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 2pem_1_D DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQQLS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.609 176.600 0.015 0.000 1.382 2 E CA 0.000 56.257 56.400 -0.238 0.000 0.976 2 E CB 0.000 29.619 29.700 -0.136 0.000 0.812 3 F N 1.479 121.428 119.950 -0.002 0.000 2.179 3 F HA 0.130 4.656 4.527 -0.001 0.000 0.292 3 F C 3.377 179.177 175.800 -0.001 0.000 1.089 3 F CA 1.214 59.213 58.000 -0.002 0.000 1.295 3 F CB -0.023 38.976 39.000 -0.001 0.000 1.041 3 F HN 0.391 nan 8.300 nan 0.000 0.487 4 K N 1.277 121.784 120.400 0.178 0.000 2.097 4 K HA -0.303 4.017 4.320 -0.001 0.000 0.214 4 K C 1.867 178.515 176.600 0.080 0.000 1.052 4 K CA 2.287 58.634 56.287 0.100 0.000 0.932 4 K CB -1.311 31.223 32.500 0.056 0.000 0.716 4 K HN 0.299 nan 8.250 nan 0.000 0.455 5 K N -0.191 120.255 120.400 0.077 0.000 2.001 5 K HA -0.042 4.278 4.320 -0.001 0.000 0.208 5 K C 2.200 178.835 176.600 0.059 0.000 1.048 5 K CA 1.394 57.715 56.287 0.056 0.000 0.932 5 K CB -0.365 32.163 32.500 0.045 0.000 0.715 5 K HN 0.200 nan 8.250 nan 0.000 0.437 6 V N 1.638 121.603 119.914 0.084 0.000 2.332 6 V HA -0.276 3.843 4.120 -0.001 0.000 0.248 6 V C 2.461 178.575 176.094 0.034 0.000 1.055 6 V CA 1.947 64.283 62.300 0.060 0.000 1.038 6 V CB -0.630 31.241 31.823 0.080 0.000 0.651 6 V HN 0.482 nan 8.190 nan 0.000 0.450 7 A N 0.200 123.048 122.820 0.047 0.000 1.873 7 A HA -0.330 3.989 4.320 -0.001 0.000 0.218 7 A C 2.474 180.073 177.584 0.024 0.000 1.193 7 A CA 3.279 55.333 52.037 0.027 0.000 0.629 7 A CB -0.936 18.090 19.000 0.043 0.000 0.826 7 A HN 0.548 nan 8.150 nan 0.000 0.447 8 K N -0.219 120.200 120.400 0.031 0.000 2.032 8 K HA -0.188 4.131 4.320 -0.001 0.000 0.209 8 K C 1.870 178.482 176.600 0.020 0.000 1.048 8 K CA 1.953 58.255 56.287 0.025 0.000 0.927 8 K CB -0.909 31.607 32.500 0.026 0.000 0.712 8 K HN 0.761 nan 8.250 nan 0.000 0.441 9 E N -0.308 119.903 120.200 0.019 0.000 2.051 9 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 9 E C 2.419 179.023 176.600 0.007 0.000 0.991 9 E CA 1.672 58.080 56.400 0.013 0.000 0.799 9 E CB -0.183 29.524 29.700 0.012 0.000 0.748 9 E HN 0.619 nan 8.360 nan 0.000 0.449 10 T N 0.913 115.468 114.554 0.002 0.000 2.595 10 T HA -0.214 4.136 4.350 -0.001 0.000 0.264 10 T C 2.017 176.719 174.700 0.003 0.000 1.058 10 T CA 1.468 63.564 62.100 -0.008 0.000 1.166 10 T CB -0.472 68.385 68.868 -0.019 0.000 0.863 10 T HN 0.286 nan 8.240 nan 0.000 0.415 11 A N 1.095 123.920 122.820 0.010 0.000 1.940 11 A HA -0.192 4.127 4.320 -0.001 0.000 0.221 11 A C 2.305 179.905 177.584 0.026 0.000 1.190 11 A CA 1.882 53.931 52.037 0.019 0.000 0.647 11 A CB -1.098 17.913 19.000 0.019 0.000 0.821 11 A HN 0.568 nan 8.150 nan 0.000 0.457 12 I N -0.839 119.745 120.570 0.024 0.000 2.163 12 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 12 I C 2.679 178.818 176.117 0.037 0.000 1.085 12 I CA 1.887 63.205 