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 3jzr_1_A DATA FIRST_RESID 16 DATA SEQUENCE GSQIPASEQE TLVRPKPLLL KLLKSVGAQK DTYTMKEVLF YLGQYIMTKR DATA SEQUENCE LYDEKQQHIV YCSNDLLGDL FGVPSFSVKE HRKIYTMIYR NLVVVNQ 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 16 G C 0.000 174.989 174.900 0.149 0.000 0.946 16 G CA 0.000 45.144 45.100 0.073 0.000 0.502 17 S N 0.521 116.287 115.700 0.109 0.000 2.549 17 S HA 0.301 4.765 4.470 -0.009 0.000 0.283 17 S C 1.010 175.706 174.600 0.160 0.000 1.320 17 S CA 0.369 58.648 58.200 0.132 0.000 1.058 17 S CB 1.301 64.496 63.200 -0.008 0.000 0.882 17 S HN 0.410 nan 8.310 nan 0.000 0.498 18 Q N 2.463 122.456 119.800 0.321 0.000 2.360 18 Q HA 0.266 4.600 4.340 -0.009 0.000 0.202 18 Q C -0.349 175.652 176.000 0.001 0.000 0.915 18 Q CA 0.268 56.141 55.803 0.117 0.000 0.943 18 Q CB 0.279 29.058 28.738 0.067 0.000 1.064 18 Q HN 0.579 nan 8.270 nan 0.000 0.511 19 I N 2.731 123.261 120.570 -0.066 0.000 2.377 19 I HA 0.295 4.460 4.170 -0.009 0.000 0.293 19 I C -2.213 173.830 176.117 -0.124 0.000 0.987 19 I CA -3.016 58.156 61.300 -0.214 0.000 1.185 19 I CB 0.817 38.483 38.000 -0.557 0.000 1.341 19 I HN -0.124 nan 8.210 nan 0.000 0.455 20 P HA 0.067 nan 4.420 nan 0.000 0.269 20 P C 0.521 177.803 177.300 -0.030 0.000 1.209 20 P CA -0.115 62.960 63.100 -0.042 0.000 0.776 20 P CB 1.061 32.746 31.700 -0.026 0.000 0.876 21 A N 3.415 126.229 122.820 -0.009 0.000 1.908 21 A HA -0.212 4.103 4.320 -0.009 0.000 0.218 21 A C 2.344 179.942 177.584 0.023 0.000 1.181 21 A CA 2.482 54.523 52.037 0.007 0.000 0.627 21 A CB -1.740 17.265 19.000 0.008 0.000 0.818 21 A HN 0.684 nan 8.150 nan 0.000 0.445 22 S N -0.157 115.555 115.700 0.020 0.000 2.370 22 S HA -0.267 4.198 4.470 -0.009 0.000 0.226 22 S C 1.868 176.500 174.600 0.053 0.000 1.033 22 S CA 1.628 59.846 58.200 0.031 0.000 1.011 22 S CB -0.519 62.694 63.200 0.022 0.000 0.852 22 S HN 0.722 nan 8.310 nan 0.000 0.457 23 E N 1.190 121.422 120.200 0.053 0.000 2.150 23 E HA -0.169 4.176 4.350 -0.009 0.000 0.193 23 E C 2.251 178.954 176.600 0.171 0.000 0.985 23 E CA 0.958 57.421 56.400 0.104 0.000 0.814 23 E CB -0.242 29.500 29.700 0.069 0.000 0.752 23 E HN 0.726 nan 8.360 nan 0.000 0.466 24 Q N -0.130 119.745 119.800 0.126 0.000 2.291 24 Q HA -0.125 4.210 4.340 -0.009 0.000 0.206 24 Q C 1.036 177.121 176.000 0.142 0.000 0.976 24 Q CA 0.794 56.702 55.803 0.176 0.000 0.875 24 Q CB 0.179 28.983 28.738 0.110 0.000 0.927 24 Q HN 0.214 nan 8.270 nan 0.000 0.450 25 E N 0.399 120.664 120.200 0.108 0.000 2.444 25 E HA 0.065 4.409 4.350 -0.009 0.000 0.191 25 E C -0.147 176.512 176.600 0.099 0.000 1.041 25 E CA 0.130 56.583 56.400 0.088 0.000 0.883 25 E CB 0.327 30.063 29.700 0.060 0.000 1.024 25 E HN 0.146 nan 8.360 nan 0.000 0.470 26 T N 1.951 116.586 114.554 0.134 0.000 2.888 26 T HA 0.085 4.429 4.350 -0.009 0.000 0.301 26 T C 0.223 175.000 174.700 0.129 0.000 1.001 26 T CA -0.217 61.966 62.100 0.139 0.000 1.147 26 T CB 0.645 69.639 68.868 0.211 0.000 0.931 26 T HN 0.010 nan 8.240 nan 0.000 0.541 27 L N 6.333 127.617 121.223 0.101 0.000 2.290 27 L HA 0.576 4.911 4.340 -0.009 0.000 0.284 27 L C -0.275 176.658 176.870 0.105 0.000 1.078 27 L CA -0.130 54.765 54.840 0.092 0.000 0.815 27 L CB 0.480 42.574 42.059 0.058 0.000 1.162 27 L HN 0.536 nan 8.230 nan 0.000 0.435 28 V N 2.757 122.746 