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 3pyq_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.280 177.300 -0.033 0.000 1.155 2 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 I N 0.418 120.968 120.570 -0.033 0.000 2.618 3 I HA 0.378 4.548 4.170 0.000 0.000 0.284 3 I C 0.640 176.744 176.117 -0.022 0.000 1.146 3 I CA -0.284 61.000 61.300 -0.027 0.000 1.425 3 I CB 0.341 38.324 38.000 -0.029 0.000 1.383 3 I HN 0.375 nan 8.210 nan 0.000 0.562 4 T N 3.367 117.911 114.554 -0.017 0.000 2.799 4 T HA 0.107 4.458 4.350 0.000 0.000 0.296 4 T C 1.257 175.950 174.700 -0.013 0.000 0.947 4 T CA -0.803 61.289 62.100 -0.013 0.000 1.141 4 T CB 1.066 69.928 68.868 -0.010 0.000 0.891 4 T HN 0.850 nan 8.240 nan 0.000 0.533 5 K N 3.331 123.724 120.400 -0.013 0.000 2.228 5 K HA -0.274 4.046 4.320 0.000 0.000 0.205 5 K C 1.504 178.099 176.600 -0.009 0.000 1.045 5 K CA 1.824 58.104 56.287 -0.012 0.000 0.931 5 K CB -0.461 32.033 32.500 -0.010 0.000 0.727 5 K HN 0.883 nan 8.250 nan 0.000 0.458 6 E N 1.277 121.473 120.200 -0.007 0.000 2.001 6 E HA -0.235 4.115 4.350 0.000 0.000 0.195 6 E C 2.107 178.706 176.600 -0.003 0.000 1.002 6 E CA 1.341 57.739 56.400 -0.004 0.000 0.819 6 E CB -0.178 29.520 29.700 -0.003 0.000 0.769 6 E HN 0.517 nan 8.360 nan 0.000 0.454 7 E N 0.519 120.717 120.200 -0.003 0.000 2.204 7 E HA -0.243 4.107 4.350 0.000 0.000 0.195 7 E C 2.087 178.686 176.600 -0.002 0.000 0.990 7 E CA 1.016 57.416 56.400 -0.000 0.000 0.821 7 E CB -0.024 29.675 29.700 -0.001 0.000 0.750 7 E HN 0.163 nan 8.360 nan 0.000 0.477 8 K N 0.186 120.580 120.400 -0.009 0.000 2.020 8 K HA -0.249 4.072 4.320 0.000 0.000 0.212 8 K C 2.257 178.852 176.600 -0.008 0.000 1.050 8 K CA 1.763 58.042 56.287 -0.013 0.000 0.929 8 K CB 0.017 32.507 32.500 -0.017 0.000 0.714 8 K HN 0.092 nan 8.250 nan 0.000 0.443 9 Q N 0.591 120.388 119.800 -0.005 0.000 2.119 9 Q HA -0.171 4.169 4.340 0.000 0.000 0.201 9 Q C 2.006 178.010 176.000 0.006 0.000 0.972 9 Q CA 1.356 57.157 55.803 -0.002 0.000 0.847 9 Q CB -0.104 28.632 28.738 -0.003 0.000 0.903 9 Q HN 0.382 nan 8.270 nan 0.000 0.433 10 K N 0.360 120.766 120.400 0.010 0.000 2.103 10 K HA -0.114 4.206 4.320 0.000 0.000 0.207 10 K C 1.874 178.501 176.600 0.044 0.000 1.048 10 K CA 1.229 57.528 56.287 0.021 0.000 0.930 10 K CB 0.182 32.693 32.500 0.018 0.000 0.716 10 K HN 0.005 nan 8.250 nan 0.000 0.444 11 V N 1.381 121.321 119.914 0.044 0.000 2.719 11 V HA -0.162 3.958 4.120 0.000 0.000 0.252 11 V C 2.148 178.307 176.094 0.108 0.000 1.065 11 V CA 1.134 63.484 62.300 0.082 0.000 1.086 11 V CB -0.283 31.546 31.823 0.010 0.000 0.700 11 V HN 0.307 nan 8.190 nan 0.000 0.467 12 I N -0.263 120.335 120.570 0.047 0.000 2.202 12 I HA -0.220 3.951 4.170 0.000 0.000 0.242 12 I C 2.763 178.901 176.117 0.034 0.000 1.091 12 I CA 1.272 62.592 61.300 0.032 0.000 1.368 12 I CB -0.425 37.571 38.000 -0.007 0.000 1.058 12 I HN 0.316 nan 8.210 nan 0.000 0.410 13 Q N 0.670 120.483 119.800 0.022 0.000 2.050 13 Q HA -0.210 4.131 4.340 