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 1x3f_1_A DATA FIRST_RESID 3 DATA SEQUENCE GDTTITVVGN LTADPELRFT PSGAAVANFT VASTPRXXXX XXXXXXXGEA DATA SEQUENCE LFLRCNIWRE AAENVAESLT RGSRVIVTGR LKQRSFETRE GEKRTVVEVE DATA SEQUENCE VDEIGPSLRY ATAKVNKA 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.898 174.900 -0.004 0.000 0.946 3 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 4 D N 1.124 121.521 120.400 -0.005 0.000 2.364 4 D HA 0.284 4.924 4.640 0.000 0.000 0.236 4 D C 0.028 176.327 176.300 -0.001 0.000 1.221 4 D CA 0.906 54.903 54.000 -0.005 0.000 0.891 4 D CB 0.979 41.775 40.800 -0.007 0.000 1.190 4 D HN 0.015 nan 8.370 nan 0.000 0.449 5 T N 0.686 115.240 114.554 0.001 0.000 2.809 5 T HA 0.364 4.714 4.350 0.000 0.000 0.296 5 T C 0.325 175.029 174.700 0.006 0.000 1.015 5 T CA -0.818 61.284 62.100 0.004 0.000 0.954 5 T CB 1.049 69.920 68.868 0.005 0.000 0.950 5 T HN 0.341 nan 8.240 nan 0.000 0.450 6 T N 1.417 115.975 114.554 0.007 0.000 2.862 6 T HA 0.843 5.193 4.350 0.000 0.000 0.276 6 T C -0.117 174.590 174.700 0.011 0.000 0.974 6 T CA -0.903 61.203 62.100 0.010 0.000 0.966 6 T CB 1.234 70.108 68.868 0.009 0.000 1.072 6 T HN 0.638 nan 8.240 nan 0.000 0.538 7 I N -0.541 120.037 120.570 0.014 0.000 2.785 7 I HA 0.418 4.588 4.170 0.000 0.000 0.293 7 I C -1.535 174.592 176.117 0.017 0.000 1.446 7 I CA -0.483 60.826 61.300 0.014 0.000 1.028 7 I CB 2.188 40.198 38.000 0.016 0.000 1.349 7 I HN 0.767 nan 8.210 nan 0.000 0.438 8 T N 5.843 120.405 114.554 0.013 0.000 2.824 8 T HA 0.659 5.009 4.350 0.000 0.000 0.280 8 T C -0.989 173.718 174.700 0.012 0.000 0.995 8 T CA -0.421 61.687 62.100 0.014 0.000 1.009 8 T CB 1.812 70.684 68.868 0.007 0.000 0.955 8 T HN 0.320 nan 8.240 nan 0.000 0.452 9 V N 3.609 123.534 119.914 0.018 0.000 2.709 9 V HA 0.600 4.720 4.120 0.000 0.000 0.308 9 V C -0.899 175.200 176.094 0.009 0.000 1.062 9 V CA -0.641 61.667 62.300 0.013 0.000 0.901 9 V CB 2.358 34.195 31.823 0.023 0.000 1.003 9 V HN 0.711 nan 8.190 nan 0.000 0.425 10 V N 4.143 124.053 119.914 -0.007 0.000 2.483 10 V HA 1.007 5.127 4.120 0.000 0.000 0.297 10 V C 0.411 176.492 176.094 -0.023 0.000 1.027 10 V CA 0.456 62.746 62.300 -0.016 0.000 0.855 10 V CB 1.088 32.895 31.823 -0.028 0.000 0.995 10 V HN 1.141 nan 8.190 nan 0.000 0.424 11 G N 4.322 113.111 108.800 -0.019 0.000 2.435 11 G HA2 0.406 4.366 3.960 0.000 0.000 0.296 11 G HA3 0.406 4.366 3.960 0.000 0.000 0.296 11 G C -1.827 173.065 174.900 -0.013 0.000 1.240 11 G CA -0.812 44.271 45.100 -0.028 0.000 0.872 11 G HN 0.576 nan 8.290 nan 0.000 0.480 12 N N -0.266 118.426 118.700 -0.014 0.000 2.314 12 N HA 0.578 5.318 4.740 0.000 0.000 0.304 12 N C -0.279 175.247 175.510 0.028 0.000 1.073 12 N CA -0.722 52.331 53.050 0.004 0.000 0.822 12 N CB 2.294 40.788 38.487 0.011 0.000 1.280 12 N HN 0.428 nan 8.380 nan 0.000 0.489 13 L N 1.446 122.685 121.223 0.026 0.000 2.513 13 L HA 0.053 4.393 4.340 0.000 0.000 0.272 13 L C 1.708 178.625 176.870 0.078 0.000 1.187 13 L CA 0.018 54.895 54.840 0.061 0.000 0.895 13 L CB 0.090 42.153 42.059 0.006 0.000 1.147 13 L HN 0.856 nan 8.230 nan 0.000 0.483 14 T N -0.211 114.417 114.554 0.124 0.000 2.962 14 T HA 0.145 4.495 4.350 0.000 0.000 0.270 14 T C 0.648 175.401 174.700 0.088 0.000 1.088 14 T CA 0.668 62.846 62.100 0.131 0.000 1.127 14 T CB 0.198 69.175 68.868 0.182 0.000 0.883 14 T HN 0.703 nan 8.240 nan 0.000 0.493 15 A N 0.338 123.206 122.820 0.080 0.000 2.568 15 A HA 0.597 4.917 4.320 0.000 0.000 0.291 15 A C -1.593 176.021 177.584 0.049 0.000 1.159 15 A CA -0.970 51.100 52.037 0.055 0.000 0.679 15 A CB 0.548 19.578 