44 P C -0.617 176.772 177.300 0.147 0.000 1.204 44 P CA -0.226 63.065 63.100 0.318 0.000 0.768 44 P CB 0.868 32.701 31.700 0.222 0.000 0.842 45 K N 1.505 121.974 120.400 0.116 0.000 2.556 45 K HA 0.507 4.779 4.320 -0.080 0.000 0.274 45 K C -1.467 175.167 176.600 0.056 0.000 0.966 45 K CA -0.962 55.363 56.287 0.064 0.000 0.865 45 K CB 2.307 34.843 32.500 0.059 0.000 1.444 45 K HN 0.271 nan 8.250 nan 0.000 0.433 46 V N 0.047 119.981 119.914 0.033 0.000 2.656 46 V HA 0.759 4.832 4.120 -0.080 0.000 0.307 46 V C -0.559 175.565 176.094 0.050 0.000 1.051 46 V CA -0.806 61.523 62.300 0.049 0.000 0.893 46 V CB 1.220 33.037 31.823 -0.011 0.000 0.999 46 V HN 0.482 nan 8.190 nan 0.000 0.426 47 V N 1.126 121.092 119.914 0.087 0.000 2.628 47 V HA 0.994 5.066 4.120 -0.080 0.000 0.306 47 V C 0.562 176.725 176.094 0.115 0.000 1.045 47 V CA -0.125 62.220 62.300 0.075 0.000 0.905 47 V CB 1.206 33.063 31.823 0.056 0.000 0.997 47 V HN 1.309 nan 8.190 nan 0.000 0.436 48 G N 1.785 110.641 108.800 0.093 0.000 2.335 48 G HA2 0.684 4.597 3.960 -0.080 0.000 0.316 48 G HA3 0.684 4.597 3.960 -0.080 0.000 0.316 48 G C -0.008 174.931 174.900 0.065 0.000 1.129 48 G CA 0.051 45.218 45.100 0.111 0.000 0.899 48 G HN 1.281 nan 8.290 nan 0.000 0.448 49 G N 0.763 109.596 108.800 0.055 0.000 3.119 49 G HA2 0.416 4.328 3.960 -0.080 0.000 0.206 49 G HA3 0.416 4.328 3.960 -0.080 0.000 0.206 49 G C 0.792 175.702 174.900 0.017 0.000 1.313 49 G CA -0.684 44.431 45.100 0.025 0.000 1.010 49 G HN 0.463 nan 8.290 nan 0.000 0.578 50 I N 0.352 120.923 120.570 0.002 0.000 2.394 50 I HA 0.039 4.161 4.170 -0.080 0.000 0.251 50 I C 2.405 178.518 176.117 -0.007 0.000 1.136 50 I CA 1.725 63.023 61.300 -0.003 0.000 1.425 50 I CB 0.251 38.245 38.000 -0.010 0.000 1.079 50 I HN 0.480 nan 8.210 nan 0.000 0.425 51 G N -0.798 107.993 108.800 -0.016 0.000 3.126 51 G HA2 0.529 4.441 3.960 -0.080 0.000 0.224 51 G HA3 0.529 4.441 3.960 -0.080 0.000 0.224 51 G C 0.525 175.392 174.900 -0.054 0.000 1.142 51 G CA 0.446 45.526 45.100 -0.032 0.000 0.759 51 G HN 0.600 nan 8.290 nan 0.000 0.550 52 G N -0.230 108.551 108.800 -0.032 0.000 2.260 52 G HA2 0.366 4.278 3.960 -0.080 0.000 0.250 52 G HA3 0.366 4.278 3.960 -0.080 0.000 0.250 52 G C -0.699 174.210 174.900 0.014 0.000 1.340 52 G CA -0.413 44.654 45.100 -0.056 0.000 1.056 52 G HN 0.817 nan 8.290 nan 0.000 0.471 53 F N -1.081 118.869 119.950 0.000 0.000 2.575 53 F HA 0.935 5.463 4.527 0.001 0.000 0.330 53 F C 0.008 175.809 175.800 0.002 0.000 1.056 53 F CA -1.428 56.573 