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 3gsh_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNcGQVDSKM KPcLTYVQGG PGPSGEccNG VRDLHNQAQS SGDRQTVcNc DATA SEQUENCE LKGIARGIHN LNLNNAASIP SKcNVNVPYT ISPDIDcSRI Y 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.878 176.870 0.013 0.000 1.165 1 L CA 0.000 54.848 54.840 0.014 0.000 0.813 1 L CB 0.000 42.066 42.059 0.011 0.000 0.961 2 N N -2.201 116.507 118.700 0.013 0.000 2.469 2 N HA 0.381 5.123 4.740 0.003 0.000 0.286 2 N C 0.523 176.042 175.510 0.014 0.000 1.275 2 N CA -0.689 52.368 53.050 0.011 0.000 0.790 2 N CB 1.153 39.645 38.487 0.009 0.000 1.446 2 N HN -0.042 nan 8.380 nan 0.000 0.501 3 c N -0.786 117.821 118.600 0.012 0.000 2.448 3 c HA 0.146 4.717 4.570 0.003 0.000 0.280 3 c C 2.492 176.591 174.090 0.016 0.000 1.398 3 c CA 0.855 57.193 56.329 0.014 0.000 1.774 3 c CB -1.681 40.836 42.510 0.010 0.000 1.888 3 c HN 0.920 nan 8.230 nan 0.000 0.519 4 G N 0.334 109.142 108.800 0.013 0.000 2.459 4 G HA2 -0.255 3.707 3.960 0.003 0.000 0.217 4 G HA3 -0.255 3.707 3.960 0.003 0.000 0.217 4 G C 1.535 176.444 174.900 0.016 0.000 1.183 4 G CA 0.710 45.818 45.100 0.013 0.000 0.776 4 G HN 0.631 nan 8.290 nan 0.000 0.552 5 Q N -0.366 119.444 119.800 0.017 0.000 2.135 5 Q HA -0.073 4.269 4.340 0.003 0.000 0.204 5 Q C 2.874 178.889 176.000 0.025 0.000 0.981 5 Q CA 1.407 57.222 55.803 0.019 0.000 0.856 5 Q CB -0.214 28.535 28.738 0.018 0.000 0.902 5 Q HN 0.394 nan 8.270 nan 0.000 0.425 6 V N 0.876 120.807 119.914 0.027 0.000 2.270 6 V HA -0.268 3.853 4.120 0.003 0.000 0.245 6 V C 1.823 177.938 176.094 0.035 0.000 1.043 6 V CA 2.178 64.499 62.300 0.036 0.000 1.014 6 V CB -0.592 31.255 31.823 0.039 0.000 0.645 6 V HN 0.431 nan 8.190 nan 0.000 0.447 7 D N -0.537 119.880 120.400 0.029 0.000 2.149 7 D HA -0.197 4.445 4.640 0.003 0.000 0.198 7 D C 2.330 178.647 176.300 0.028 0.000 0.990 7 D CA 1.490 55.507 54.000 0.029 0.000 0.839 7 D CB -0.104 40.710 40.800 0.023 0.000 0.948 7 D HN 0.313 nan 8.370 nan 0.000 0.460 8 S N -0.721 114.993 115.700 0.024 0.000 2.359 8 S HA -0.187 4.285 4.470 0.003 0.000 0.224 8 S C 1.823 176.437 174.600 0.024 0.000 1.035 8 S CA 1.354 59.567 58.200 0.022 0.000 1.018 8 S CB -0.190 63.021 63.200 0.018 0.000 0.876 8 S HN 0.203 nan 8.310 nan 0.000 0.448 9 K N 0.144 120.560 120.400 0.027 0.000 2.147 9 K HA 0.070 4.392 4.320 0.003 0.000 0.205 9 K C 1.902 178.521 176.600 0.032 0.000 1.049 9 K CA 1.184 57.488 56.287 0.028 0.000 0.936 9 K CB -0.086 32.433 32.500 0.032 0.000 0.722 9 K HN 0.373 nan 8.250 nan 0.000 0.446 10 M N 0.570 120.192 119.600 0.036 0.000 2.556 10 M HA 0.022 4.504 4.480 0.003 0.000 0.245 10 M C 1.220 177.545 176.300 0.042 0.000 1.128 10 M CA 0.861 56.187 55.300 0.042 0.000 1.069 10 M CB -0.117 32.512 32.600 0.049 0.000 1.469 10 M HN 0.024 nan 8.290 nan 0.000 0.494 11 K N 0.723 121.144 120.400 0.035 0.000 2.113 11 K HA -0.164 4.158 4.320 0.003 0.000 0.208 11 K C -0.707 175.915 176.600 0.037 0.000 1.047 11 K CA 1.404 57.712 56.287 0.034 0.000 0.928 11 K CB -1.486 31.030 32.500 0.027 0.000 0.716 11 K HN 0.267 nan 