19.000 0.050 0.000 1.285 15 A HN 0.187 nan 8.150 nan 0.000 0.428 16 D N 1.444 121.863 120.400 0.032 0.000 2.423 16 D HA 0.402 5.042 4.640 0.000 0.000 0.238 16 D C -2.352 173.971 176.300 0.039 0.000 1.142 16 D CA -0.310 53.701 54.000 0.019 0.000 0.884 16 D CB 0.082 40.888 40.800 0.011 0.000 1.199 16 D HN 0.148 nan 8.370 nan 0.000 0.438 17 P HA 0.076 nan 4.420 nan 0.000 0.267 17 P C -0.542 176.784 177.300 0.044 0.000 1.209 17 P CA 0.055 63.203 63.100 0.080 0.000 0.763 17 P CB 0.385 32.098 31.700 0.022 0.000 0.816 18 E N 2.157 122.381 120.200 0.040 0.000 2.070 18 E HA 0.176 4.526 4.350 0.000 0.000 0.282 18 E C -0.432 176.130 176.600 -0.064 0.000 1.104 18 E CA -0.553 55.839 56.400 -0.014 0.000 0.876 18 E CB 0.182 29.864 29.700 -0.031 0.000 1.055 18 E HN 0.293 nan 8.360 nan 0.000 0.401 19 L N 4.450 125.632 121.223 -0.068 0.000 2.275 19 L HA 0.384 4.724 4.340 0.000 0.000 0.288 19 L C -0.643 176.133 176.870 -0.157 0.000 1.046 19 L CA 0.128 54.880 54.840 -0.147 0.000 0.805 19 L CB 0.547 42.541 42.059 -0.108 0.000 1.193 19 L HN 0.394 nan 8.230 nan 0.000 0.426 20 R N 3.698 124.021 120.500 -0.296 0.000 2.888 20 R HA 0.627 4.967 4.340 0.000 0.000 0.264 20 R C -1.591 174.441 176.300 -0.445 0.000 1.045 20 R CA -0.643 55.336 56.100 -0.201 0.000 0.962 20 R CB 1.774 31.994 30.300 -0.134 0.000 1.210 20 R HN 0.439 nan 8.270 nan 0.000 0.479 21 F N 0.636 120.565 119.950 -0.036 0.000 2.460 21 F HA 0.248 4.775 4.527 0.000 0.000 0.341 21 F C 0.615 176.417 175.800 0.004 0.000 1.130 21 F CA -0.703 57.291 58.000 -0.010 0.000 0.962 21 F CB 1.936 40.938 39.000 0.003 0.000 1.171 21 F HN 0.484 nan 8.300 nan 0.000 0.436 22 T N 0.787 115.423 114.554 0.137 0.000 2.795 22 T HA 0.084 4.434 4.350 0.000 0.000 0.314 22 T C -1.452 173.331 174.700 0.138 0.000 1.069 22 T CA -1.179 60.998 62.100 0.128 0.000 1.071 22 T CB 0.539 69.501 68.868 0.156 0.000 0.988 22 T HN 0.373 nan 8.240 nan 0.000 0.543 23 P HA -0.139 nan 4.420 nan 0.000 0.217 23 P C 1.673 179.022 177.300 0.082 0.000 1.151 23 P CA 1.184 64.331 63.100 0.079 0.000 0.849 23 P CB -0.317 31.418 31.700 0.059 0.000 0.787 24 S N -0.851 114.905 115.700 0.094 0.000 2.420 24 S HA -0.047 4.423 4.470 0.000 0.000 0.237 24 S C 1.882 176.546 174.600 0.108 0.000 1.023 24 S CA 1.682 59.937 58.200 0.092 0.000 0.991 24 S CB -1.061 62.200 63.200 0.102 0.000 0.792 24 S HN 0.494 nan 8.310 nan 0.000 0.488 25 G N 0.514 109.404 108.800 0.149 0.000 2.179 25 G HA2 -0.102 3.858 3.960 0.000 0.000 0.220 25 G HA3 -0.102 3.858 3.960 0.000 0.000 0.220 25 G C 0.126 175.206 174.900 0.301 0.000 0.990 25 G CA -0.049 45.161 45.100 0.184 0.000 0.646 25 G HN 0.924 nan 8.290 nan 0.000 0.517 26 A N 0.147 123.119 122.820 0.254 0.000 2.351 26 A HA 0.862 5.182 4.320 0.000 0.000 0.257 26 A C 0.772 178.433 177.584 0.128 0.000 1.087 26 A CA 0.985 53.166 52.037 0.239 0.000 0.798 26 A CB 0.699 19.854 19.000 0.258 0.000 1.033 26 A HN 2.051 nan 8.150 nan 0.000 0.488 27 A N 0.996 123.782 122.820 -0.056 0.000 2.306 27 A HA 0.646 4.966 4.320 0.000 0.000 0.314 27 A C -0.445 176.893 177.584 -0.409 0.000 1.164 27 A CA -0.410 51.290 52.037 -0.563 0.000 0.822 27 A CB 0.644 19.298 19.000 -0.577 0.000 1.130 27 A HN 1.296 nan 8.150 nan 0.000 0.496 28 V N 0.496 120.042 119.914 -0.614 0.000 2.709 28 V HA 0.744 4.864 4.120 0.000 0.000 0.308 28 V C 0.128 175.911 176.094 -0.518 0.000 1.062 28 V CA -0.472 61.365 62.300 -0.771 0.000 0.901 28 V CB 1.553 32.738 31.823 -1.064 0.000 1.003 28 V HN 1.283 nan 8.190 nan 0.000 0.425 29 A N 3.330 125.908 122.820 -0.404 0.000 2.287 29 A HA 0.825 5.145 4.320 0.000 0.000 0.317 29 A C -0.494 176.972 177.584 -0.198 0.000 