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 2ppb_1_O DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYPVE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 3 E N 0.677 120.856 120.200 -0.034 0.000 2.250 3 E HA 0.578 4.929 4.350 0.001 0.000 0.265 3 E C -2.423 174.140 176.600 -0.063 0.000 1.033 3 E CA -1.607 54.767 56.400 -0.043 0.000 0.888 3 E CB 0.279 29.947 29.700 -0.053 0.000 1.151 3 E HN 0.352 nan 8.360 nan 0.000 0.412 4 P HA 0.056 nan 4.420 nan 0.000 0.264 4 P C 0.143 177.386 177.300 -0.095 0.000 1.193 4 P CA 0.325 63.389 63.100 -0.060 0.000 0.763 4 P CB 0.235 31.910 31.700 -0.043 0.000 0.810 5 G N 3.431 112.178 108.800 -0.089 0.000 2.379 5 G HA2 -0.309 3.652 3.960 0.001 0.000 0.281 5 G HA3 -0.309 3.652 3.960 0.001 0.000 0.281 5 G C 0.981 175.770 174.900 -0.185 0.000 0.855 5 G CA 0.350 45.386 45.100 -0.108 0.000 1.105 5 G HN 0.604 nan 8.290 nan 0.000 0.482 6 I N -0.257 120.156 120.570 -0.262 0.000 2.335 6 I HA -0.128 4.043 4.170 0.001 0.000 0.251 6 I C 2.102 177.809 176.117 -0.683 0.000 1.129 6 I CA 2.186 63.167 61.300 -0.532 0.000 1.402 6 I CB 0.009 37.665 38.000 -0.573 0.000 1.069 6 I HN 0.377 nan 8.210 nan 0.000 0.424 7 D N 0.699 120.913 120.400 -0.311 0.000 2.084 7 D HA -0.204 4.437 4.640 0.001 0.000 0.196 7 D C 2.088 178.365 176.300 -0.039 0.000 0.985 7 D CA 1.358 55.309 54.000 -0.082 0.000 0.826 7 D CB -0.456 40.345 40.800 0.001 0.000 0.978 7 D HN 0.377 nan 8.370 nan 0.000 0.456 8 K N 0.672 121.030 120.400 -0.070 0.000 2.059 8 K HA -0.132 4.189 4.320 0.001 0.000 0.212 8 K C 2.393 178.965 176.600 -0.048 0.000 1.050 8 K CA 0.739 57.001 56.287 -0.043 0.000 0.927 8 K CB -0.276 32.191 32.500 -0.054 0.000 0.714 8 K HN 0.108 nan 8.250 nan 0.000 0.447 9 L N 0.035 121.185 121.223 -0.121 0.000 2.017 9 L HA -0.185 4.155 4.340 0.001 0.000 0.208 9 L C 2.354 179.226 176.870 0.002 0.000 1.073 9 L CA 1.480 56.247 54.840 -0.121 0.000 0.745 9 L CB -0.328 41.598 42.059 -0.222 0.000 0.894 9 L HN 0.242 nan 8.230 nan 0.000 0.432 10 F N -0.426 119.493 119.950 -0.052 0.000 2.120 10 F HA -0.240 4.288 4.527 0.001 0.000 0.300 10 F C 2.396 178.172 175.800 -0.040 0.000 1.095 10 F CA 0.692 58.660 58.000 -0.054 0.000 1.249 10 F CB -0.564 38.407 39.000 -0.048 0.000 0.995 10 F HN 0.190 nan 8.300 nan 0.000 0.480 11 G N -0.285 108.623 108.800 0.179 0.000 2.471 11 G HA2 -0.189 3.771 3.960 0.001 0.000 0.219 11 G HA3 -0.189 3.771 3.960 0.001 0.000 0.219 11 G C 1.481 176.433 174.900 0.086 0.000 1.125 11 G CA 0.359 45.520 45.100 0.102 0.000 0.775 11 G HN 0.272 nan 8.290 nan 0.000 0.548 12 M N 0.386 120.029 119.600 0.071 0.000 2.394 12 M HA 0.105 4.585 4.480 0.001 0.000 0.264 12 M C 0.867 177.269 176.300 0.170 0.000 1.073 12 M CA 0.377 55.722 55.300 0.076 0.000 1.111 12 M CB -0.012 32.572 32.600 -0.027 0.000 1.401 12 M HN 0.118 nan 8.290 nan 0.000 0.448 13 V N -2.365 117.631 119.914 0.136 0.000 2.850 13 V HA 0.278 4.399 4.120 0.001 0.000 0.315 13 V C 0.534 176.717 176.094 0.149 0.000 1.064 13 V CA -0.919 61.517 62.300 0.227 0.000 0.979 13 V CB 1.206 33.110 31.823 0.135 0.000 1.039 13 V HN 0.270 nan 8.190 nan 0.000 0.452 14 D N 0.824 121.315 120.400 0.151 0.000 2.194 14 D HA 0.002 4.643 4.640 0.001 0.000 0.204 14 D C 0.888 