119.914 0.125 0.000 3.040 28 V HA 0.676 4.791 4.120 -0.009 0.000 0.312 28 V C -0.564 175.609 176.094 0.132 0.000 1.115 28 V CA -1.060 61.319 62.300 0.131 0.000 0.998 28 V CB 1.877 33.788 31.823 0.147 0.000 1.042 28 V HN 0.817 nan 8.190 nan 0.000 0.433 29 R N 2.598 123.163 120.500 0.108 0.000 2.312 29 R HA 0.535 4.870 4.340 -0.009 0.000 0.310 29 R C -2.823 173.538 176.300 0.101 0.000 1.064 29 R CA -1.912 54.247 56.100 0.098 0.000 0.983 29 R CB 1.644 31.979 30.300 0.058 0.000 1.139 29 R HN 0.618 nan 8.270 nan 0.000 0.536 30 P HA -0.008 nan 4.420 nan 0.000 0.269 30 P C -0.738 176.597 177.300 0.057 0.000 1.209 30 P CA 0.005 63.155 63.100 0.083 0.000 0.776 30 P CB 0.705 32.452 31.700 0.079 0.000 0.876 31 K N 4.027 124.448 120.400 0.036 0.000 2.120 31 K HA 0.113 4.427 4.320 -0.009 0.000 0.245 31 K C -1.542 175.067 176.600 0.014 0.000 1.024 31 K CA -1.319 54.983 56.287 0.025 0.000 0.906 31 K CB -0.566 31.947 32.500 0.022 0.000 1.051 31 K HN 0.274 nan 8.250 nan 0.000 0.491 32 P HA -0.248 nan 4.420 nan 0.000 0.214 32 P C 1.117 178.409 177.300 -0.012 0.000 1.172 32 P CA 1.568 64.669 63.100 0.002 0.000 0.925 32 P CB 0.087 31.789 31.700 0.003 0.000 0.793 33 L N -2.032 119.181 121.223 -0.017 0.000 2.042 33 L HA -0.195 4.140 4.340 -0.009 0.000 0.210 33 L C 2.476 179.306 176.870 -0.067 0.000 1.076 33 L CA 1.142 55.960 54.840 -0.035 0.000 0.749 33 L CB -1.053 40.990 42.059 -0.027 0.000 0.893 33 L HN 0.025 nan 8.230 nan 0.000 0.432 34 L N -0.350 120.838 121.223 -0.058 0.000 2.093 34 L HA -0.179 4.155 4.340 -0.009 0.000 0.208 34 L C 2.297 179.103 176.870 -0.107 0.000 1.085 34 L CA 1.456 56.240 54.840 -0.093 0.000 0.755 34 L CB -0.475 41.550 42.059 -0.055 0.000 0.904 34 L HN 0.090 nan 8.230 nan 0.000 0.435 35 L N 0.110 121.301 121.223 -0.054 0.000 2.042 35 L HA -0.245 4.090 4.340 -0.009 0.000 0.210 35 L C 2.616 179.447 176.870 -0.065 0.000 1.076 35 L CA 2.201 57.021 54.840 -0.034 0.000 0.749 35 L CB -0.825 41.246 42.059 0.021 0.000 0.893 35 L HN 0.430 nan 8.230 nan 0.000 0.432 36 K N -0.670 119.693 120.400 -0.062 0.000 2.097 36 K HA -0.221 4.094 4.320 -0.009 0.000 0.206 36 K C 2.247 178.786 176.600 -0.101 0.000 1.049 36 K CA 1.883 58.133 56.287 -0.062 0.000 0.933 36 K CB -0.315 32.158 32.500 -0.045 0.000 0.717 36 K HN 0.458 nan 8.250 nan 0.000 0.442 37 L N 1.107 122.229 121.223 -0.168 0.000 2.056 37 L HA -0.160 4.175 4.340 -0.009 0.000 0.207 37 L C 2.116 178.835 176.870 -0.252 0.000 1.078 37 L CA 1.117 55.781 54.840 -0.294 0.000 0.749 37 L CB -0.130 41.634 42.059 -0.491 0.000 0.901 37 L HN 0.217 nan 8.230 nan 0.000 0.433 38 L N -0.353 120.728 121.223 -0.236 0.000 2.027 38 L HA -0.219 4.115 4.340 -0.009 0.000 0.206 38 L C 2.599 179.301 176.870 -0.282 0.000 1.074 38 L CA 1.424 56.100 54.840 -0.272 0.000 0.745 38 L CB -0.596 41.229 42.059 -0.389 0.000 0.898 38 L HN 0.183 nan 8.230 nan 0.000 0.433 39 K N 0.134 120.422 120.400 -0.186 0.000 2.209 39 K HA -0.144 4.171 4.320 -0.009 0.000 0.204 39 K C 2.323 178.876 176.600 -0.078 0.000 1.048 39 K CA 1.529 57.739 56.287 -0.129 0.000 0.940 39 K CB -0.192 32.272 32.500 -0.060 0.000 0.729 39 K HN 0.392 nan 8.250 nan 0.000 0.451 40 S N 0.606 116.279 115.700 -0.044 0.000 2.419 40 S HA -0.087 4.377 4.470 -0.009 0.000 0.233 40 S C 1.611 176.239 174.600 0.047 0.000 1.016 40 S CA 1.130 59.343 58.200 0.022 0.000 0.974 40 S CB -0.355 