0.000 0.000 0.202 13 Q C 2.083 178.087 176.000 0.007 0.000 0.980 13 Q CA 1.350 57.154 55.803 0.001 0.000 0.840 13 Q CB -0.435 28.303 28.738 -0.000 0.000 0.898 13 Q HN 0.494 nan 8.270 nan 0.000 0.424 14 E N -0.426 119.809 120.200 0.059 0.000 2.209 14 E HA -0.078 4.272 4.350 0.000 0.000 0.196 14 E C -0.145 176.392 176.600 -0.105 0.000 0.993 14 E CA 0.618 57.036 56.400 0.030 0.000 0.819 14 E CB 0.046 29.850 29.700 0.172 0.000 0.745 14 E HN 0.168 nan 8.360 nan 0.000 0.477 15 F N -0.362 119.561 119.950 -0.045 0.000 2.513 15 F HA 0.508 5.035 4.527 0.000 0.000 0.358 15 F C 0.177 175.933 175.800 -0.073 0.000 1.118 15 F CA -0.504 57.468 58.000 -0.047 0.000 1.037 15 F CB 1.541 40.517 39.000 -0.039 0.000 1.276 15 F HN -0.174 nan 8.300 nan 0.000 0.446 16 A N 2.781 125.596 122.820 -0.008 0.000 2.438 16 A HA 0.727 5.047 4.320 0.000 0.000 0.301 16 A C -0.278 177.255 177.584 -0.084 0.000 1.101 16 A CA -0.935 51.048 52.037 -0.090 0.000 0.621 16 A CB 1.248 20.136 19.000 -0.187 0.000 1.350 16 A HN 0.442 nan 8.150 nan 0.000 0.496 17 R N -0.509 119.921 120.500 -0.117 0.000 2.487 17 R HA 0.397 4.737 4.340 0.000 0.000 0.272 17 R C -0.547 175.884 176.300 0.218 0.000 0.928 17 R CA 0.774 56.920 56.100 0.077 0.000 1.077 17 R CB 0.012 30.441 30.300 0.215 0.000 1.265 17 R HN 1.099 nan 8.270 nan 0.000 0.537 18 F N -1.262 118.695 119.950 0.012 0.000 2.746 18 F HA 0.607 5.134 4.527 0.000 0.000 0.311 18 F C -3.173 172.634 175.800 0.012 0.000 1.135 18 F CA -2.794 55.212 58.000 0.009 0.000 0.954 18 F CB 0.219 39.225 39.000 0.011 0.000 1.276 18 F HN -0.316 nan 8.300 nan 0.000 0.440 19 P HA 0.331 nan 4.420 nan 0.000 0.264 19 P C 0.723 178.066 177.300 0.073 0.000 1.179 19 P CA 2.044 65.185 63.100 0.068 0.000 0.763 19 P CB 0.599 32.363 31.700 0.107 0.000 0.806 20 G N 3.028 111.816 108.800 -0.020 0.000 3.031 20 G HA2 -0.333 3.627 3.960 0.000 0.000 0.289 20 G HA3 -0.333 3.627 3.960 0.000 0.000 0.289 20 G C 0.184 174.967 174.900 -0.195 0.000 1.393 20 G CA 0.479 45.566 45.100 -0.022 0.000 1.010 20 G HN 0.714 nan 8.290 nan 0.000 0.579 21 D N 0.899 121.100 120.400 -0.332 0.000 2.692 21 D HA -0.143 4.497 4.640 0.000 0.000 0.233 21 D C 1.179 177.353 176.300 -0.210 0.000 1.172 21 D CA 2.389 56.055 54.000 -0.556 0.000 0.636 21 D CB -1.466 38.581 40.800 -1.256 0.000 1.028 21 D HN 1.606 nan 8.370 nan 0.000 0.419 22 T N -0.941 113.569 114.554 -0.074 0.000 3.792 22 T HA 0.483 4.834 4.350 0.000 0.000 0.233 22 T C 0.875 175.564 174.700 -0.018 0.000 0.860 22 T CA 0.100 62.177 62.100 -0.039 0.000 0.915 22 T CB 0.122 68.983 68.868 -0.012 0.000 1.216 22 T HN 0.803 nan 8.240 nan 0.000 0.664 23 G N -0.168 108.618 108.800 -0.023 0.000 2.936 23 G HA2 0.346 4.307 3.960 0.000 0.000 0.227 23 G HA3 0.346 4.307 3.960 0.000 0.000 0.227 23 G C -0.700 174.212 174.900 0.020 0.000 3.708 23 G CA -0.343 44.758 45.100 0.001 0.000 0.519 23 G HN 0.605 nan 8.290 nan 0.000 0.369 24 S N 0.218 115.930 115.700 0.018 0.000 2.634 24 S HA 0.769 5.239 4.470 0.000 0.000 0.296 24 S C 1.961 176.599 174.600 