177.194 176.300 0.011 0.000 0.964 14 D CA 0.943 54.982 54.000 0.065 0.000 0.846 14 D CB 0.548 41.379 40.800 0.051 0.000 0.962 14 D HN 0.546 nan 8.370 nan 0.000 0.490 15 S N -0.843 114.859 115.700 0.004 0.000 2.548 15 S HA 0.278 4.748 4.470 0.001 0.000 0.276 15 S C 0.425 174.923 174.600 -0.169 0.000 1.129 15 S CA -0.817 57.330 58.200 -0.089 0.000 0.931 15 S CB 2.473 65.651 63.200 -0.037 0.000 1.068 15 S HN -0.016 nan 8.310 nan 0.000 0.480 16 K N 2.738 122.886 120.400 -0.421 0.000 2.015 16 K HA -0.172 4.149 4.320 0.001 0.000 0.216 16 K C 0.873 177.263 176.600 -0.349 0.000 1.052 16 K CA 2.341 58.292 56.287 -0.560 0.000 0.937 16 K CB -0.421 31.447 32.500 -1.054 0.000 0.719 16 K HN 0.750 nan 8.250 nan 0.000 0.446 17 Y N 0.421 120.723 120.300 0.004 0.000 2.569 17 Y HA -0.085 4.466 4.550 0.001 0.000 0.293 17 Y C 2.277 178.206 175.900 0.048 0.000 1.144 17 Y CA 1.024 59.140 58.100 0.027 0.000 1.321 17 Y CB -0.476 37.991 38.460 0.012 0.000 0.982 17 Y HN 0.181 nan 8.280 nan 0.000 0.558 18 R N 0.116 120.690 120.500 0.124 0.000 2.080 18 R HA -0.078 4.263 4.340 0.001 0.000 0.222 18 R C 2.126 178.494 176.300 0.113 0.000 1.107 18 R CA 0.689 56.872 56.100 0.138 0.000 0.980 18 R CB -0.431 29.963 30.300 0.158 0.000 0.879 18 R HN 0.318 nan 8.270 nan 0.000 0.439 19 L N 0.786 122.054 121.223 0.075 0.000 2.013 19 L HA -0.185 4.156 4.340 0.001 0.000 0.212 19 L C 2.146 179.043 176.870 0.046 0.000 1.073 19 L CA 2.423 57.278 54.840 0.024 0.000 0.753 19 L CB -1.180 40.929 42.059 0.083 0.000 0.890 19 L HN 0.190 nan 8.230 nan 0.000 0.432 20 T N -1.324 113.295 114.554 0.108 0.000 2.684 20 T HA -0.173 4.178 4.350 0.001 0.000 0.267 20 T C 1.887 176.635 174.700 0.081 0.000 1.036 20 T CA 1.865 64.032 62.100 0.111 0.000 1.148 20 T CB -0.300 68.672 68.868 0.174 0.000 0.863 20 T HN 0.262 nan 8.240 nan 0.000 0.436 21 V N 1.181 121.150 119.914 0.093 0.000 2.255 21 V HA -0.177 3.944 4.120 0.001 0.000 0.247 21 V C 2.639 178.769 176.094 0.060 0.000 1.051 21 V CA 1.860 64.206 62.300 0.078 0.000 1.018 21 V CB -0.991 30.889 31.823 0.095 0.000 0.641 21 V HN 0.347 nan 8.190 nan 0.000 0.445 22 V N -0.010 119.937 119.914 0.055 0.000 2.214 22 V HA -0.287 3.834 4.120 0.001 0.000 0.247 22 V C 2.456 178.551 176.094 0.002 0.000 1.051 22 V CA 2.368 64.684 62.300 0.027 0.000 1.003 22 V CB -0.761 31.029 31.823 -0.056 0.000 0.635 22 V HN 0.401 nan 8.190 nan 0.000 0.447 23 V N 0.406 120.311 119.914 -0.015 0.000 2.278 23 V HA -0.361 3.760 4.120 0.001 0.000 0.251 23 V C 2.670 178.769 176.094 0.009 0.000 1.062 23 V CA 2.418 64.714 62.300 -0.007 0.000 1.038 23 V CB -1.446 30.377 31.823 0.000 0.000 0.646 23 V HN 0.603 nan 8.190 nan 0.000 0.447 24 A N -0.577 122.255 122.820 0.020 0.000 1.855 24 A HA -0.220 4.100 4.320 0.001 0.000 0.215 24 A C 2.329 179.919 177.584 0.010 0.000 1.191 24 A CA 1.960 54.008 52.037 0.019 0.000 0.613 24 A CB -0.489 18.528 19.000 0.028 0.000 0.829 24 A HN 0.514 nan 8.150 nan 0.000 0.442 25 K N -0.940 119.470 120.400 0.017 0.000 2.147 25 K HA -0.186 4.135 4.320 0.001 0.000 0.205 25 K C 2.327 178.926 176.600 -0.002 0.000 1.049 25 K CA 1.495 57.790 56.287 0.014 0.000 0.936 25 K CB -0.127 32.392 32.500 0.031 0.000 0.722 25 K HN 0.348 nan 8.250 nan 0.000 