1.220 29 A CA -0.549 51.390 52.037 -0.163 0.000 0.835 29 A CB 0.361 19.394 19.000 0.055 0.000 1.180 29 A HN 0.881 nan 8.150 nan 0.000 0.500 30 N N 1.220 119.822 118.700 -0.163 0.000 2.400 30 N HA 0.780 5.520 4.740 0.000 0.000 0.288 30 N C -0.964 174.521 175.510 -0.042 0.000 1.024 30 N CA -0.161 52.747 53.050 -0.237 0.000 0.894 30 N CB 1.459 39.829 38.487 -0.196 0.000 1.173 30 N HN 0.615 nan 8.380 nan 0.000 0.487 31 F N -1.804 118.113 119.950 -0.055 0.000 2.665 31 F HA 0.631 5.158 4.527 -0.000 0.000 0.308 31 F C -0.599 175.202 175.800 0.002 0.000 1.112 31 F CA -1.153 56.832 58.000 -0.024 0.000 0.972 31 F CB 1.293 40.277 39.000 -0.027 0.000 1.295 31 F HN 0.246 nan 8.300 nan 0.000 0.440 32 T N 1.310 116.004 114.554 0.234 0.000 2.829 32 T HA 0.721 5.071 4.350 0.000 0.000 0.280 32 T C -1.202 173.643 174.700 0.242 0.000 0.999 32 T CA -0.566 61.643 62.100 0.183 0.000 0.983 32 T CB 1.480 70.430 68.868 0.136 0.000 0.968 32 T HN 0.716 nan 8.240 nan 0.000 0.446 33 V N 3.368 123.403 119.914 0.202 0.000 2.567 33 V HA 0.714 4.834 4.120 0.000 0.000 0.289 33 V C 0.619 176.723 176.094 0.017 0.000 1.049 33 V CA -0.678 61.698 62.300 0.127 0.000 0.969 33 V CB 1.195 33.087 31.823 0.115 0.000 0.995 33 V HN 1.174 nan 8.190 nan 0.000 0.471 34 A N 3.450 126.222 122.820 -0.079 0.000 2.328 34 A HA 0.590 4.910 4.320 0.000 0.000 0.318 34 A C 0.068 177.507 177.584 -0.243 0.000 1.347 34 A CA -0.300 51.532 52.037 -0.341 0.000 0.842 34 A CB 0.878 19.666 19.000 -0.352 0.000 1.148 34 A HN 0.706 nan 8.150 nan 0.000 0.499 35 S N 1.933 117.491 115.700 -0.236 0.000 2.499 35 S HA 0.532 5.002 4.470 0.000 0.000 0.275 35 S C 0.043 174.544 174.600 -0.165 0.000 1.257 35 S CA 0.194 58.307 58.200 -0.145 0.000 1.050 35 S CB 0.132 63.275 63.200 -0.096 0.000 0.937 35 S HN 0.648 nan 8.310 nan 0.000 0.490 36 T N 6.908 121.401 114.554 -0.102 0.000 2.881 36 T HA 0.521 4.871 4.350 0.000 0.000 0.291 36 T C -2.636 172.043 174.700 -0.035 0.000 0.990 36 T CA -0.879 61.172 62.100 -0.081 0.000 0.976 36 T CB 1.475 70.300 68.868 -0.071 0.000 0.970 36 T HN 0.482 nan 8.240 nan 0.000 0.438 37 P HA 0.731 nan 4.420 nan 0.000 0.276 37 P C -0.103 177.197 177.300 -0.000 0.000 1.230 37 P CA -0.336 62.759 63.100 -0.008 0.000 0.776 37 P CB 0.564 32.260 31.700 -0.006 0.000 0.888 51 E N 0.021 120.246 120.200 0.041 0.000 2.966 51 E HA 0.367 4.717 4.350 0.000 0.000 0.254 51 E C 0.672 177.294 176.600 0.037 0.000 0.923 51 E CA 1.037 57.475 56.400 0.064 0.000 0.960 51 E CB 0.288 30.024 29.700 0.061 0.000 0.901 51 E HN 0.931 nan 8.360 nan 0.000 0.525 52 A N 4.157 126.999 122.820 0.038 0.000 2.256 52 A HA 0.561 4.881 4.320 0.000 0.000 0.318 52 A C -0.963 176.538 177.584 -0.138 0.000 1.103 52 A CA -0.768 51.184 52.037 -0.142 0.000 0.860 52 A CB 0.763 19.509 19.000 -0.423 0.000 1.182 52 A HN 0.608 nan 8.150 nan 0.000 0.501 53 L N 0.996 122.069 121.223 -0.250 0.000 2.262 53 L HA 0.627 4.967 4.340 0.000 0.000 0.288 53 L C -1.541 175.164 176.870 -0.275 0.000 1.035 53 L CA -0.243 54.516 54.840 -0.135 0.000 0.820 53 L CB -0.227 41.790 42.059 -0.070 0.000 1.204 53 L HN 0.452 nan 8.230 nan 0.000 0.424 54 F N 5.842 125.807 119.950 0.024 0.000 2.420 54 F HA 0.583 5.110 4.527 0.000 0.000 0.342 54 F C -0.133 175.680 175.800 0.022 0.000 1.113 54 F CA -0.460 57.556 58.000 0.026 0.000 1.059 54 F CB 1.247 40.260 39.000 0.023 0.000 1.128 54 F HN 0.225 nan 8.300 nan 0.000 0.475 55 L N 4.301 125.626 121.223 0.169 0.000 2.441 55 L HA 0.440 4.780 4.340 0.000 0.000 0.270 55 L C -0.300 176.611 176.870 0.068 0.000 0.973 55 L CA -0.825 54.075 54.840 0.099 0.000 0.842 55 L CB 1.795 43.889 42.059 0.059 0.000 