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 1zpq_1_B DATA FIRST_RESID 7 DATA SEQUENCE RNEALRIESA LLNKIAMLGT EKTAEAVGVD KSQISRWKRD WIPKFSMLLA DATA SEQUENCE VLEWGVVDDD MARLARQVAA ILTNK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.000 7 R C 0.000 176.307 176.300 0.012 0.000 0.000 7 R CA 0.000 56.104 56.100 0.007 0.000 0.000 7 R CB 0.000 30.305 30.300 0.008 0.000 0.000 8 N N 1.025 119.734 118.700 0.016 0.000 3.255 8 N HA 0.194 4.934 4.740 -0.000 0.000 0.359 8 N C 0.431 175.953 175.510 0.020 0.000 1.463 8 N CA 0.194 53.256 53.050 0.020 0.000 0.695 8 N CB 0.786 39.289 38.487 0.026 0.000 1.581 8 N HN 0.240 nan 8.380 nan 0.000 0.622 9 E N -0.229 119.986 120.200 0.026 0.000 2.472 9 E HA 0.053 4.403 4.350 -0.000 0.000 0.200 9 E C 1.142 177.760 176.600 0.030 0.000 1.046 9 E CA 0.886 57.302 56.400 0.027 0.000 0.871 9 E CB -0.180 29.539 29.700 0.032 0.000 0.806 9 E HN 0.481 nan 8.360 nan 0.000 0.533 10 A N 1.334 124.174 122.820 0.032 0.000 2.023 10 A HA -0.237 4.083 4.320 -0.000 0.000 0.223 10 A C 2.102 179.696 177.584 0.016 0.000 1.180 10 A CA 1.547 53.602 52.037 0.030 0.000 0.659 10 A CB -0.591 18.427 19.000 0.030 0.000 0.817 10 A HN 0.355 nan 8.150 nan 0.000 0.466 11 L N -0.637 120.592 121.223 0.009 0.000 2.056 11 L HA -0.073 4.267 4.340 -0.000 0.000 0.207 11 L C 2.496 179.365 176.870 -0.001 0.000 1.078 11 L CA 2.136 56.976 54.840 -0.001 0.000 0.749 11 L CB -0.900 41.157 42.059 -0.002 0.000 0.901 11 L HN 0.541 nan 8.230 nan 0.000 0.433 12 R N -0.648 119.857 120.500 0.009 0.000 2.096 12 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 12 R C 2.306 178.615 176.300 0.014 0.000 1.127 12 R CA 1.486 57.593 56.100 0.011 0.000 0.968 12 R CB -0.192 30.120 30.300 0.020 0.000 0.861 12 R HN 0.333 nan 8.270 nan 0.000 0.440 13 I N 0.384 120.966 120.570 0.020 0.000 2.233 13 I HA -0.214 3.955 4.170 -0.000 0.000 0.243 13 I C 2.477 178.596 176.117 0.003 0.000 1.093 13 I CA 1.251 62.566 61.300 0.024 0.000 1.380 13 I CB -0.278 37.744 38.000 0.038 0.000 1.067 13 I HN 0.328 nan 8.210 nan 0.000 0.413 14 E N 0.515 120.710 120.200 -0.009 0.000 2.070 14 E HA -0.316 4.034 4.350 -0.000 0.000 0.197 14 E C 2.249 178.820 176.600 -0.047 0.000 1.004 14 E CA 1.927 58.305 56.400 -0.037 0.000 0.805 14 E CB -0.080 29.594 29.700 -0.043 0.000 0.744 14 E HN 0.353 nan 8.360 nan 0.000 0.451 15 S N -0.340 115.341 115.700 -0.031 0.000 2.356 15 S HA -0.181 4.289 4.470 -0.000 0.000 0.223 15 S C 2.028 176.613 174.600 -0.025 0.000 1.032 15 S CA 1.442 59.624 58.200 -0.030 0.000 1.005 15 S CB -0.424 62.765 63.200 -0.017 0.000 0.867 15 S HN 0.460 nan 8.310 nan 0.000 0.449 16 A N 1.879 124.693 122.820 -0.011 0.000 1.851 16 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 16 A C 2.278 179.855 177.584 -0.012 0.000 1.195 16 A CA 1.753 53.789 52.037 -0.001 0.000 0.622 16 A CB -1.133 17.877 19.000 0.017 0.000 0.831 16 A HN 0.594 nan 8.150 nan 0.000 0.444 17 L N -0.655 120.554 121.223 -0.022 0.000 2.079 17 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 17 L C 2.507 179.336 176.870 -0.069 0.000 1.081 17 L CA 1.058 55.877 54.840 -0.035 0.000 0.752 17 L CB -0.612 41.420 42.059 -0.044 0.000 0.896 17 L HN 0.373 nan 8.230 nan 0.000 0.433 18 L N -0.418 120.749 121.223 -0.093 0.000 2.156 18 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 18 L C 2.250 179.080 176.870 -0.066 0.000 1.095 18 L CA 0.669 55.437 54.840 -0.121 0.000 0.770 18 L CB -0.527 41.459 42.059 -0.122 0.000 0.914 18 L HN 0.358 nan 8.230 nan 0.000 0.439 19 N N 0.383 119.061 118.700 -0.037 0.000 2.216 19 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 19 N C 1.684 177.194 175.510 -0.000 0.000 1.017 19 N CA 1.001 54.042 53.050 -0.015 0.000 0.861 19 N CB -0.132 38.351 38.487 -0.007 0.000 0.986 19 N HN 0.319 nan 8.380 nan 0.000 0.428 20 K N 0.839 121.241 120.400 0.004 0.000 2.032 20 K HA -0.022 4.298 4.320 -0.000 0.000 0.209 20 K C 2.093 178.717 176.600 0.039 0.000 1.048 20 K CA 0.875 57.177 56.287 0.024 0.000 0.927 20 K CB -0.204 32.314 32.500 0.031 0.000 0.712 20 K HN 0.152 nan 8.250 nan 0.000 0.441 21 I N 1.243 121.830 120.570 0.029 0.000 2.142 21 I HA -0.306 3.864 4.170 -0.000 0.000 0.240 21 I C 2.599 178.760 176.117 0.074 0.000 1.078 21 I CA 1.205 62.550 61.300 0.074 0.000 1.343 21 I CB -0.521 37.469 38.000 -0.017 0.000 1.046 21 I HN 0.169 nan 8.210 nan 0.000 0.405 22 A N 0.437 123.275 122.820 0.030 0.000 1.927 22 A HA -0.296 4.024 4.320 -0.000 0.000 0.220 22 A C 2.360 179.966 177.584 0.036 0.000 1.185 22 A CA 2.107 54.162 52.037 0.030 0.000 0.639 22 A CB -0.654 18.350 19.000 0.007 0.000 0.820 22 A HN 0.383 nan 8.150 nan 0.000 0.451 23 M N -1.680 117.940 119.600 0.034 0.000 2.062 23 M HA -0.085 4.395 4.480 -0.000 0.000 0.259 23 M C 2.058 178.383 176.300 0.041 0.000 1.076 23 M CA 1.448 56.767 55.300 0.032 0.000 1.122 23 M CB -0.365 32.252 32.600 0.029 0.000 1.312 23 M HN 0.363 nan 8.290 nan 0.000 0.412 24 L N 0.013 121.267 121.223 0.052 0.000 2.191 24 L HA -0.013 4.327 4.340 -0.000 0.000 0.212 24 L C 0.845 177.754 176.870 0.065 0.000 1.103 24 L CA 1.225 56.100 54.840 0.059 0.000 0.769 24 L CB -0.859 41.244 42.059 0.075 0.000 0.908 24 L HN 0.546 nan 8.230 nan 0.000 0.438 25 G N -2.083 106.762 108.800 0.075 0.000 3.444 25 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.685 25 