61.300 0.029 0.000 1.347 12 I CB -0.613 37.402 38.000 0.025 0.000 1.044 12 I HN 0.308 nan 8.210 nan 0.000 0.408 13 T N 1.274 115.844 114.554 0.028 0.000 2.684 13 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 13 T C 1.971 176.716 174.700 0.074 0.000 1.036 13 T CA 1.254 63.374 62.100 0.033 0.000 1.148 13 T CB -0.383 68.484 68.868 -0.001 0.000 0.863 13 T HN 0.223 nan 8.240 nan 0.000 0.436 14 L N 0.904 122.165 121.223 0.062 0.000 2.013 14 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 14 L C 2.984 179.935 176.870 0.136 0.000 1.073 14 L CA 1.686 56.592 54.840 0.110 0.000 0.753 14 L CB -0.669 41.431 42.059 0.068 0.000 0.890 14 L HN 0.382 nan 8.230 nan 0.000 0.432 15 Q N -0.505 119.347 119.800 0.086 0.000 2.135 15 Q HA -0.218 4.121 4.340 -0.001 0.000 0.204 15 Q C 2.240 178.290 176.000 0.082 0.000 0.981 15 Q CA 2.012 57.859 55.803 0.074 0.000 0.856 15 Q CB 0.096 28.866 28.738 0.053 0.000 0.902 15 Q HN 0.411 nan 8.270 nan 0.000 0.425 16 S N -0.623 115.132 115.700 0.091 0.000 2.395 16 S HA -0.107 4.363 4.470 -0.001 0.000 0.225 16 S C 1.417 176.092 174.600 0.126 0.000 1.027 16 S CA 0.723 58.973 58.200 0.083 0.000 0.965 16 S CB -0.324 62.913 63.200 0.061 0.000 0.812 16 S HN 0.516 nan 8.310 nan 0.000 0.482 17 Y N 2.366 122.691 120.300 0.042 0.000 2.163 17 Y HA 0.003 4.552 4.550 -0.001 0.000 0.288 17 Y C 1.710 177.702 175.900 0.153 0.000 1.136 17 Y CA 1.322 59.475 58.100 0.088 0.000 1.147 17 Y CB -0.350 38.143 38.460 0.054 0.000 0.987 17 Y HN 0.147 nan 8.280 nan 0.000 0.509 18 L N -1.042 120.248 121.223 0.111 0.000 2.376 18 L HA -0.134 4.206 4.340 -0.001 0.000 0.219 18 L C 2.076 178.927 176.870 -0.031 0.000 1.133 18 L CA 1.215 56.058 54.840 0.004 0.000 0.816 18 L CB -0.652 41.444 42.059 0.061 0.000 0.933 18 L HN 0.173 nan 8.230 nan 0.000 0.449 19 T N -1.212 113.346 114.554 0.007 0.000 2.851 19 T HA -0.181 4.168 4.350 -0.001 0.000 0.262 19 T C 1.700 176.379 174.700 -0.036 0.000 1.043 19 T CA 0.976 63.078 62.100 0.002 0.000 1.140 19 T CB -0.250 68.638 68.868 0.032 0.000 0.872 19 T HN 0.354 nan 8.240 nan 0.000 0.446 20 Y N 2.279 122.468 120.300 -0.184 0.000 2.114 20 Y HA -0.220 4.329 4.550 -0.001 0.000 0.282 20 Y C 2.513 178.278 175.900 -0.226 0.000 1.165 20 Y CA 1.459 59.422 58.100 -0.228 0.000 1.148 20 Y CB -0.417 37.882 38.460 -0.269 0.000 0.972 20 Y HN 0.052 nan 8.280 nan 0.000 0.504 21 Q N 0.380 119.892 119.800 -0.480 0.000 2.084 21 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 21 Q C 2.585 178.398 176.000 -0.311 0.000 0.978 21 Q CA 1.533 57.036 55.803 -0.501 0.000 0.844 21 Q CB -0.775 27.766 28.738 -0.328 0.000 0.898 21 Q HN 0.671 nan 8.270 nan 0.000 0.426 22 A N 0.347 123.054 122.820 -0.189 0.000 1.877 22 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 22 A C 2.445 179.966 177.584 -0.105 0.000 1.186 22 A CA 1.527 53.498 52.037 -0.109 0.000 0.620 22 A CB -0.758 18.210 19.000 -0.053 0.000 0.822 22 A HN 0.206 nan 8.150 nan 0.000 0.443 23 