1.239 55 L HN 0.558 nan 8.230 nan 0.000 0.406 56 R N 1.948 122.468 120.500 0.034 0.000 2.484 56 R HA 0.215 4.555 4.340 0.000 0.000 0.293 56 R C -0.901 175.326 176.300 -0.122 0.000 1.023 56 R CA -0.031 56.045 56.100 -0.040 0.000 1.037 56 R CB 0.247 30.524 30.300 -0.037 0.000 0.951 56 R HN 0.515 nan 8.270 nan 0.000 0.418 57 C N 3.550 122.667 119.300 -0.304 0.000 2.507 57 C HA 0.446 4.906 4.460 0.000 0.000 0.319 57 C C -0.193 174.343 174.990 -0.758 0.000 1.208 57 C CA -1.267 57.453 59.018 -0.496 0.000 1.619 57 C CB 1.271 28.657 27.740 -0.590 0.000 2.230 57 C HN 0.851 nan 8.230 nan 0.000 0.492 58 N N 2.139 120.577 118.700 -0.436 0.000 2.284 58 N HA 0.698 5.439 4.740 0.000 0.000 0.300 58 N C -1.452 173.952 175.510 -0.176 0.000 1.047 58 N CA -0.348 52.469 53.050 -0.389 0.000 0.821 58 N CB 2.377 40.731 38.487 -0.222 0.000 1.337 58 N HN 0.811 nan 8.380 nan 0.000 0.482 59 I N 0.445 120.906 120.570 -0.181 0.000 2.740 59 I HA 0.600 4.770 4.170 0.000 0.000 0.303 59 I C -1.432 174.629 176.117 -0.095 0.000 1.044 59 I CA -0.868 60.477 61.300 0.074 0.000 1.064 59 I CB 1.640 39.760 38.000 0.200 0.000 1.249 59 I HN 0.541 nan 8.210 nan 0.000 0.433 60 W N 5.795 127.089 121.300 -0.010 0.000 2.820 60 W HA 0.757 5.417 4.660 -0.000 0.000 0.350 60 W C 0.299 176.807 176.519 -0.019 0.000 1.116 60 W CA -0.177 57.150 57.345 -0.030 0.000 1.146 60 W CB 0.823 30.264 29.460 -0.033 0.000 1.433 60 W HN 0.597 nan 8.180 nan 0.000 0.561 61 R N -0.233 120.400 120.500 0.223 0.000 4.067 61 R HA -0.244 4.096 4.340 0.000 0.000 0.302 61 R C 1.302 177.653 176.300 0.084 0.000 0.241 61 R CA 1.330 57.517 56.100 0.145 0.000 1.020 61 R CB -1.120 29.271 30.300 0.151 0.000 1.057 61 R HN 0.587 nan 8.270 nan 0.000 0.533 62 E N 0.836 121.087 120.200 0.085 0.000 2.112 62 E HA -0.029 4.321 4.350 0.000 0.000 0.190 62 E C 2.020 178.651 176.600 0.052 0.000 0.979 62 E CA 1.298 57.739 56.400 0.069 0.000 0.814 62 E CB -0.202 29.537 29.700 0.064 0.000 0.762 62 E HN 0.564 nan 8.360 nan 0.000 0.460 63 A N 1.988 124.843 122.820 0.058 0.000 1.978 63 A HA -0.102 4.218 4.320 0.000 0.000 0.220 63 A C 2.454 180.063 177.584 0.042 0.000 1.170 63 A CA 1.887 53.955 52.037 0.052 0.000 0.636 63 A CB -0.537 18.506 19.000 0.072 0.000 0.810 63 A HN 0.270 nan 8.150 nan 0.000 0.448 64 A N -0.234 122.606 122.820 0.034 0.000 1.877 64 A HA -0.181 4.139 4.320 0.000 0.000 0.216 64 A C 1.961 179.527 177.584 -0.031 0.000 1.186 64 A CA 1.617 53.647 52.037 -0.010 0.000 0.620 64 A CB -0.506 18.431 19.000 -0.106 0.000 0.822 64 A HN 0.630 nan 8.150 nan 0.000 0.443 65 E N -0.185 120.002 120.200 -0.021 0.000 2.051 65 E HA -0.199 4.151 4.350 0.000 0.000 0.192 65 E C 1.892 178.498 176.600 0.010 0.000 0.991 65 E CA 1.110 57.514 56.400 0.007 0.000 0.799 65 E CB -0.275 29.462 29.700 0.061 0.000 0.748 65 E HN 0.541 nan 8.360 nan 0.000 0.449 66 N N 0.731 119.438 118.700 0.012 0.000 2.021 66 N HA -0.184 4.556 4.740 0.000 0.000 0.198 66 N C 1.959 177.456 175.510 -0.023 0.000 1.041 66 N CA 1.124 54.174 53.050 0.001 0.000 0.862 66 N CB -0.796 37.695 38.487 0.006 0.000 1.048 66 N HN -0.013 nan 8.380 nan 0.000 0.427 67 V N 1.279 121.172 119.914 -0.035 0.000 2.282 67 V HA -0.272 3.848 4.120 0.000 0.000 0.249 67 V C 2.348 178.392 176.094 -0.082 0.000 1.057 67 V CA 2.029 64.276 62.300 -0.089 0.000 1.032 67 V CB -1.058 30.702 31.823 -0.106 0.000 0.645 67 V HN 0.403 nan 8.190 nan 0.000 0.447 68 A N -1.077 121.716 122.820 -0.044 0.000 1.877 68 A HA -0.230 4.090 4.320 0.000 0.000 0.216 68 A C 2.288 179.859 177.584 -0.023 0.000 1.186 68 A CA 1.764 53.782 52.037 -0.030 0.000 0.620 68 A CB -0.495 18.497 19.000 -0.014 0.000 