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 2ct6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMVI RVFIASSSGF VAIKKKQQDV VRFLEANKIE FEEVDITMSE DATA SEQUENCE EQRQWMYKNV PPEKKPTQGN PLPPQIFNGD RYCGDYDSFF ESKESNTVFS DATA SEQUENCE FLGLKSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.906 174.900 0.011 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 S N 1.250 116.956 115.700 0.010 0.000 3.232 2 S HA -0.221 4.255 4.470 0.010 0.000 0.706 2 S C -0.776 173.830 174.600 0.010 0.000 0.765 2 S CA -0.065 58.142 58.200 0.010 0.000 1.402 2 S CB 0.828 64.035 63.200 0.012 0.000 1.062 2 S HN -0.111 8.204 8.310 0.009 0.000 0.744 3 S N 3.114 118.820 115.700 0.009 0.000 2.669 3 S HA -0.001 4.475 4.470 0.009 0.000 0.270 3 S C 0.686 175.292 174.600 0.009 0.000 1.225 3 S CA 0.180 58.386 58.200 0.009 0.000 0.991 3 S CB 0.805 64.010 63.200 0.007 0.000 0.987 3 S HN 0.173 8.488 8.310 0.008 0.000 0.552 4 G N 1.346 110.151 108.800 0.009 0.000 2.539 4 G HA2 -0.074 3.890 3.960 0.008 0.000 0.686 4 G HA3 -0.074 3.891 3.960 0.009 0.000 0.686 4 G C -2.166 172.741 174.900 0.011 0.000 1.258 4 G CA -0.835 44.270 45.100 0.009 0.000 0.846 4 G HN 0.487 8.782 8.290 0.009 0.000 0.647 5 S N -0.529 115.177 115.700 0.010 0.000 2.467 5 S HA 0.164 4.642 4.470 0.014 0.000 0.320 5 S C -0.068 174.538 174.600 0.010 0.000 0.940 5 S CA 0.251 58.458 58.200 0.012 0.000 0.896 5 S CB 0.776 63.984 63.200 0.013 0.000 1.172 5 S HN -0.109 8.206 8.310 0.008 0.000 0.450 6 S N 3.543 119.249 115.700 0.010 0.000 2.384 6 S HA 0.147 4.620 4.470 0.005 0.000 0.217 6 S C -0.486 174.119 174.600 0.010 0.000 1.041 6 S CA 0.901 59.105 58.200 0.008 0.000 0.948 6 S CB 0.266 63.469 63.200 0.005 0.000 0.872 6 S HN 0.571 8.888 8.310 0.012 0.000 0.512 7 G N -1.780 107.029 108.800 0.014 0.000 2.368 7 G HA2 -0.065 3.909 3.960 0.023 0.000 0.302 7 G HA3 -0.065 3.905 3.960 0.016 0.000 0.302 7 G C -1.853 173.062 174.900 0.024 0.000 1.329 7 G CA -0.584 44.527 45.100 0.019 0.000 0.935 7 G HN -0.217 8.083 8.290 0.016 0.000 0.590 8 M N -0.148 119.471 119.600 0.032 0.000 2.644 8 M HA 0.279 4.780 4.480 0.036 0.000 0.316 8 M C -1.481 174.844 176.300 0.043 0.000 1.200 8 M CA -0.331 54.993 55.300 0.040 0.000 0.944 8 M CB 2.716 35.346 32.600 0.049 0.000 1.691 8 M HN 0.187 8.498 8.290 0.035 0.000 0.471 9 V N 1.436 121.381 119.914 0.052 0.000 2.671 9 V HA 0.151 4.316 4.120 0.076 0.000 0.292 9 V C -1.309 174.844 176.094 0.098 0.000 1.115 9 V CA -0.695 61.646 62.300 0.068 0.000 0.918 9 V CB 2.936 34.784 31.823 0.042 0.000 1.036 9 V HN 0.346 8.567 8.190 0.052 0.000 0.445 10 I N 7.995 128.648 120.570 0.138 0.000 2.366 10 I HA -0.028 4.183 4.170 0.069 0.000 0.302 10 I C -0.486 175.744 176.117 0.189 0.000 1.194 10 I CA -1.744 59.628 61.300 0.121 0.000 1.667 10 I CB -2.755 35.291 38.000 0.077 0.000 1.501 10 I HN -0.004 8.310 8.210 0.173 0.000 0.776 11 R N 6.250 126.863 120.500 0.189 0.000 2.543 11 R HA -0.174 4.451 4.340 0.265 -0.126 0.348 11 R C -0.559 175.949 176.300 0.347 0.000 0.981 11 R CA 0.545 56.811 56.100 0.277 0.000 1.019 11 R CB -1.389 29.088 30.300 0.295 0.000 0.944 11 R HN 0.065 8.402 8.270 0.152 0.025 0.425 12 V N 5.858 125.972 119.914 0.333 0.000 2.348 12 V HA 0.069 4.324 4.120 0.224 0.000 0.270 12 V C -1.534 174.834 176.094 0.456 0.000 1.037 12 V CA -0.779 61.691 62.300 0.283 0.000 0.872 12 V CB 0.953 32.829 31.823 0.088 0.000 1.002 12 V HN 1.064 9.341 8.190 0.338 0.116 0.464 13 F N 8.578 128.645 119.950 0.194 0.000 2.467 13 F HA 0.152 4.991 4.527 0.158 -0.218 0.362 13 F C 0.340 176.224 175.800 0.140 0.000 1.090 13 F CA -1.115 57.002 58.000 0.195 0.000 1.202 13 F CB 0.341 39.532 39.000 0.318 0.000 1.113 13 F HN -0.386 8.293 8.300 0.632 0.000 0.541 14 I N -2.457 118.235 120.570 0.204 0.000 2.647 14 I HA 0.514 4.781 4.170 0.162 0.000 0.295 14 I C -2.403 173.762 176.117 0.080 0.000 1.078 14 I CA -1.980 