V N 0.241 120.091 119.914 -0.107 0.000 2.324 23 V HA -0.334 3.786 4.120 -0.001 0.000 0.250 23 V C 2.644 178.668 176.094 -0.116 0.000 1.060 23 V CA 2.376 64.641 62.300 -0.059 0.000 1.042 23 V CB -0.913 30.917 31.823 0.012 0.000 0.650 23 V HN 0.520 nan 8.190 nan 0.000 0.450 24 R N -0.331 120.010 120.500 -0.266 0.000 2.088 24 R HA -0.205 4.135 4.340 -0.001 0.000 0.232 24 R C 2.550 178.771 176.300 -0.131 0.000 1.136 24 R CA 2.157 58.117 56.100 -0.234 0.000 0.926 24 R CB -1.157 28.923 30.300 -0.367 0.000 0.837 24 R HN 0.488 nan 8.270 nan 0.000 0.429 25 L N 0.892 122.037 121.223 -0.130 0.000 2.021 25 L HA -0.201 4.139 4.340 -0.001 0.000 0.215 25 L C 2.515 179.356 176.870 -0.049 0.000 1.074 25 L CA 2.253 57.047 54.840 -0.076 0.000 0.760 25 L CB -1.485 40.533 42.059 -0.068 0.000 0.889 25 L HN 0.253 nan 8.230 nan 0.000 0.433 26 I N -0.974 119.570 120.570 -0.044 0.000 2.315 26 I HA -0.232 3.937 4.170 -0.001 0.000 0.248 26 I C 2.889 179.003 176.117 -0.005 0.000 1.117 26 I CA 1.559 62.848 61.300 -0.018 0.000 1.404 26 I CB -0.296 37.701 38.000 -0.006 0.000 1.071 26 I HN 0.491 nan 8.210 nan 0.000 0.419 27 S N 0.170 115.866 115.700 -0.007 0.000 2.382 27 S HA -0.221 4.249 4.470 -0.001 0.000 0.228 27 S C 2.009 176.614 174.600 0.008 0.000 1.027 27 S CA 1.503 59.712 58.200 0.014 0.000 0.991 27 S CB -0.094 63.113 63.200 0.011 0.000 0.823 27 S HN 0.450 nan 8.310 nan 0.000 0.469 28 Q N 0.287 120.081 119.800 -0.010 0.000 2.016 28 Q HA -0.124 4.216 4.340 -0.001 0.000 0.200 28 Q C 2.453 178.452 176.000 -0.003 0.000 0.978 28 Q CA 1.523 57.322 55.803 -0.007 0.000 0.833 28 Q CB -0.285 28.442 28.738 -0.017 0.000 0.895 28 Q HN 0.606 nan 8.270 nan 0.000 0.427 29 Q N 0.132 119.928 119.800 -0.007 0.000 2.181 29 Q HA -0.176 4.164 4.340 -0.001 0.000 0.205 29 Q C 1.822 177.823 176.000 0.001 0.000 0.980 29 Q CA 0.959 56.760 55.803 -0.005 0.000 0.862 29 Q CB -0.014 28.719 28.738 -0.009 0.000 0.905 29 Q HN 0.196 nan 8.270 nan 0.000 0.429 30 L N -0.046 121.181 121.223 0.006 0.000 2.341 30 L HA -0.059 4.280 4.340 -0.001 0.000 0.214 30 L C 2.222 179.103 176.870 0.019 0.000 1.115 30 L CA 1.432 56.279 54.840 0.013 0.000 0.820 30 L CB -0.313 41.760 42.059 0.024 0.000 0.944 30 L HN 0.195 nan 8.230 nan 0.000 0.452 31 S N -1.722 113.990 115.700 0.019 0.000 2.428 31 S HA -0.103 4.366 4.470 -0.001 0.000 0.230 31 S C 1.622 176.232 174.600 0.016 0.000 1.014 31 S CA 0.809 59.022 58.200 0.022 0.000 0.957 31 S CB -0.292 62.920 63.200 0.021 0.000 0.784 31 S HN 0.573 nan 8.310 nan 0.000 0.499 32 E N 0.905 121.111 120.200 0.010 0.000 2.060 32 E HA -0.005 4.345 4.350 -0.001 0.000 0.189 32 E C 2.004 178.607 176.600 0.005 0.000 0.974 32 E CA 1.311 57.715 56.400 0.007 0.000 0.808 32 E CB -0.437 29.266 29.700 0.004 0.000 0.768 32 E HN 0.443 nan 8.360 nan 0.000 0.453 33 T N 0.609 115.165 114.554 0.003 0.000 2.851 33 T HA -0.046 4.303 4.350 -0.001 0.000 0.262 33 T C 0.863 175.563 174.700 0.000 0.000 1.043 33 T CA 