58.000 0.002 0.000 0.964 53 F CB 2.125 41.127 39.000 0.004 0.000 1.258 53 F HN 0.668 nan 8.300 nan 0.000 0.484 54 M N 2.340 122.092 119.600 0.253 0.000 2.386 54 M HA 0.402 4.834 4.480 -0.080 0.000 0.293 54 M C -1.686 174.714 176.300 0.167 0.000 1.120 54 M CA -0.612 54.771 55.300 0.139 0.000 0.909 54 M CB 2.221 34.855 32.600 0.058 0.000 1.661 54 M HN 0.797 nan 8.290 nan 0.000 0.452 55 K N 3.398 123.882 120.400 0.140 0.000 2.322 55 K HA 0.527 4.799 4.320 -0.080 0.000 0.283 55 K C -0.648 175.979 176.600 0.045 0.000 1.042 55 K CA -0.433 55.915 56.287 0.103 0.000 0.958 55 K CB 1.128 33.688 32.500 0.100 0.000 0.984 55 K HN 0.542 nan 8.250 nan 0.000 0.473 56 V N -0.097 119.837 119.914 0.033 0.000 3.160 56 V HA 0.576 4.648 4.120 -0.080 0.000 0.310 56 V C -0.831 175.236 176.094 -0.046 0.000 1.181 56 V CA -1.374 60.921 62.300 -0.009 0.000 1.047 56 V CB 1.950 33.784 31.823 0.019 0.000 1.068 56 V HN 0.679 nan 8.190 nan 0.000 0.441 57 R N 1.304 121.727 120.500 -0.129 0.000 2.338 57 R HA 0.525 4.817 4.340 -0.080 0.000 0.317 57 R C -0.746 175.544 176.300 -0.017 0.000 0.968 57 R CA -0.464 55.497 56.100 -0.232 0.000 0.849 57 R CB 1.889 31.731 30.300 -0.764 0.000 1.128 57 R HN 0.896 nan 8.270 nan 0.000 0.448 58 Q N 3.282 123.106 119.800 0.040 0.000 2.303 58 Q HA 0.224 4.516 4.340 -0.080 0.000 0.257 58 Q C -1.490 174.498 176.000 -0.020 0.000 0.941 58 Q CA -0.438 55.406 55.803 0.067 0.000 0.931 58 Q CB 0.794 29.575 28.738 0.073 0.000 1.215 58 Q HN 0.540 nan 8.270 nan 0.000 0.437 59 Y N 2.541 122.902 120.300 0.102 0.000 2.335 59 Y HA 0.323 4.824 4.550 -0.081 0.000 0.338 59 Y C -0.191 175.752 175.900 0.071 0.000 0.977 59 Y CA -0.794 57.369 58.100 0.105 0.000 1.114 59 Y CB 1.577 40.082 38.460 0.076 0.000 1.182 59 Y HN 0.612 nan 8.280 nan 0.000 0.463 60 D N 2.272 122.786 120.400 0.189 0.000 2.332 60 D HA 0.163 4.755 4.640 -0.080 0.000 0.252 60 D C -0.360 176.009 176.300 0.115 0.000 1.050 60 D CA -0.372 53.701 54.000 0.121 0.000 0.970 60 D CB 1.247 42.092 40.800 0.075 0.000 1.141 60 D HN 0.600 nan 8.370 nan 0.000 0.485 61 Q N -0.166 119.683 119.800 0.080 0.000 2.435 61 Q HA -0.176 4.117 4.340 -0.080 0.000 0.312 61 Q C -0.406 175.635 176.000 0.069 0.000 1.333 61 Q CA 0.376 56.218 55.803 0.065 0.000 0.883 61 Q CB -0.963 27.808 28.738 0.056 0.000 1.170 61 Q HN 0.351 nan 8.270 nan 0.000 0.443 62 I N 1.218 121.830 120.570 0.071 0.000 2.365 62 I HA 0.181 4.304 4.170 -0.080 0.000 0.291 62 I C 0.441 176.579 176.117 0.035 0.000 1.004 62 I CA -0.828 60.504 61.300 0.052 0.000 1.311 62 I