59.402 61.300 0.135 0.000 1.048 14 I CB 4.099 42.160 38.000 0.101 0.000 1.239 14 I HN 0.511 8.669 8.210 0.102 0.113 0.421 15 A N 5.495 128.363 122.820 0.081 0.000 2.786 15 A HA 0.490 4.906 4.320 0.024 -0.082 0.346 15 A C -0.639 176.962 177.584 0.028 0.000 1.265 15 A CA -2.057 50.009 52.037 0.048 0.000 0.858 15 A CB -0.304 18.737 19.000 0.068 0.000 1.118 15 A HN 0.134 8.506 8.150 0.095 -0.165 0.482 16 S N 0.651 116.361 115.700 0.017 0.000 2.421 16 S HA -0.411 4.072 4.470 0.020 0.000 0.239 16 S C 0.457 175.059 174.600 0.003 0.000 1.054 16 S CA 2.610 60.817 58.200 0.012 0.000 1.035 16 S CB 0.172 63.374 63.200 0.004 0.000 0.840 16 S HN 0.209 8.526 8.310 0.012 0.000 0.475 17 S N -1.514 114.182 115.700 -0.005 0.000 2.406 17 S HA 0.158 4.617 4.470 -0.018 0.000 0.224 17 S C -1.263 173.320 174.600 -0.028 0.000 1.426 17 S CA -0.811 57.378 58.200 -0.019 0.000 1.179 17 S CB 0.086 63.272 63.200 -0.023 0.000 1.042 17 S HN -0.629 7.650 8.310 -0.005 0.029 0.479 18 S N 5.026 120.704 115.700 -0.038 0.000 2.748 18 S HA 0.098 4.533 4.470 -0.058 0.000 0.241 18 S C 0.636 175.124 174.600 -0.187 0.000 1.064 18 S CA 0.511 58.667 58.200 -0.072 0.000 0.892 18 S CB 0.953 64.141 63.200 -0.019 0.000 0.810 18 S HN 0.225 8.518 8.310 -0.028 0.000 0.555 19 G N 0.540 109.245 108.800 -0.158 0.000 3.435 19 G HA2 -0.234 3.651 3.960 -0.126 0.000 0.197 19 G HA3 -0.234 3.483 3.960 -0.405 0.000 0.197 19 G C -0.912 173.937 174.900 -0.085 0.000 1.497 19 G CA -0.324 44.645 45.100 -0.218 0.000 1.043 19 G HN 0.286 8.532 8.290 -0.073 0.000 0.466 20 F N 3.359 123.310 119.950 0.001 0.000 2.490 20 F HA 0.106 4.625 4.527 -0.013 0.000 0.357 20 F C 0.678 176.466 175.800 -0.020 0.000 1.166 20 F CA -2.159 55.834 58.000 -0.012 0.000 1.116 20 F CB -0.910 38.079 39.000 -0.018 0.000 1.171 20 F HN -0.279 7.790 8.300 -0.385 0.000 0.576 21 V N 7.670 127.679 119.914 0.158 0.000 2.380 21 V HA -0.557 3.601 4.120 0.062 0.000 0.251 21 V C 1.140 177.262 176.094 0.047 0.000 1.063 21 V CA 3.587 65.933 62.300 0.077 0.000 1.055 21 V CB 0.233 32.088 31.823 0.054 0.000 0.657 21 V HN 0.145 8.434 8.190 0.165 0.000 0.455 22 A N -1.408 121.433 122.820 0.035 0.000 1.903 22 A HA -0.298 3.987 4.320 -0.058 0.000 0.219 22 A C 2.270 179.808 177.584 -0.077 0.000 1.191 22 A CA 3.017 55.026 52.037 -0.048 0.000 0.638 22 A CB -1.180 17.761 19.000 -0.099 0.000 0.823 22 A HN 0.196 8.380 8.150 0.062 0.003 0.451 23 I N -2.239 118.330 120.570 -0.001 0.000 2.194 23 I HA -0.597 3.519 4.170 -0.089 0.000 0.246 23 I C 2.003 178.114 176.117 -0.010 0.000 1.093 23 I CA 4.027 65.324 61.300 -0.005 0.000 1.355 23 I CB -0.411 37.651 38.000 0.104 0.000 1.046 23 I HN -0.225 7.953 8.210 0.093 0.087 0.413 24 K N -0.165 120.247 120.400 0.019 0.000 2.001 24 K HA -0.453 3.887 4.320 0.032 0.000 0.214 24 K C 2.319 178.924 176.600 0.008 0.000 1.050 24 K CA 3.771 60.071 56.287 0.022 0.000 0.934 24 K CB -0.423 32.095 32.500 0.029 0.000 0.718 24 K HN -0.261 7.919 8.250 0.040 0.093 0.443 25 K N -1.611 118.786 120.400 -0.006 0.000 2.034 25 K HA -0.375 4.129 4.320 0.028 -0.168 0.214 25 K C 2.505 179.108 176.600 0.004 0.000 1.051 25 K CA 3.434 59.722 56.287 0.003 0.000 0.931 25 K CB -0.287 32.209 32.500 -0.007 0.000 0.715 25 K HN -0.421 7.824 8.250 -0.009 0.000 0.446 26 K N -1.585 118.756 120.400 -0.099 0.000 2.044 26 K HA -0.435 3.907 4.320 0.036 0.000 0.210 26 K C 2.674 179.315 176.600 0.069 0.000 1.049 26 K CA 3.588 59.817 56.287 -0.097 0.000 0.927 26 K CB -0.255 31.938 32.500 -0.512 0.000 0.713 26 K HN -0.251 7.897 8.250 -0.170 0.000 0.443 27 Q N -2.149 117.663 119.800 0.020 0.000 2.135 27 Q HA -0.439 3.906 4.340 0.008 0.000 0.204 27 Q C 2.528 178.519 176.000 -0.015 0.000 0.981 27 Q CA 3.532 59.344 55.803 0.014 0.000 0.856 27 Q CB -0.181 28.580 28.738 0.038 0.000 0.902 27 Q HN 0.162 8.355 8.270 0.000 0.077 0.425 28 Q N -0.156 119.654 119.800 0.017 