1.005 63.105 62.100 -0.001 0.000 1.140 33 T CB 0.013 68.879 68.868 -0.005 0.000 0.872 33 T HN -0.034 nan 8.240 nan 0.000 0.446 34 N N 0.444 119.147 118.700 0.005 0.000 2.716 34 N HA 0.196 4.935 4.740 -0.001 0.000 0.245 34 N C -2.474 173.048 175.510 0.020 0.000 1.495 34 N CA -1.768 51.285 53.050 0.005 0.000 0.759 34 N CB 1.352 39.835 38.487 -0.007 0.000 1.261 34 N HN -0.021 nan 8.380 nan 0.000 0.515 35 P HA -0.054 nan 4.420 nan 0.000 0.219 35 P C 1.327 178.661 177.300 0.056 0.000 1.146 35 P CA 1.005 64.128 63.100 0.038 0.000 0.808 35 P CB 0.182 31.900 31.700 0.030 0.000 0.779 36 G N -0.013 108.818 108.800 0.051 0.000 2.402 36 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.216 36 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.216 36 G C 1.777 176.747 174.900 0.116 0.000 1.162 36 G CA 0.572 45.716 45.100 0.073 0.000 0.777 36 G HN 0.218 nan 8.290 nan 0.000 0.539 37 Q N 0.790 120.634 119.800 0.074 0.000 2.050 37 Q HA 0.099 4.439 4.340 -0.001 0.000 0.202 37 Q C 2.772 178.875 176.000 0.172 0.000 0.980 37 Q CA 1.874 57.727 55.803 0.083 0.000 0.840 37 Q CB -0.810 27.930 28.738 0.003 0.000 0.898 37 Q HN 0.369 nan 8.270 nan 0.000 0.424 38 A N -0.003 122.888 122.820 0.117 0.000 1.933 38 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 38 A C 1.890 179.555 177.584 0.135 0.000 1.175 38 A CA 1.346 53.452 52.037 0.115 0.000 0.628 38 A CB -0.580 18.462 19.000 0.070 0.000 0.814 38 A HN 0.393 nan 8.150 nan 0.000 0.444 39 I N -2.031 118.620 120.570 0.135 0.000 2.179 39 I HA -0.206 3.964 4.170 -0.001 0.000 0.242 39 I C 2.196 178.410 176.117 0.162 0.000 1.088 39 I CA 0.514 61.887 61.300 0.123 0.000 1.357 39 I CB -1.568 36.495 38.000 0.105 0.000 1.051 39 I HN 0.719 nan 8.210 nan 0.000 0.409 40 W N 1.417 122.744 121.300 0.046 0.000 2.335 40 W HA -0.285 4.374 4.660 -0.001 0.000 0.311 40 W C 2.502 179.083 176.519 0.105 0.000 1.213 40 W CA 1.780 59.161 57.345 0.061 0.000 1.274 40 W CB -0.442 29.033 29.460 0.024 0.000 1.148 40 W HN 0.123 nan 8.180 nan 0.000 0.498 41 L N 1.175 122.622 121.223 0.374 0.000 2.083 41 L HA 0.059 4.398 4.340 -0.001 0.000 0.209 41 L C 2.322 179.274 176.870 0.136 0.000 1.083 41 L CA 2.703 57.703 54.840 0.266 0.000 0.752 41 L CB -1.478 40.759 42.059 0.296 0.000 0.899 41 L HN 0.088 nan 8.230 nan 0.000 0.433 42 G N -1.430 107.432 108.800 0.103 0.000 2.408 42 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 42 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 42 G C 1.496 176.408 174.900 0.019 0.000 1.150 42 G CA 0.729 45.874 45.100 0.075 0.000 0.776 42 G HN 0.443 nan 8.290 nan 0.000 0.542 43 E N -0.409 119.763 120.200 -0.047 0.000 2.106 43 E HA -0.041 4.308 4.350 -0.001 0.000 0.192 43 E C 1.905 178.409 176.600 -0.160 0.000 0.984 43 E CA 0.491 56.826 56.400 -0.108 0.000 0.806 43 E CB -0.312 29.301 29.700 -0.144 0.000 0.750 43 E HN 0.400 nan 8.360 nan 0.000 0.458 44 F N 0.605 120.295 119.950 -0.434 0.000 2.102 44 