0.446 26 R N 1.457 121.954 120.500 -0.006 0.000 2.062 26 R HA -0.058 4.282 4.340 0.001 0.000 0.231 26 R C 1.932 178.195 176.300 -0.061 0.000 1.136 26 R CA 1.932 58.016 56.100 -0.027 0.000 0.948 26 R CB -0.913 29.375 30.300 -0.019 0.000 0.845 26 R HN 0.124 nan 8.270 nan 0.000 0.430 27 A N 0.199 122.995 122.820 -0.041 0.000 1.978 27 A HA -0.227 4.094 4.320 0.001 0.000 0.220 27 A C 2.161 179.704 177.584 -0.069 0.000 1.170 27 A CA 1.738 53.743 52.037 -0.053 0.000 0.636 27 A CB -0.571 18.427 19.000 -0.003 0.000 0.810 27 A HN 0.555 nan 8.150 nan 0.000 0.448 28 Q N -0.508 119.260 119.800 -0.054 0.000 1.993 28 Q HA -0.259 4.082 4.340 0.001 0.000 0.202 28 Q C 2.345 178.265 176.000 -0.134 0.000 0.984 28 Q CA 2.290 58.052 55.803 -0.068 0.000 0.837 28 Q CB -0.254 28.459 28.738 -0.043 0.000 0.902 28 Q HN 0.944 nan 8.270 nan 0.000 0.423 29 Q N -0.329 119.401 119.800 -0.117 0.000 2.364 29 Q HA -0.118 4.223 4.340 0.001 0.000 0.207 29 Q C 1.758 177.642 176.000 -0.194 0.000 0.970 29 Q CA 0.926 56.648 55.803 -0.136 0.000 0.888 29 Q CB -0.216 28.582 28.738 0.101 0.000 0.951 29 Q HN 0.326 nan 8.270 nan 0.000 0.469 30 L N 0.099 121.158 121.223 -0.272 0.000 2.046 30 L HA -0.183 4.157 4.340 0.001 0.000 0.208 30 L C 2.048 178.567 176.870 -0.585 0.000 1.077 30 L CA 1.237 55.736 54.840 -0.570 0.000 0.747 30 L CB -0.147 41.424 42.059 -0.813 0.000 0.896 30 L HN 0.286 nan 8.230 nan 0.000 0.432 31 L N -1.612 119.502 121.223 -0.181 0.000 2.062 31 L HA -0.087 4.254 4.340 0.001 0.000 0.202 31 L C 2.580 179.440 176.870 -0.016 0.000 1.079 31 L CA 0.947 55.882 54.840 0.158 0.000 0.755 31 L CB -0.693 41.446 42.059 0.133 0.000 0.913 31 L HN 0.068 nan 8.230 nan 0.000 0.445 32 R N -0.062 120.330 120.500 -0.181 0.000 2.171 32 R HA -0.220 4.121 4.340 0.001 0.000 0.232 32 R C 2.130 178.286 176.300 -0.239 0.000 1.116 32 R CA 2.138 58.064 56.100 -0.289 0.000 0.901 32 R CB -0.535 29.429 30.300 -0.560 0.000 0.850 32 R HN 0.420 nan 8.270 nan 0.000 0.431 33 H N -0.192 118.866 119.070 -0.021 0.000 2.566 33 H HA 0.192 4.748 4.556 0.001 0.000 0.277 33 H C 0.652 176.004 175.328 0.039 0.000 1.046 33 H CA 1.000 57.047 56.048 -0.002 0.000 1.172 33 H CB -0.697 29.028 29.762 -0.062 0.000 1.319 33 H HN 0.592 nan 8.280 nan 0.000 0.621 34 G N -0.041 108.811 108.800 0.086 0.000 2.674 34 G HA2 -0.204 3.757 3.960 0.001 0.000 0.686 34 G HA3 -0.204 3.757 3.960 0.001 0.000 0.686 34 G C -0.271 174.695 174.900 0.111 0.000 1.195 34 G CA -0.556 44.620 45.100 0.128 0.000 0.776 34 G HN 0.211 nan 8.290 nan 0.000 0.654 35 F N 0.871 120.820 119.950 -0.003 0.000 2.780 35 F HA 0.225 4.753 4.527 0.001 0.000 0.299 35 F C 2.359 178.203 175.800 0.073 0.000 1.146 35 F CA 0.744 58.709 58.000 -0.059 0.000 1.428 35 F CB 0.383 39.281 39.000 -0.170 0.000 1.115 35 F HN 0.340 nan 8.300 nan 0.000 0.583 36 K N 0.016 120.543 120.400 0.212 0.000 2.487 36 K HA 0.028 4.349 4.320 0.001 0.000 0.192 36 K C 0.135 176.858 176.600 0.206 0.000 1.027 36 K CA 0.186 56.620 56.287 0.245 0.000 1.054 36 K CB -0.831 31.802 32.500 0.222 0.000 0.824 36 K HN 0.184 nan 8.250 nan 0.000 0.510 37 N N 1.679 120.440 118.700 0.101 0.000 3.085 37 N HA -0.059 4.681 4.740 0.001 0.000 0.313 37 N C -0.190 175.316 175.510 -0.006 