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.685 25 G C 0.452 175.422 174.900 0.117 0.000 1.145 25 G CA -0.218 44.928 45.100 0.076 0.000 0.973 25 G HN -0.083 nan 8.290 nan 0.000 0.525 26 T N 1.372 116.007 114.554 0.134 0.000 2.803 26 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 26 T C 1.996 176.800 174.700 0.174 0.000 1.052 26 T CA 2.153 64.390 62.100 0.228 0.000 1.136 26 T CB 0.036 69.019 68.868 0.192 0.000 0.864 26 T HN 0.639 nan 8.240 nan 0.000 0.467 27 E N 0.012 120.265 120.200 0.089 0.000 2.102 27 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 27 E C 2.350 178.956 176.600 0.011 0.000 0.971 27 E CA 0.283 56.702 56.400 0.033 0.000 0.821 27 E CB 0.089 29.804 29.700 0.025 0.000 0.777 27 E HN 0.005 nan 8.360 nan 0.000 0.460 28 K N 0.590 121.008 120.400 0.030 0.000 2.103 28 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 28 K C 1.978 178.591 176.600 0.022 0.000 1.048 28 K CA 1.464 57.764 56.287 0.022 0.000 0.930 28 K CB -0.412 32.106 32.500 0.030 0.000 0.716 28 K HN 0.105 nan 8.250 nan 0.000 0.444 29 T N 0.636 115.229 114.554 0.064 0.000 2.821 29 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 29 T C 1.873 176.550 174.700 -0.039 0.000 1.046 29 T CA 1.252 63.411 62.100 0.097 0.000 1.139 29 T CB -0.178 68.846 68.868 0.260 0.000 0.871 29 T HN 0.305 nan 8.240 nan 0.000 0.454 30 A N 1.367 124.079 122.820 -0.180 0.000 1.969 30 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 30 A C 2.203 179.632 177.584 -0.259 0.000 1.169 30 A CA 1.511 53.256 52.037 -0.486 0.000 0.635 30 A CB -0.497 18.179 19.000 -0.541 0.000 0.810 30 A HN 0.547 nan 8.150 nan 0.000 0.445 31 E N -0.436 119.681 120.200 -0.138 0.000 2.150 31 E HA -0.069 4.281 4.350 -0.000 0.000 0.193 31 E C 2.017 178.581 176.600 -0.061 0.000 0.985 31 E CA 0.826 57.175 56.400 -0.085 0.000 0.814 31 E CB -0.123 29.547 29.700 -0.049 0.000 0.752 31 E HN 0.580 nan 8.360 nan 0.000 0.466 32 A N 0.324 123.119 122.820 -0.042 0.000 1.984 32 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 32 A C 1.347 178.922 177.584 -0.014 0.000 1.173 32 A CA 0.170 52.199 52.037 -0.013 0.000 0.673 32 A CB 0.198 19.206 19.000 0.014 0.000 0.830 32 A HN 0.087 nan 8.150 nan 0.000 0.453 33 V N -1.643 118.254 119.914 -0.030 0.000 3.561 33 V HA 0.408 4.528 4.120 -0.000 0.000 0.290 33 V C 2.159 178.204 176.094 -0.082 0.000 1.052 33 V CA 0.356 62.641 62.300 -0.025 0.000 0.973 33 V CB 0.816 32.660 31.823 0.034 0.000 1.243 33 V HN 0.382 nan 8.190 nan 0.000 0.432 34 G N -0.071 108.683 108.800 -0.077 0.000 2.453 34 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.215 34 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.215 