0.822 68 A HN 0.517 nan 8.150 nan 0.000 0.443 69 E N 0.046 120.238 120.200 -0.013 0.000 2.077 69 E HA -0.119 4.231 4.350 0.000 0.000 0.193 69 E C 2.279 178.867 176.600 -0.020 0.000 0.989 69 E CA 1.596 57.991 56.400 -0.008 0.000 0.800 69 E CB -0.083 29.618 29.700 0.002 0.000 0.746 69 E HN 0.604 nan 8.360 nan 0.000 0.452 70 S N -0.084 115.596 115.700 -0.035 0.000 2.387 70 S HA 0.112 4.582 4.470 0.000 0.000 0.221 70 S C 1.210 175.776 174.600 -0.056 0.000 1.041 70 S CA 0.183 58.358 58.200 -0.042 0.000 0.959 70 S CB 0.286 63.457 63.200 -0.047 0.000 0.843 70 S HN 0.058 nan 8.310 nan 0.000 0.488 71 L N 0.713 121.886 121.223 -0.084 0.000 2.352 71 L HA 0.641 4.981 4.340 0.000 0.000 0.269 71 L C 0.225 177.046 176.870 -0.081 0.000 1.034 71 L CA -0.386 54.392 54.840 -0.104 0.000 0.806 71 L CB 1.754 43.701 42.059 -0.187 0.000 1.244 71 L HN 0.090 nan 8.230 nan 0.000 0.447 72 T N -0.228 114.286 114.554 -0.067 0.000 2.754 72 T HA 0.307 4.657 4.350 0.000 0.000 0.296 72 T C -0.696 173.988 174.700 -0.027 0.000 1.205 72 T CA -0.752 61.325 62.100 -0.038 0.000 1.009 72 T CB 1.684 70.538 68.868 -0.023 0.000 1.368 72 T HN 0.613 nan 8.240 nan 0.000 0.509 73 R N 0.009 120.505 120.500 -0.006 0.000 2.640 73 R HA 0.364 4.704 4.340 0.000 0.000 0.270 73 R C 1.422 177.726 176.300 0.006 0.000 1.024 73 R CA 1.775 57.879 56.100 0.008 0.000 1.085 73 R CB -0.385 29.925 30.300 0.016 0.000 0.963 73 R HN 1.096 nan 8.270 nan 0.000 0.426 74 G N 2.005 110.815 108.800 0.015 0.000 2.257 74 G HA2 -0.326 3.634 3.960 0.000 0.000 0.267 74 G HA3 -0.326 3.634 3.960 0.000 0.000 0.267 74 G C 0.097 175.000 174.900 0.005 0.000 0.984 74 G CA 0.573 45.682 45.100 0.015 0.000 0.626 74 G HN 0.638 nan 8.290 nan 0.000 0.540 75 S N 0.938 116.631 115.700 -0.012 0.000 2.546 75 S HA 0.283 4.753 4.470 0.000 0.000 0.290 75 S C 0.886 175.472 174.600 -0.023 0.000 1.262 75 S CA -0.219 57.967 58.200 -0.024 0.000 1.083 75 S CB 0.624 63.790 63.200 -0.056 0.000 0.859 75 S HN 0.553 nan 8.310 nan 0.000 0.495 76 R N 2.641 123.138 120.500 -0.005 0.000 2.489 76 R HA 0.320 4.660 4.340 0.000 0.000 0.287 76 R C -0.213 176.066 176.300 -0.035 0.000 1.053 76 R CA -0.093 56.004 56.100 -0.006 0.000 1.036 76 R CB 0.168 30.481 30.300 0.022 0.000 0.966 76 R HN 0.510 nan 8.270 nan 0.000 0.432 77 V N 1.877 121.768 119.914 -0.039 0.000 3.159 77 V HA 0.620 4.740 4.120 0.000 0.000 0.308 77 V C -0.542 175.534 176.094 -0.031 0.000 1.190 77 V CA -1.111 61.159 62.300 -0.050 0.000 1.037 77 V CB 2.166 33.940 31.823 -0.081 0.000 1.060 77 V HN 0.634 nan 8.190 nan 0.000 0.437 78 I N 1.601 122.155 120.570 -0.027 0.000 2.433 78 I HA 0.724 4.894 4.170 0.000 0.000 0.292 78 I C -1.014 175.113 176.117 0.016 0.000 1.001 78 I CA -0.968 60.327 61.300 -0.009 0.000 1.119 78 I CB 2.072 40.062 38.000 -0.017 0.000 1.289 78 I HN 0.456 nan 8.210 nan 0.000 0.438 79 V N 4.325 124.263 119.914 0.039 0.000 2.569 79 V HA 0.369 4.489 4.120 0.000 0.000 0.301 79 V C -0.244 175.885 176.094 0.057 0.000 1.044 79 V CA -0.448 61.897 62.300 0.074 0.000 0.874 79 V CB 2.032 33.940 31.823 0.142 0.000 1.002 79 V HN 0.771 nan 8.190 nan 0.000 0.424 80 T N 3.205 117.790 114.554 0.052 0.000 2.855 80 T HA 0.891 5.241 4.350 0.000 0.000 0.281 80 T C 0.077 174.805 174.700 0.048 0.000 1.007 80 T CA 0.492 62.616 62.100 0.040 0.000 1.009 80 T CB 1.428 70.313 68.868 0.027 0.000 0.983 80 T HN 1.246 nan 8.240 nan 0.000 0.455 81 G N 2.980 111.803 108.800 0.038 0.000 2.340 81 G HA2 0.469 4.429 3.960 0.000 0.000 0.299 81 G HA3 0.469 4.429 3.960 0.000 0.000 0.299 81 G C -1.812 173.102 174.900 0.024 0.000 1.291 81 G CA -0.958 44.163 45.100 0.036 0.000 0.841 