0.000 1.277 37 N CA 0.398 53.457 53.050 0.014 0.000 1.150 37 N CB -0.001 38.331 38.487 -0.259 0.000 1.437 37 N HN 0.027 nan 8.380 nan 0.000 0.558 38 T N -1.624 112.997 114.554 0.112 0.000 2.942 38 T HA 0.419 4.769 4.350 0.001 0.000 0.289 38 T C 0.780 175.529 174.700 0.082 0.000 1.044 38 T CA -0.878 61.283 62.100 0.101 0.000 1.023 38 T CB 1.127 70.101 68.868 0.176 0.000 1.123 38 T HN -0.006 nan 8.240 nan 0.000 0.512 39 V N 1.506 121.446 119.914 0.043 0.000 3.214 39 V HA 0.441 4.561 4.120 0.001 0.000 0.330 39 V C -0.214 175.874 176.094 -0.009 0.000 1.403 39 V CA -0.218 62.099 62.300 0.027 0.000 1.143 39 V CB -0.663 31.175 31.823 0.024 0.000 1.098 39 V HN 0.633 nan 8.190 nan 0.000 0.463 40 L N -1.849 119.350 121.223 -0.040 0.000 2.567 40 L HA 0.508 4.849 4.340 0.001 0.000 0.294 40 L C 0.879 177.660 176.870 -0.148 0.000 1.365 40 L CA 0.090 54.882 54.840 -0.082 0.000 0.669 40 L CB -0.610 41.401 42.059 -0.079 0.000 0.989 40 L HN 0.166 nan 8.230 nan 0.000 0.519 41 E N -0.679 119.433 120.200 -0.148 0.000 2.086 41 E HA 0.158 4.508 4.350 0.001 0.000 0.190 41 E C -1.242 175.199 176.600 -0.265 0.000 0.975 41 E CA 0.019 56.278 56.400 -0.236 0.000 0.813 41 E CB -1.267 28.336 29.700 -0.162 0.000 0.768 41 E HN 0.329 nan 8.360 nan 0.000 0.457 42 P HA -0.328 nan 4.420 nan 0.000 0.234 42 P C 1.213 178.401 177.300 -0.187 0.000 0.905 42 P CA 2.366 65.373 63.100 -0.155 0.000 1.088 42 P CB -0.193 31.448 31.700 -0.098 0.000 0.681 43 E N 0.216 120.339 120.200 -0.129 0.000 1.993 43 E HA -0.155 4.196 4.350 0.001 0.000 0.198 43 E C 0.631 177.162 176.600 -0.116 0.000 0.999 43 E CA 0.984 57.323 56.400 -0.101 0.000 0.850 43 E CB -0.696 28.965 29.700 -0.066 0.000 0.796 43 E HN 0.317 nan 8.360 nan 0.000 0.482 44 E N 1.248 121.386 120.200 -0.104 0.000 2.134 44 E HA 0.205 4.556 4.350 0.001 0.000 0.278 44 E C -0.359 176.153 176.600 -0.146 0.000 0.959 44 E CA -0.544 55.800 56.400 -0.095 0.000 0.783 44 E CB 0.910 30.575 29.700 -0.057 0.000 1.095 44 E HN 0.292 nan 8.360 nan 0.000 0.399 45 R N 2.397 122.793 120.500 -0.173 0.000 2.962 45 R HA 0.596 4.937 4.340 0.001 0.000 0.256 45 R C -2.809 173.389 176.300 -0.171 0.000 1.199 45 R CA -1.951 53.991 56.100 -0.262 0.000 1.012 45 R CB 0.029 30.055 30.300 -0.455 0.000 1.289 45 R HN 0.171 nan 8.270 nan 0.000 0.462 46 P HA 0.089 nan 4.420 nan 0.000 0.269 46 P C -1.378 176.004 177.300 0.138 0.000 1.209 46 P CA 0.143 63.130 63.100 -0.187 0.000 0.776 46 P CB 0.473 31.779 31.700 -0.657 0.000 0.876 47 K N 1.771 122.245 120.400 0.124 0.000 2.557 47 K HA 0.645 4.966 4.320 0.001 0.000 0.257 47 K C -1.399 175.219 176.600 0.030 0.000 0.933 47 K CA -0.902 55.437 56.287 0.088 0.000 0.820 47 K CB 1.795 34.353 32.500 0.097 0.000 1.330 47 K HN 0.338 nan 8.250 nan 0.000 0.432 48 M N 1.426 121.011 119.600 -0.025 0.000 2.821 48 M HA 0.274 4.754 4.480 0.001 0.000 0.304 48 M C -0.657 175.605 176.300 -0.063 0.000 1.233 48 M CA -0.344 54.942 55.300 -0.022 0.000 0.851 48 M CB 2.383 34.982 32.600 -0.003 0.000 1.723 48 M HN 0.811 nan 8.290 nan 0.000 0.493 49 Q N -0.493 119.279 119.800 -0.047 0.000 2.112 49 Q HA 0.179 4.520 4.340 0.001 0.000 0.222 49 Q C 0.429 176.399 176.000 -0.050 0.000 0.798 49 Q CA -0.033 55.738 55.803 -0.055 0.000 