0.000 1.941 28 Q HA -0.394 3.954 4.340 0.014 0.000 0.201 28 Q C 2.245 178.258 176.000 0.023 0.000 0.982 28 Q CA 3.732 59.550 55.803 0.025 0.000 0.839 28 Q CB -0.143 28.625 28.738 0.050 0.000 0.904 28 Q HN 0.048 8.207 8.270 0.029 0.128 0.427 29 D N -0.341 120.114 120.400 0.092 0.000 2.244 29 D HA -0.319 4.430 4.640 0.182 0.000 0.197 29 D C 2.566 178.891 176.300 0.040 0.000 1.006 29 D CA 3.426 57.526 54.000 0.166 0.000 0.888 29 D CB -0.291 40.703 40.800 0.324 0.000 0.912 29 D HN -0.064 8.374 8.370 0.114 0.000 0.452 30 V N 0.079 119.865 119.914 -0.214 0.000 2.221 30 V HA -0.359 2.881 4.120 -1.467 0.000 0.240 30 V C 1.942 177.762 176.094 -0.456 0.000 1.041 30 V CA 3.763 65.655 62.300 -0.681 0.000 0.991 30 V CB -0.181 31.289 31.823 -0.589 0.000 0.634 30 V HN -0.369 7.630 8.190 -0.111 0.124 0.450 31 V N -1.914 117.741 119.914 -0.430 0.000 2.282 31 V HA -0.523 2.785 4.120 -1.355 0.000 0.249 31 V C 1.492 177.420 176.094 -0.277 0.000 1.057 31 V CA 3.917 65.823 62.300 -0.655 0.000 1.032 31 V CB -1.222 30.394 31.823 -0.345 0.000 0.645 31 V HN -0.534 7.466 8.190 -0.317 0.000 0.447 32 R N -0.281 120.184 120.500 -0.058 0.000 2.136 32 R HA -0.474 3.910 4.340 0.073 0.000 0.242 32 R C 2.078 178.434 176.300 0.095 0.000 1.131 32 R CA 3.509 59.643 56.100 0.058 0.000 0.937 32 R CB -0.891 29.465 30.300 0.094 0.000 0.863 32 R HN 0.606 8.723 8.270 -0.053 0.122 0.435 33 F N 0.685 120.631 119.950 -0.006 0.000 2.065 33 F HA -0.389 4.181 4.527 0.072 0.000 0.298 33 F C 2.009 177.812 175.800 0.006 0.000 1.112 33 F CA 3.771 61.807 58.000 0.059 0.000 1.212 33 F CB -0.078 39.075 39.000 0.255 0.000 0.975 33 F HN -0.510 7.844 8.300 0.273 0.110 0.476 34 L N -2.554 118.732 121.223 0.106 0.000 1.989 34 L HA -0.576 3.786 4.340 0.037 0.000 0.211 34 L C 2.593 179.544 176.870 0.136 0.000 1.071 34 L CA 3.557 58.419 54.840 0.035 0.000 0.749 34 L CB -0.853 41.084 42.059 -0.204 0.000 0.890 34 L HN -0.305 7.885 8.230 0.039 0.063 0.431 35 E N -0.248 120.077 120.200 0.209 0.000 2.038 35 E HA -0.358 4.174 4.350 0.302 0.000 0.195 35 E C 3.161 179.809 176.600 0.081 0.000 1.000 35 E CA 2.908 59.444 56.400 0.227 0.000 0.803 35 E CB -0.614 29.225 29.700 0.230 0.000 0.750 35 E HN 0.630 8.953 8.360 0.128 0.114 0.448 36 A N -0.927 121.900 122.820 0.011 0.000 2.067 36 A HA -0.159 4.155 4.320 -0.011 0.000 0.219 36 A C 1.333 178.857 177.584 -0.099 0.000 1.158 36 A CA 2.563 54.571 52.037 -0.049 0.000 0.661 36 A CB -0.548 18.404 19.000 -0.079 0.000 0.801 36 A HN 0.729 8.769 8.150 0.014 0.118 0.452 37 N N -4.921 113.699 118.700 -0.133 0.000 2.230 37 N HA 0.082 4.771 4.740 -0.085 0.000 0.202 37 N C -1.389 174.148 175.510 0.045 0.000 1.119 37 N CA 0.184 53.176 53.050 -0.098 0.000 0.851 37 N CB 0.980 39.317 38.487 -0.251 0.000 0.990 37 N HN -0.303 7.748 8.380 -0.115 0.260 0.497 38 K N -3.886 116.548 120.400 0.056 0.000 3.071 38 K HA -0.457 3.969 4.320 0.089 -0.052 0.262 38 K C -1.430 175.241 176.600 0.119 0.000 0.977 38 K CA 0.964 57.303 56.287 0.086 0.000 0.721 38 K CB -3.133 29.406 32.500 0.064 0.000 1.293 38 K HN -0.003 8.051 8.250 0.043 0.221 0.475 39 I N -1.542 119.118 120.570 0.151 0.000 2.440 39 I HA -0.060 4.202 4.170 0.153 0.000 0.294 39 I C -0.466 175.805 176.117 0.257 0.000 0.995 39 I CA -0.666 60.735 61.300 0.169 0.000 1.306 39 I CB 1.499 39.537 38.000 0.064 0.000 1.407 39 I HN 0.358 8.510 8.210 0.157 0.153 0.501 40 E N 4.802 125.106 120.200 0.173 0.000 2.338 40 E HA -0.018 4.332 4.350 -0.001 0.000 0.272 40 E C -1.375 175.361 176.600 0.226 0.000 1.029 40 E CA -0.005 56.457 56.400 0.102 0.000 0.872 40 E CB 0.700 30.430 29.700 0.050 0.000 1.015 40 E HN 0.085 8.530 8.360 0.142 0.000 0.417 41 F N -1.380 118.579 119.950 0.016 0.000 3.194 41 F HA 0.206 4.855 4.527 0.020 -0.109 0.327 41 F C -2.652 173.163 175.800 0.025 0.000 1.141 41 F CA -0.965 57.046 58.000 0.019 0.000 0.862 41 F CB 1.576 