34 G C 0.620 175.429 174.900 -0.151 0.000 1.201 34 G CA 0.857 45.901 45.100 -0.093 0.000 0.784 34 G HN 0.660 nan 8.290 nan 0.000 0.545 35 V N 2.328 122.089 119.914 -0.255 0.000 2.795 35 V HA -0.024 4.095 4.120 -0.000 0.000 0.298 35 V C 0.369 176.291 176.094 -0.287 0.000 1.107 35 V CA 0.088 62.184 62.300 -0.341 0.000 1.270 35 V CB -0.181 31.098 31.823 -0.907 0.000 0.831 35 V HN 0.455 nan 8.190 nan 0.000 0.473 36 D N 4.254 124.566 120.400 -0.147 0.000 2.253 36 D HA 0.190 4.830 4.640 -0.000 0.000 0.249 36 D C 1.019 177.266 176.300 -0.089 0.000 1.049 36 D CA -0.753 53.183 54.000 -0.106 0.000 0.929 36 D CB 1.339 42.106 40.800 -0.054 0.000 1.176 36 D HN 0.490 nan 8.370 nan 0.000 0.437 37 K N 0.662 121.023 120.400 -0.066 0.000 2.228 37 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 37 K C 1.977 178.562 176.600 -0.024 0.000 1.045 37 K CA 1.481 57.744 56.287 -0.039 0.000 0.931 37 K CB -0.166 32.320 32.500 -0.023 0.000 0.727 37 K HN 0.482 nan 8.250 nan 0.000 0.458 38 S N 1.471 117.157 115.700 -0.023 0.000 2.368 38 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 38 S C 1.931 176.520 174.600 -0.018 0.000 1.044 38 S CA 1.378 59.570 58.200 -0.013 0.000 1.062 38 S CB -0.176 63.022 63.200 -0.004 0.000 0.931 38 S HN 0.300 nan 8.310 nan 0.000 0.440 39 Q N 0.355 120.143 119.800 -0.020 0.000 2.331 39 Q HA 0.236 4.576 4.340 -0.000 0.000 0.203 39 Q C 2.279 178.248 176.000 -0.052 0.000 0.944 39 Q CA 0.479 56.255 55.803 -0.045 0.000 0.892 39 Q CB -0.423 28.326 28.738 0.019 0.000 0.983 39 Q HN 0.635 nan 8.270 nan 0.000 0.482 40 I N 1.204 121.774 120.570 0.000 0.000 2.358 40 I HA -0.384 3.786 4.170 -0.000 0.000 0.257 40 I C 1.938 178.166 176.117 0.183 0.000 1.123 40 I CA 1.096 62.500 61.300 0.174 0.000 1.393 40 I CB -0.030 38.048 38.000 0.130 0.000 1.073 40 I HN 0.107 nan 8.210 nan 0.000 0.437 41 S N -0.309 115.387 115.700 -0.008 0.000 2.341 41 S HA -0.117 4.353 4.470 -0.000 0.000 0.216 41 S C 1.890 176.357 174.600 -0.221 0.000 1.034 41 S CA 0.666 58.816 58.200 -0.084 0.000 0.964 41 S CB -0.228 62.924 63.200 -0.080 0.000 0.882 41 S HN 0.275 nan 8.310 nan 0.000 0.469 42 R N 1.081 121.388 120.500 -0.323 0.000 2.159 42 R HA -0.216 4.124 4.340 -0.000 0.000 0.252 42 R C 1.749 177.487 176.300 -0.936 0.000 1.144 42 R CA 2.148 57.879 56.100 -0.616 0.000 0.961 42 R CB -1.227 28.635 30.300 -0.730 0.000 0.877 42 R HN 0.545 nan 8.270 nan 0.000 0.444 43 W N 1.438 122.120 121.300 -1.030 0.000 2.292 43 W HA -0.250 4.410 4.660 -0.000 0.000 0.330 43 W C 1.610 177.916 176.519 -0.355 0.000 1.264 43 W CA 2.357 59.304 57.345 -0.664 0.000 1.235 43 W CB -0.637 28.701 29.460 -0.204 0.000 1.164 43 W HN 