1.060 49 Q CB 0.735 29.451 28.738 -0.036 0.000 1.184 49 Q HN 0.897 nan 8.270 nan 0.000 0.475 50 T N 1.049 115.574 114.554 -0.048 0.000 2.962 50 T HA -0.008 4.343 4.350 0.001 0.000 0.270 50 T C 0.821 175.492 174.700 -0.049 0.000 1.088 50 T CA 1.019 63.094 62.100 -0.041 0.000 1.127 50 T CB -0.025 68.821 68.868 -0.036 0.000 0.883 50 T HN 0.363 nan 8.240 nan 0.000 0.493 51 L N -3.343 117.837 121.223 -0.071 0.000 2.786 51 L HA 0.607 4.948 4.340 0.001 0.000 0.259 51 L C -0.796 175.982 176.870 -0.153 0.000 1.099 51 L CA -0.991 53.792 54.840 -0.094 0.000 0.995 51 L CB 1.270 43.278 42.059 -0.085 0.000 1.580 51 L HN -0.500 nan 8.230 nan 0.000 0.373 52 E N 0.449 120.507 120.200 -0.237 0.000 2.394 52 E HA 0.151 4.501 4.350 0.001 0.000 0.191 52 E C 1.459 177.694 176.600 -0.610 0.000 1.044 52 E CA 0.532 56.680 56.400 -0.420 0.000 0.939 52 E CB 0.647 30.041 29.700 -0.510 0.000 1.089 52 E HN 0.890 nan 8.360 nan 0.000 0.456 53 G N 1.013 109.621 108.800 -0.320 0.000 2.601 53 G HA2 -0.227 3.734 3.960 0.001 0.000 0.214 53 G HA3 -0.227 3.734 3.960 0.001 0.000 0.214 53 G C 1.341 176.191 174.900 -0.084 0.000 1.132 53 G CA 0.085 45.070 45.100 -0.193 0.000 0.761 53 G HN 0.318 nan 8.290 nan 0.000 0.550 54 L N -0.703 120.472 121.223 -0.081 0.000 2.376 54 L HA 0.177 4.518 4.340 0.001 0.000 0.219 54 L C 2.255 179.387 176.870 0.436 0.000 1.133 54 L CA 0.264 55.202 54.840 0.163 0.000 0.816 54 L CB -0.200 41.969 42.059 0.184 0.000 0.933 54 L HN 0.352 nan 8.230 nan 0.000 0.449 55 F N -0.102 119.950 119.950 0.170 0.000 2.271 55 F HA -0.315 4.212 4.527 0.001 0.000 0.302 55 F C 2.082 178.132 175.800 0.416 0.000 1.063 55 F CA 0.826 58.929 58.000 0.173 0.000 1.362 55 F CB -0.049 39.000 39.000 0.081 0.000 1.060 55 F HN 0.352 nan 8.300 nan 0.000 0.521 56 D N -0.180 120.524 120.400 0.506 0.000 2.735 56 D HA -0.029 4.612 4.640 0.001 0.000 0.267 56 D C -0.007 176.347 176.300 0.091 0.000 1.081 56 D CA 1.097 55.302 54.000 0.341 0.000 0.980 56 D CB 0.136 41.037 40.800 0.168 0.000 1.129 56 D HN 0.173 nan 8.370 nan 0.000 0.459 57 D N -1.229 119.106 120.400 -0.109 0.000 2.996 57 D HA 0.205 4.846 4.640 0.001 0.000 0.343 57 D C -2.047 173.982 176.300 -0.453 0.000 1.574 57 D CA -0.507 53.126 54.000 -0.611 0.000 0.773 57 D CB 1.057 41.534 40.800 -0.538 0.000 1.241 57 D HN 0.124 nan 8.370 nan 0.000 0.469 58 P HA 0.015 nan 4.420 nan 0.000 0.196 58 P C -0.271 176.928 177.300 -0.168 0.000 1.130 58 P CA 0.346 63.382 63.100 -0.106 0.000 0.860 58 P CB 0.356 32.087 31.700 0.052 0.000 0.705 59 N N -1.032 117.645 118.700 -0.038 0.000 2.419 59 N HA 0.329 5.069 4.740 0.001 0.000 0.277 59 N C 0.554 176.028 175.510 -0.061 0.000 1.006 59 N CA -0.249 52.782 53.050 -0.032 0.000 0.923 59 N CB 1.521 40.048 38.487 0.066 0.000 1.140 59 N HN -0.008 nan 8.380 nan 0.000 0.488 60 A N 2.954 125.756 122.820 -0.031 0.000 1.835 60 A HA -0.099 4.221 4.320 0.001 0.000 0.215 60 A C 1.884 179.517 177.584 0.082 0.000 1.199 60 A CA 1.342 53.454 52.037 0.126 0.000 0.615 60 A CB -0.725 18.372 19.000 0.162 0.000 0.838 60 A HN 0.522 nan 8.150 nan 0.000 0.444 61 V N 0.344 120.304 119.914 0.077 0.000 2.720 61 V HA -0.207 3.914 4.120 0.001 0.000 0.256 61 V C 2.576 178.759 176.094 0.149 0.000 1.082 61 