0.063 0.000 1.104 24 S CA 0.888 59.121 58.200 0.054 0.000 0.920 24 S CB 1.431 64.665 63.200 0.057 0.000 1.111 24 S HN 1.438 nan 8.310 nan 0.000 0.493 25 T N 0.902 115.517 114.554 0.103 0.000 2.665 25 T HA -0.164 4.186 4.350 0.000 0.000 0.268 25 T C 1.309 176.068 174.700 0.099 0.000 1.035 25 T CA 1.790 63.964 62.100 0.123 0.000 1.151 25 T CB -0.844 68.158 68.868 0.222 0.000 0.862 25 T HN 0.701 nan 8.240 nan 0.000 0.438 26 E N 1.030 121.296 120.200 0.110 0.000 2.049 26 E HA -0.094 4.257 4.350 0.000 0.000 0.198 26 E C 2.587 179.235 176.600 0.081 0.000 1.007 26 E CA 1.326 57.799 56.400 0.121 0.000 0.809 26 E CB -0.846 28.945 29.700 0.150 0.000 0.749 26 E HN 0.505 nan 8.360 nan 0.000 0.450 27 V N 1.818 121.767 119.914 0.059 0.000 2.270 27 V HA -0.272 3.848 4.120 0.000 0.000 0.245 27 V C 2.540 178.618 176.094 -0.026 0.000 1.043 27 V CA 1.958 64.269 62.300 0.017 0.000 1.014 27 V CB -0.697 31.126 31.823 0.000 0.000 0.645 27 V HN 0.241 nan 8.190 nan 0.000 0.447 28 Q N -0.446 119.349 119.800 -0.009 0.000 2.096 28 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 28 Q C 2.350 178.328 176.000 -0.038 0.000 0.982 28 Q CA 1.975 57.766 55.803 -0.020 0.000 0.850 28 Q CB -0.507 28.229 28.738 -0.003 0.000 0.901 28 Q HN 0.527 nan 8.270 nan 0.000 0.422 29 V N 1.166 121.062 119.914 -0.030 0.000 2.219 29 V HA -0.348 3.772 4.120 0.000 0.000 0.248 29 V C 2.330 178.349 176.094 -0.124 0.000 1.053 29 V CA 2.120 64.389 62.300 -0.052 0.000 1.009 29 V CB -1.096 30.711 31.823 -0.027 0.000 0.636 29 V HN 0.483 nan 8.190 nan 0.000 0.445 30 A N -0.490 122.202 122.820 -0.213 0.000 1.940 30 A HA -0.229 4.092 4.320 0.000 0.000 0.219 30 A C 2.152 179.596 177.584 -0.234 0.000 1.176 30 A CA 2.271 54.087 52.037 -0.369 0.000 0.631 30 A CB -0.649 17.900 19.000 -0.752 0.000 0.814 30 A HN 0.510 nan 8.150 nan 0.000 0.446 31 L N -0.068 121.063 121.223 -0.152 0.000 1.989 31 L HA -0.153 4.187 4.340 0.000 0.000 0.211 31 L C 2.299 179.119 176.870 -0.083 0.000 1.071 31 L CA 1.948 56.728 54.840 -0.099 0.000 0.749 31 L CB -0.604 41.416 42.059 -0.064 0.000 0.890 31 L HN 0.414 nan 8.230 nan 0.000 0.431 32 L N -1.025 120.154 121.223 -0.074 0.000 2.012 32 L HA -0.226 4.115 4.340 0.000 0.000 0.210 32 L C 2.411 179.241 176.870 -0.067 0.000 1.073 32 L CA 1.857 56.661 54.840 -0.059 0.000 0.748 32 L CB -1.465 40.566 42.059 -0.046 0.000 0.891 32 L HN 0.295 nan 8.230 nan 0.000 0.431 33 T N 0.585 115.086 114.554 -0.088 0.000 2.680 33 T HA -0.263 4.087 4.350 0.000 0.000 0.268 33 T C 1.813 176.465 174.700 -0.080 0.000 1.033 33 T CA 1.885 63.930 62.100 -0.091 0.000 1.152 33 T CB -0.350 68.439 68.868 -0.132 0.000 0.859 33 T HN 0.135 nan 8.240 nan 0.000 0.452 34 L N 0.868 122.038 121.223 -0.088 0.000 2.005 34 L HA 0.105 4.445 4.340 0.000 0.000 0.207 34 L C 2.542 179.383 176.870 -0.048 0.000 1.072 34 L CA 1.753 56.552 54.840 -0.068 0.000 0.744 34 L CB -0.504 41.512 42.059 -0.070 0.000 0.895 34 L HN 0.037 nan 8.230 nan 0.000 0.433 35 R N -0.588 119.883 120.500 -0.048 0.000 2.152 35 R HA -0.118 4.223 4.340 0.000 0.000 0.232 35 R C 2.288 178.568 176.300 -0.034 0.000 1.117 35 R CA 1.418 57.494 56.100 -0.040 0.000 0.981 35 R CB -0.282 29.993 30.300 -0.041 0.000 0.870 35 R HN 0.455 nan 8.270 nan 0.000 0.451 36 I N 0.834 121.382 120.570 -0.037 0.000 2.142 36 I HA -0.325 3.845 4.170 0.000 0.000 0.240 36 I C 1.610 177.715 176.117 -0.020 0.000 1.078 36 I CA 1.806 63.087 61.300 -0.032 0.000 1.343 36 I CB -0.376 37.601 38.000 -0.038 0.000 1.046 36 I HN 0.371 nan 8.210 nan 0.000 0.405 37 N N 0.085 118.772 118.700 -0.022 0.000 2.166 37 N HA -0.155 4.585 4.740 0.000 0.000 0.186 37 N C 1.975 177.487 175.510 0.003 0.000 1.019 37 N CA 0.702 53.745 53.050 -0.011 0.000 0.856 37 N CB -0.059 38.416 38.487 -0.018 0.000 0.993 37 N HN 0.281 nan 8.380 nan 0.000 0.426 38 R N 0.927 121.425 120.500 -0.003 0.000 2.073 38 R HA -0.055 4.285 4.340 0.000 0.000 0.234 38 R C 2.256 178.574 176.300 0.031 0.000 1.134 38 R CA 0.764 56.868 56.100 0.007 0.000 0.952 38 R CB -0.560 29.733 30.300 -0.012 0.000 0.850 38 R HN 0.260 nan 8.270 nan 0.000 0.433 39 L N 0.798 122.032 121.223 0.018 0.000 2.046 39 L HA -0.175 4.165 4.340 0.000 0.000 0.208 39 L C 2.350 179.278 176.870 0.097 0.000 1.077 39 L CA 1.786 56.655 54.840 0.047 0.000 0.747 39 L CB -0.908 41.158 42.059 0.011 0.000 0.896 39 L HN 0.177 nan 8.230 nan 0.000 0.432 40 S N -0.100 115.631 115.700 0.050 0.000 2.359 40 S HA -0.297 4.174 4.470 0.000 0.000 0.222 40 S C 1.906 176.544 174.600 0.064 0.000 1.038 40 S CA 1.931 60.160 58.200 0.048 0.000 1.051 40 S CB -0.281 62.931 63.200 0.021 0.000 0.944 40 S HN 0.573 nan 8.310 nan 0.000 0.433 41 E N 0.509 120.745 120.200 0.059 0.000 2.114 41 E HA -0.259 4.091 4.350 0.000 0.000 0.199 41 E C 1.831 178.484 176.600 0.089 0.000 1.008 41 E CA 2.271 58.708 56.400 0.061 0.000 0.810 41 E CB -0.808 28.923 29.700 0.052 0.000 0.739 41 E HN 0.852 nan 8.360 nan 0.000 0.456 42 H N -0.131 118.952 119.070 0.023 0.000 2.387 42 H HA -0.074 4.482 4.556 0.000 0.000 0.299 42 H C 1.799 177.178 175.328 0.084 0.000 1.099 42 H CA 2.132 58.196 56.048 0.026 0.000 1.315 42 H CB -0.241 29.500 29.762 -0.034 0.000 1.380 42 H HN 0.268 nan 8.280 nan 0.000 0.513 43 L N -0.340 120.842 121.223 -0.068 0.000 2.217 43 L HA -0.052 4.288 4.340 0.000 0.000 0.211 43 L C 2.272 179.115 176.870 -0.046 0.000 1.107 43 L CA 0.904 55.693 54.840 -0.085 0.000 0.783 43 L CB -0.307 41.788 42.059 0.061 0.000 0.919 43 L HN 0.136 nan 8.230 nan 0.000 0.442 44 K N 0.191 120.585 120.400 -0.011 0.000 2.286 44 K HA -0.154 4.166 4.320 0.000 0.000 0.203 44 K C 1.800 178.383 176.600 -0.028 0.000 1.045 44 K CA 1.549 57.833 56.287 -0.005 0.000 0.935 44 K CB -0.148 32.358 32.500 0.010 0.000 0.737 44 K HN 0.430 nan 8.250 nan 0.000 0.460 45 V N -4.039 115.851 119.914 -0.040 0.000 3.013 45 V HA 0.166 4.286 4.120 0.000 0.000 0.238 45 V C 0.200 176.181 176.094 -0.188 0.000 1.161 45 V CA 0.018 62.273 62.300 -0.075 0.000 1.170 45 V CB -0.220 31.597 31.823 -0.010 0.000 0.917 45 V HN 0.024 nan 8.190 nan 0.000 0.478 46 H N 1.827 