62.893 63.200 0.081 0.000 0.786 40 S HN 0.132 nan 8.310 nan 0.000 0.492 41 V N -2.533 117.401 119.914 0.033 0.000 3.043 41 V HA 0.798 4.912 4.120 -0.009 0.000 0.357 41 V C 1.312 177.455 176.094 0.081 0.000 1.372 41 V CA -0.196 62.159 62.300 0.092 0.000 1.214 41 V CB -0.854 31.077 31.823 0.181 0.000 1.224 41 V HN 0.659 nan 8.190 nan 0.000 0.507 42 G N -0.093 108.693 108.800 -0.024 0.000 2.218 42 G HA2 -0.051 3.904 3.960 -0.009 0.000 0.216 42 G HA3 -0.051 3.904 3.960 -0.009 0.000 0.216 42 G C 0.549 175.349 174.900 -0.166 0.000 0.994 42 G CA -0.013 45.080 45.100 -0.012 0.000 0.637 42 G HN 1.590 nan 8.290 nan 0.000 0.505 43 A N 0.426 122.919 122.820 -0.546 0.000 2.567 43 A HA 0.487 4.802 4.320 -0.009 0.000 0.240 43 A C 1.233 178.768 177.584 -0.082 0.000 1.053 43 A CA 1.346 53.049 52.037 -0.556 0.000 0.755 43 A CB 0.224 18.823 19.000 -0.669 0.000 0.978 43 A HN 0.418 nan 8.150 nan 0.000 0.507 44 Q N 1.068 120.903 119.800 0.058 0.000 2.189 44 Q HA 0.134 4.469 4.340 -0.009 0.000 0.223 44 Q C -0.082 175.917 176.000 -0.002 0.000 0.828 44 Q CA 0.550 56.374 55.803 0.034 0.000 0.967 44 Q CB 0.527 29.284 28.738 0.032 0.000 1.139 44 Q HN 0.812 nan 8.270 nan 0.000 0.497 45 K N 0.129 120.500 120.400 -0.047 0.000 2.316 45 K HA 0.312 4.627 4.320 -0.009 0.000 0.234 45 K C -0.001 176.457 176.600 -0.237 0.000 1.054 45 K CA -0.748 55.378 56.287 -0.268 0.000 0.879 45 K CB 1.084 33.235 32.500 -0.581 0.000 1.252 45 K HN -0.277 nan 8.250 nan 0.000 0.471 46 D N 0.383 120.645 120.400 -0.231 0.000 2.392 46 D HA -0.005 4.630 4.640 -0.009 0.000 0.206 46 D C 0.039 176.273 176.300 -0.108 0.000 1.046 46 D CA 0.812 54.759 54.000 -0.088 0.000 0.865 46 D CB 0.658 41.427 40.800 -0.051 0.000 0.969 46 D HN 0.644 nan 8.370 nan 0.000 0.509 47 T N -2.334 112.024 114.554 -0.327 0.000 2.903 47 T HA 0.670 5.014 4.350 -0.009 0.000 0.299 47 T C -0.901 173.504 174.700 -0.492 0.000 1.093 47 T CA -0.726 61.252 62.100 -0.204 0.000 1.002 47 T CB 2.151 70.959 68.868 -0.100 0.000 1.127 47 T HN -0.129 nan 8.240 nan 0.000 0.488 48 Y N -0.480 119.849 120.300 0.048 0.000 2.689 48 Y HA 0.642 5.187 4.550 -0.008 0.000 0.333 48 Y C 0.679 176.613 175.900 0.056 0.000 1.190 48 Y CA -1.126 57.014 58.100 0.065 0.000 1.063 48 Y CB 1.735 40.252 38.460 0.095 0.000 1.294 48 Y HN 1.002 nan 8.280 nan 0.000 0.466 49 T N -1.903 112.793 114.554 0.238 0.000 2.912 49 T HA 0.241 4.586 4.350 -0.009 0.000 0.280 49 T C 0.902 175.687 174.700 0.143 0.000 0.989 49 T CA -0.830 61.361 62.100 0.151 0.000 0.995 49 T CB 0.851 69.785 68.868 0.110 0.000 1.077 49 T HN 0.554 nan 8.240 nan 0.000 0.531 50 M N 0.289 119.950 119.600 0.103 0.000 2.159 50 M HA -0.019 4.456 4.480 -0.009 0.000 0.263 50 M C 2.203 178.512 176.300 0.015 0.000 1.063 50 M CA 1.604 56.913 55.300 0.016 0.000 1.110 50 M CB -1.312 31.304 32.600 0.026 0.000 1.374 50 M HN 0.847 nan 8.290 nan 0.000 0.411 51 K N 0.562 121.007 120.400 0.075 0.000 2.103 51 K HA -0.196 4.118 4.320 -0.009 0.000 0.207 51 K C 1.698 178.331 176.600 0.054 0.000 1.048 51 K CA 1.627 57.954 56.287 0.067 0.000 0.930 51 K CB 0.079 32.616 32.500 0.063 0.000 0.716 51 K HN 0.403 nan 8.250 nan 0.000 0.444 52 E N -0.266 119.979 120.200 0.076 0.000 2.107 52 E HA -0.123 4.222 4.350 -0.009 0.000 0.191 52 E C 1.955 178.592 176.600 0.061 0.000 0.982 52 E CA 1.013 57.459 56.400 0.076 0.000 0.809 52 E CB 0.169 30.031 