40.584 39.000 0.014 0.000 1.447 41 F HN -0.086 8.014 8.300 -0.333 0.000 0.479 42 E N -3.174 117.222 120.200 0.325 0.000 2.352 42 E HA 0.186 4.511 4.350 -0.042 0.000 0.280 42 E C -2.571 174.222 176.600 0.320 0.000 0.930 42 E CA -1.433 55.066 56.400 0.165 0.000 0.765 42 E CB 3.500 33.233 29.700 0.055 0.000 1.219 42 E HN 0.118 8.774 8.360 0.494 0.000 0.434 43 E N 3.953 124.295 120.200 0.237 0.000 1.936 43 E HA 0.270 4.982 4.350 0.252 -0.210 0.267 43 E C -0.704 175.952 176.600 0.094 0.000 1.076 43 E CA -0.945 55.576 56.400 0.203 0.000 0.870 43 E CB 0.198 30.009 29.700 0.184 0.000 1.093 43 E HN 0.524 8.974 8.360 0.149 0.000 0.411 44 V N 5.610 125.579 119.914 0.092 0.000 2.359 44 V HA -0.164 3.890 4.120 -0.110 0.000 0.248 44 V C -0.786 175.198 176.094 -0.183 0.000 1.091 44 V CA -0.267 61.964 62.300 -0.115 0.000 1.103 44 V CB -0.779 30.869 31.823 -0.291 0.000 1.176 44 V HN 0.376 8.594 8.190 0.219 0.104 0.488 45 D N 9.200 129.529 120.400 -0.119 0.000 2.380 45 D HA -0.075 4.724 4.640 -0.045 -0.186 0.270 45 D C 1.272 177.476 176.300 -0.159 0.000 1.363 45 D CA -0.340 53.604 54.000 -0.093 0.000 1.057 45 D CB -0.739 40.025 40.800 -0.060 0.000 1.096 45 D HN -0.230 8.086 8.370 -0.090 0.000 0.524 46 I N 1.296 121.761 120.570 -0.176 0.000 2.493 46 I HA -0.227 3.866 4.170 -0.292 -0.098 0.254 46 I C 1.066 177.120 176.117 -0.105 0.000 1.160 46 I CA 2.608 63.794 61.300 -0.190 0.000 1.445 46 I CB -0.186 37.754 38.000 -0.101 0.000 1.086 46 I HN 0.296 8.344 8.210 -0.117 0.092 0.433 47 T N 0.037 114.554 114.554 -0.061 0.000 2.708 47 T HA -0.283 4.040 4.350 -0.045 0.000 0.266 47 T C 1.113 175.777 174.700 -0.059 0.000 1.037 47 T CA 3.918 65.990 62.100 -0.047 0.000 1.146 47 T CB -0.081 68.772 68.868 -0.024 0.000 0.865 47 T HN -0.542 7.741 8.240 -0.044 -0.069 0.435 48 M N -1.461 118.101 119.600 -0.063 0.000 2.077 48 M HA -0.120 4.330 4.480 -0.050 0.000 0.261 48 M C 0.675 176.930 176.300 -0.075 0.000 1.070 48 M CA 1.262 56.525 55.300 -0.062 0.000 1.125 48 M CB 0.462 33.027 32.600 -0.058 0.000 1.339 48 M HN -0.332 8.306 8.290 -0.064 -0.386 0.409 49 S N -1.819 113.820 115.700 -0.101 0.000 2.415 49 S HA 0.191 4.609 4.470 -0.086 0.000 0.313 49 S C -0.567 173.962 174.600 -0.117 0.000 1.067 49 S CA -1.240 56.894 58.200 -0.109 0.000 1.099 49 S CB -0.285 62.834 63.200 -0.135 0.000 0.991 49 S HN -0.297 7.941 8.310 -0.119 0.000 0.491 50 E N 7.156 127.300 120.200 -0.094 0.000 2.049 50 E HA -0.526 3.755 4.350 -0.115 0.000 0.198 50 E C 1.336 177.876 176.600 -0.100 0.000 1.007 50 E CA 4.297 60.637 56.400 -0.100 0.000 0.809 50 E CB 0.116 29.768 29.700 -0.080 0.000 0.749 50 E HN 0.293 8.606 8.360 -0.078 0.000 0.450 51 E N -0.879 119.278 120.200 -0.071 0.000 2.068 51 E HA -0.466 3.877 4.350 -0.013 0.000 0.207 51 E C 2.152 178.746 176.600 -0.010 0.000 1.032 51 E CA 3.643 60.025 56.400 -0.031 0.000 0.839 51 E CB -1.178 28.506 29.700 -0.027 0.000 0.758 51 E HN 0.384 8.703 8.360 -0.067 0.000 0.457 52 Q N -2.159 117.579 119.800 -0.102 0.000 2.103 52 Q HA -0.369 3.876 4.340 -0.158 0.000 0.213 52 Q C 2.875 178.861 176.000 -0.023 0.000 1.008 52 Q CA 3.275 58.955 55.803 -0.205 0.000 0.879 52 Q CB -1.032 27.420 28.738 -0.478 0.000 0.946 52 Q HN 0.468 8.657 8.270 -0.136 0.000 0.413 53 R N -0.444 120.008 120.500 -0.080 0.000 2.070 53 R HA -0.457 3.977 4.340 0.156 0.000 0.232 53 R C 2.440 178.682 176.300 -0.096 0.000 1.138 53 R CA 3.854 59.926 56.100 -0.047 0.000 0.936 53 R CB -0.284 29.883 30.300 -0.221 0.000 0.839 53 R HN -0.478 7.640 8.270 -0.140 0.068 0.429 54 Q N -0.945 118.755 119.800 -0.167 0.000 2.096 54 Q HA -0.309 3.841 4.340 -0.318 0.000 0.208 54 Q C 2.398 178.455 176.000 0.096 0.000 0.993 54 Q CA 2.851 58.584 55.803 -0.117 0.000 0.862 54 Q CB -0.540 28.163 28.738 -0.058 0.000 0.915 54 Q HN 0.149 8.221 8.270 -0.155 0.106 0.416 55 W N 1.102 122.401 121.300 -0.002 0.000 2.315 55 W HA -0.450 4.206 4.660 -0.007 0.000 0.323 55 W C 2.615 179.154 176.519 0.034 0.000 1.233 55 W CA 3.865 61.219 57.345 0.016 0.000 1.267 55 W CB -0.059 29.413 29.460 0.020 0.000 1.160 55 W HN 0.662 8.911 8.180 0.299 0.111 0.474 56 M N 0.540 120.464 119.600 0.540 0.000 2.088 56 M HA -0.508 3.994 4.480 0.036 0.000 0.256 56 M C 2.370 178.803 176.300 0.223 0.000 1.071 56 M CA 3.562 59.087 55.300 0.374 0.000 1.097 56 M CB -0.638 32.412 32.600 0.750 0.000 1.315 56 M HN -0.180 8.578 8.290 0.780 0.000 0.406 57 Y N -4.166 116.158 120.300 0.040 0.000 2.465 57 Y HA -0.247 4.300 4.550 -0.006 0.000 0.289 57 Y C 1.916 177.738 175.900 -0.131 0.000 1.150 57 Y CA 1.620 59.706 58.100 -0.023 0.000 1.293 57 Y CB -1.297 37.171 38.460 0.014 0.000 0.977 57 Y HN 0.061 8.701 8.280 0.600 0.000 0.556 58 K N -3.608 116.738 120.400 -0.090 0.000 2.361 58 K HA 0.034 4.259 4.320 -0.157 0.000 0.194 58 K C -0.201 176.135 176.600 -0.439 0.000 1.032 58 K CA 0.533 56.664 56.287 -0.261 0.000 1.048 58 K CB 0.808 33.121 32.500 -0.311 0.000 0.842 58 K HN 0.316 8.275 8.250 -0.110 0.225 0.526 59 N N 0.404 118.778 118.700 -0.545 0.000 2.535 59 N HA 0.103 4.535 4.740 -0.514 0.000 0.294 59 N C -1.993 173.194 175.510 -0.539 0.000 1.408 59 N CA -0.036 52.651 53.050 -0.605 0.000 0.927 59 N CB 1.376 39.240 38.487 -1.037 0.000 1.276 59 N HN -0.008 7.901 8.380 -0.431 0.212 0.505 60 V N 0.412 120.073 119.914 -0.423 0.000 2.697 60 V HA 0.213 3.810 4.120 -0.871 0.000 0.296 60 V C -2.578 173.393 176.094 -0.204 0.000 1.140 60 V CA -4.050 57.974 62.300 -0.460 0.000 0.921 60 V CB 2.637 34.282 31.823 -0.297 0.000 1.036 60 V HN -0.517 7.434 8.190 -0.302 0.058 0.438 61 P HA 0.406 4.795 4.420 -0.051 0.000 0.276 61 P C -1.546 175.745 177.300 -0.015 0.000 1.261 61 P CA -1.935 61.148 63.100 -0.028 0.000 0.800 61 P CB 0.001 31.722 31.700 0.035 0.000 1.066 62 P HA -0.033 4.371 4.420 -0.028 0.000 0.224 62 P C 0.138 177.441 177.300 0.005 0.000 1.157 62 P CA 1.903 64.994 63.100 -0.015 0.000 0.799 62 P CB 0.243 31.932 31.700 -0.018 0.000 0.809 63 E N -4.572 115.640 120.200 0.019 0.000 2.347 63 E HA -0.235 4.123 4.350 0.014 0.000 0.196 63 E C 0.681 177.307 176.600 0.042 0.000 1.008 63 E CA 1.700 58.115 56.400 0.025 0.000 0.852 63 E CB -0.768 28.948 29.700 0.027 0.000 0.783 63 E HN 0.110 8.466 8.360 0.021 0.016 0.505 64 K N -2.247 118.196 120.400 0.072 0.000 2.313 64 K HA 0.100 4.470 4.320 0.083 0.000 0.197 64 K C 0.426 177.077 176.600 0.085 0.000 1.061 64 K CA -0.597 55.758 56.287 0.113 0.000 0.980 64 K CB 0.879 33.539 32.500 0.266 0.000 0.888 64 K HN -0.863 7.267 8.250 0.068 0.161 0.502 65 K N 1.994 122.420 120.400 0.044 0.000 2.476 65 K HA -0.227 4.098 4.320 0.008 0.000 0.273 65 K C -1.022 175.590 176.600 0.020 0.000 1.056 65 K CA 0.006 56.299 56.287 0.010 0.000 1.150 65 K CB -0.515 31.966 32.500 -0.032 0.000 0.838 65 K HN -0.550 7.623 8.250 0.030 0.095 0.486 66 P HA 0.130 4.566 4.420 0.026 0.000 0.275 66 P C 0.647 177.957 177.300 0.017 0.000 1.266 66 P CA -0.739 62.380 63.100 0.032 0.000 0.793 66 P CB 0.504 32.238 31.700 0.056 0.000 1.074 67 T N -1.145 113.409 114.554 0.001 0.000 13.084 67 T HA -0.480 3.849 4.350 -0.036 0.000 0.413 67 T C -1.087 173.612 174.700 -0.002 0.000 1.448 67 T CA 2.639 64.731 62.100 -0.014 0.000 2.331 67 T CB -0.084 68.778 68.868 -0.009 0.000 2.773 67 T HN 0.315 8.550 8.240 -0.007 0.000 0.614 68 Q N -0.258 119.552 119.800 0.017 0.000 2.503 68 Q HA 0.082 4.423 4.340 0.001 0.000 0.268 68 Q C -0.884 175.126 176.000 0.017 0.000 0.982 68 Q CA -0.228 55.582 55.803 0.012 0.000 0.907 68 Q CB 1.896 30.641 28.738 0.011 0.000 1.467 68 Q HN -0.071 8.222 8.270 0.039 0.000 0.394 69 G N 1.981 110.778 108.800 -0.006 0.000 2.568 69 G HA2 -0.376 3.571 3.960 -0.022 0.000 0.222 69 G HA3 -0.376 3.585 3.960 0.001 0.000 0.222 69 G C -1.083 173.771 174.900 -0.077 0.000 1.321 69 G CA -0.637 44.451 45.100 -0.021 