120.731 119.070 -0.277 0.000 2.820 46 H HA 0.460 5.016 4.556 0.000 0.000 0.248 46 H C 0.945 176.129 175.328 -0.239 0.000 1.714 46 H CA -0.115 55.754 56.048 -0.299 0.000 1.334 46 H CB 0.453 29.893 29.762 -0.537 0.000 1.693 46 H HN 0.421 nan 8.280 nan 0.000 0.548 47 K N 0.893 121.221 120.400 -0.120 0.000 2.439 47 K HA -0.033 4.287 4.320 0.000 0.000 0.197 47 K C 1.315 177.793 176.600 -0.204 0.000 1.041 47 K CA 0.528 56.747 56.287 -0.112 0.000 0.970 47 K CB 0.388 32.840 32.500 -0.079 0.000 0.773 47 K HN 0.227 nan 8.250 nan 0.000 0.479 48 K N 0.771 121.048 120.400 -0.206 0.000 2.262 48 K HA -0.030 4.290 4.320 0.000 0.000 0.200 48 K C 0.381 176.744 176.600 -0.394 0.000 1.049 48 K CA 0.509 56.618 56.287 -0.296 0.000 0.979 48 K CB 0.011 32.435 32.500 -0.126 0.000 0.773 48 K HN 0.036 nan 8.250 nan 0.000 0.474 49 D N 1.742 122.044 120.400 -0.164 0.000 2.455 49 D HA -0.027 4.613 4.640 0.000 0.000 0.234 49 D C 0.867 177.177 176.300 0.017 0.000 1.224 49 D CA 0.162 54.161 54.000 -0.001 0.000 0.999 49 D CB 0.091 40.980 40.800 0.149 0.000 1.072 49 D HN 0.109 nan 8.370 nan 0.000 0.514 50 H N 2.187 121.373 119.070 0.193 0.000 2.395 50 H HA -0.072 4.484 4.556 0.000 0.000 0.299 50 H C 1.214 176.630 175.328 0.147 0.000 1.070 50 H CA 0.964 57.079 56.048 0.111 0.000 1.356 50 H CB 0.058 29.818 29.762 -0.005 0.000 1.401 50 H HN 0.576 nan 8.280 nan 0.000 0.524 51 H N 0.508 119.695 119.070 0.195 0.000 2.353 51 H HA -0.096 4.460 4.556 0.000 0.000 0.298 51 H C 2.431 177.832 175.328 0.121 0.000 1.103 51 H CA 1.745 57.874 56.048 0.135 0.000 1.293 51 H CB -0.054 29.763 29.762 0.091 0.000 1.372 51 H HN 0.151 nan 8.280 nan 0.000 0.501 52 S N -0.779 115.074 115.700 0.256 0.000 2.383 52 S HA -0.194 4.277 4.470 0.000 0.000 0.227 52 S C 1.901 176.597 174.600 0.159 0.000 1.026 52 S CA 1.254 59.556 58.200 0.170 0.000 0.981 52 S CB -0.325 62.977 63.200 0.169 0.000 0.818 52 S HN 0.601 nan 8.310 nan 0.000 0.472 53 H N 1.774 120.912 119.070 0.113 0.000 2.422 53 H HA -0.000 4.556 4.556 0.000 0.000 0.298 53 H C 2.427 177.793 175.328 0.063 0.000 1.098 53 H CA 1.579 57.681 56.048 0.089 0.000 1.315 53 H CB 0.023 29.852 29.762 0.112 0.000 1.382 53 H HN 0.048 nan 8.280 nan 0.000 0.523 54 R N 0.176 120.781 120.500 0.174 0.000 2.073 54 R HA -0.094 4.246 4.340 0.000 0.000 0.234 54 R C 2.456 178.772 176.300 0.026 0.000 1.134 54 R CA 1.424 57.577 56.100 0.089 0.000 0.952 54 R CB -0.945 29.394 30.300 0.065 0.000 0.850 54 R HN 0.537 nan 8.270 nan 0.000 0.433 55 G N 1.293 110.112 108.800 0.032 0.000 2.418 55 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 55 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 55 G C 1.467 176.348 174.900 -0.030 0.000 1.158 55 G CA 0.627 45.731 45.100 0.006 0.000 0.771 55 G HN 0.343 nan 8.290 nan 0.000 0.545 56 L N 0.684 121.869 121.223 -0.063 0.000 2.012 56 L HA -0.015 4.326 4.340 0.000 0.000 0.210 56 L C 2.699 179.493 176.870 -0.127 0.000 1.073 56 L CA 1.531 56.303 54.840 -0.112 0.000 0.748 56 L CB -0.471 41.473 42.059 -0.192 0.000 0.891 