0.127 nan 8.180 nan 0.000 0.461 44 K N -0.072 120.144 120.400 -0.306 0.000 2.280 44 K HA -0.144 4.176 4.320 -0.000 0.000 0.202 44 K C 1.953 178.379 176.600 -0.291 0.000 1.047 44 K CA 1.680 57.732 56.287 -0.391 0.000 0.942 44 K CB -0.269 32.061 32.500 -0.283 0.000 0.739 44 K HN 0.450 nan 8.250 nan 0.000 0.457 45 R N -0.534 119.793 120.500 -0.288 0.000 2.279 45 R HA 0.143 4.483 4.340 -0.000 0.000 0.195 45 R C 0.903 177.078 176.300 -0.210 0.000 0.905 45 R CA 0.346 56.315 56.100 -0.219 0.000 1.044 45 R CB 0.287 30.482 30.300 -0.174 0.000 1.056 45 R HN -0.009 nan 8.270 nan 0.000 0.535 46 D N -0.063 120.159 120.400 -0.297 0.000 2.725 46 D HA 0.040 4.680 4.640 -0.000 0.000 0.269 46 D C 1.443 177.688 176.300 -0.092 0.000 1.018 46 D CA 0.508 54.406 54.000 -0.169 0.000 0.956 46 D CB 0.170 40.909 40.800 -0.103 0.000 1.141 46 D HN 0.132 nan 8.370 nan 0.000 0.478 47 W N 1.802 122.951 121.300 -0.253 0.000 2.452 47 W HA 0.061 4.721 4.660 0.000 0.000 0.313 47 W C 2.194 178.399 176.519 -0.524 0.000 1.176 47 W CA -0.159 56.894 57.345 -0.487 0.000 1.350 47 W CB -1.256 28.002 29.460 -0.337 0.000 1.148 47 W HN -0.073 nan 8.180 nan 0.000 0.498 48 I N 1.142 121.609 120.570 -0.171 0.000 2.143 48 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 48 I C -0.374 175.679 176.117 -0.106 0.000 1.068 48 I CA 1.960 63.155 61.300 -0.175 0.000 1.326 48 I CB -2.778 35.049 38.000 -0.289 0.000 1.028 48 I HN -0.080 nan 8.210 nan 0.000 0.412 49 P HA -0.121 nan 4.420 nan 0.000 0.215 49 P C 1.778 179.054 177.300 -0.040 0.000 1.157 49 P CA 1.446 64.505 63.100 -0.068 0.000 0.859 49 P CB -0.087 31.567 31.700 -0.076 0.000 0.786 50 K N -0.980 119.374 120.400 -0.076 0.000 2.063 50 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 50 K C 2.112 178.776 176.600 0.107 0.000 1.048 50 K CA 1.446 57.711 56.287 -0.038 0.000 0.928 50 K CB -0.631 31.818 32.500 -0.086 0.000 0.713 50 K HN 0.225 nan 8.250 nan 0.000 0.442 51 F N 0.541 120.499 119.950 0.014 0.000 2.325 51 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 51 F C 2.459 178.230 175.800 -0.049 0.000 1.090 51 F CA -0.010 57.973 58.000 -0.029 0.000 1.392 51 F CB 0.121 39.099 39.000 -0.037 0.000 1.053 51 F HN -0.007 nan 8.300 nan 0.000 0.521 52 S N 0.146 115.936 115.700 0.151 0.000 2.423 52 S HA -0.196 4.274 4.470 -0.000 0.000 0.231 52 S C 1.797 176.436 174.600 0.065 0.000 1.014 52 S CA 0.963 59.206 58.200 0.071 0.000 0.965 52 S CB -0.184 63.033 63.200 0.030 0.000 0.785 52 S HN 0.276 nan 8.310 nan 0.000 0.495 53 M N 1.398 121.043 119.600 0.075 0.000 2.160 53 M HA 0.121 4.601 4.480 -0.000 0.000 0.264 53 M C 1.784 178.129 176.300 0.075 0.000 1.073 53 M CA 