29.700 0.270 0.000 0.756 52 E HN 0.084 nan 8.360 nan 0.000 0.459 53 V N 1.622 121.548 119.914 0.021 0.000 2.343 53 V HA -0.239 3.876 4.120 -0.009 0.000 0.247 53 V C 2.210 178.272 176.094 -0.053 0.000 1.051 53 V CA 1.211 63.471 62.300 -0.067 0.000 1.036 53 V CB -0.321 31.430 31.823 -0.120 0.000 0.654 53 V HN 0.322 nan 8.190 nan 0.000 0.451 54 L N -1.064 120.120 121.223 -0.065 0.000 2.141 54 L HA -0.138 4.197 4.340 -0.009 0.000 0.209 54 L C 2.280 179.124 176.870 -0.044 0.000 1.094 54 L CA 2.020 56.824 54.840 -0.060 0.000 0.763 54 L CB -1.274 40.757 42.059 -0.047 0.000 0.908 54 L HN 0.432 nan 8.230 nan 0.000 0.437 55 F N 0.223 120.075 119.950 -0.163 0.000 2.051 55 F HA -0.285 4.236 4.527 -0.010 0.000 0.296 55 F C 2.531 178.203 175.800 -0.213 0.000 1.122 55 F CA 1.615 59.472 58.000 -0.239 0.000 1.201 55 F CB -0.587 38.158 39.000 -0.424 0.000 0.978 55 F HN -0.014 nan 8.300 nan 0.000 0.472 56 Y N 0.041 120.308 120.300 -0.056 0.000 2.224 56 Y HA -0.190 4.356 4.550 -0.007 0.000 0.289 56 Y C 2.282 178.090 175.900 -0.153 0.000 1.146 56 Y CA 1.356 59.378 58.100 -0.129 0.000 1.182 56 Y CB -1.238 37.204 38.460 -0.029 0.000 0.983 56 Y HN 0.203 nan 8.280 nan 0.000 0.524 57 L N 0.085 121.312 121.223 0.007 0.000 2.046 57 L HA -0.063 4.272 4.340 -0.009 0.000 0.208 57 L C 2.350 179.237 176.870 0.029 0.000 1.077 57 L CA 2.139 56.982 54.840 0.005 0.000 0.747 57 L CB -1.335 40.714 42.059 -0.017 0.000 0.896 57 L HN 0.207 nan 8.230 nan 0.000 0.432 58 G N -1.412 107.339 108.800 -0.081 0.000 2.421 58 G HA2 -0.259 3.696 3.960 -0.009 0.000 0.216 58 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.216 58 G C 1.387 176.216 174.900 -0.118 0.000 1.171 58 G CA 0.508 45.549 45.100 -0.097 0.000 0.775 58 G HN 0.427 nan 8.290 nan 0.000 0.543 59 Q N -0.415 119.233 119.800 -0.253 0.000 2.096 59 Q HA -0.165 4.170 4.340 -0.009 0.000 0.204 59 Q C 2.164 178.158 176.000 -0.011 0.000 0.982 59 Q CA 1.368 57.062 55.803 -0.183 0.000 0.850 59 Q CB -0.619 27.967 28.738 -0.253 0.000 0.901 59 Q HN 0.678 nan 8.270 nan 0.000 0.422 60 Y N 1.017 121.273 120.300 -0.073 0.000 2.097 60 Y HA -0.218 4.327 4.550 -0.010 0.000 0.282 60 Y C 2.129 178.016 175.900 -0.022 0.000 1.152 60 Y CA 1.554 59.631 58.100 -0.038 0.000 1.136 60 Y CB -0.340 38.094 38.460 -0.044 0.000 0.975 60 Y HN 0.013 nan 8.280 nan 0.000 0.498 61 I N -0.799 119.811 120.570 0.066 0.000 2.202 61 I HA -0.316 3.848 4.170 -0.009 0.000 0.242 61 I C 2.421 178.563 176.117 0.042 0.000 1.091 61 I CA 1.533 62.846 61.300 0.022 0.000 1.368 61 I CB -0.418 37.658 38.000 0.127 0.000 1.058 61 I HN 0.347 nan 8.210 nan 0.000 0.410 62 M N 0.867 120.505 119.600 0.064 0.000 2.065 62 M HA -0.197 4.278 4.480 -0.009 0.000 0.259 62 M C 2.320 178.658 176.300 0.063 0.000 1.071 62 M CA 2.183 57.559 55.300 0.126 0.000 1.109 62 M CB -0.943 31.664 32.600 0.011 0.000 1.313 62 M HN 0.067 nan 8.290 nan 0.000 0.408 63 T N 0.846 115.381 114.554 -0.031 0.000 2.665 63 T HA -0.171 4.173 4.350 -0.009 0.000 0.268 63 T C 1.619 176.245 174.700 -0.122 0.000 1.035 63 T CA 1.865 63.926 62.100 -0.065 0.000 1.151 63 T CB -0.259 68.565 68.868 -0.073 0.000 0.862 63 T HN 0.460 nan 8.240 nan 0.000 0.438 64 K N 0.495 120.760 120.400 -0.225 0.000 2.487 64 K HA 0.168 4.483 4.320 -0.009 0.000 0.192 64 K C 0.206 176.676 176.600 -0.216 0.000 1.027 64 K CA -0.022 56.113 56.287 -0.255 0.000 