56 L HN 0.224 nan 8.230 nan 0.000 0.431 57 L N -1.480 119.649 121.223 -0.157 0.000 2.083 57 L HA -0.252 4.088 4.340 0.000 0.000 0.209 57 L C 2.594 179.435 176.870 -0.049 0.000 1.083 57 L CA 1.708 56.486 54.840 -0.103 0.000 0.752 57 L CB -0.581 41.438 42.059 -0.066 0.000 0.899 57 L HN 0.370 nan 8.230 nan 0.000 0.433 58 M N -1.010 118.568 119.600 -0.036 0.000 2.086 58 M HA -0.223 4.257 4.480 0.000 0.000 0.261 58 M C 2.431 178.718 176.300 -0.022 0.000 1.067 58 M CA 1.851 57.139 55.300 -0.020 0.000 1.116 58 M CB -0.336 32.257 32.600 -0.012 0.000 1.348 58 M HN 0.241 nan 8.290 nan 0.000 0.407 59 M N -0.411 119.171 119.600 -0.030 0.000 2.117 59 M HA -0.168 4.312 4.480 0.000 0.000 0.262 59 M C 2.130 178.413 176.300 -0.028 0.000 1.065 59 M CA 1.260 56.543 55.300 -0.029 0.000 1.114 59 M CB -0.526 32.054 32.600 -0.034 0.000 1.361 59 M HN 0.134 nan 8.290 nan 0.000 0.408 60 V N 0.119 120.012 119.914 -0.035 0.000 2.427 60 V HA -0.145 3.975 4.120 0.000 0.000 0.248 60 V C 2.584 178.670 176.094 -0.012 0.000 1.051 60 V CA 1.981 64.265 62.300 -0.027 0.000 1.048 60 V CB -1.683 30.119 31.823 -0.035 0.000 0.666 60 V HN 0.614 nan 8.190 nan 0.000 0.456 61 G N -0.601 108.192 108.800 -0.013 0.000 2.459 61 G HA2 -0.363 3.597 3.960 0.000 0.000 0.217 61 G HA3 -0.363 3.597 3.960 0.000 0.000 0.217 61 G C 1.517 176.419 174.900 0.004 0.000 1.183 61 G CA 1.154 46.252 45.100 -0.002 0.000 0.776 61 G HN 0.480 nan 8.290 nan 0.000 0.552 62 Q N 0.458 120.257 119.800 -0.001 0.000 2.061 62 Q HA -0.095 4.246 4.340 0.000 0.000 0.204 62 Q C 2.496 178.503 176.000 0.011 0.000 0.984 62 Q CA 1.857 57.661 55.803 0.002 0.000 0.846 62 Q CB -0.451 28.284 28.738 -0.006 0.000 0.902 62 Q HN 0.527 nan 8.270 nan 0.000 0.421 63 R N -0.023 120.480 120.500 0.006 0.000 2.133 63 R HA -0.244 4.096 4.340 0.000 0.000 0.247 63 R C 2.302 178.625 176.300 0.038 0.000 1.151 63 R CA 1.950 58.057 56.100 0.012 0.000 0.971 63 R CB -0.303 29.996 30.300 -0.003 0.000 0.866 63 R HN 0.313 nan 8.270 nan 0.000 0.447 64 R N 0.088 120.610 120.500 0.037 0.000 2.062 64 R HA -0.139 4.202 4.340 0.000 0.000 0.231 64 R C 2.297 178.637 176.300 0.065 0.000 1.136 64 R CA 1.632 57.765 56.100 0.054 0.000 0.948 64 R CB -0.176 30.148 30.300 0.039 0.000 0.845 64 R HN 0.088 nan 8.270 nan 0.000 0.430 65 R N 0.431 120.961 120.500 0.049 0.000 2.133 65 R HA -0.182 4.159 4.340 0.000 0.000 0.245 65 R C 2.197 178.552 176.300 0.091 0.000 1.137 65 R CA 1.809 57.942 56.100 0.054 0.000 0.947 65 R CB -0.914 29.404 30.300 0.029 0.000 0.865 65 R HN 0.201 nan 8.270 nan 0.000 0.437 66 L N -0.016 121.262 121.223 0.091 0.000 2.017 66 L HA -0.143 4.198 4.340 0.000 0.000 0.208 66 L C 2.180 179.166 176.870 0.194 0.000 1.073 66 L CA 1.629 56.553 54.840 0.139 0.000 0.745 66 L CB -0.697 41.421 42.059 0.099 0.000 0.894 66 L HN 0.166 nan 8.230 nan 0.000 0.432 67 L N -1.566 119.760 121.223 0.171 0.000 2.131 67 L HA -0.166 4.174 4.340 0.000 0.000 0.210 67 L C 2.802 179.753 176.870 0.135 0.000 1.092 67 L CA 0.615 55.604 54.840 0.249 0.000 0.759 