CB 0.933 38.960 38.000 0.045 0.000 1.401 62 I HN 0.220 nan 8.210 nan 0.000 0.491 63 L N 8.725 129.965 121.223 0.027 0.000 2.361 63 L HA 0.317 4.609 4.340 -0.080 0.000 0.278 63 L C -0.448 176.433 176.870 0.019 0.000 1.113 63 L CA 0.326 55.182 54.840 0.026 0.000 0.849 63 L CB 0.748 42.822 42.059 0.025 0.000 1.155 63 L HN 0.304 nan 8.230 nan 0.000 0.452 64 V N 4.973 124.902 119.914 0.025 0.000 2.540 64 V HA 0.408 4.480 4.120 -0.080 0.000 0.302 64 V C -0.299 175.816 176.094 0.035 0.000 1.035 64 V CA -0.732 61.580 62.300 0.020 0.000 0.873 64 V CB 1.659 33.489 31.823 0.012 0.000 0.992 64 V HN 0.742 nan 8.190 nan 0.000 0.428 65 E N 4.216 124.436 120.200 0.033 0.000 2.063 65 E HA 0.515 4.817 4.350 -0.080 0.000 0.265 65 E C -1.145 175.482 176.600 0.046 0.000 0.919 65 E CA -0.351 56.078 56.400 0.049 0.000 0.756 65 E CB 0.941 30.664 29.700 0.038 0.000 1.120 65 E HN 0.616 nan 8.360 nan 0.000 0.414 66 I N 4.004 124.606 120.570 0.054 0.000 2.328 66 I HA 0.129 4.251 4.170 -0.080 0.000 0.287 66 I C 0.235 176.386 176.117 0.056 0.000 1.012 66 I CA -0.640 60.681 61.300 0.034 0.000 1.195 66 I CB 1.308 39.303 38.000 -0.008 0.000 1.350 66 I HN 0.730 nan 8.210 nan 0.000 0.464 67 C N 5.522 124.853 119.300 0.052 0.000 4.356 67 C HA -0.207 4.205 4.460 -0.080 0.000 0.296 67 C C 1.652 176.686 174.990 0.072 0.000 1.424 67 C CA 0.760 59.813 59.018 0.058 0.000 2.000 67 C CB -2.183 25.591 27.740 0.057 0.000 1.262 67 C HN 1.292 nan 8.230 nan 0.000 0.789 68 G N -1.153 107.689 108.800 0.069 0.000 2.284 68 G HA2 -0.310 3.602 3.960 -0.080 0.000 0.247 68 G HA3 -0.310 3.602 3.960 -0.080 0.000 0.247 68 G C -0.030 174.929 174.900 0.098 0.000 1.012 68 G CA 0.871 46.010 45.100 0.066 0.000 0.618 68 G HN 1.521 nan 8.290 nan 0.000 0.521 69 H N 1.878 120.956 119.070 0.012 0.000 2.767 69 H HA 0.548 5.056 4.556 -0.079 0.000 0.316 69 H C 0.379 175.713 175.328 0.011 0.000 1.059 69 H CA -0.250 55.805 56.048 0.011 0.000 1.461 69 H CB 0.348 30.117 29.762 0.012 0.000 1.475 69 H HN 0.201 nan 8.280 nan 0.000 0.531 70 K N 5.263 125.821 120.400 0.264 0.000 2.258 70 K HA 0.273 4.546 4.320 -0.080 0.000 0.284 70 K C -0.756 175.993 176.600 0.248 0.000 1.051 70 K CA -0.579 55.820 56.287 0.187 0.000 0.923 70 K CB 1.413 33.961 32.500 0.081 0.000 1.046 70 K HN 0.423 nan 8.250 nan 0.000 0.474 71 V N 0.460 120.453 119.914 0.131 0.000 3.130 71 V HA 0.661 4.733 4.120 -0.080 0.000 0.310 71 V C -0.717 175.407 176.094 0.050 0.000 1.158 71 V CA -1.080 61.267 62.300 0.080 0.000 1.029 71 V CB 1.827 33.654 31.823 0.006 0.000 1.057 