8.250 nan 0.000 0.446 12 P HA -0.093 nan 4.420 nan 0.000 0.223 12 P C 0.555 177.883 177.300 0.047 0.000 1.144 12 P CA 0.959 64.078 63.100 0.031 0.000 0.783 12 P CB -0.019 31.693 31.700 0.019 0.000 0.771 13 c N -2.234 116.404 118.600 0.064 0.000 2.626 13 c HA 0.178 4.750 4.570 0.003 0.000 0.266 13 c C 2.350 176.514 174.090 0.124 0.000 1.317 13 c CA -0.342 56.054 56.329 0.110 0.000 1.716 13 c CB -1.813 40.769 42.510 0.120 0.000 1.819 13 c HN 0.196 nan 8.230 nan 0.000 0.578 14 L N 2.672 123.944 121.223 0.082 0.000 2.012 14 L HA -0.152 4.189 4.340 0.003 0.000 0.210 14 L C 2.819 179.732 176.870 0.071 0.000 1.073 14 L CA 2.888 57.768 54.840 0.066 0.000 0.748 14 L CB -1.169 40.920 42.059 0.050 0.000 0.891 14 L HN 0.469 nan 8.230 nan 0.000 0.431 15 T N -3.516 111.088 114.554 0.083 0.000 2.788 15 T HA -0.279 4.073 4.350 0.003 0.000 0.268 15 T C 1.929 176.698 174.700 0.116 0.000 1.044 15 T CA 1.479 63.629 62.100 0.083 0.000 1.139 15 T CB -1.088 67.823 68.868 0.072 0.000 0.867 15 T HN 0.418 nan 8.240 nan 0.000 0.454 16 Y N 3.188 123.492 120.300 0.006 0.000 2.145 16 Y HA -0.063 4.482 4.550 -0.009 0.000 0.286 16 Y C 2.504 178.405 175.900 0.002 0.000 1.145 16 Y CA 1.309 59.411 58.100 0.003 0.000 1.148 16 Y CB -0.699 37.761 38.460 0.002 0.000 0.981 16 Y HN 0.199 nan 8.280 nan 0.000 0.507 17 V N -1.206 118.658 119.914 -0.082 0.000 3.305 17 V HA -0.107 4.015 4.120 0.003 0.000 0.269 17 V C 1.157 177.181 176.094 -0.118 0.000 1.157 17 V CA 1.615 63.814 62.300 -0.168 0.000 1.157 17 V CB -0.671 31.118 31.823 -0.057 0.000 0.772 17 V HN 0.492 nan 8.190 nan 0.000 0.498 18 Q N 0.616 120.374 119.800 -0.069 0.000 2.220 18 Q HA 0.425 4.767 4.340 0.003 0.000 0.205 18 Q C 1.530 177.492 176.000 -0.064 0.000 0.865 18 Q CA 0.452 56.224 55.803 -0.052 0.000 0.960 18 Q CB 0.808 29.544 28.738 -0.004 0.000 1.097 18 Q HN 0.883 nan 8.270 nan 0.000 0.493 19 G N -0.096 108.640 108.800 -0.106 0.000 2.179 19 G HA2 -0.216 3.746 3.960 0.003 0.000 0.220 19 G HA3 -0.216 3.746 3.960 0.003 0.000 0.220 19 G C 0.432 175.314 174.900 -0.030 0.000 0.990 19 G CA -0.396 44.647 45.100 -0.094 0.000 0.646 19 G HN 0.516 nan 8.290 nan 0.000 0.517 20 G N 0.225 109.035 108.800 0.017 0.000 2.621 20 G HA2 0.591 4.553 3.960 0.003 0.000 0.271 20 G HA3 0.591 4.553 3.960 0.003 0.000 0.271 20 G C -1.924 173.081 174.900 0.175 0.000 1.236 20 G CA -0.559 44.588 45.100 0.077 0.000 0.958 20 G HN 0.240 nan 8.290 nan 0.000 0.512 21 P HA 0.468 nan 4.420 nan 0.000 0.272 21 P C 0.489 177.903 177.300 0.190 0.000 1.223 21 P CA 0.548 63.748 63.100 0.165 0.000 0.784 21 P CB 1.382 33.124 31.700 0.069 0.000 0.923 22 G N 1.228 110.035 108.800 0.010 0.000 2.367 22 G HA2 0.265 4.227 3.960 0.003 0.000 0.272 22 G HA3 0.265 4.227 3.960 0.003 0.000 0.272 22 G C -3.238 171.106 174.900 -0.927 0.000 1.271 22 G CA -0.692 44.110 45.100 -0.497 0.000 0.893 22 G HN 0.414 nan 8.290 nan 0.000 0.485 23 P HA 0.396 nan 4.420 nan 0.000 0.279 23 P C 0.454 177.536 177.300 -0.364 0.000 1.239 23 P CA 0.077 62.657 63.100 -0.867 0.000 0.789 23 P CB 1.462 32.806 31.700 -0.593 0.000 0.933 24 S N 1.118 116.688 115.700 -0.218 0.000 2.589 24 S HA 0.181 4.653 4.470 0.003 0.000 0.265 24 S C 1.863 176.406 174.600 -0.094 0.000 1.342 24 S CA 0.143 58.273 58.200 -0.117 0.000 1.005 24 S CB -0.103 63.059 63.200 -0.063 0.000 0.909 24 S HN 0.602 nan 8.310 nan 0.000 0.555 25 G N 0.810 109.570 108.800 -0.065 0.000 2.505 25 G HA2 -0.241 3.720 3.960 0.003 0.000 0.220 25 G HA3 -0.241 3.720 3.960 0.003 0.000 0.220 25 G C 1.082 175.961 174.900 -0.035 0.000 1.145 25 G CA 1.211 46.282 45.100 -0.047 0.000 0.761 25 G HN 0.829 nan 8.290 nan 0.000 0.571 26 E N -0.689 119.494 120.200 -0.028 0.000 2.106 26 E HA -0.049 4.303 4.350 0.003 0.000 0.192 26 E C 2.370 178.963 176.600 -0.011 0.000 0.984 26 E CA 0.794 57.185 56.400 -0.014 0.000 0.806 26 E CB -0.538 29.158 29.700 -0.007 0.000 0.750 26 E HN 0.429 nan 8.360 nan 0.000 0.458 27 c N 0.078 118.665 118.600 -0.020 0.000 2.436 27 c HA -0.184 4.388 4.570 0.003 0.000 0.277 27 c C 2.691 176.771 174.090 -0.016 0.000 1.241 27 c CA 0.888 57.210 56.329 -0.011 0.000 1.721 27 c CB -1.029 41.466 42.510 -0.025 0.000 2.043 27 c HN 0.571 nan 8.230 nan 0.000 0.472 28 c N 1.396 119.972 118.600 -0.039 0.000 2.425 28 c HA -0.107 4.465 4.570 0.003 0.000 0.277 28 c C 2.748 176.829 174.090 -0.017 0.000 1.280 28 c CA 1.618 57.926 56.329 -0.036 0.000 1.744 28 c CB -1.929 40.550 42.510 -0.053 0.000 1.989 28 c HN 0.827 nan 8.230 nan 0.000 0.491 29 N N 1.196 119.889 118.700 -0.012 0.000 2.104 29 N HA -0.116 4.626 4.740 0.003 0.000 0.190 29 N C 1.900 177.417 175.510 0.011 0.000 1.024 29 N CA 2.072 55.122 53.050 -0.000 0.000 0.853 29 N CB -0.454 38.032 38.487 -0.001 0.000 1.008 29 N HN 0.534 nan 8.380 nan 0.000 0.424 30 G N 1.141 109.948 108.800 0.012 0.000 2.459 30 G HA2 -0.210 3.752 3.960 0.003 0.000 0.217 30 G HA3 -0.210 3.752 3.960 0.003 0.000 0.217 30 G C 1.690 176.609 174.900 0.031 0.000 1.183 30 G CA 0.931 46.044 45.100 0.023 0.000 0.776 30 G HN 0.283 nan 8.290 nan 0.000 0.552 31 V N 0.714 120.643 119.914 0.026 0.000 2.343 31 V HA -0.134 3.988 4.120 0.003 0.000 0.247 31 V C 2.806 178.927 176.094 0.045 0.000 1.051 31 V CA 2.657 64.975 62.300 0.030 0.000 1.036 31 V CB -0.400 31.428 31.823 0.009 0.000 0.654 31 V HN 0.458 nan 8.190 nan 0.000 0.451 32 R N -0.469 120.049 120.500 0.031 0.000 2.091 32 R HA -0.198 4.144 4.340 0.003 0.000 0.238 32 R C 2.037 178.391 176.300 0.090 0.000 1.136 32 R CA 2.311 58.444 56.100 0.055 0.000 0.959 32 R CB -0.479 29.836 30.300 0.025 0.000 0.856 32 R HN 0.579 nan 8.270 nan 0.000 0.437 33 D N 0.569 121.004 120.400 0.058 0.000 2.116 33 D HA -0.206 4.436 4.640 0.003 0.000 0.193 33 D C 1.919 178.255 176.300 0.060 0.000 0.998 33 D CA 1.251 55.282 54.000 0.051 0.000 0.836 33 D CB -0.229 40.592 40.800 0.035 0.000 0.951 33 D HN 0.248 nan 8.370 nan 0.000 0.449 34 L N -0.293 120.972 121.223 0.070 0.000 2.046 34 L HA -0.231 4.111 4.340 0.003 0.000 0.208 34 L C 2.422 179.351 176.870 0.098 0.000 1.077 34 L CA 1.268 56.154 54.840 0.076 0.000 0.747 34 L CB -0.407 41.700 42.059 0.080 0.000 0.896 34 L HN 0.191 nan 8.230 nan 0.000 0.432 35 H N 0.323 119.403 119.070 0.018 0.000 2.352 35 H HA -0.180 4.382 