1.054 64 K CB 0.141 32.391 32.500 -0.418 0.000 0.824 64 K HN 0.261 nan 8.250 nan 0.000 0.510 65 R N 0.573 120.952 120.500 -0.201 0.000 3.333 65 R HA -0.178 4.157 4.340 -0.009 0.000 0.256 65 R C 0.512 176.534 176.300 -0.463 0.000 1.010 65 R CA 0.082 55.930 56.100 -0.419 0.000 0.680 65 R CB -2.405 27.677 30.300 -0.364 0.000 1.102 65 R HN 0.243 nan 8.270 nan 0.000 0.440 66 L N -0.082 120.974 121.223 -0.279 0.000 2.395 66 L HA -0.011 4.324 4.340 -0.009 0.000 0.218 66 L C 1.209 177.961 176.870 -0.196 0.000 1.130 66 L CA 0.377 55.113 54.840 -0.173 0.000 0.826 66 L CB -0.343 41.663 42.059 -0.087 0.000 0.941 66 L HN 0.315 nan 8.230 nan 0.000 0.451 67 Y N -1.387 118.820 120.300 -0.155 0.000 2.314 67 Y HA 0.261 4.810 4.550 -0.002 0.000 0.334 67 Y C 0.375 176.171 175.900 -0.174 0.000 1.266 67 Y CA -1.630 56.321 58.100 -0.247 0.000 1.391 67 Y CB 0.026 38.372 38.460 -0.189 0.000 1.306 67 Y HN -0.109 nan 8.280 nan 0.000 0.558 68 D N 1.811 122.142 120.400 -0.115 0.000 2.351 68 D HA -0.012 4.622 4.640 -0.009 0.000 0.251 68 D C 0.407 176.782 176.300 0.125 0.000 1.137 68 D CA 0.011 54.018 54.000 0.011 0.000 0.879 68 D CB 0.961 41.733 40.800 -0.047 0.000 1.181 68 D HN 0.869 nan 8.370 nan 0.000 0.448 69 E N 2.683 122.931 120.200 0.080 0.000 2.160 69 E HA -0.216 4.129 4.350 -0.009 0.000 0.195 69 E C 1.207 177.873 176.600 0.111 0.000 0.991 69 E CA 1.069 57.537 56.400 0.114 0.000 0.810 69 E CB 0.291 30.018 29.700 0.045 0.000 0.742 69 E HN 0.270 nan 8.360 nan 0.000 0.466 70 K N 0.423 120.872 120.400 0.082 0.000 2.128 70 K HA 0.044 4.359 4.320 -0.009 0.000 0.202 70 K C 0.468 177.110 176.600 0.071 0.000 1.050 70 K CA 0.756 57.083 56.287 0.067 0.000 0.966 70 K CB 0.588 33.120 32.500 0.054 0.000 0.759 70 K HN -0.076 nan 8.250 nan 0.000 0.454 71 Q N 0.939 120.775 119.800 0.060 0.000 2.700 71 Q HA 0.156 4.491 4.340 -0.009 0.000 0.249 71 Q C -0.445 175.554 176.000 -0.002 0.000 1.033 71 Q CA -0.193 55.647 55.803 0.063 0.000 0.804 71 Q CB 1.472 30.224 28.738 0.023 0.000 1.164 71 Q HN 0.223 nan 8.270 nan 0.000 0.500 72 Q N 0.675 120.516 119.800 0.068 0.000 2.561 72 Q HA -0.164 4.170 4.340 -0.009 0.000 0.217 72 Q C 1.251 177.225 176.000 -0.043 0.000 0.980 72 Q CA 0.883 56.699 55.803 0.021 0.000 0.927 72 Q CB 0.042 28.718 28.738 -0.103 0.000 0.980 72 Q HN 0.679 nan 8.270 nan 0.000 0.525 73 H N -0.803 118.221 119.070 -0.077 0.000 2.563 73 H HA 0.142 4.697 4.556 -0.001 0.000 0.264 73 H C 0.411 175.658 175.328 -0.135 0.000 0.957 73 H CA -0.238 55.764 56.048 -0.077 0.000 1.173 73 H CB 0.301 30.044 29.762 -0.033 0.000 1.420 73 H HN 0.021 nan 8.280 nan 0.000 0.551 74 I N 3.052 123.218 120.570 -0.673 0.000 2.325 74 I HA 0.144 4.309 4.170 -0.009 0.000 0.291 74 I C -0.040 175.645 176.117 -0.720 0.000 1.019 74 I CA -0.745 60.136 61.300 -0.698 0.000 1.302 74 I CB 1.513 39.099 38.000 -0.689 0.000 1.401 74 I HN -0.107 nan 8.210 nan 0.000 0.485 75 V N 7.975 127.389 119.914 -0.833 0.000 2.459 75 V HA 0.344 4.459 4.120 -0.009 0.000 0.295 75 V C -0.720 174.927 176.094 -0.745 0.000 1.029 75 V CA -0.720 61.089 62.300 -0.819 0.000 0.874 75 V CB 1.619 32.804 31.823 -1.062 0.000 0.985 75 V HN 0.380 nan 8.190 nan 0.000 0.438 76 Y N 3.213 123.377 120.300 -0.227 0.000 2.328 76 Y HA 0.466 5.013 4.550 -0.006 0.000 0.337 76 Y C 0.880 176.736 175.900 -0.073 0.000 1.008 76 Y CA -1.186 56.835 58.100 -0.131 