V CA 2.245 64.597 62.300 0.087 0.000 1.101 61 V CB -1.346 30.510 31.823 0.055 0.000 0.693 61 V HN 0.628 nan 8.190 nan 0.000 0.479 62 T N -1.022 113.655 114.554 0.205 0.000 2.881 62 T HA -0.203 4.147 4.350 0.001 0.000 0.270 62 T C 1.449 176.361 174.700 0.353 0.000 1.068 62 T CA 1.549 63.800 62.100 0.252 0.000 1.131 62 T CB -0.301 68.736 68.868 0.281 0.000 0.871 62 T HN 0.604 nan 8.240 nan 0.000 0.479 63 W N 1.386 122.730 121.300 0.074 0.000 2.444 63 W HA 0.334 4.994 4.660 0.001 0.000 0.308 63 W C 2.802 179.320 176.519 -0.001 0.000 1.183 63 W CA -0.197 57.180 57.345 0.053 0.000 1.340 63 W CB -1.504 28.005 29.460 0.082 0.000 1.138 63 W HN 0.205 nan 8.180 nan 0.000 0.510 64 A N 0.491 123.459 122.820 0.247 0.000 1.884 64 A HA -0.305 4.016 4.320 0.001 0.000 0.219 64 A C 2.061 179.674 177.584 0.050 0.000 1.197 64 A CA 2.860 54.956 52.037 0.097 0.000 0.637 64 A CB -1.071 17.959 19.000 0.050 0.000 0.827 64 A HN 0.263 nan 8.150 nan 0.000 0.450 65 M N -1.383 118.246 119.600 0.048 0.000 2.117 65 M HA -0.169 4.312 4.480 0.001 0.000 0.262 65 M C 2.251 178.547 176.300 -0.007 0.000 1.065 65 M CA 2.052 57.352 55.300 -0.001 0.000 1.114 65 M CB -0.351 32.246 32.600 -0.004 0.000 1.361 65 M HN 0.386 nan 8.290 nan 0.000 0.408 66 K N 0.987 121.401 120.400 0.023 0.000 2.211 66 K HA -0.143 4.177 4.320 0.001 0.000 0.204 66 K C 1.458 178.046 176.600 -0.021 0.000 1.047 66 K CA 1.615 57.897 56.287 -0.008 0.000 0.935 66 K CB -0.123 32.364 32.500 -0.021 0.000 0.728 66 K HN 0.427 nan 8.250 nan 0.000 0.452 67 E N -0.533 119.667 120.200 -0.000 0.000 2.042 67 E HA -0.093 4.258 4.350 0.001 0.000 0.189 67 E C 1.808 178.394 176.600 -0.024 0.000 0.974 67 E CA 0.747 57.141 56.400 -0.009 0.000 0.806 67 E CB -0.191 29.516 29.700 0.012 0.000 0.769 67 E HN 0.113 nan 8.360 nan 0.000 0.451 68 L N 1.365 122.565 121.223 -0.038 0.000 2.129 68 L HA -0.177 4.164 4.340 0.001 0.000 0.212 68 L C 2.150 178.977 176.870 -0.073 0.000 1.087 68 L CA 1.335 56.130 54.840 -0.075 0.000 0.757 68 L CB -0.355 41.632 42.059 -0.121 0.000 0.896 68 L HN 0.127 nan 8.230 nan 0.000 0.434 69 L N -1.348 119.839 121.223 -0.060 0.000 2.265 69 L HA -0.135 4.206 4.340 0.001 0.000 0.215 69 L C 0.992 177.839 176.870 -0.039 0.000 1.117 69 L CA 0.501 55.308 54.840 -0.056 0.000 0.782 69 L CB -0.606 41.420 42.059 -0.055 0.000 0.914 69 L HN 0.262 nan 8.230 nan 0.000 0.441 70 T N -1.591 112.944 114.554 -0.032 0.000 2.810 70 T HA 0.319 4.670 4.350 0.001 0.000 0.277 70 T C 0.783 175.477 174.700 -0.009 0.000 0.973 70 T CA -0.085 62.002 62.100 -0.021 0.000 0.949 70 T CB 1.244 70.099 68.868 -0.022 0.000 1.075 70 T HN 0.190 nan 8.240 nan 0.000 0.537 71 G N -0.303 108.498 108.800 0.002 0.000 4.291 71 G HA2 0.245 4.206 3.960 0.001 0.000 0.304 71 G HA3 0.245 4.206 3.960 0.001 0.000 0.304 71 G C 0.785 175.700 174.900 0.026 0.000 1.264 71 G CA -0.493 44.619 45.100 0.020 0.000 1.039 71 G HN 0.539 nan 8.290 nan 0.000 0.578 72 R N -0.647 119.866 120.500 0.021 0.000 2.167 72 R HA 0.289 4.630 4.340 0.001 0.000 0.201 72 R C 0.742 177.065 176.300 0.038 0.000 1.024 72 R CA -0.008 56.106 56.100 0.024 0.000 1.053 72 R CB 0.109 30.418 30.300 0.014 0.000 0.987 72 R HN 0.271 nan 8.270 nan 0.000 0.493 73 L N 1.459 122.707 