4.556 0.009 0.000 0.299 35 H C 1.994 177.337 175.328 0.026 0.000 1.097 35 H CA 2.333 58.393 56.048 0.019 0.000 1.311 35 H CB 0.025 29.791 29.762 0.006 0.000 1.377 35 H HN 0.264 nan 8.280 nan 0.000 0.504 36 N N -0.275 118.429 118.700 0.008 0.000 2.244 36 N HA -0.095 4.647 4.740 0.003 0.000 0.183 36 N C 1.646 177.123 175.510 -0.055 0.000 1.016 36 N CA 1.249 54.271 53.050 -0.046 0.000 0.866 36 N CB 0.036 38.538 38.487 0.025 0.000 0.980 36 N HN 0.550 nan 8.380 nan 0.000 0.430 37 Q N -0.439 119.349 119.800 -0.021 0.000 2.331 37 Q HA 0.209 4.551 4.340 0.003 0.000 0.203 37 Q C 0.129 176.118 176.000 -0.018 0.000 0.944 37 Q CA 0.455 56.251 55.803 -0.011 0.000 0.892 37 Q CB 0.356 29.099 28.738 0.009 0.000 0.983 37 Q HN 0.254 nan 8.270 nan 0.000 0.482 38 A N 2.098 124.898 122.820 -0.033 0.000 3.126 38 A HA 0.045 4.366 4.320 0.003 0.000 0.268 38 A C 1.209 178.762 177.584 -0.052 0.000 1.605 38 A CA -0.437 51.588 52.037 -0.020 0.000 1.305 38 A CB -0.326 18.686 19.000 0.022 0.000 1.160 38 A HN 0.353 nan 8.150 nan 0.000 0.609 39 Q N 0.486 120.259 119.800 -0.045 0.000 2.389 39 Q HA 0.014 4.356 4.340 0.003 0.000 0.204 39 Q C 0.823 176.818 176.000 -0.009 0.000 0.944 39 Q CA 1.056 56.830 55.803 -0.048 0.000 0.908 39 Q CB -0.153 28.559 28.738 -0.042 0.000 1.002 39 Q HN 0.632 nan 8.270 nan 0.000 0.493 40 S N -0.663 115.043 115.700 0.010 0.000 2.718 40 S HA 0.392 4.864 4.470 0.003 0.000 0.300 40 S C 0.661 175.292 174.600 0.052 0.000 1.117 40 S CA -0.314 57.902 58.200 0.027 0.000 1.002 40 S CB 1.791 65.001 63.200 0.018 0.000 1.092 40 S HN 0.180 nan 8.310 nan 0.000 0.542 41 S N 1.050 116.786 115.700 0.061 0.000 2.368 41 S HA 0.009 4.481 4.470 0.003 0.000 0.225 41 S C 2.071 176.700 174.600 0.049 0.000 1.030 41 S CA 1.344 59.589 58.200 0.075 0.000 0.999 41 S CB -1.217 62.026 63.200 0.073 0.000 0.844 41 S HN 0.960 nan 8.310 nan 0.000 0.459 42 G N 2.150 110.970 108.800 0.033 0.000 2.446 42 G HA2 -0.243 3.719 3.960 0.003 0.000 0.217 42 G HA3 -0.243 3.719 3.960 0.003 0.000 0.217 42 G C 1.057 175.969 174.900 0.021 0.000 1.168 42 G CA 1.090 46.203 45.100 0.021 0.000 0.771 42 G HN 0.381 nan 8.290 nan 0.000 0.551 43 D N 0.482 120.898 120.400 0.026 0.000 2.117 43 D HA -0.062 4.579 4.640 0.003 0.000 0.197 43 D C 2.707 179.033 176.300 0.043 0.000 0.987 43 D CA 0.636 54.653 54.000 0.028 0.000 0.829 43 D CB -0.213 40.600 40.800 0.022 0.000 0.961 43 D HN 0.279 nan 8.370 nan 0.000 0.460 44 R N 0.440 120.975 120.500 0.059 0.000 2.081 44 R HA -0.117 4.225 4.340 0.003 0.000 0.235 44 R C 2.362 178.698 176.300 0.059 0.000 1.131 44 R CA 0.941 57.098 56.100 0.094 0.000 0.960 44 R CB -0.268 30.101 30.300 0.115 0.000 0.856 44 R HN 0.279 nan 8.270 nan 0.000 0.436 45 Q N 0.087 119.898 119.800 0.018 0.000 2.084 45 Q HA -0.133 4.209 4.340 0.003 0.000 0.202 45 Q C 1.635 177.614 176.000 -0.036 0.000 0.978 45 Q CA 1.985 57.770 55.803 -0.030 0.000 0.844 45 Q CB 0.133 28.857 28.738 -0.024 0.000 0.898 45 Q HN 0.292 nan 8.270 nan 0.000 0.426 46 T N -0.013 114.536 114.554 -0.007 0.000 2.708 46 T HA -0.113 4.238 4.350 0.003 0.000 0.266 46 T C 1.869 176.569 