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 44 F C 2.149 177.915 175.800 -0.058 0.000 1.105 44 F CA 1.626 59.378 58.000 -0.413 0.000 1.239 44 F CB -0.268 38.232 39.000 -0.833 0.000 0.991 44 F HN -0.087 nan 8.300 nan 0.000 0.474 45 S N 0.169 115.975 115.700 0.177 0.000 2.500 45 S HA -0.142 4.327 4.470 -0.001 0.000 0.239 45 S C 1.865 176.498 174.600 0.055 0.000 0.989 45 S CA 0.660 59.010 58.200 0.250 0.000 0.951 45 S CB -0.326 63.058 63.200 0.306 0.000 0.759 45 S HN 0.377 nan 8.310 nan 0.000 0.523 46 K N 1.388 121.764 120.400 -0.039 0.000 1.980 46 K HA 0.032 4.351 4.320 -0.001 0.000 0.208 46 K C 2.377 178.883 176.600 -0.158 0.000 1.043 46 K CA 0.866 57.106 56.287 -0.078 0.000 0.938 46 K CB -0.174 32.278 32.500 -0.080 0.000 0.724 46 K HN 0.207 nan 8.250 nan 0.000 0.438 47 R N 0.028 120.366 120.500 -0.270 0.000 2.112 47 R HA -0.115 4.225 4.340 -0.001 0.000 0.242 47 R C 0.611 176.564 176.300 -0.580 0.000 1.137 47 R CA 1.263 57.081 56.100 -0.470 0.000 0.944 47 R CB -0.288 29.631 30.300 -0.635 0.000 0.857 47 R HN 0.373 nan 8.270 nan 0.000 0.435 48 H N 1.056 119.908 119.070 -0.364 0.000 2.638 48 H HA 0.236 4.792 4.556 -0.001 0.000 0.303 48 H C -2.251 173.105 175.328 0.045 0.000 1.034 48 H CA -2.611 53.316 56.048 -0.201 0.000 1.225 48 H CB 1.049 30.582 29.762 -0.382 0.000 1.394 48 H HN 0.047 nan 8.280 nan 0.000 0.477 49 P HA -0.061 nan 4.420 nan 0.000 0.260 49 P C 1.022 178.373 177.300 0.085 0.000 1.185 49 P CA 0.324 63.463 63.100 0.065 0.000 0.763 49 P CB 0.890 32.604 31.700 0.023 0.000 0.776 50 I N 2.781 123.308 120.570 -0.072 0.000 3.111 50 I HA -0.209 3.960 4.170 -0.001 0.000 0.272 50 I C 2.349 178.342 176.117 -0.206 0.000 1.268 50 I CA 1.133 62.188 61.300 -0.407 0.000 1.467 50 I CB -0.196 37.459 38.000 -0.575 0.000 1.087 50 I HN 0.292 nan 8.210 nan 0.000 0.467 51 Q N 1.308 121.052 119.800 -0.094 0.000 2.119 51 Q HA -0.155 4.184 4.340 -0.001 0.000 0.201 51 Q C 1.180 177.173 176.000 -0.012 0.000 0.972 51 Q CA 1.468 57.237 55.803 -0.057 0.000 0.847 51 Q CB -0.770 27.939 28.738 -0.049 0.000 0.903 51 Q HN 0.765 nan 8.270 nan 0.000 0.433 52 E N 1.650 121.861 120.200 0.018 0.000 1.802 52 E HA 0.169 4.518 4.350 -0.001 0.000 0.265 52 E C 0.829 177.488 176.600 0.098 0.000 1.168 52 E CA 0.466 56.899 56.400 0.055 0.000 1.033 52 E CB 0.444 30.183 29.700 0.066 0.000 1.095 52 E HN 0.530 nan 8.360 nan 0.000 0.436 53 S N 2.747 118.489 115.700 0.070 0.000 2.370 53 S HA -0.249 4.221 4.470 -0.001 0.000 0.226 53 S C 1.172 175.886 174.600 0.191 0.000 1.033 53 S CA 1.367 59.629 58.200 0.103 0.000 1.011 53 S CB -0.105 63.134 63.200 0.064 0.000 0.852 53 S HN 0.342 nan 8.310 nan 0.000 0.457 54 D N 1.560 122.040 120.400 0.132 0.000 2.097 54 D HA 0.031 4.671 4.640 -0.001 0.000 0.197 54 D C 1.948 178.329 176.300 0.136 0.000 0.984 54 D CA 0.997 55.069 54.000 0.121 0.000 0.826 54 D CB -0.441 40.407 40.800 0.081 0.000 0.973 54 D HN 0.358 nan 8.370 nan 0.000 0.460 55 L N -0.047 121.261 121.223 0.141 