121.223 0.041 0.000 2.468 73 L HA 0.326 4.666 4.340 0.001 0.000 0.254 73 L C -0.046 176.895 176.870 0.118 0.000 1.171 73 L CA -0.870 54.006 54.840 0.059 0.000 0.809 73 L CB 0.945 43.026 42.059 0.037 0.000 1.155 73 L HN -0.143 nan 8.230 nan 0.000 0.473 74 V N -0.364 119.638 119.914 0.147 0.000 2.686 74 V HA 0.467 4.587 4.120 0.001 0.000 0.306 74 V C -0.853 175.406 176.094 0.274 0.000 1.065 74 V CA -0.712 61.715 62.300 0.212 0.000 0.894 74 V CB 1.365 33.244 31.823 0.093 0.000 1.004 74 V HN 0.603 nan 8.190 nan 0.000 0.424 75 F N 1.467 121.421 119.950 0.006 0.000 2.496 75 F HA 0.999 5.527 4.527 0.001 0.000 0.341 75 F C 0.217 176.023 175.800 0.009 0.000 1.134 75 F CA -0.557 57.448 58.000 0.009 0.000 0.968 75 F CB 1.615 40.623 39.000 0.014 0.000 1.205 75 F HN 0.782 nan 8.300 nan 0.000 0.436 76 G N 2.394 111.117 108.800 -0.129 0.000 2.600 76 G HA2 0.284 4.244 3.960 0.001 0.000 0.303 76 G HA3 0.284 4.244 3.960 0.001 0.000 0.303 76 G C -0.237 174.607 174.900 -0.094 0.000 1.253 76 G CA -0.717 44.258 45.100 -0.208 0.000 0.974 76 G HN 0.803 nan 8.290 nan 0.000 0.483 77 E N -0.616 119.529 120.200 -0.091 0.000 2.150 77 E HA -0.070 4.280 4.350 0.001 0.000 0.193 77 E C 0.076 176.664 176.600 -0.020 0.000 0.985 77 E CA 0.719 57.096 56.400 -0.037 0.000 0.814 77 E CB 0.098 29.777 29.700 -0.036 0.000 0.752 77 E HN 0.310 nan 8.360 nan 0.000 0.466 78 N N 0.138 118.820 118.700 -0.030 0.000 2.751 78 N HA 0.044 4.785 4.740 0.001 0.000 0.238 78 N C -0.490 175.006 175.510 -0.022 0.000 1.351 78 N CA -0.053 52.986 53.050 -0.018 0.000 0.751 78 N CB 1.257 39.736 38.487 -0.013 0.000 1.342 78 N HN 0.108 nan 8.380 nan 0.000 0.540 79 L N 1.613 122.824 121.223 -0.019 0.000 2.200 79 L HA 0.398 4.739 4.340 0.001 0.000 0.200 79 L C -0.185 176.679 176.870 -0.009 0.000 1.072 79 L CA 1.353 56.181 54.840 -0.019 0.000 0.787 79 L CB 0.540 42.590 42.059 -0.016 0.000 0.957 79 L HN 0.120 nan 8.230 nan 0.000 0.459 80 V N 0.815 120.727 119.914 -0.004 0.000 2.524 80 V HA 0.377 4.497 4.120 0.001 0.000 0.297 80 V C -2.275 173.818 176.094 -0.002 0.000 1.035 80 V CA -1.556 60.742 62.300 -0.003 0.000 0.867 80 V CB 1.053 32.875 31.823 -0.002 0.000 1.004 80 V HN 0.077 nan 8.190 nan 0.000 0.426 81 P HA -0.089 nan 4.420 nan 0.000 0.255 81 P C 1.021 178.322 177.300 0.001 0.000 1.132 81 P CA 0.544 63.643 63.100 -0.001 0.000 0.766 81 P CB 0.470 32.170 31.700 -0.001 0.000 0.715 82 E N 2.950 123.152 120.200 0.003 0.000 2.172 82 E HA -0.301 4.050 4.350 0.001 0.000 0.213 82 E C 1.344 177.948 176.600 0.007 0.000 1.051 82 E CA 2.331 58.735 56.400 0.007 0.000 0.860 82 E CB -0.485 29.220 29.700 0.008 0.000 0.755 82 E HN 0.670 nan 8.360 nan 0.000 0.462 83 D N -0.326 120.077 120.400 0.005 0.000 2.262 83 D HA -0.035 4.605 4.640 0.001 0.000 0.212 83 D C 1.982 178.283 176.300 0.002 0.000 0.964 83 D CA 0.467 54.470 54.000 0.006 0.000 0.875 83 D CB -0.059 40.745 40.800 0.007 0.000 0.996 83 D HN -0.053 nan 8.370 nan 0.000 0.497 84 R N -0.207 120.293 120.500 -0.001 0.000 2.285 84 R HA 0.085 4.426 4.340 0.001 0.000 0.213 84 R C 2.153 178.446 176.300 -0.012 0.000 1.068 84 R CA 0.300 56.398 56.100 -0.004 0.000 1.004 84 R CB -0.182 30.116 30.300 -0.002 0.000 0.873 84 R HN 0.299 nan 8.270 nan 