174.700 0.000 0.000 1.037 46 T CA 1.363 63.460 62.100 -0.006 0.000 1.146 46 T CB -0.276 68.595 68.868 0.005 0.000 0.865 46 T HN 0.086 nan 8.240 nan 0.000 0.435 47 V N 0.882 120.813 119.914 0.029 0.000 2.343 47 V HA -0.209 3.913 4.120 0.003 0.000 0.247 47 V C 2.848 178.975 176.094 0.055 0.000 1.051 47 V CA 1.413 63.751 62.300 0.062 0.000 1.036 47 V CB -0.836 31.052 31.823 0.108 0.000 0.654 47 V HN 0.687 nan 8.190 nan 0.000 0.451 48 c N 0.828 119.421 118.600 -0.011 0.000 2.376 48 c HA -0.234 4.338 4.570 0.003 0.000 0.275 48 c C 2.785 176.750 174.090 -0.208 0.000 1.200 48 c CA 1.927 58.078 56.329 -0.296 0.000 1.756 48 c CB -1.452 40.681 42.510 -0.629 0.000 2.050 48 c HN 0.658 nan 8.230 nan 0.000 0.460 49 N N -0.035 118.584 118.700 -0.136 0.000 2.188 49 N HA -0.100 4.641 4.740 0.003 0.000 0.184 49 N C 1.727 177.208 175.510 -0.049 0.000 1.018 49 N CA 1.811 54.805 53.050 -0.093 0.000 0.858 49 N CB -0.715 37.730 38.487 -0.070 0.000 0.989 49 N HN 0.613 nan 8.380 nan 0.000 0.426 50 c N 1.004 119.590 118.600 -0.023 0.000 2.413 50 c HA -0.056 4.516 4.570 0.003 0.000 0.276 50 c C 2.833 176.929 174.090 0.010 0.000 1.248 50 c CA 0.357 56.686 56.329 0.000 0.000 1.742 50 c CB -1.277 41.242 42.510 0.016 0.000 2.017 50 c HN 0.415 nan 8.230 nan 0.000 0.481 51 L N 0.615 121.851 121.223 0.023 0.000 2.141 51 L HA -0.138 4.203 4.340 0.003 0.000 0.209 51 L C 2.681 179.565 176.870 0.023 0.000 1.094 51 L CA 1.398 56.267 54.840 0.049 0.000 0.763 51 L CB -0.645 41.486 42.059 0.121 0.000 0.908 51 L HN 0.425 nan 8.230 nan 0.000 0.437 52 K N 0.385 120.775 120.400 -0.016 0.000 2.025 52 K HA -0.130 4.191 4.320 0.003 0.000 0.207 52 K C 2.050 178.642 176.600 -0.013 0.000 1.049 52 K CA 1.427 57.698 56.287 -0.026 0.000 0.933 52 K CB -0.260 32.200 32.500 -0.066 0.000 0.714 52 K HN 0.288 nan 8.250 nan 0.000 0.438 53 G N 1.191 109.983 108.800 -0.013 0.000 2.408 53 G HA2 -0.196 3.766 3.960 0.003 0.000 0.217 53 G HA3 -0.196 3.766 3.960 0.003 0.000 0.217 53 G C 1.498 176.400 174.900 0.004 0.000 1.150 53 G CA 0.726 45.822 45.100 -0.006 0.000 0.776 53 G HN 0.252 nan 8.290 nan 0.000 0.542 54 I N 1.364 121.940 120.570 0.010 0.000 2.252 54 I HA -0.140 4.032 4.170 0.003 0.000 0.245 54 I C 3.265 179.393 176.117 0.018 0.000 1.102 54 I CA 0.946 62.257 61.300 0.018 0.000 1.385 54 I CB -0.126 37.889 38.000 0.025 0.000 1.064 54 I HN 0.230 nan 8.210 nan 0.000 0.414 55 A N 0.687 123.517 122.820 0.017 0.000 1.908 55 A HA -0.246 4.076 4.320 0.003 0.000 0.218 55 A C 2.383 179.971 177.584 0.007 0.000 1.181 55 A CA 1.681 53.725 52.037 0.013 0.000 0.627 55 A CB -0.631 18.377 19.000 0.013 0.000 0.818 55 A HN 0.316 nan 8.150 nan 0.000 0.445 56 R N -1.198 119.305 120.500 0.005 0.000 2.096 56 R HA -0.116 4.226 4.340 0.003 0.000 0.235 56 R C 2.043 178.350 176.300 0.013 0.000 1.127 56 R CA 1.124 57.227 56.100 0.004 0.000 0.968 56 R CB -0.419 29.881 30.300 0.000 0.000 0.861 56 R HN 0.530 nan 8.270 nan 0.000 0.440 57 G N -0.090 108.720 108.800 0.017 0.000 3.042 57 G HA2 0.113 4.075 3.960 0.003 0.000 0.212 57 G HA3 0.113 4.075 3.960 0.003 0.000 0.212 57 G C 0.442 175.366 