0.000 1.129 76 Y CB 1.355 39.751 38.460 -0.107 0.000 1.185 76 Y HN 0.787 nan 8.280 nan 0.000 0.476 77 C N -2.110 117.279 119.300 0.149 0.000 3.626 77 C HA 0.193 4.648 4.460 -0.009 0.000 0.276 77 C C 1.867 176.921 174.990 0.107 0.000 1.694 77 C CA -0.043 59.049 59.018 0.124 0.000 1.785 77 C CB -1.060 26.779 27.740 0.166 0.000 3.152 77 C HN 0.853 nan 8.230 nan 0.000 0.571 78 S N 1.821 117.582 115.700 0.101 0.000 2.419 78 S HA -0.160 4.305 4.470 -0.009 0.000 0.235 78 S C 0.677 175.302 174.600 0.043 0.000 1.019 78 S CA 1.685 59.927 58.200 0.069 0.000 0.982 78 S CB -0.872 62.356 63.200 0.048 0.000 0.789 78 S HN 0.821 nan 8.310 nan 0.000 0.490 79 N N 1.502 120.222 118.700 0.032 0.000 2.610 79 N HA 0.338 5.073 4.740 -0.009 0.000 0.309 79 N C -1.282 174.243 175.510 0.024 0.000 1.536 79 N CA -0.200 52.860 53.050 0.018 0.000 0.954 79 N CB 0.584 39.069 38.487 -0.003 0.000 1.310 79 N HN 0.371 nan 8.380 nan 0.000 0.502 80 D N 0.379 120.804 120.400 0.041 0.000 2.661 80 D HA 0.066 4.701 4.640 -0.009 0.000 0.228 80 D C 0.498 176.830 176.300 0.052 0.000 1.210 80 D CA -0.606 53.428 54.000 0.057 0.000 0.826 80 D CB 2.196 43.042 40.800 0.077 0.000 1.542 80 D HN -0.060 nan 8.370 nan 0.000 0.447 81 L N 3.422 124.680 121.223 0.059 0.000 2.127 81 L HA -0.126 4.209 4.340 -0.009 0.000 0.211 81 L C 2.035 178.884 176.870 -0.035 0.000 1.089 81 L CA 1.642 56.490 54.840 0.014 0.000 0.757 81 L CB -0.631 41.429 42.059 0.001 0.000 0.899 81 L HN 0.566 nan 8.230 nan 0.000 0.434 82 L N -0.138 121.061 121.223 -0.040 0.000 2.079 82 L HA -0.034 4.301 4.340 -0.009 0.000 0.210 82 L C 2.308 179.093 176.870 -0.141 0.000 1.081 82 L CA 2.031 56.754 54.840 -0.195 0.000 0.752 82 L CB -1.421 40.554 42.059 -0.141 0.000 0.896 82 L HN 0.313 nan 8.230 nan 0.000 0.433 83 G N -1.225 107.577 108.800 0.004 0.000 2.418 83 G HA2 -0.243 3.712 3.960 -0.009 0.000 0.217 83 G HA3 -0.243 3.712 3.960 -0.009 0.000 0.217 83 G C 1.296 176.243 174.900 0.079 0.000 1.158 83 G CA 0.774 45.920 45.100 0.077 0.000 0.771 83 G HN 0.433 nan 8.290 nan 0.000 0.545 84 D N 0.483 120.910 120.400 0.045 0.000 2.144 84 D HA -0.041 4.594 4.640 -0.009 0.000 0.200 84 D C 2.632 178.970 176.300 0.062 0.000 0.978 84 D CA 0.447 54.475 54.000 0.047 0.000 0.833 84 D CB -0.041 40.775 40.800 0.027 0.000 0.961 84 D HN 0.297 nan 8.370 nan 0.000 0.470 85 L N -0.364 120.888 121.223 0.048 0.000 2.072 85 L HA -0.099 4.236 4.340 -0.009 0.000 0.205 85 L C 2.162 179.207 176.870 0.292 0.000 1.079 85 L CA 0.713 55.615 54.840 0.103 0.000 0.752 85 L CB -0.237 41.833 42.059 0.018 0.000 0.906 85 L HN -0.046 nan 8.230 nan 0.000 0.436 86 F N 0.158 120.086 119.950 -0.036 0.000 2.664 86 F HA 0.214 4.735 4.527 -0.011 0.000 0.296 86 F C 1.921 177.710 175.800 -0.019 0.000 1.125 86 F CA 0.389 58.351 58.000 -0.063 0.000 1.444 86 F CB -0.853 38.075 39.000 -0.119 0.000 1.114 86 F HN 0.199 nan 8.300 nan 0.000 0.576 87 G N 0.952 109.871 108.800 0.198 0.000 2.160 87 G HA2 -0.163 3.792 3.960 -0.009 0.000 0.251 87 G HA3 -0.163 3.792 3.960 -0.009 0.000 0.251 87 G C -0.013 174.965 174.900 0.130 0.000 1.008 87 G CA 0.403 45.578 45.100 0.124 0.000 0.724 87 G HN 0.581 nan 8.290 nan 0.000 0.514 88 V N -4.073 115.952 119.914 0.185 0.000 3.078 88 V HA 0.902 5.017 4.120 -0.009 0.000 0.311 88 V C -1.312 174.906 176.094 0.207 0.000 1.138 88 V CA -1.307 61.108 62.300 0.193 0.000 1.007 