81 G HN 0.741 nan 8.290 nan 0.000 0.500 82 R N -0.576 119.936 120.500 0.019 0.000 2.474 82 R HA 0.593 4.933 4.340 0.000 0.000 0.295 82 R C -0.266 176.041 176.300 0.011 0.000 0.980 82 R CA -0.592 55.515 56.100 0.011 0.000 0.934 82 R CB 1.734 32.036 30.300 0.003 0.000 1.101 82 R HN 0.331 nan 8.270 nan 0.000 0.469 83 L N 2.945 124.174 121.223 0.010 0.000 2.313 83 L HA 0.223 4.563 4.340 0.000 0.000 0.282 83 L C 0.302 177.175 176.870 0.006 0.000 1.092 83 L CA 0.171 55.017 54.840 0.010 0.000 0.831 83 L CB 0.508 42.575 42.059 0.012 0.000 1.159 83 L HN 0.392 nan 8.230 nan 0.000 0.442 84 K N 4.726 125.130 120.400 0.006 0.000 2.389 84 K HA 0.273 4.593 4.320 0.000 0.000 0.261 84 K C -0.663 175.940 176.600 0.004 0.000 1.014 84 K CA -0.678 55.610 56.287 0.001 0.000 0.920 84 K CB 1.099 33.598 32.500 -0.002 0.000 1.149 84 K HN 0.588 nan 8.250 nan 0.000 0.444 85 Q N 2.985 122.790 119.800 0.008 0.000 2.193 85 Q HA 0.486 4.826 4.340 0.000 0.000 0.246 85 Q C -1.170 174.836 176.000 0.011 0.000 0.959 85 Q CA -0.695 55.117 55.803 0.016 0.000 0.904 85 Q CB 1.787 30.542 28.738 0.028 0.000 1.238 85 Q HN 0.413 nan 8.270 nan 0.000 0.469 86 R N 0.584 121.096 120.500 0.020 0.000 2.508 86 R HA 0.480 4.820 4.340 0.000 0.000 0.283 86 R C -1.496 174.855 176.300 0.086 0.000 1.120 86 R CA -0.058 56.048 56.100 0.009 0.000 0.958 86 R CB 2.151 32.413 30.300 -0.063 0.000 1.215 86 R HN 0.930 nan 8.270 nan 0.000 0.427 87 S N 3.437 119.216 115.700 0.132 0.000 2.654 87 S HA 0.858 5.328 4.470 0.000 0.000 0.283 87 S C -0.865 173.989 174.600 0.423 0.000 1.180 87 S CA -0.583 57.773 58.200 0.260 0.000 1.021 87 S CB 1.043 64.325 63.200 0.137 0.000 1.018 87 S HN 0.483 nan 8.310 nan 0.000 0.532 88 F N -3.204 116.746 119.950 0.001 0.000 2.944 88 F HA 0.679 5.206 4.527 -0.000 0.000 0.324 88 F C -0.803 174.997 175.800 -0.000 0.000 1.151 88 F CA -0.623 57.377 58.000 0.000 0.000 0.883 88 F CB 0.088 39.088 39.000 0.000 0.000 1.341 88 F HN 0.991 nan 8.300 nan 0.000 0.456 89 E N -0.869 119.272 120.200 -0.098 0.000 7.484 89 E HA 0.378 4.728 4.350 0.000 0.000 0.215 89 E C -0.424 176.108 176.600 -0.114 0.000 0.881 89 E CA 0.666 56.935 56.400 -0.217 0.000 1.649 89 E CB -2.022 27.366 29.700 -0.520 0.000 0.898 89 E HN 1.755 nan 8.360 nan 0.000 0.264 90 T N -1.488 113.034 114.554 -0.053 0.000 3.345 90 T HA 0.372 4.722 4.350 0.000 0.000 0.273 90 T C 2.033 176.722 174.700 -0.018 0.000 0.853 90 T CA 1.272 63.351 62.100 -0.034 0.000 0.812 90 T CB 0.232 69.090 68.868 -0.018 0.000 1.246 90 T HN 1.534 nan 8.240 nan 0.000 0.737 91 R N 1.223 121.719 120.500 -0.007 0.000 2.280 91 R HA 0.691 5.031 4.340 0.000 0.000 0.195 91 R C 0.662 176.960 176.300 -0.005 0.000 0.935 91 R CA 1.353 57.453 56.100 -0.000 0.000 1.033 91 R CB -0.544 29.763 30.300 0.012 0.000 0.964 91 R HN 0.623 nan 8.270 nan 0.000 0.489 92 E N -0.775 119.415 120.200 -0.016 0.000 2.466 92 E HA 0.502 4.852 4.350 0.000 0.000 0.308 92 E C 0.257 176.826 176.600 -0.052 0.000 0.933 92 E CA -0.310 56.077 56.400 -0.022 0.000 0.800 92 E CB -0.164 29.534 29.700 -0.004 0.000 1.434 92 E HN 1.762 nan 8.360 nan 0.000 0.389 93 G N 2.042 110.809 108.800 -0.055 0.000 3.177 93 G HA2 0.044 4.004 3.960 0.000 0.000 0.682 93 G HA3 0.044 4.004 3.960 0.000 0.000 0.682 93 G C -0.201 174.630 174.900 -0.115 0.000 1.002 93 G CA 0.200 45.252 45.100 -0.080 0.000 0.910 93 G HN 0.845 nan 8.290 nan 0.000 0.538 94 E N 1.918 122.058 120.200 -0.100 0.000 2.250 94 E HA 0.714 5.064 4.350 0.000 0.000 0.265 94 E C 0.413 176.934 176.600 -0.131 0.000 1.033 94 E CA -0.682 55.655 56.400 -0.106 0.000 0.888 94 E CB 0.619 30.281 29.700 -0.065 0.000 1.151 94 E