67 L CB -0.554 41.693 42.059 0.314 0.000 0.903 67 L HN 0.242 nan 8.230 nan 0.000 0.435 68 R N -0.113 120.443 120.500 0.093 0.000 2.082 68 R HA -0.234 4.106 4.340 0.000 0.000 0.234 68 R C 2.262 178.582 176.300 0.034 0.000 1.136 68 R CA 2.025 58.144 56.100 0.031 0.000 0.935 68 R CB -1.036 29.298 30.300 0.055 0.000 0.842 68 R HN 0.330 nan 8.270 nan 0.000 0.430 69 Y N 1.378 121.676 120.300 -0.004 0.000 2.181 69 Y HA -0.229 4.321 4.550 0.001 0.000 0.288 69 Y C 2.167 178.069 175.900 0.005 0.000 1.146 69 Y CA 1.481 59.581 58.100 0.000 0.000 1.164 69 Y CB -0.482 37.987 38.460 0.015 0.000 0.982 69 Y HN 0.030 nan 8.280 nan 0.000 0.515 70 L N 0.807 122.006 121.223 -0.041 0.000 2.046 70 L HA -0.203 4.137 4.340 0.000 0.000 0.208 70 L C 2.490 179.270 176.870 -0.150 0.000 1.077 70 L CA 2.301 57.092 54.840 -0.083 0.000 0.747 70 L CB -1.070 41.095 42.059 0.176 0.000 0.896 70 L HN 0.469 nan 8.230 nan 0.000 0.432 71 Q N -0.766 118.890 119.800 -0.240 0.000 2.123 71 Q HA -0.223 4.118 4.340 0.000 0.000 0.199 71 Q C 2.428 178.256 176.000 -0.287 0.000 0.966 71 Q CA 1.253 56.784 55.803 -0.452 0.000 0.845 71 Q CB -0.100 28.102 28.738 -0.892 0.000 0.907 71 Q HN 0.503 nan 8.270 nan 0.000 0.439 72 R N -0.136 120.219 120.500 -0.242 0.000 2.189 72 R HA -0.153 4.187 4.340 0.000 0.000 0.223 72 R C 1.685 177.859 176.300 -0.210 0.000 1.092 72 R CA 1.427 57.417 56.100 -0.183 0.000 0.989 72 R CB 0.203 30.434 30.300 -0.116 0.000 0.876 72 R HN 0.167 nan 8.270 nan 0.000 0.457 73 E N 0.320 120.324 120.200 -0.326 0.000 2.052 73 E HA -0.043 4.307 4.350 0.000 0.000 0.192 73 E C -0.564 175.927 176.600 -0.181 0.000 0.958 73 E CA 0.917 57.126 56.400 -0.318 0.000 0.835 73 E CB 0.294 29.635 29.700 -0.598 0.000 0.811 73 E HN 0.078 nan 8.360 nan 0.000 0.462 74 D N 0.002 120.307 120.400 -0.158 0.000 2.440 74 D HA 0.196 4.837 4.640 0.000 0.000 0.252 74 D C -2.070 174.215 176.300 -0.025 0.000 1.180 74 D CA -2.344 51.616 54.000 -0.067 0.000 0.894 74 D CB 1.773 42.554 40.800 -0.031 0.000 1.111 74 D HN -0.017 nan 8.370 nan 0.000 0.544 75 P HA -0.096 nan 4.420 nan 0.000 0.223 75 P C 0.995 178.348 177.300 0.089 0.000 1.151 75 P CA 0.563 63.667 63.100 0.006 0.000 0.787 75 P CB 0.833 32.517 31.700 -0.026 0.000 0.788 76 E N 1.625 121.859 120.200 0.057 0.000 2.015 76 E HA -0.173 4.177 4.350 0.000 0.000 0.191 76 E C 2.279 178.923 176.600 0.074 0.000 0.991 76 E CA 1.400 57.834 56.400 0.057 0.000 0.802 76 E CB -0.550 29.169 29.700 0.031 0.000 0.759 76 E HN 0.226 nan 8.360 nan 0.000 0.447 77 R N -0.734 119.811 120.500 0.075 0.000 2.236 77 R HA -0.066 4.274 4.340 0.000 0.000 0.208 77 R C 2.215 178.576 176.300 0.101 0.000 1.036 77 R CA 0.998 57.142 56.100 0.072 0.000 1.001 77 R CB -0.725 29.614 30.300 0.064 0.000 0.896 77 R HN 0.268 nan 8.270 nan 0.000 0.464 78 Y N 2.289 122.595 120.300 0.010 0.000 2.133 78 Y HA -0.158 4.392 4.550 0.001 0.000 0.287 78 Y C 2.530 178.442 175.900 0.021 0.000 1.134 78 Y CA 1.703 59.812 58.100 0.014 0.000 1.133 78 Y CB -0.114 38.344 38.460 -0.003 0.000 0.987 