88 V CB 2.063 34.034 31.823 0.246 0.000 1.045 88 V HN -0.033 nan 8.190 nan 0.000 0.432 89 P HA 0.139 nan 4.420 nan 0.000 0.230 89 P C 0.362 177.783 177.300 0.201 0.000 1.168 89 P CA 1.063 64.258 63.100 0.157 0.000 0.793 89 P CB 0.532 32.301 31.700 0.114 0.000 0.851 90 S N -0.686 115.154 115.700 0.235 0.000 2.615 90 S HA 0.668 5.132 4.470 -0.009 0.000 0.268 90 S C -1.208 173.552 174.600 0.266 0.000 1.146 90 S CA -0.874 57.428 58.200 0.169 0.000 0.818 90 S CB 0.994 64.277 63.200 0.138 0.000 1.111 90 S HN 0.124 nan 8.310 nan 0.000 0.465 91 F N -1.559 118.421 119.950 0.050 0.000 2.713 91 F HA 0.850 5.371 4.527 -0.009 0.000 0.311 91 F C -0.714 175.098 175.800 0.019 0.000 1.141 91 F CA -0.787 57.252 58.000 0.066 0.000 0.939 91 F CB 1.240 40.325 39.000 0.142 0.000 1.325 91 F HN 0.742 nan 8.300 nan 0.000 0.453 92 S N 0.737 116.583 115.700 0.244 0.000 2.442 92 S HA 0.470 4.934 4.470 -0.009 0.000 0.297 92 S C 0.493 175.296 174.600 0.339 0.000 1.131 92 S CA -0.521 57.783 58.200 0.173 0.000 1.092 92 S CB 1.384 64.716 63.200 0.220 0.000 0.998 92 S HN 0.678 nan 8.310 nan 0.000 0.478 93 V N 6.336 126.414 119.914 0.273 0.000 2.867 93 V HA -0.103 4.011 4.120 -0.009 0.000 0.260 93 V C 2.101 178.397 176.094 0.337 0.000 1.099 93 V CA 1.587 64.086 62.300 0.332 0.000 1.122 93 V CB -0.636 31.318 31.823 0.219 0.000 0.708 93 V HN 0.810 nan 8.190 nan 0.000 0.490 94 K N 0.182 120.739 120.400 0.261 0.000 2.432 94 K HA -0.013 4.302 4.320 -0.009 0.000 0.196 94 K C 0.488 177.094 176.600 0.011 0.000 1.038 94 K CA 0.384 56.743 56.287 0.121 0.000 0.986 94 K CB 0.080 32.593 32.500 0.021 0.000 0.782 94 K HN 0.457 nan 8.250 nan 0.000 0.485 95 E N 1.258 121.544 120.200 0.143 0.000 2.028 95 E HA 0.039 4.384 4.350 -0.009 0.000 0.275 95 E C 0.162 176.867 176.600 0.175 0.000 1.171 95 E CA 0.036 56.490 56.400 0.090 0.000 1.186 95 E CB -0.142 29.628 29.700 0.117 0.000 1.256 95 E HN 0.410 nan 8.360 nan 0.000 0.474 96 H N 0.507 119.616 119.070 0.064 0.000 2.289 96 H HA -0.198 4.349 4.556 -0.014 0.000 0.296 96 H C 2.181 177.542 175.328 0.056 0.000 1.091 96 H CA 1.441 57.527 56.048 0.064 0.000 1.274 96 H CB 0.241 30.008 29.762 0.008 0.000 1.364 96 H HN 0.118 nan 8.280 nan 0.000 0.490 97 R N 1.882 122.461 120.500 0.131 0.000 2.091 97 R HA -0.102 4.232 4.340 -0.009 0.000 0.238 97 R C 1.913 178.262 176.300 0.082 0.000 1.136 97 R CA 1.560 57.705 56.100 0.075 0.000 0.959 97 R CB -0.195 30.123 30.300 0.031 0.000 0.856 97 R HN 0.261 nan 8.270 nan 0.000 0.437 98 K N -0.265 120.164 120.400 0.048 0.000 2.057 98 K HA -0.075 4.240 4.320 -0.009 0.000 0.207 98 K C 2.123 178.650 176.600 -0.121 0.000 1.049 98 K CA 1.768 58.047 56.287 -0.014 0.000 0.931 98 K CB -0.229 32.273 32.500 0.003 0.000 0.714 98 K HN 0.208 nan 8.250 nan 0.000 0.440 99 I N -0.123 120.391 120.570 -0.093 0.000 2.179 99 I HA -0.299 3.866 4.170 -0.009 0.000 0.242 99 I C 2.031 177.957 176.117 -0.318 0.000 1.088 99 I CA 1.318 62.449 61.300 -0.282 0.000 1.357 99 I CB -0.265 37.696 38.000 -0.065 0.000 1.051 99 I HN 0.120 nan 8.210 nan 0.000 0.409 100 Y N 1.266 121.414 120.300 -0.253 0.000 2.181 100 Y HA -0.265 4.279 4.550 -0.010 0.000 0.288 100 Y C 2.892 178.600 175.900 -0.319 0.000 1.146 100 Y CA 1.916 59.813 58.100 -0.339 0.000 1.164 100 Y CB -0.966 37.381 38.460 -0.189 0.000 0.982 100 Y HN 0.135 nan 8.280 nan 0.000 0.515 101 T N 0.002 