0.000 2.131 55 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 55 L C 2.334 179.316 176.870 0.186 0.000 1.092 55 L CA 1.054 55.979 54.840 0.142 0.000 0.759 55 L CB -0.564 41.575 42.059 0.133 0.000 0.903 55 L HN 0.105 nan 8.230 nan 0.000 0.435 56 Y N 0.026 120.387 120.300 0.101 0.000 2.133 56 Y HA -0.231 4.318 4.550 -0.001 0.000 0.287 56 Y C 2.271 178.262 175.900 0.153 0.000 1.134 56 Y CA 1.605 59.793 58.100 0.147 0.000 1.133 56 Y CB -0.178 38.378 38.460 0.161 0.000 0.987 56 Y HN -0.006 nan 8.280 nan 0.000 0.502 57 L N 0.233 121.603 121.223 0.246 0.000 2.083 57 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 57 L C 2.533 179.407 176.870 0.006 0.000 1.083 57 L CA 1.759 56.649 54.840 0.082 0.000 0.752 57 L CB -0.664 41.475 42.059 0.134 0.000 0.899 57 L HN 0.340 nan 8.230 nan 0.000 0.433 58 E N 0.414 120.641 120.200 0.045 0.000 2.023 58 E HA -0.288 4.062 4.350 -0.001 0.000 0.196 58 E C 2.273 178.874 176.600 0.002 0.000 1.003 58 E CA 1.446 57.862 56.400 0.027 0.000 0.809 58 E CB -0.072 29.658 29.700 0.050 0.000 0.755 58 E HN 0.467 nan 8.360 nan 0.000 0.449 59 A N 0.824 123.641 122.820 -0.004 0.000 1.908 59 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 59 A C 2.171 179.752 177.584 -0.006 0.000 1.181 59 A CA 1.796 53.816 52.037 -0.029 0.000 0.627 59 A CB -0.550 18.299 19.000 -0.251 0.000 0.818 59 A HN 0.405 nan 8.150 nan 0.000 0.445 60 M N -2.024 117.508 119.600 -0.114 0.000 2.319 60 M HA -0.071 4.408 4.480 -0.001 0.000 0.265 60 M C 2.125 178.302 176.300 -0.205 0.000 1.068 60 M CA 1.645 56.700 55.300 -0.408 0.000 1.118 60 M CB -0.077 32.055 32.600 -0.779 0.000 1.395 60 M HN 0.459 nan 8.290 nan 0.000 0.435 61 M N 0.488 120.015 119.600 -0.121 0.000 2.159 61 M HA -0.168 4.311 4.480 -0.001 0.000 0.263 61 M C 1.583 177.849 176.300 -0.057 0.000 1.063 61 M CA 1.816 57.067 55.300 -0.082 0.000 1.110 61 M CB -0.421 32.151 32.600 -0.046 0.000 1.374 61 M HN 0.277 nan 8.290 nan 0.000 0.411 62 L N -0.847 120.362 121.223 -0.023 0.000 2.083 62 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 62 L C 1.838 178.711 176.870 0.006 0.000 1.083 62 L CA 1.572 56.414 54.840 0.004 0.000 0.752 62 L CB -0.939 41.143 42.059 0.038 0.000 0.899 62 L HN 0.422 nan 8.230 nan 0.000 0.433 63 E N -1.270 118.939 120.200 0.015 0.000 2.389 63 E HA 0.040 4.389 4.350 -0.001 0.000 0.199 63 E C 0.421 176.934 176.600 -0.145 0.000 0.978 63 E CA 0.013 56.436 56.400 0.039 0.000 0.912 63 E CB 0.382 30.251 29.700 0.282 0.000 0.907 63 E HN 0.198 nan 8.360 nan 0.000 0.494 64 N N 1.045 119.614 118.700 -0.218 0.000 2.732 64 N HA 0.010 4.749 4.740 -0.001 0.000 0.235 64 N C 0.424 175.793 175.510 -0.235 0.000 1.466 64 N CA 0.064 52.904 53.050 -0.349 0.000 0.751 64 N CB 0.650 38.736 38.487 -0.669 0.000 1.317 64 N HN 0.057 nan 8.380 nan 0.000 0.525 65 K N 0.082 120.383 120.400 -0.165 0.000 2.074 65 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 65 K C 0.650 177.178 176.600 -0.119 0.000 