174.900 0.040 0.000 1.166 57 G CA -0.305 44.810 45.100 0.025 0.000 0.767 57 G HN 0.065 nan 8.290 nan 0.000 0.546 58 I N 1.294 121.887 120.570 0.038 0.000 2.325 58 I HA 0.148 4.320 4.170 0.003 0.000 0.291 58 I C 0.120 176.281 176.117 0.074 0.000 1.019 58 I CA -1.032 60.300 61.300 0.053 0.000 1.302 58 I CB 0.995 39.013 38.000 0.031 0.000 1.401 58 I HN 0.085 nan 8.210 nan 0.000 0.485 59 H N 8.221 127.288 119.070 -0.006 0.000 2.929 59 H HA 0.064 4.623 4.556 0.004 0.000 0.317 59 H C 0.167 175.488 175.328 -0.011 0.000 1.031 59 H CA 0.429 56.472 56.048 -0.007 0.000 1.466 59 H CB 0.264 30.023 29.762 -0.004 0.000 1.482 59 H HN 0.576 nan 8.280 nan 0.000 0.561 60 N N 2.756 121.237 118.700 -0.365 0.000 2.780 60 N HA -0.221 4.521 4.740 0.003 0.000 0.247 60 N C -0.915 174.506 175.510 -0.149 0.000 1.076 60 N CA 0.499 53.361 53.050 -0.314 0.000 0.688 60 N CB -1.460 36.778 38.487 -0.416 0.000 0.957 60 N HN 0.534 nan 8.380 nan 0.000 0.551 61 L N 1.158 122.320 121.223 -0.103 0.000 2.513 61 L HA 0.140 4.482 4.340 0.003 0.000 0.272 61 L C 0.761 177.578 176.870 -0.089 0.000 1.187 61 L CA 0.303 55.098 54.840 -0.075 0.000 0.895 61 L CB 0.417 42.446 42.059 -0.050 0.000 1.147 61 L HN 0.183 nan 8.230 nan 0.000 0.483 62 N N 5.278 123.914 118.700 -0.107 0.000 2.437 62 N HA 0.086 4.828 4.740 0.003 0.000 0.243 62 N C 0.908 176.345 175.510 -0.121 0.000 1.041 62 N CA -0.148 52.828 53.050 -0.122 0.000 0.940 62 N CB 0.695 39.086 38.487 -0.160 0.000 1.133 62 N HN 0.800 nan 8.380 nan 0.000 0.506 63 L N 2.987 124.159 121.223 -0.086 0.000 2.046 63 L HA -0.199 4.143 4.340 0.003 0.000 0.208 63 L C 1.807 178.635 176.870 -0.071 0.000 1.077 63 L CA 0.931 55.732 54.840 -0.066 0.000 0.747 63 L CB -0.362 41.670 42.059 -0.045 0.000 0.896 63 L HN 0.500 nan 8.230 nan 0.000 0.432 64 N N 0.307 118.961 118.700 -0.078 0.000 2.069 64 N HA -0.181 4.560 4.740 0.003 0.000 0.191 64 N C 1.628 177.074 175.510 -0.105 0.000 1.031 64 N CA 1.390 54.398 53.050 -0.069 0.000 0.852 64 N CB -0.573 37.879 38.487 -0.058 0.000 1.018 64 N HN 0.302 nan 8.380 nan 0.000 0.423 65 N N 0.981 119.546 118.700 -0.226 0.000 2.084 65 N HA -0.036 4.705 4.740 0.003 0.000 0.190 65 N C 1.697 177.026 175.510 -0.301 0.000 1.030 65 N CA 1.316 54.072 53.050 -0.491 0.000 0.849 65 N CB -0.682 37.218 38.487 -0.979 0.000 1.012 65 N HN 0.247 nan 8.380 nan 0.000 0.423 66 A N 0.924 123.623 122.820 -0.202 0.000 1.892 66 A HA -0.098 4.224 4.320 0.003 0.000 0.218 66 A C 2.297 179.879 177.584 -0.003 0.000 1.188 66 A CA 2.329 54.327 52.037 -0.064 0.000 0.631 66 A CB -1.109 17.863 19.000 -0.047 0.000 0.822 66 A HN 0.338 nan 8.150 nan 0.000 0.447 67 A N -0.038 122.774 122.820 -0.013 0.000 2.019 67 A HA -0.034 4.288 4.320 0.003 0.000 0.219 67 A C 2.397 179.995 177.584 0.023 0.000 1.164 67 A CA 2.134 54.176 52.037 0.009 0.000 0.644 67 A CB -0.797 18.203 19.000 0.002 0.000 0.805 67 A HN 1.072 nan 8.150 nan 0.000 0.449 68 S N -0.381 115.346 115.700 0.047 0.000 2.489 68 S HA 0.017 4.489 4.470 0.003 0.000 0.228 68 S C 1.737 176.402 174.600 0.108 0.000 0.995 68 S CA 0.747 58.998 58.200 0.085 0.000 0.934 68 S CB -0.692 62.594 63.200 0.143 0.000 0.771 68 S HN 0.472 nan 8.310 nan 0.000 0.522 69 I N 2.559 123.209 120.570 0.133 0.000 2.118 69 I HA -0.124 4.047 4.170 0.003 0.000 0.241 69 I C -0.662 175.464 176.117 0.016 0.000 1.070 69 I CA 1.406 62.773 61.300 0.111 0.000 1.327 69 I CB -1.410 36.662 38.000 0.121 0.000 1.034 69 I HN 0.273 nan 8.210 nan 0.000 0.405 70 P HA -0.172 nan 4.420 nan 0.000 0.215 70 P C 1.851 179.114 177.300 -0.061 0.000 1.157 70 P CA 2.135 65.190 63.100 -0.074 0.000 0.868 70 P CB -0.122 31.507 31.700 -0.118 0.000 0.788 71 S N -0.762 114.916 115.700 -0.037 0.000 2.368 71 S HA -0.107 4.365 4.470 0.003 0.000 0.224 71 S C 1.877 176.462 174.600 -0.025 0.000 1.029 71 S CA 0.941 59.123 58.200 -0.030 0.000 0.988 71 S CB -0.987 62.204 63.200 -0.015 0.000 0.838 71 S HN -0.013 nan 8.310 nan 0.000 0.462 72 K N 0.776 121.169 120.400 -0.012 0.000 2.147 72 K HA 0.098 4.420 4.320 0.003 0.000 0.205 72 K C 1.922 178.491 176.600 -0.051 0.000 1.049 72 K CA 0.970 57.241 56.287 -0.027 0.000 0.936 72 K CB -0.900 31.586 32.500 -0.024 0.000 0.722 72 K HN 0.506 nan 8.250 nan 0.000 0.446 73 c N 0.414 118.983 118.600 -0.053 0.000 2.791 73 c HA 0.160 4.731 4.570 0.003 0.000 0.270 73 c C 0.168 174.222 174.090 -0.061 0.000 1.257 73 c CA -0.532 55.761 56.329 -0.060 0.000 1.699 73 c CB -1.594 40.882 42.510 -0.057 0.000 1.904 73 c HN 0.579 nan 8.230 nan 0.000 0.603 74 N N -0.100 118.564 118.700 -0.061 0.000 2.738 74 N HA -0.134 4.608 4.740 0.003 0.000 0.249 74 N C -0.764 174.685 175.510 -0.101 0.000 1.047 74 N CA -0.056 52.954 53.050 -0.067 0.000 0.707 74 N CB -0.958 37.500 38.487 -0.049 0.000 0.937 74 N HN 0.346 nan 8.380 nan 0.000 0.545 75 V N 0.800 120.631 119.914 -0.140 0.000 2.495 75 V HA 0.272 4.394 4.120 0.003 0.000 0.298 75 V C 0.322 176.231 176.094 -0.308 0.000 1.031 75 V CA -0.813 61.336 62.300 -0.253 0.000 0.871 75 V CB 1.887 33.578 31.823 -0.219 0.000 0.988 75 V HN 0.208 nan 8.190 nan 0.000 0.432 76 N N 3.001 121.420 118.700 -0.469 0.000 3.243 76 N HA 0.126 4.868 4.740 0.003 0.000 0.310 76 N C -0.199 175.171 175.510 -0.233 0.000 1.313 76 N CA 0.048 52.933 53.050 -0.275 0.000 1.204 76 N CB 0.466 38.883 38.487 -0.116 0.000 1.483 76 N HN 0.466 nan 8.380 nan 0.000 0.553 77 V N 2.578 122.329 119.914 -0.271 0.000 2.529 77 V HA 0.065 4.187 4.120 0.003 0.000 0.292 77 V C -1.173 174.683 176.094 -0.397 0.000 1.028 77 V CA -0.757 61.336 62.300 -0.345 0.000 1.074 77 V CB 0.788 32.340 31.823 -0.452 0.000 0.958 77 V HN 0.307 nan 8.190 nan 0.000 0.481 78 P HA 0.210 nan 4.420 nan 0.000 0.249 78 P C -0.909 176.297 177.300 -0.157 0.000 1.593 78 P CA 0.217 63.126 63.100 -0.319 0.000 0.896 78 P CB -0.359 30.966 31.700 -0.626 0.000 1.581 79 Y N -5.203 115.043 120.300 -0.091 0.000 2.814 79 Y HA 0.492 5.047 4.550 0.008 0.000 0.348 79 Y C -0.915 174.962 175.900 -0.037 0.000 1.245 79 Y CA -1.345 56.714 58.100 -0.067 0.000 1.086 79 Y CB -0.154 38.262 38.460 -0.073 0.000 1.373 79 Y HN -0.406 nan 8.280 nan 0.000 0.451 80 T N 2.923 117.597 114.554 0.199 0.000 2.767 80 T HA 0.500 4.852 4.350 0.003 0.000 0.288 80 T C -0.013 174.801 174.700 