0.000 0.893 69 G HN 0.062 8.345 8.290 -0.012 0.000 0.569 70 N N 1.869 120.498 118.700 -0.119 0.000 2.265 70 N HA -0.080 4.427 4.740 -0.390 0.000 0.231 70 N C -1.720 173.588 175.510 -0.336 0.000 1.266 70 N CA -0.571 52.271 53.050 -0.347 0.000 0.862 70 N CB -0.205 38.059 38.487 -0.372 0.000 1.100 70 N HN 0.008 8.352 8.380 -0.060 0.000 0.439 71 P HA 0.086 4.443 4.420 -0.106 0.000 0.276 71 P C -1.663 175.612 177.300 -0.042 0.000 1.230 71 P CA -0.075 62.888 63.100 -0.228 0.000 0.776 71 P CB 0.850 32.438 31.700 -0.187 0.000 0.888 72 L N 2.091 123.367 121.223 0.088 0.000 2.322 72 L HA 0.354 4.835 4.340 0.236 0.000 0.269 72 L C -1.688 175.302 176.870 0.199 0.000 1.012 72 L CA -3.591 51.355 54.840 0.177 0.000 0.815 72 L CB 1.368 43.531 42.059 0.173 0.000 1.295 72 L HN -0.138 8.137 8.230 0.075 0.000 0.438 73 P HA 0.245 4.872 4.420 0.236 -0.065 0.274 73 P C -2.553 174.837 177.300 0.150 0.000 1.256 73 P CA -2.045 61.182 63.100 0.211 0.000 0.795 73 P CB -0.847 30.985 31.700 0.220 0.000 1.038 74 P HA 0.108 4.798 4.420 0.189 -0.157 0.276 74 P C -0.997 176.402 177.300 0.166 0.000 1.252 74 P CA -0.764 62.431 63.100 0.159 0.000 0.802 74 P CB 1.516 33.278 31.700 0.103 0.000 1.035 75 Q N -1.714 118.188 119.800 0.170 0.000 3.484 75 Q HA 0.271 4.613 4.340 0.003 0.000 0.255 75 Q C -0.644 175.206 176.000 -0.249 0.000 0.909 75 Q CA -1.182 54.632 55.803 0.019 0.000 0.774 75 Q CB 1.167 30.029 28.738 0.206 0.000 1.431 75 Q HN -0.288 8.125 8.270 0.239 0.000 0.423 76 I N 2.836 123.283 120.570 -0.204 0.000 2.880 76 I HA -0.375 3.870 4.170 -0.065 -0.115 0.296 76 I C -1.025 174.791 176.117 -0.501 0.000 1.220 76 I CA 2.339 63.504 61.300 -0.226 0.000 1.435 76 I CB 0.356 38.237 38.000 -0.198 0.000 1.339 76 I HN -0.210 7.949 8.210 -0.085 0.000 0.583 77 F N 6.165 126.063 119.950 -0.086 0.000 2.730 77 F HA 0.170 4.816 4.527 0.003 -0.117 0.335 77 F C -1.910 173.869 175.800 -0.034 0.000 1.212 77 F CA -1.043 56.920 58.000 -0.062 0.000 1.016 77 F CB 3.251 42.127 39.000 -0.207 0.000 1.290 77 F HN 0.334 8.574 8.300 0.063 0.098 0.495 78 N N 3.875 122.656 118.700 0.135 0.000 2.482 78 N HA 0.069 4.849 4.740 0.067 0.000 0.242 78 N C 0.626 176.204 175.510 0.113 0.000 1.100 78 N CA -0.654 52.443 53.050 0.078 0.000 0.946 78 N CB 0.408 38.900 38.487 0.009 0.000 1.227 78 N HN -0.361 8.079 8.380 0.100 0.000 0.508 79 G N 6.736 115.590 108.800 0.090 0.000 3.879 79 G HA2 -0.518 3.458 3.960 0.027 0.000 0.318 79 G HA3 -0.518 3.480 3.960 0.063 0.000 0.318 79 G C -1.199 173.732 174.900 0.052 0.000 1.344 79 G CA 1.815 46.950 45.100 0.058 0.000 1.024 79 G HN 0.241 8.582 8.290 0.085 0.000 0.681 80 D N 2.180 122.663 120.400 0.138 0.000 2.562 80 D HA -0.000 4.767 4.640 0.212 0.000 0.246 80 D C -0.963 175.546 176.300 0.349 0.000 1.347 80 D CA -0.625 53.523 54.000 0.246 0.000 0.800 80 D CB 1.213 42.143 40.800 0.218 0.000 1.111 80 D HN -0.151 8.305 8.370 0.142 0.000 0.508 81 R N 1.409 122.098 120.500 0.315 0.000 2.338 81 R HA 0.274 4.795 4.340 0.301 0.000 0.317 81 R C -1.821 174.760 176.300 0.468 0.000 0.968 81 R CA -1.158 55.130 56.100 0.312 0.000 0.849 81 R CB 1.979 32.385 30.300 0.176 0.000 1.128 81 R HN -0.375 7.938 8.270 0.256 0.111 0.448 82 Y N 6.552 127.051 120.300 0.332 0.000 2.697 82 Y HA -0.132 4.666 4.550 0.413 0.000 0.349 82 Y C -0.219 175.682 175.900 0.002 0.000 1.120 82 Y CA -0.703 57.557 58.100 0.266 0.000 1.468 82 Y CB -1.034 37.572 38.460 0.243 0.000 1.182 82 Y HN 0.386 8.976 8.280 0.516 0.000 0.525 83 C N 7.334 126.502 119.300 -0.219 0.000 3.083 83 C HA -0.165 4.134 4.460 -0.268 0.000 0.291 83 C C -0.583 174.213 174.990 -0.322 0.000 1.277 83 C CA 2.765 61.561 59.018 -0.371 0.000 1.748 83 C CB 1.185 28.566 27.740 -0.599 0.000 2.149 83 C HN -0.035 8.057 8.230 -0.231 0.000 0.480 84 G N -4.327 104.286 108.800 -0.311 0.000 2.376 84 G HA2 -0.051 3.480 3.960 -0.715 0.000 0.302 84 G HA3 -0.051 3.966 3.960 0.094 0.000 0.302 84 G C -2.849 172.088 174.900 0.060 0.000 1.586 84 G CA -1.021 43.967 45.100 -0.187 0.000 0.907 84 G HN -0.821 7.249 8.290 -0.366 0.000 0.655 85 D N 0.732 121.152 120.400 0.034 0.000 2.346 85 D HA -0.107 4.741 4.640 0.114 -0.139 0.249 85 D C 0.755 177.145 176.300 0.151 0.000 1.308 85 D CA -1.123 52.950 54.000 0.121 0.000 0.987 85 D CB 1.012 41.900 40.800 0.146 0.000 1.114 85 D HN 0.026 8.391 8.370 -0.008 0.000 0.529 86 Y N -0.061 120.277 120.300 0.062 0.000 2.181 86 Y HA -0.515 4.115 4.550 0.133 0.000 0.284 86 Y C 0.962 176.922 175.900 0.099 0.000 1.179 86 Y CA 4.958 63.118 58.100 0.099 0.000 1.179 86 Y CB 0.060 38.559 38.460 0.064 0.000 0.973 86 Y HN -0.343 8.121 8.280 0.307 0.000 0.519 87 D N -1.544 118.900 120.400 0.073 0.000 2.092 87 D HA -0.416 4.153 4.640 -0.118 0.000 0.193 87 D C 2.349 178.523 176.300 -0.211 0.000 0.994 87 D CA 3.787 57.743 54.000 -0.074 0.000 0.828 87 D CB -0.597 40.196 40.800 -0.013 0.000 0.963 87 D HN 0.068 8.843 8.370 0.196 -0.288 0.450 88 S N 0.089 115.640 115.700 -0.248 0.000 2.354 88 S HA -0.342 3.881 4.470 -0.413 0.000 0.219 88 S C 1.956 176.016 174.600 -0.899 0.000 1.035 88 S CA 3.323 61.208 58.200 -0.525 0.000 1.037 88 S CB 0.095 62.994 63.200 -0.502 0.000 0.956 88 S HN -0.617 7.775 8.310 -0.140 -0.166 0.428 89 F N 2.438 121.747 119.950 -1.068 0.000 2.043 89 F HA -0.488 3.176 4.527 -1.439 0.000 0.297 89 F C 1.346 176.764 175.800 -0.637 0.000 1.118 89 F CA 3.578 61.049 58.000 -0.882 0.000 1.202 89 F CB 0.029 38.873 39.000 -0.259 0.000 0.965 89 F HN -0.544 7.532 8.300 -0.372 0.000 0.482 90 F N -0.792 118.775 119.950 -0.639 0.000 2.065 90 F HA -0.588 3.526 4.527 -0.688 0.000 0.298 90 F C 1.738 177.209 175.800 -0.548 0.000 1.112 90 F CA 4.421 62.021 58.000 -0.666 0.000 1.212 90 F CB 0.081 38.623 39.000 -0.763 0.000 0.975 90 F HN 0.499 8.546 8.300 -0.244 0.107 0.476 91 E N -4.124 115.940 120.200 -0.226 0.000 2.331 91 E HA -0.354 3.938 4.350 -0.096 0.000 0.199 91 E C 1.140 177.544 176.600 -0.327 0.000 1.008 91 E CA 2.283 58.553 56.400 -0.217 0.000 0.843 91 E CB -0.019 29.556 29.700 -0.208 0.000 0.761 91 E HN 0.048 8.155 8.360 -0.241 0.108 0.507 92 S N -1.819 113.574 115.700 -0.512 0.000 2.427 92 S HA -0.013 4.260 4.470 -0.328 0.000 0.224 92 S C 1.735 176.040 174.600 -0.493 0.000 1.047 92 S CA 2.201 60.114 58.200 -0.477 0.000 0.953 92 S CB 1.137 63.999 63.200 -0.563 0.000 0.824 92 S HN -0.131 7.571 8.310 -0.653 0.216 0.502 93 K N 2.987 122.921 120.400 -0.777 0.000 2.089 93 K HA -0.357 3.524 4.320 -0.732 0.000 0.210 93 K C 2.872 179.211 176.600 -0.435 0.000 1.048 93 K CA 3.558 59.384 56.287 -0.768 0.000 0.926 93 K CB -0.290 31.552 32.500 -1.096 0.000 0.714 93 K HN 0.345 7.818 8.250 -0.997 0.178 0.448 94 E N -1.359 118.602 120.200 -0.399 0.000 2.160 94 E HA -0.236 3.976 4.350 -0.230 0.000 0.195 94 E C 1.365 177.868 176.600 -0.161 0.000 0.991 94 E CA 2.486 58.742 56.400 -0.239 0.000 0.810 94 E CB -0.123 29.472 29.700 -0.175 0.000 0.742 94 E HN -0.424 7.660 8.360 -0.457 0.002 0.466 95 S N -3.341 112.257 115.700 -0.170 0.000 2.540 95 S HA -0.018 4.401 4.470 -0.084 0.000 0.218 95 S C -0.261 174.292 174.600 -0.077 0.000 0.977 95 S CA -0.613 57.522 58.200 -0.107 0.000 0.918 95 S CB 0.665 63.805 63.200 -0.100 0.000 0.806 95 S HN -0.197 7.822 8.310 -0.227 0.154 0.496 96 N N -0.145 118.494 118.700 -0.102 0.000 2.738 96 N HA -0.301 4.479 4.740 -0.014 -0.048 0.249 96 N C -1.041 174.507 175.510 0.062 0.000 1.047 96 N CA 1.525 54.574 53.050 -0.001 0.000 0.707 96 N CB -1.544 36.969 38.487 0.044 0.000 0.937 96 N HN 0.055 8.175 8.380 -0.182 0.151 0.545 97 T N -9.417 105.136 114.554 -0.003 0.000 3.084 97 T HA 0.188 4.623 4.350 0.142 0.000 0.270 97 T C 0.954 175.741 174.700 0.144 0.000 1.008 97 T CA -0.573 61.573 62.100 0.078 0.000 0.900 97 T CB 1.040 69.916 68.868 0.014 0.000 1.084 97 T HN -0.450 7.597 8.240 -0.124 0.119 0.538 98 V N 3.170 123.106 119.914 0.037 0.000 2.313 98 V HA -0.477 3.733 4.120 0.151 0.000 0.253 98 V C 1.396 177.608 176.094 0.197 0.000 1.070 98 V CA 4.160 66.483 62.300 0.039 0.000 1.057 98 V CB -0.077 31.517 31.823 -0.381 0.000 0.653 98 V HN -0.084 8.004 8.190 -0.079 0.054 0.450 99 F N -2.714 117.334 119.950 0.163 0.000 2.069 99 F HA -0.425 4.191 4.527 0.148 0.000 0.298 99 F C 2.037 177.887 175.800 0.083 0.000 1.113 99 F CA 4.849 62.928 58.000 0.131 0.000 1.214 99 F CB -0.790 38.276 39.000 0.110 0.000 0.978 99 F HN -0.144 8.540 8.300 0.636 -0.003 0.474 100 S N -1.115 114.759 115.700 0.290 0.000 2.402 100 S HA -0.354 4.205 4.470 0.149 0.000 0.229 100 S C 1.463 176.156 174.600 0.155 0.000 1.021 100 S CA 3.496 61.800 58.200 0.173 0.000 0.974 100 S CB -0.579 62.699 63.200 0.130 0.000 0.800 100 S HN -0.552 7.889 8.310 0.323 0.063 0.484 101 F N 3.420 123.385 119.950 0.023 0.000 2.216 101 F HA -0.351 4.154 4.527 -0.036 0.000 0.300 101 F C 0.036 175.831 175.800 -0.008 0.000 1.085 101 F CA 1.995 59.981 58.000 -0.023 0.000 1.326 101 F CB -0.143 38.816 39.000 -0.067 0.000 1.027 101 F HN 0.331 8.591 8.300 0.310 0.226 0.497 102 L N -7.828 113.184 121.223 -0.352 0.000 2.375 102 L HA 0.056 3.947 4.340 -0.748 0.000 0.215 102 L C 0.800 177.573 176.870 -0.162 0.000 1.108 102 L CA 0.265 54.841 54.840 -0.439 0.000 0.830 102 L CB 0.543 42.419 42.059 -0.306 0.000 0.959 102 L HN -0.546 7.520 8.230 -0.079 0.117 0.457 103 G N -3.260 105.516 108.800 -0.041 0.000 2.173 103 G HA2 -0.248 3.794 3.960 0.035 0.000 0.174 103 G HA3 -0.248 3.713 3.960 0.002 0.000 0.174 103 G C -0.092 174.845 174.900 0.061 0.000 1.025 103 G CA -0.400 44.710 45.100 0.017 0.000 0.706 103 G HN -0.436 7.706 8.290 0.004 0.150 0.499 104 L N -0.879 120.411 121.223 0.112 0.000 2.923 104 L HA 0.081 4.497 4.340 0.127 0.000 0.231 104 L C -1.085 175.886 176.870 0.168 0.000 1.300 104 L CA -0.774 54.168 54.840 0.171 0.000 1.184 104 L CB -0.927 41.297 42.059 0.275 0.000 1.511 104 L HN 0.376 8.552 8.230 0.130 0.132 0.448 105 K N 0.314 120.776 120.400 0.103 0.000 2.599 105 K HA 0.148 4.503 4.320 0.059 0.000 0.300 105 K C -1.348 175.282 176.600 0.050 0.000 1.437 105 K CA 0.269 56.598 56.287 0.070 0.000 0.989 105 K CB 1.072 33.614 32.500 0.070 0.000 1.423 105 K HN -0.626 7.612 8.250 0.085 0.063 0.507 106 S N 2.390 118.116 115.700 0.043 0.000 2.705 106 S HA 0.085 4.573 4.470 0.029 0.000 0.163 106 S C -0.525 174.093 174.600 0.030 0.000 0.785 106 S CA 0.644 58.864 58.200 0.034 0.000 0.990 106 S CB 0.118 63.339 63.200 0.036 0.000 1.526 106 S HN 0.310 8.647 8.310 0.045 0.000 0.434 107 G N 3.280 112.094 108.800 0.024 0.000 2.661 107 G HA2 -0.118 3.853 3.960 0.017 0.000 0.685 107 G HA3 -0.118 3.856 3.960 0.022 0.000 0.685 107 G C -3.138 171.775 174.900 0.021 0.000 1.298 107 G CA -0.793 44.320 45.100 0.021 0.000 0.855 107 G HN -0.319 7.984 8.290 0.021 0.000 0.560 108 P HA 0.294 4.724 4.420 0.016 0.000 0.275 108 P C -1.135 176.178 177.300 0.022 0.000 1.227 108 P CA -0.216 62.894 63.100 0.017 0.000 0.781 108 P CB 0.820 32.528 31.700 0.013 0.000 0.906 109 S N 1.017 116.732 115.700 0.024 0.000 6.009 109 S HA -0.053 4.432 4.470 0.025 0.000 0.104 109 S C 0.071 174.691 174.600 0.033 0.000 1.171 109 S CA 0.429 58.647 58.200 0.029 0.000 1.364 109 S CB 0.058 63.280 63.200 0.037 0.000 1.747 109 S HN 0.414 8.737 8.310 0.022 0.000 0.498 110 S N 2.715 118.438 115.700 0.039 0.000 2.576 110 S HA 0.095 4.596 4.470 0.052 0.000 0.272 110 S C 0.565 175.181 174.600 0.026 0.000 1.352 110 S CA 0.926 59.151 58.200 0.043 0.000 1.021 110 S CB 0.472 63.702 63.200 0.050 0.000 0.887 110 S HN 0.161 8.496 8.310 0.040 0.000 0.542 111 G N 0.000 108.816 108.800 0.026 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 111 G CA 0.000 45.109 45.100 0.016 0.000 0.502 111 G HN 0.000 8.311 8.290 0.036 0.000 0.925