1.048 65 K CA 1.425 57.640 56.287 -0.119 0.000 0.926 65 K CB 0.130 32.577 32.500 -0.087 0.000 0.713 65 K HN 0.071 nan 8.250 nan 0.000 0.444 66 E N 0.907 121.024 120.200 -0.138 0.000 2.110 66 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 66 E C 1.828 178.359 176.600 -0.115 0.000 0.988 66 E CA 0.836 57.166 56.400 -0.117 0.000 0.804 66 E CB -0.164 29.462 29.700 -0.124 0.000 0.745 66 E HN 0.254 nan 8.360 nan 0.000 0.458 67 L N -0.261 120.870 121.223 -0.153 0.000 2.095 67 L HA -0.054 4.285 4.340 -0.001 0.000 0.204 67 L C 1.938 178.756 176.870 -0.086 0.000 1.080 67 L CA 1.134 55.900 54.840 -0.124 0.000 0.759 67 L CB -0.310 41.652 42.059 -0.161 0.000 0.914 67 L HN -0.005 nan 8.230 nan 0.000 0.439 68 V N -0.188 119.663 119.914 -0.105 0.000 2.287 68 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 68 V C 2.623 178.695 176.094 -0.038 0.000 1.053 68 V CA 2.033 64.293 62.300 -0.067 0.000 1.027 68 V CB -0.731 31.046 31.823 -0.078 0.000 0.646 68 V HN 0.414 nan 8.190 nan 0.000 0.447 69 L N -0.358 120.837 121.223 -0.048 0.000 2.089 69 L HA -0.278 4.062 4.340 -0.001 0.000 0.213 69 L C 2.767 179.621 176.870 -0.027 0.000 1.079 69 L CA 2.117 56.936 54.840 -0.035 0.000 0.758 69 L CB -0.532 41.501 42.059 -0.042 0.000 0.891 69 L HN 0.317 nan 8.230 nan 0.000 0.433 70 R N 0.352 120.833 120.500 -0.032 0.000 2.093 70 R HA -0.077 4.263 4.340 -0.001 0.000 0.224 70 R C 2.311 178.604 176.300 -0.011 0.000 1.101 70 R CA 0.848 56.933 56.100 -0.024 0.000 0.979 70 R CB -0.058 30.223 30.300 -0.031 0.000 0.877 70 R HN 0.291 nan 8.270 nan 0.000 0.441 71 I N 1.208 121.777 120.570 -0.001 0.000 2.163 71 I HA -0.341 3.828 4.170 -0.001 0.000 0.243 71 I C 2.117 178.244 176.117 0.016 0.000 1.085 71 I CA 1.353 62.664 61.300 0.019 0.000 1.347 71 I CB -0.309 37.725 38.000 0.056 0.000 1.044 71 I HN 0.214 nan 8.210 nan 0.000 0.408 72 L N -0.046 121.185 121.223 0.013 0.000 1.989 72 L HA -0.217 4.122 4.340 -0.001 0.000 0.211 72 L C 2.639 179.511 176.870 0.003 0.000 1.071 72 L CA 1.782 56.629 54.840 0.012 0.000 0.749 72 L CB -1.306 40.758 42.059 0.008 0.000 0.890 72 L HN 0.236 nan 8.230 nan 0.000 0.431 73 T N -0.457 114.094 114.554 -0.004 0.000 2.788 73 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 73 T C 2.025 176.720 174.700 -0.009 0.000 1.044 73 T CA 1.224 63.319 62.100 -0.008 0.000 1.139 73 T CB -0.204 68.656 68.868 -0.012 0.000 0.867 73 T HN 0.059 nan 8.240 nan 0.000 0.454 74 V N 2.892 122.800 119.914 -0.010 0.000 2.244 74 V HA -0.219 3.900 4.120 -0.001 0.000 0.244 74 V C 2.729 178.814 176.094 -0.014 0.000 1.042 74 V CA 2.061 64.353 62.300 -0.014 0.000 1.006 74 V CB -0.738 31.074 31.823 -0.018 0.000 0.641 74 V HN 0.537 nan 8.190 nan 0.000 0.446 75 R N 0.932 121.427 120.500 -0.008 0.000 2.117 75 R HA -0.264 4.075 4.340 -0.001 0.000 0.243 75 R C 2.125 178.423 176.300 -0.004 0.000 1.143 75 R CA 2.282 58.379 56.100 -0.006 0.000 0.968 75 R CB -0.713 29.591 30.300 0.007 0.000 0.863 75 R HN 