HN 0.622 nan 8.360 nan 0.000 0.412 95 K N 0.579 120.903 120.400 -0.126 0.000 3.585 95 K HA -0.231 4.089 4.320 0.000 0.000 0.275 95 K C -0.708 175.807 176.600 -0.142 0.000 1.026 95 K CA 0.398 56.624 56.287 -0.102 0.000 0.800 95 K CB -1.460 31.003 32.500 -0.062 0.000 1.401 95 K HN 0.594 nan 8.250 nan 0.000 0.453 96 R N 0.259 120.616 120.500 -0.238 0.000 2.670 96 R HA 0.514 4.854 4.340 0.000 0.000 0.289 96 R C -0.713 175.534 176.300 -0.089 0.000 0.965 96 R CA -0.437 55.480 56.100 -0.305 0.000 0.899 96 R CB 2.087 31.924 30.300 -0.772 0.000 1.173 96 R HN 0.260 nan 8.270 nan 0.000 0.456 97 T N 1.595 116.201 114.554 0.087 0.000 2.916 97 T HA 0.633 4.983 4.350 0.000 0.000 0.292 97 T C -1.524 173.343 174.700 0.279 0.000 1.064 97 T CA -0.504 61.723 62.100 0.211 0.000 1.011 97 T CB 1.479 70.408 68.868 0.103 0.000 1.152 97 T HN 0.241 nan 8.240 nan 0.000 0.510 98 V N 2.946 122.977 119.914 0.196 0.000 2.569 98 V HA 0.708 4.828 4.120 0.000 0.000 0.301 98 V C -0.863 175.261 176.094 0.050 0.000 1.044 98 V CA -0.668 61.692 62.300 0.100 0.000 0.874 98 V CB 1.683 33.498 31.823 -0.013 0.000 1.002 98 V HN 0.758 nan 8.190 nan 0.000 0.424 99 V N 4.555 124.493 119.914 0.040 0.000 2.841 99 V HA 0.763 4.883 4.120 0.000 0.000 0.310 99 V C -0.566 175.537 176.094 0.017 0.000 1.090 99 V CA -0.495 61.822 62.300 0.029 0.000 0.930 99 V CB 2.294 34.140 31.823 0.039 0.000 1.014 99 V HN 1.091 nan 8.190 nan 0.000 0.425 100 E N 2.427 122.631 120.200 0.007 0.000 2.447 100 E HA 0.762 5.112 4.350 0.000 0.000 0.279 100 E C -2.054 174.543 176.600 -0.005 0.000 1.053 100 E CA -0.932 55.464 56.400 -0.007 0.000 0.840 100 E CB 2.424 32.111 29.700 -0.022 0.000 1.409 100 E HN 0.249 nan 8.360 nan 0.000 0.461 101 V N 0.609 120.510 119.914 -0.022 0.000 2.448 101 V HA 0.298 4.418 4.120 0.000 0.000 0.295 101 V C -0.512 175.578 176.094 -0.006 0.000 1.025 101 V CA -0.774 61.522 62.300 -0.006 0.000 0.859 101 V CB 1.330 33.156 31.823 0.005 0.000 0.988 101 V HN 0.622 nan 8.190 nan 0.000 0.431 102 E N 3.161 123.376 120.200 0.025 0.000 2.001 102 E HA 0.316 4.666 4.350 0.000 0.000 0.279 102 E C -0.664 175.974 176.600 0.064 0.000 1.045 102 E CA -0.363 56.073 56.400 0.060 0.000 0.833 102 E CB 1.579 31.305 29.700 0.044 0.000 1.077 102 E HN 0.545 nan 8.360 nan 0.000 0.397 103 V N 4.159 124.124 119.914 0.085 0.000 2.585 103 V HA -0.074 4.046 4.120 0.000 0.000 0.296 103 V C 0.967 177.123 176.094 0.103 0.000 1.035 103 V CA 0.384 62.747 62.300 0.106 0.000 1.084 103 V CB 0.856 32.783 31.823 0.173 0.000 0.953 103 V HN 0.714 nan 8.190 nan 0.000 0.483 104 D N 1.773 122.219 120.400 0.077 0.000 2.338 104 D HA 0.098 4.738 4.640 0.000 0.000 0.224 104 D C 0.453 176.791 176.300 0.063 0.000 0.967 104 D CA 0.728 54.765 54.000 0.061 0.000 0.896 104 D CB 0.719 41.543 40.800 0.039 0.000 1.028 104 D HN 0.625 nan 8.370 nan 0.000 0.493 105 E N 0.320 120.557 120.200 0.063 0.000 2.314 105 E HA 0.503 4.853 4.350 0.000 0.000 0.272 105 E C -0.737 175.900 176.600 0.062 0.000 0.884 105 E CA -0.570 55.863 56.400 0.054 0.000 0.753 105 E CB 3.213 32.932 29.700 0.033 0.000 1.213 105 E HN 0.040 nan 8.360 nan 0.000 0.432 106 I N -0.140 120.459 120.570 0.049 0.000 2.730 106 I HA 0.777 4.947 4.170 0.000 0.000 0.298 106 I C -0.973 175.134 176.117 -0.016 0.000 1.089 106 I CA -0.491 60.822 61.300 0.022 0.000 1.041 106 I CB 2.165 40.179 38.000 0.022 0.000 1.235 106 I HN 0.585 nan 8.210 nan 0.000 0.423 107 G N 5.274 114.055 108.800 -0.033 0.000 2.718 107 G HA2 0.544 4.504 3.960 0.000 0.000 0.295 107 G HA3 0.544 4.504 3.960 0.000 0.000 0.295 107 G C -3.227 171.640 174.900 -0.055 0.000 1.421 107 G CA -1.052 44.022 