71 V HN 0.642 nan 8.190 nan 0.000 0.436 72 I N 1.309 121.904 120.570 0.041 0.000 2.582 72 I HA 0.910 5.032 4.170 -0.080 0.000 0.292 72 I C 0.421 176.557 176.117 0.032 0.000 1.066 72 I CA -0.025 61.298 61.300 0.037 0.000 1.053 72 I CB 2.003 40.026 38.000 0.039 0.000 1.241 72 I HN 1.212 nan 8.210 nan 0.000 0.421 73 G N 2.955 111.777 108.800 0.036 0.000 2.428 73 G HA2 0.306 4.218 3.960 -0.080 0.000 0.304 73 G HA3 0.306 4.218 3.960 -0.080 0.000 0.304 73 G C -1.379 173.552 174.900 0.051 0.000 1.303 73 G CA -0.495 44.628 45.100 0.037 0.000 0.825 73 G HN 0.345 nan 8.290 nan 0.000 0.484 74 T N 0.216 114.801 114.554 0.052 0.000 2.869 74 T HA 0.537 4.839 4.350 -0.080 0.000 0.295 74 T C -0.247 174.497 174.700 0.073 0.000 0.987 74 T CA -0.015 62.128 62.100 0.072 0.000 1.109 74 T CB 1.374 70.278 68.868 0.061 0.000 0.932 74 T HN 0.553 nan 8.240 nan 0.000 0.518 75 V N 4.700 124.679 119.914 0.107 0.000 2.588 75 V HA 0.443 4.515 4.120 -0.080 0.000 0.304 75 V C -0.317 175.861 176.094 0.141 0.000 1.042 75 V CA -0.920 61.435 62.300 0.092 0.000 0.877 75 V CB 1.770 33.627 31.823 0.057 0.000 0.996 75 V HN 0.707 nan 8.190 nan 0.000 0.425 76 L N 4.842 126.123 121.223 0.097 0.000 2.307 76 L HA 0.700 4.992 4.340 -0.080 0.000 0.282 76 L C -0.605 176.310 176.870 0.077 0.000 1.051 76 L CA -0.755 54.145 54.840 0.101 0.000 0.804 76 L CB 1.689 43.785 42.059 0.062 0.000 1.197 76 L HN 0.318 nan 8.230 nan 0.000 0.431 77 V N 1.886 121.851 119.914 0.086 0.000 2.487 77 V HA 0.941 5.013 4.120 -0.080 0.000 0.298 77 V C 0.339 176.420 176.094 -0.021 0.000 1.028 77 V CA -0.211 62.102 62.300 0.022 0.000 0.860 77 V CB 1.378 33.208 31.823 0.012 0.000 0.991 77 V HN 1.009 nan 8.190 nan 0.000 0.427 78 G N 4.862 113.647 108.800 -0.026 0.000 2.340 78 G HA2 0.439 4.351 3.960 -0.080 0.000 0.299 78 G HA3 0.439 4.351 3.960 -0.080 0.000 0.299 78 G C -3.099 171.788 174.900 -0.021 0.000 1.291 78 G CA -0.547 44.532 45.100 -0.034 0.000 0.841 78 G HN 0.388 nan 8.290 nan 0.000 0.500 79 P HA 0.156 nan 4.420 nan 0.000 0.232 79 P C 0.353 177.649 177.300 -0.007 0.000 1.738 79 P CA 0.366 63.458 63.100 -0.014 0.000 0.948 79 P CB -0.378 31.313 31.700 -0.015 0.000 1.943 80 T N 2.152 116.705 114.554 -0.002 0.000 2.907 80 T HA 0.215 4.518 4.350 -0.080 0.000 0.298 80 T C -1.015 173.689 174.700 0.008 0.000 1.017 80 T CA -1.664 60.439 62.100 0.005 0.000 1.118 80 T CB 0.495 69.369 68.868 0.011 0.000 0.948 80 T HN 0.084 nan 8.240 nan 0.000 0.531 81 P HA 0.228 nan 4.420 nan 0.000 0.226 81 P C -0.287 177.035 177.300 0.037 0.000 