1.070 56.409 55.300 0.065 0.000 1.142 53 M CB -0.739 31.895 32.600 0.057 0.000 1.358 53 M HN 0.271 nan 8.290 nan 0.000 0.422 54 L N 0.283 121.563 121.223 0.095 0.000 2.021 54 L HA -0.222 4.117 4.340 -0.000 0.000 0.215 54 L C 2.051 178.958 176.870 0.062 0.000 1.074 54 L CA 2.057 56.942 54.840 0.075 0.000 0.760 54 L CB -0.963 41.139 42.059 0.073 0.000 0.889 54 L HN 0.447 nan 8.230 nan 0.000 0.433 55 L N -1.084 120.165 121.223 0.043 0.000 2.201 55 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 55 L C 2.591 179.548 176.870 0.145 0.000 1.105 55 L CA 0.931 55.820 54.840 0.082 0.000 0.775 55 L CB -0.916 41.142 42.059 -0.001 0.000 0.913 55 L HN 0.430 nan 8.230 nan 0.000 0.440 56 A N -0.145 122.733 122.820 0.098 0.000 1.854 56 A HA -0.122 4.198 4.320 -0.000 0.000 0.214 56 A C 2.345 179.979 177.584 0.083 0.000 1.192 56 A CA 1.416 53.505 52.037 0.087 0.000 0.611 56 A CB -0.792 18.246 19.000 0.063 0.000 0.832 56 A HN 0.122 nan 8.150 nan 0.000 0.442 57 V N -0.012 119.947 119.914 0.074 0.000 2.252 57 V HA -0.230 3.889 4.120 -0.000 0.000 0.249 57 V C 2.239 178.381 176.094 0.080 0.000 1.056 57 V CA 1.831 64.171 62.300 0.066 0.000 1.022 57 V CB -0.706 31.154 31.823 0.060 0.000 0.641 57 V HN 0.485 nan 8.190 nan 0.000 0.445 58 L N 0.239 121.528 121.223 0.110 0.000 2.700 58 L HA -0.008 4.332 4.340 -0.000 0.000 0.240 58 L C 1.315 178.275 176.870 0.151 0.000 1.162 58 L CA 0.936 55.863 54.840 0.145 0.000 0.874 58 L CB -1.976 40.216 42.059 0.222 0.000 1.001 58 L HN 0.556 nan 8.230 nan 0.000 0.447 59 E N -2.999 117.275 120.200 0.123 0.000 2.494 59 E HA -0.349 4.001 4.350 -0.000 0.000 0.249 59 E C 1.122 177.793 176.600 0.118 0.000 1.184 59 E CA 0.689 57.144 56.400 0.092 0.000 0.727 59 E CB -1.587 28.139 29.700 0.043 0.000 1.281 59 E HN 0.666 nan 8.360 nan 0.000 0.405 60 W N 0.337 121.640 121.300 0.004 0.000 2.358 60 W HA -0.232 4.428 4.660 -0.000 0.000 0.303 60 W C 1.918 178.439 176.519 0.003 0.000 1.208 60 W CA 2.742 60.087 57.345 0.001 0.000 1.274 60 W CB -0.458 29.002 29.460 -0.000 0.000 1.138 60 W HN 0.437 nan 8.180 nan 0.000 0.515 61 G N 0.376 109.337 108.800 0.268 0.000 2.779 61 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.230 61 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.230 61 G C 0.368 175.404 174.900 0.226 0.000 1.243 61 G CA 0.601 45.821 45.100 0.200 0.000 0.769 61 G HN 0.255 nan 8.290 nan 0.000 0.516 62 V N 1.128 121.252 119.914 0.350 0.000 2.964 62 V HA 0.140 4.260 4.120 -0.000 0.000 0.286 62 V C 1.003 177.187 176.094 0.150 0.000 1.363 62 V CA 1.385 63.836 62.300 0.252 0.000 1.411 62 V CB 0.560 32.597 31.823 0.358 0.000 0.835 62 V HN 0.792 nan 8.190 nan 