0.000 0.467 85 L N 0.705 121.918 121.223 -0.016 0.000 2.044 85 L HA -0.208 4.133 4.340 0.001 0.000 0.205 85 L C 2.402 179.229 176.870 -0.072 0.000 1.075 85 L CA 1.462 56.281 54.840 -0.035 0.000 0.747 85 L CB -0.256 41.787 42.059 -0.027 0.000 0.903 85 L HN 0.351 nan 8.230 nan 0.000 0.435 86 Q N -0.399 119.369 119.800 -0.052 0.000 2.291 86 Q HA -0.278 4.063 4.340 0.001 0.000 0.205 86 Q C 1.952 177.916 176.000 -0.060 0.000 0.970 86 Q CA 1.423 57.185 55.803 -0.068 0.000 0.876 86 Q CB -0.243 28.507 28.738 0.020 0.000 0.935 86 Q HN 0.450 nan 8.270 nan 0.000 0.455 87 K N 0.673 121.055 120.400 -0.030 0.000 2.021 87 K HA -0.107 4.214 4.320 0.001 0.000 0.205 87 K C 1.946 178.538 176.600 -0.013 0.000 1.047 87 K CA 1.130 57.410 56.287 -0.012 0.000 0.943 87 K CB 0.219 32.717 32.500 -0.002 0.000 0.725 87 K HN 0.111 nan 8.250 nan 0.000 0.439 88 E N 0.582 120.772 120.200 -0.016 0.000 2.204 88 E HA -0.193 4.157 4.350 0.001 0.000 0.195 88 E C 1.840 178.454 176.600 0.023 0.000 0.990 88 E CA 0.941 57.343 56.400 0.004 0.000 0.821 88 E CB -0.130 29.574 29.700 0.007 0.000 0.750 88 E HN 0.278 nan 8.360 nan 0.000 0.477 89 M N 0.881 120.450 119.600 -0.052 0.000 2.132 89 M HA -0.106 4.374 4.480 0.001 0.000 0.263 89 M C 1.823 178.135 176.300 0.020 0.000 1.065 89 M CA 1.496 56.737 55.300 -0.098 0.000 1.122 89 M CB -0.087 32.199 32.600 -0.525 0.000 1.365 89 M HN -0.160 nan 8.290 nan 0.000 0.411 90 E N -0.493 119.692 120.200 -0.025 0.000 2.150 90 E HA -0.120 4.231 4.350 0.001 0.000 0.193 90 E C 2.147 178.792 176.600 0.074 0.000 0.985 90 E CA 1.141 57.577 56.400 0.060 0.000 0.814 90 E CB -0.078 29.654 29.700 0.054 0.000 0.752 90 E HN 0.409 nan 8.360 nan 0.000 0.466 91 R N -0.624 119.906 120.500 0.050 0.000 2.081 91 R HA -0.024 4.316 4.340 0.001 0.000 0.235 91 R C 1.727 178.032 176.300 0.009 0.000 1.131 91 R CA 1.166 57.283 56.100 0.028 0.000 0.960 91 R CB -0.027 30.282 30.300 0.015 0.000 0.856 91 R HN 0.218 nan 8.270 nan 0.000 0.436 92 L N -1.234 120.000 121.223 0.019 0.000 2.590 92 L HA 0.132 4.473 4.340 0.001 0.000 0.227 92 L C -0.314 176.343 176.870 -0.355 0.000 1.099 92 L CA -0.068 54.670 54.840 -0.170 0.000 0.872 92 L CB 0.485 42.389 42.059 -0.258 0.000 1.088 92 L HN 0.083 nan 8.230 nan 0.000 0.479 93 Y N -0.512 119.791 120.300 0.005 0.000 2.447 93 Y HA 0.333 4.883 4.550 0.000 0.000 0.325 93 Y C -1.733 174.195 175.900 0.047 0.000 0.976 93 Y CA -2.001 56.116 58.100 0.030 0.000 1.280 93 Y CB 0.798 39.280 38.460 0.038 0.000 1.104 93 Y HN -0.186 nan 8.280 nan 0.000 0.486 94 P HA -0.090 nan 4.420 nan 0.000 0.234 94 P C 1.230 178.581 177.300 0.084 0.000 1.167 94 P CA 0.910 64.058 63.100 0.079 0.000 0.763 94 P CB 0.424 32.148 31.700 0.039 0.000 0.835 95 V N -1.445 118.532 119.914 0.106 0.000 3.041 95 V HA -0.077 4.044 4.120 0.001 0.000 0.260 95 V C 0.932 177.073 176.094 0.078 0.000 1.105 95 V CA 0.502 62.858 62.300 0.094 0.000 1.125 95 V CB -1.009 30.886 31.823 0.119 0.000 0.730 95 V HN 0.279 nan 8.190 nan 0.000 0.479 96 E N 0.000 120.250 120.200 0.083 0.000 2.725 96 E HA 0.000 4.351 4.350 0.001 0.000 0.291 96 E CA 0.000 56.439 56.400 0.065 0.000 0.976 96 E CB 0.000 29.731 29.700 0.051 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440