1.153 81 P CA 0.293 63.403 63.100 0.016 0.000 0.777 81 P CB 0.191 31.898 31.700 0.012 0.000 0.794 82 A N -0.366 122.480 122.820 0.044 0.000 2.547 82 A HA 0.502 4.774 4.320 -0.080 0.000 0.297 82 A C -0.939 176.686 177.584 0.069 0.000 1.056 82 A CA -0.719 51.366 52.037 0.081 0.000 0.688 82 A CB 0.778 19.834 19.000 0.094 0.000 1.282 82 A HN -0.164 nan 8.150 nan 0.000 0.400 83 N N 0.775 119.533 118.700 0.098 0.000 2.497 83 N HA 0.488 5.180 4.740 -0.080 0.000 0.268 83 N C -0.840 174.711 175.510 0.067 0.000 1.171 83 N CA 0.419 53.513 53.050 0.074 0.000 0.948 83 N CB 0.534 39.069 38.487 0.080 0.000 1.069 83 N HN 0.553 nan 8.380 nan 0.000 0.460 84 I N 2.583 123.170 120.570 0.028 0.000 2.466 84 I HA 0.293 4.415 4.170 -0.080 0.000 0.289 84 I C -0.531 175.584 176.117 -0.003 0.000 1.026 84 I CA -0.749 60.550 61.300 -0.002 0.000 1.078 84 I CB 1.814 39.807 38.000 -0.011 0.000 1.249 84 I HN 0.163 nan 8.210 nan 0.000 0.429 85 I N 5.337 125.897 120.570 -0.016 0.000 2.297 85 I HA 0.370 4.492 4.170 -0.080 0.000 0.291 85 I C 0.864 176.965 176.117 -0.026 0.000 1.033 85 I CA 0.048 61.338 61.300 -0.016 0.000 1.253 85 I CB 0.484 38.473 38.000 -0.018 0.000 1.396 85 I HN 0.634 nan 8.210 nan 0.000 0.476 86 G N 5.766 114.556 108.800 -0.017 0.000 2.557 86 G HA2 0.384 4.296 3.960 -0.080 0.000 0.302 86 G HA3 0.384 4.296 3.960 -0.080 0.000 0.302 86 G C 0.861 175.750 174.900 -0.019 0.000 1.311 86 G CA -0.538 44.551 45.100 -0.018 0.000 1.030 86 G HN 0.564 nan 8.290 nan 0.000 0.509 87 R N 0.139 120.629 120.500 -0.017 0.000 2.152 87 R HA -0.122 4.170 4.340 -0.080 0.000 0.232 87 R C 2.378 178.670 176.300 -0.013 0.000 1.117 87 R CA 1.280 57.370 56.100 -0.016 0.000 0.981 87 R CB -0.150 30.143 30.300 -0.012 0.000 0.870 87 R HN 0.708 nan 8.270 nan 0.000 0.451 88 N N 1.295 119.991 118.700 -0.007 0.000 2.205 88 N HA -0.201 4.491 4.740 -0.080 0.000 0.186 88 N C 1.504 177.009 175.510 -0.008 0.000 1.015 88 N CA 1.487 54.535 53.050 -0.002 0.000 0.862 88 N CB -0.214 38.277 38.487 0.006 0.000 0.986 88 N HN 0.306 nan 8.380 nan 0.000 0.429 89 L N -0.233 120.980 121.223 -0.017 0.000 2.470 89 L HA 0.213 4.505 4.340 -0.080 0.000 0.219 89 L C 2.454 179.291 176.870 -0.055 0.000 1.071 89 L CA 0.001 54.822 54.840 -0.032 0.000 0.850 89 L CB -0.142 41.901 42.059 -0.027 0.000 1.040 89 L HN -0.007 nan 8.230 nan 0.000 0.475 90 L N 0.268 121.464 121.223 -0.045 0.000 2.083 90 L HA -0.193 4.100 4.340 -0.080 0.000 0.209 90 L C 2.812 179.650 176.870 -0.052 0.000 1.083 90 L CA 1.979 56.788 54.840 -0.052 0.000 0.752 90 