0.000 0.487 63 V N 4.009 123.981 119.914 0.097 0.000 3.074 63 V HA 0.380 4.500 4.120 -0.000 0.000 0.314 63 V C -0.169 175.955 176.094 0.051 0.000 1.117 63 V CA -0.976 61.363 62.300 0.065 0.000 1.014 63 V CB 2.160 34.013 31.823 0.049 0.000 1.057 63 V HN 0.781 nan 8.190 nan 0.000 0.438 64 D N 2.093 122.516 120.400 0.038 0.000 2.385 64 D HA 0.141 4.781 4.640 -0.000 0.000 0.260 64 D C 0.361 176.676 176.300 0.025 0.000 1.326 64 D CA 0.428 54.446 54.000 0.029 0.000 1.023 64 D CB 0.561 41.373 40.800 0.020 0.000 1.083 64 D HN 0.478 nan 8.370 nan 0.000 0.517 65 D N 0.971 121.388 120.400 0.027 0.000 2.323 65 D HA -0.071 4.569 4.640 -0.000 0.000 0.218 65 D C 1.213 177.525 176.300 0.020 0.000 0.973 65 D CA 0.238 54.251 54.000 0.022 0.000 0.890 65 D CB 0.437 41.252 40.800 0.024 0.000 1.011 65 D HN 0.266 nan 8.370 nan 0.000 0.499 66 D N 0.307 120.721 120.400 0.023 0.000 2.144 66 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 66 D C 1.869 178.179 176.300 0.018 0.000 0.978 66 D CA 0.507 54.519 54.000 0.021 0.000 0.833 66 D CB 0.005 40.820 40.800 0.025 0.000 0.961 66 D HN 0.093 nan 8.370 nan 0.000 0.470 67 M N -0.144 119.466 119.600 0.017 0.000 2.619 67 M HA 0.123 4.603 4.480 -0.000 0.000 0.251 67 M C 1.495 177.801 176.300 0.011 0.000 1.106 67 M CA 0.499 55.807 55.300 0.013 0.000 1.086 67 M CB 0.182 32.788 32.600 0.011 0.000 1.465 67 M HN -0.053 nan 8.290 nan 0.000 0.506 68 A N 0.498 123.325 122.820 0.012 0.000 1.874 68 A HA -0.039 4.281 4.320 -0.000 0.000 0.214 68 A C 2.081 179.672 177.584 0.010 0.000 1.189 68 A CA 1.002 53.045 52.037 0.011 0.000 0.615 68 A CB -0.385 18.622 19.000 0.011 0.000 0.830 68 A HN 0.482 nan 8.150 nan 0.000 0.443 69 R N -0.244 120.262 120.500 0.012 0.000 2.148 69 R HA 0.021 4.361 4.340 -0.000 0.000 0.227 69 R C 1.970 178.276 176.300 0.010 0.000 1.103 69 R CA 0.768 56.874 56.100 0.011 0.000 0.983 69 R CB -0.935 29.372 30.300 0.013 0.000 0.874 69 R HN 0.536 nan 8.270 nan 0.000 0.451 70 L N 0.375 121.604 121.223 0.010 0.000 2.007 70 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 70 L C 2.581 179.456 176.870 0.008 0.000 1.073 70 L CA 1.186 56.032 54.840 0.009 0.000 0.744 70 L CB -0.652 41.413 42.059 0.010 0.000 0.898 70 L HN 0.149 nan 8.230 nan 0.000 0.435 71 A N 0.996 123.820 122.820 0.007 0.000 1.896 71 A HA -0.311 4.009 4.320 -0.000 0.000 0.220 71 A C 2.265 179.852 177.584 0.005 0.000 1.206 71 A CA 2.657 54.697 52.037 0.006 0.000 0.647 71 A CB -0.812 18.191 19.000 0.005 0.000 0.828 71 A HN 0.606 nan 8.150 nan 0.000 0.455 72 R N -1.082 119.421 120.500 0.006 0.000 2.093 72 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 72 R C 2.013 178.317 