78 Y HN -0.032 nan 8.280 nan 0.000 0.502 79 R N 1.038 121.615 120.500 0.129 0.000 2.127 79 R HA -0.147 4.193 4.340 0.000 0.000 0.238 79 R C 2.091 178.363 176.300 -0.046 0.000 1.134 79 R CA 1.591 57.708 56.100 0.029 0.000 0.975 79 R CB -0.915 29.443 30.300 0.097 0.000 0.865 79 R HN 0.499 nan 8.270 nan 0.000 0.447 80 A N -0.138 122.671 122.820 -0.018 0.000 1.898 80 A HA -0.006 4.315 4.320 0.000 0.000 0.214 80 A C 1.943 179.516 177.584 -0.017 0.000 1.183 80 A CA 1.008 53.038 52.037 -0.013 0.000 0.622 80 A CB -0.549 18.454 19.000 0.005 0.000 0.824 80 A HN 0.332 nan 8.150 nan 0.000 0.444 81 L N -0.016 121.188 121.223 -0.031 0.000 2.093 81 L HA -0.073 4.267 4.340 0.000 0.000 0.208 81 L C 2.091 178.918 176.870 -0.073 0.000 1.085 81 L CA 1.522 56.367 54.840 0.010 0.000 0.755 81 L CB -0.424 41.642 42.059 0.012 0.000 0.904 81 L HN 0.470 nan 8.230 nan 0.000 0.435 82 I N -0.381 120.049 120.570 -0.234 0.000 2.226 82 I HA -0.296 3.874 4.170 0.000 0.000 0.245 82 I C 2.317 178.370 176.117 -0.106 0.000 1.100 82 I CA 1.934 63.093 61.300 -0.235 0.000 1.374 82 I CB -0.385 37.383 38.000 -0.386 0.000 1.057 82 I HN 0.575 nan 8.210 nan 0.000 0.413 83 E N 1.020 121.176 120.200 -0.074 0.000 2.106 83 E HA -0.244 4.107 4.350 0.000 0.000 0.192 83 E C 1.986 178.591 176.600 0.008 0.000 0.984 83 E CA 1.093 57.477 56.400 -0.028 0.000 0.806 83 E CB 0.002 29.691 29.700 -0.019 0.000 0.750 83 E HN 0.483 nan 8.360 nan 0.000 0.458 84 K N -0.175 120.253 120.400 0.047 0.000 2.504 84 K HA -0.013 4.308 4.320 0.000 0.000 0.195 84 K C 1.543 178.217 176.600 0.123 0.000 1.036 84 K CA 0.465 56.830 56.287 0.130 0.000 0.984 84 K CB 0.275 32.929 32.500 0.256 0.000 0.788 84 K HN 0.256 nan 8.250 nan 0.000 0.488 85 L N -1.023 120.217 121.223 0.028 0.000 2.878 85 L HA 0.216 4.557 4.340 0.000 0.000 0.253 85 L C 0.443 177.293 176.870 -0.034 0.000 1.135 85 L CA -0.256 54.564 54.840 -0.033 0.000 0.943 85 L CB 0.762 42.762 42.059 -0.099 0.000 1.307 85 L HN 0.165 nan 8.230 nan 0.000 0.545 86 G N 2.873 111.657 108.800 -0.026 0.000 2.392 86 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 86 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 86 G C -0.292 174.590 174.900 -0.030 0.000 0.920 86 G CA 0.749 45.835 45.100 -0.024 0.000 1.316 86 G HN 0.455 nan 8.290 nan 0.000 0.416 87 I N -3.219 117.327 120.570 -0.039 0.000 3.493 87 I HA 0.856 5.026 4.170 0.000 0.000 0.315 87 I C 0.373 176.477 176.117 -0.022 0.000 1.202 87 I CA -1.805 59.476 61.300 -0.031 0.000 0.943 87 I CB 1.403 39.379 38.000 -0.039 0.000 1.349 87 I HN 0.216 nan 8.210 nan 0.000 0.480 88 R N 0.969 121.468 120.500 -0.002 0.000 2.983 88 R HA -0.078 4.262 4.340 0.000 0.000 0.272 88 R C -0.404 175.906 176.300 0.018 0.000 0.926 88 R CA 0.789 56.901 56.100 0.020 0.000 0.667 88 R CB -1.926 28.395 30.300 0.034 0.000 1.540 88 R HN 1.158 nan 8.270 nan 0.000 0.467 89 G N 0.000 108.809 108.800 0.015 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.108 45.100 0.014 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925