0.191 0.000 0.963 80 T CA -0.429 61.736 62.100 0.109 0.000 1.019 80 T CB 0.293 69.199 68.868 0.064 0.000 0.923 80 T HN 0.514 nan 8.240 nan 0.000 0.468 81 I N 4.337 124.989 120.570 0.137 0.000 2.581 81 I HA 0.231 4.403 4.170 0.003 0.000 0.285 81 I C 0.836 176.997 176.117 0.074 0.000 1.129 81 I CA 0.427 61.813 61.300 0.143 0.000 1.397 81 I CB -0.005 38.057 38.000 0.102 0.000 1.399 81 I HN 0.729 nan 8.210 nan 0.000 0.537 82 S N 5.986 121.722 115.700 0.061 0.000 2.636 82 S HA 0.465 4.936 4.470 0.003 0.000 0.268 82 S C -2.583 172.023 174.600 0.011 0.000 1.159 82 S CA -1.078 57.136 58.200 0.023 0.000 0.815 82 S CB 1.845 65.055 63.200 0.016 0.000 1.130 82 S HN 0.237 nan 8.310 nan 0.000 0.471 83 P HA 0.220 nan 4.420 nan 0.000 0.242 83 P C -0.287 177.005 177.300 -0.014 0.000 1.197 83 P CA 1.016 64.112 63.100 -0.007 0.000 0.765 83 P CB -0.138 31.556 31.700 -0.009 0.000 0.936 84 D N -0.717 119.675 120.400 -0.013 0.000 2.945 84 D HA 0.163 4.805 4.640 0.003 0.000 0.366 84 D C -0.183 176.102 176.300 -0.026 0.000 1.352 84 D CA -0.329 53.659 54.000 -0.020 0.000 0.810 84 D CB -0.391 40.400 40.800 -0.015 0.000 1.170 84 D HN -0.036 nan 8.370 nan 0.000 0.461 85 I N 0.128 120.672 120.570 -0.043 0.000 2.634 85 I HA 0.137 4.309 4.170 0.003 0.000 0.284 85 I C 0.616 176.677 176.117 -0.094 0.000 1.124 85 I CA -0.336 60.924 61.300 -0.068 0.000 1.417 85 I CB 0.645 38.556 38.000 -0.147 0.000 1.396 85 I HN 0.036 nan 8.210 nan 0.000 0.571 86 D N 5.313 125.664 120.400 -0.080 0.000 2.422 86 D HA 0.151 4.793 4.640 0.003 0.000 0.227 86 D C 0.286 176.507 176.300 -0.132 0.000 1.190 86 D CA -0.322 53.630 54.000 -0.080 0.000 0.905 86 D CB 0.682 41.455 40.800 -0.044 0.000 1.034 86 D HN 0.529 nan 8.370 nan 0.000 0.507 87 c N 2.212 120.716 118.600 -0.160 0.000 2.626 87 c HA 0.021 4.592 4.570 0.003 0.000 0.266 87 c C 2.295 176.307 174.090 -0.130 0.000 1.317 87 c CA 0.528 56.727 56.329 -0.216 0.000 1.716 87 c CB -1.517 40.855 42.510 -0.229 0.000 1.819 87 c HN 0.711 nan 8.230 nan 0.000 0.578 88 S N 0.338 115.987 115.700 -0.085 0.000 2.501 88 S HA 0.091 4.562 4.470 0.003 0.000 0.220 88 S C 1.251 175.831 174.600 -0.032 0.000 0.997 88 S CA 0.359 58.529 58.200 -0.050 0.000 0.919 88 S CB -0.203 62.976 63.200 -0.036 0.000 0.778 88 S HN 0.686 nan 8.310 nan 0.000 0.523 89 R N 0.653 121.131 120.500 -0.036 0.000 2.700 89 R HA 0.437 4.779 4.340 0.003 0.000 0.399 89 R C -0.920 175.373 176.300 -0.012 0.000 1.115 89 R CA -0.205 55.888 56.100 -0.011 0.000 1.058 89 R CB 0.220 30.519 30.300 -0.002 0.000 1.389 89 R HN 0.408 nan 8.270 nan 0.000 0.582 90 I N 2.579 123.126 120.570 -0.038 0.000 2.494 90 I HA 0.003 4.174 4.170 0.003 0.000 0.289 90 I C -0.251 175.857 176.117 -0.016 0.000 1.106 90 I CA 0.170 61.403 61.300 -0.111 0.000 1.369 90 I CB -0.282 37.649 38.000 -0.115 0.000 1.410 90 I HN 0.170 nan 8.210 nan 0.000 0.523 91 Y N 0.000 120.337 120.300 0.061 0.000 2.660 91 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 91 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 91 Y CB 0.000 38.487 38.460 0.046 0.000 1.050 91 Y HN 0.000 nan 8.280 nan 0.000 0.758