L CB -1.025 41.011 42.059 -0.037 0.000 0.899 90 L HN 0.443 nan 8.230 nan 0.000 0.433 91 T N -3.505 111.027 114.554 -0.035 0.000 2.881 91 T HA -0.194 4.108 4.350 -0.080 0.000 0.270 91 T C 1.751 176.430 174.700 -0.035 0.000 1.068 91 T CA 0.836 62.921 62.100 -0.025 0.000 1.131 91 T CB -0.191 68.670 68.868 -0.011 0.000 0.871 91 T HN 0.286 nan 8.240 nan 0.000 0.479 92 Q N 1.201 120.967 119.800 -0.057 0.000 2.378 92 Q HA 0.226 4.518 4.340 -0.080 0.000 0.205 92 Q C 2.240 178.128 176.000 -0.185 0.000 0.954 92 Q CA 0.696 56.458 55.803 -0.069 0.000 0.901 92 Q CB -0.321 28.386 28.738 -0.053 0.000 0.981 92 Q HN 0.897 nan 8.270 nan 0.000 0.483 93 I N -3.780 116.635 120.570 -0.257 0.000 3.891 93 I HA 0.425 4.547 4.170 -0.080 0.000 0.331 93 I C 0.682 176.729 176.117 -0.116 0.000 1.406 93 I CA 0.241 61.301 61.300 -0.401 0.000 1.139 93 I CB -0.189 37.569 38.000 -0.403 0.000 1.056 93 I HN 0.066 nan 8.210 nan 0.000 0.399 94 G N 1.669 110.441 108.800 -0.047 0.000 2.273 94 G HA2 -0.321 3.591 3.960 -0.080 0.000 0.280 94 G HA3 -0.321 3.591 3.960 -0.080 0.000 0.280 94 G C 0.208 175.106 174.900 -0.003 0.000 1.047 94 G CA 0.200 45.301 45.100 0.001 0.000 0.869 94 G HN 0.632 nan 8.290 nan 0.000 0.502 95 C N 1.821 121.109 119.300 -0.019 0.000 2.585 95 C HA 0.781 5.193 4.460 -0.080 0.000 0.406 95 C C 1.169 176.160 174.990 0.002 0.000 1.312 95 C CA 0.630 59.641 59.018 -0.011 0.000 1.924 95 C CB -0.480 27.245 27.740 -0.025 0.000 2.578 95 C HN 1.041 nan 8.230 nan 0.000 0.580 96 T N 4.778 119.340 114.554 0.013 0.000 2.907 96 T HA 0.614 4.916 4.350 -0.080 0.000 0.292 96 T C -0.791 173.933 174.700 0.040 0.000 1.043 96 T CA -0.791 61.325 62.100 0.026 0.000 1.003 96 T CB 1.040 69.924 68.868 0.026 0.000 1.084 96 T HN 0.598 nan 8.240 nan 0.000 0.483 97 L N 2.137 123.401 121.223 0.068 0.000 2.307 97 L HA 0.574 4.867 4.340 -0.080 0.000 0.282 97 L C -0.463 176.514 176.870 0.179 0.000 1.051 97 L CA -0.830 54.080 54.840 0.116 0.000 0.804 97 L CB 1.004 43.141 42.059 0.130 0.000 1.197 97 L HN 0.722 nan 8.230 nan 0.000 0.431 98 N N 3.135 121.953 118.700 0.196 0.000 2.295 98 N HA 0.739 5.431 4.740 -0.080 0.000 0.293 98 N C -1.128 174.536 175.510 0.256 0.000 1.040 98 N CA -0.488 52.647 53.050 0.142 0.000 0.840 98 N CB 1.987 40.508 38.487 0.057 0.000 1.468 98 N HN 0.412 nan 8.380 nan 0.000 0.478 99 F N 0.000 119.944 119.950 -0.011 0.000 2.286 99 F HA 0.000 4.480 4.527 -0.078 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.012 0.000 1.383 99 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574