114.577 114.554 0.034 0.000 2.720 101 T HA -0.250 4.095 4.350 -0.009 0.000 0.268 101 T C 1.979 176.619 174.700 -0.101 0.000 1.037 101 T CA 1.842 63.990 62.100 0.081 0.000 1.144 101 T CB -0.353 68.537 68.868 0.038 0.000 0.864 101 T HN 0.298 nan 8.240 nan 0.000 0.444 102 M N 0.068 119.453 119.600 -0.358 0.000 2.229 102 M HA 0.052 4.527 4.480 -0.009 0.000 0.264 102 M C 2.154 178.134 176.300 -0.533 0.000 1.063 102 M CA 1.384 56.340 55.300 -0.573 0.000 1.114 102 M CB -0.492 31.388 32.600 -1.200 0.000 1.387 102 M HN 0.221 nan 8.290 nan 0.000 0.420 103 I N -1.165 119.074 120.570 -0.552 0.000 2.286 103 I HA -0.263 3.902 4.170 -0.009 0.000 0.245 103 I C 2.034 178.033 176.117 -0.197 0.000 1.104 103 I CA 1.161 62.246 61.300 -0.357 0.000 1.397 103 I CB -0.355 37.344 38.000 -0.503 0.000 1.072 103 I HN 0.165 nan 8.210 nan 0.000 0.417 104 Y N 1.138 121.359 120.300 -0.131 0.000 2.315 104 Y HA -0.184 4.362 4.550 -0.008 0.000 0.288 104 Y C 2.414 178.288 175.900 -0.044 0.000 1.154 104 Y CA 1.080 59.142 58.100 -0.064 0.000 1.229 104 Y CB -0.619 37.822 38.460 -0.032 0.000 0.980 104 Y HN 0.076 nan 8.280 nan 0.000 0.540 105 R N -0.174 120.381 120.500 0.092 0.000 2.307 105 R HA 0.001 4.335 4.340 -0.009 0.000 0.199 105 R C 0.756 177.084 176.300 0.046 0.000 1.000 105 R CA 0.559 56.691 56.100 0.053 0.000 1.023 105 R CB -0.081 30.230 30.300 0.020 0.000 0.908 105 R HN 0.328 nan 8.270 nan 0.000 0.473 106 N N 0.485 119.211 118.700 0.044 0.000 2.234 106 N HA 0.105 4.840 4.740 -0.009 0.000 0.227 106 N C -0.748 174.786 175.510 0.040 0.000 1.151 106 N CA 0.176 53.250 53.050 0.040 0.000 0.865 106 N CB 0.874 39.389 38.487 0.045 0.000 1.066 106 N HN 0.029 nan 8.380 nan 0.000 0.515 107 L N -3.614 117.646 121.223 0.062 0.000 2.720 107 L HA 0.636 4.971 4.340 -0.009 0.000 0.261 107 L C -1.040 175.882 176.870 0.088 0.000 1.046 107 L CA -1.143 53.741 54.840 0.073 0.000 0.886 107 L CB 1.085 43.191 42.059 0.078 0.000 1.493 107 L HN -0.371 nan 8.230 nan 0.000 0.407 108 V N 0.863 120.824 119.914 0.079 0.000 2.495 108 V HA 0.579 4.694 4.120 -0.009 0.000 0.298 108 V C -0.070 176.070 176.094 0.076 0.000 1.031 108 V CA -0.807 61.531 62.300 0.064 0.000 0.871 108 V CB 1.730 33.579 31.823 0.043 0.000 0.988 108 V HN 0.628 nan 8.190 nan 0.000 0.432 109 V N 5.951 125.904 119.914 0.064 0.000 2.479 109 V HA 0.082 4.197 4.120 -0.009 0.000 0.281 109 V C 1.057 177.178 176.094 0.045 0.000 1.031 109 V CA 0.322 62.662 62.300 0.067 0.000 1.038 109 V CB 1.220 33.060 31.823 0.027 0.000 0.981 109 V HN 0.765 nan 8.190 nan 0.000 0.478 110 V N 3.862 123.808 119.914 0.053 0.000 2.341 110 V HA 0.089 4.204 4.120 -0.009 0.000 0.240 110 V C 0.728 176.840 176.094 0.029 0.000 1.035 110 V CA 1.106 63.428 62.300 0.036 0.000 1.033 110 V CB -0.246 31.599 31.823 0.036 0.000 0.678 110 V HN 0.922 nan 8.190 nan 0.000 0.464 111 N N -0.232 118.490 118.700 0.038 0.000 2.397 111 N HA 0.328 5.063 4.740 -0.009 0.000 0.291 111 N C -0.860 174.674 175.510 0.040 0.000 1.065 111 N CA -0.437 52.632 53.050 0.031 0.000 0.884 111 N CB 2.048 40.551 38.487 0.026 0.000 1.551 111 N HN 0.364 nan 8.380 nan 0.000 0.487 112 Q N 0.000 119.818 119.800 0.029 0.000 2.315 112 Q HA 0.000 4.335 4.340 -0.009 0.000 0.214 112 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 112 Q CB 0.000 28.746 28.738 0.014 0.000 1.108 112 Q HN 0.000 nan 8.270 nan 0.000 0.481