176.300 0.006 0.000 1.101 72 R CA 1.420 57.523 56.100 0.006 0.000 0.979 72 R CB -0.571 29.733 30.300 0.006 0.000 0.877 72 R HN 0.611 nan 8.270 nan 0.000 0.441 73 Q N 0.848 120.652 119.800 0.007 0.000 2.364 73 Q HA -0.016 4.324 4.340 -0.000 0.000 0.207 73 Q C 1.960 177.963 176.000 0.006 0.000 0.970 73 Q CA 0.977 56.784 55.803 0.007 0.000 0.888 73 Q CB 0.277 29.020 28.738 0.008 0.000 0.951 73 Q HN 0.214 nan 8.270 nan 0.000 0.469 74 V N 0.019 119.936 119.914 0.006 0.000 2.788 74 V HA -0.138 3.982 4.120 -0.000 0.000 0.251 74 V C 2.069 178.165 176.094 0.004 0.000 1.068 74 V CA 1.356 63.659 62.300 0.005 0.000 1.090 74 V CB -0.356 31.470 31.823 0.005 0.000 0.710 74 V HN 0.343 nan 8.190 nan 0.000 0.467 75 A N 0.169 122.992 122.820 0.004 0.000 1.978 75 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 75 A C 2.402 179.988 177.584 0.004 0.000 1.170 75 A CA 1.956 53.995 52.037 0.004 0.000 0.636 75 A CB -0.564 18.438 19.000 0.004 0.000 0.810 75 A HN 0.551 nan 8.150 nan 0.000 0.448 76 A N 0.804 123.627 122.820 0.004 0.000 1.858 76 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 76 A C 2.179 179.765 177.584 0.004 0.000 1.190 76 A CA 1.677 53.717 52.037 0.004 0.000 0.617 76 A CB -0.742 18.260 19.000 0.005 0.000 0.827 76 A HN 0.925 nan 8.150 nan 0.000 0.443 77 I N -3.484 117.088 120.570 0.004 0.000 2.333 77 I HA -0.049 4.121 4.170 -0.000 0.000 0.246 77 I C 2.125 178.244 176.117 0.003 0.000 1.106 77 I CA 1.077 62.379 61.300 0.004 0.000 1.411 77 I CB -0.466 37.536 38.000 0.004 0.000 1.082 77 I HN 0.124 nan 8.210 nan 0.000 0.420 78 L N 1.335 122.560 121.223 0.003 0.000 2.072 78 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 78 L C 2.683 179.554 176.870 0.002 0.000 1.079 78 L CA 1.925 56.766 54.840 0.003 0.000 0.752 78 L CB -1.195 40.866 42.059 0.003 0.000 0.906 78 L HN 0.236 nan 8.230 nan 0.000 0.436 79 T N -0.018 114.538 114.554 0.003 0.000 2.897 79 T HA -0.100 4.250 4.350 -0.000 0.000 0.271 79 T C 0.710 175.412 174.700 0.002 0.000 1.084 79 T CA 0.960 63.062 62.100 0.002 0.000 1.123 79 T CB -0.518 68.352 68.868 0.003 0.000 0.865 79 T HN 0.506 nan 8.240 nan 0.000 0.496 80 N N 0.344 119.045 118.700 0.002 0.000 2.525 80 N HA 0.387 5.127 4.740 -0.000 0.000 0.288 80 N C -0.750 174.761 175.510 0.002 0.000 1.242 80 N CA -0.853 52.198 53.050 0.002 0.000 0.905 80 N CB 1.167 39.655 38.487 0.002 0.000 1.258 80 N HN -0.040 nan 8.380 nan 0.000 0.551 81 K N 0.000 120.401 120.400 0.002 0.000 2.780 81 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 81 K CA 0.000 56.288 56.287 0.002 0.000 0.838 81 K CB 0.000 32.501 32.500 0.002 0.000 1.064 81 K HN 0.000 nan 8.250 nan 0.000 0.543