45.100 -0.043 0.000 0.902 107 G HN 0.356 nan 8.290 nan 0.000 0.501 108 P HA 0.197 nan 4.420 nan 0.000 0.271 108 P C 0.276 177.548 177.300 -0.046 0.000 1.226 108 P CA 0.143 63.210 63.100 -0.055 0.000 0.765 108 P CB 1.518 33.189 31.700 -0.048 0.000 0.835 109 S N 2.966 118.636 115.700 -0.050 0.000 2.580 109 S HA 0.202 4.672 4.470 0.000 0.000 0.274 109 S C 1.014 175.575 174.600 -0.065 0.000 1.329 109 S CA -0.558 57.603 58.200 -0.065 0.000 1.036 109 S CB -0.148 63.001 63.200 -0.086 0.000 0.919 109 S HN 0.373 nan 8.310 nan 0.000 0.515 110 L N 4.533 125.711 121.223 -0.075 0.000 2.728 110 L HA 0.313 4.653 4.340 0.000 0.000 0.238 110 L C 2.364 179.180 176.870 -0.090 0.000 1.143 110 L CA -0.145 54.660 54.840 -0.059 0.000 0.937 110 L CB -0.225 41.809 42.059 -0.042 0.000 1.225 110 L HN 0.737 nan 8.230 nan 0.000 0.507 111 R N 0.766 121.153 120.500 -0.188 0.000 2.091 111 R HA -0.173 4.167 4.340 0.000 0.000 0.238 111 R C 0.805 176.930 176.300 -0.291 0.000 1.136 111 R CA 1.896 57.788 56.100 -0.348 0.000 0.959 111 R CB 0.004 29.921 30.300 -0.638 0.000 0.856 111 R HN 0.395 nan 8.270 nan 0.000 0.437 112 Y N -1.392 118.900 120.300 -0.012 0.000 2.682 112 Y HA 0.501 5.051 4.550 0.000 0.000 0.251 112 Y C 0.055 175.948 175.900 -0.012 0.000 1.172 112 Y CA -0.675 57.418 58.100 -0.012 0.000 1.186 112 Y CB 1.284 39.737 38.460 -0.012 0.000 1.216 112 Y HN 0.129 nan 8.280 nan 0.000 0.540 113 A N 0.260 123.132 122.820 0.087 0.000 2.609 113 A HA 0.735 5.055 4.320 0.000 0.000 0.291 113 A C -0.305 177.291 177.584 0.020 0.000 1.096 113 A CA -0.599 51.469 52.037 0.051 0.000 0.684 113 A CB 0.920 19.942 19.000 0.038 0.000 1.282 113 A HN 0.062 nan 8.150 nan 0.000 0.412 114 T N -1.439 113.124 114.554 0.015 0.000 2.937 114 T HA 0.903 5.253 4.350 0.000 0.000 0.283 114 T C -0.154 174.545 174.700 -0.001 0.000 1.012 114 T CA -0.205 61.898 62.100 0.004 0.000 0.997 114 T CB 1.760 70.631 68.868 0.006 0.000 1.136 114 T HN 2.277 nan 8.240 nan 0.000 0.551 115 A N 0.718 123.536 122.820 -0.004 0.000 2.513 115 A HA 0.654 4.974 4.320 0.000 0.000 0.296 115 A C -0.869 176.712 177.584 -0.006 0.000 1.052 115 A CA -0.958 51.075 52.037 -0.008 0.000 0.714 115 A CB 1.310 20.302 19.000 -0.013 0.000 1.279 115 A HN 0.752 nan 8.150 nan 0.000 0.397 116 K N 1.912 122.309 120.400 -0.006 0.000 2.231 116 K HA 0.467 4.787 4.320 0.000 0.000 0.275 116 K C -0.579 176.018 176.600 -0.006 0.000 1.105 116 K CA -0.103 56.181 56.287 -0.005 0.000 0.931 116 K CB 0.714 33.212 32.500 -0.003 0.000 1.296 116 K HN 0.501 nan 8.250 nan 0.000 0.446 117 V N 2.473 122.384 119.914 -0.006 0.000 2.555 117 V HA 0.189 4.309 4.120 0.000 0.000 0.286 117 V C 0.745 176.838 176.094 -0.003 0.000 1.044 117 V CA -0.231 62.066 62.300 -0.006 0.000 1.026 117 V CB 0.577 32.396 31.823 -0.006 0.000 0.981 117 V HN 0.853 nan 8.190 nan 0.000 0.480 118 N N 3.929 122.628 118.700 -0.002 0.000 2.432 118 N HA 0.564 5.304 4.740 0.000 0.000 0.292 118 N C 0.043 175.555 175.510 0.002 0.000 1.193 118 N CA -0.790 52.260 53.050 0.000 0.000 0.878 118 N CB 1.457 39.944 38.487 0.001 0.000 1.252 118 N HN 0.686 nan 8.380 nan 0.000 0.520 119 K N -0.088 120.315 120.400 0.004 0.000 3.290 119 K HA 0.811 5.131 4.320 0.000 0.000 0.271 119 K C 0.338 176.943 176.600 0.009 0.000 1.071 119 K CA 0.283 56.574 56.287 0.006 0.000 1.609 119 K CB 0.259 32.763 32.500 0.006 0.000 2.191 119 K HN 0.829 nan 8.250 nan 0.000 0.698 120 A N 0.000 122.826 122.820 0.010 0.000 2.254 120 A HA 0.000 4.320 4.320 0.000 0.000 0.244 120 A CA 0.000 52.045 52.037 0.014 0.000 0.836 120 A CB 0.000 19.010 19.000 0.016 0.000 0.831 120 A HN 0.000 nan 8.150 nan 0.000 0.486