0.660 nan 8.270 nan 0.000 0.444 76 E N 1.100 121.298 120.200 -0.003 0.000 2.012 76 E HA -0.210 4.139 4.350 -0.001 0.000 0.197 76 E C 1.638 178.229 176.600 -0.015 0.000 1.007 76 E CA 1.538 57.935 56.400 -0.006 0.000 0.816 76 E CB -0.040 29.657 29.700 -0.005 0.000 0.762 76 E HN 0.405 nan 8.360 nan 0.000 0.451 77 N N 0.712 119.402 118.700 -0.017 0.000 2.094 77 N HA -0.207 4.533 4.740 -0.001 0.000 0.191 77 N C 1.915 177.408 175.510 -0.028 0.000 1.023 77 N CA 0.986 54.022 53.050 -0.023 0.000 0.857 77 N CB -0.478 37.997 38.487 -0.020 0.000 1.013 77 N HN 0.190 nan 8.380 nan 0.000 0.426 78 L N 1.209 122.418 121.223 -0.023 0.000 2.017 78 L HA -0.045 4.294 4.340 -0.001 0.000 0.208 78 L C 2.231 179.087 176.870 -0.022 0.000 1.073 78 L CA 1.544 56.371 54.840 -0.022 0.000 0.745 78 L CB -0.973 41.072 42.059 -0.023 0.000 0.894 78 L HN 0.141 nan 8.230 nan 0.000 0.432 79 A N -0.643 122.168 122.820 -0.016 0.000 1.883 79 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 79 A C 2.080 179.639 177.584 -0.042 0.000 1.186 79 A CA 1.844 53.873 52.037 -0.013 0.000 0.624 79 A CB -0.632 18.367 19.000 -0.002 0.000 0.822 79 A HN 0.618 nan 8.150 nan 0.000 0.444 80 E N -0.552 119.617 120.200 -0.052 0.000 2.038 80 E HA -0.178 4.171 4.350 -0.001 0.000 0.195 80 E C 2.204 178.719 176.600 -0.142 0.000 1.000 80 E CA 1.166 57.517 56.400 -0.082 0.000 0.803 80 E CB -0.659 29.000 29.700 -0.067 0.000 0.750 80 E HN 0.587 nan 8.360 nan 0.000 0.448 81 G N 1.512 110.237 108.800 -0.126 0.000 2.446 81 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.217 81 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.217 81 G C 1.830 176.568 174.900 -0.271 0.000 1.168 81 G CA 1.156 46.148 45.100 -0.179 0.000 0.771 81 G HN 0.158 nan 8.290 nan 0.000 0.551 82 V N 0.430 120.264 119.914 -0.133 0.000 2.346 82 V HA -0.019 4.100 4.120 -0.001 0.000 0.244 82 V C 2.747 178.780 176.094 -0.102 0.000 1.037 82 V CA 0.879 63.141 62.300 -0.062 0.000 1.029 82 V CB -0.375 31.465 31.823 0.029 0.000 0.663 82 V HN 0.202 nan 8.190 nan 0.000 0.454 83 L N 1.069 122.232 121.223 -0.101 0.000 2.079 83 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 83 L C 2.625 179.456 176.870 -0.066 0.000 1.081 83 L CA 2.233 57.039 54.840 -0.056 0.000 0.752 83 L CB -1.094 40.939 42.059 -0.043 0.000 0.896 83 L HN 0.663 nan 8.230 nan 0.000 0.433 84 E N -2.263 117.835 120.200 -0.169 0.000 2.216 84 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 84 E C 2.256 178.892 176.600 0.060 0.000 0.988 84 E CA 0.863 57.203 56.400 -0.102 0.000 0.834 84 E CB -0.644 28.959 29.700 -0.162 0.000 0.772 84 E HN 0.466 nan 8.360 nan 0.000 0.479 85 F N 0.669 120.626 119.950 0.011 0.000 2.325 85 F HA -0.085 4.441 4.527 -0.001 0.000 0.299 85 F C 1.983 177.787 175.800 0.007 0.000 1.090 85 F CA -0.378 57.628 58.000 0.010 0.000 1.392 85 F CB -0.006 39.002 39.000 0.013 0.000 1.053 85 F HN 0.016 nan 8.300 nan 0.000 0.521 86 L N 0.776 122.109 121.223 0.184 0.000 1.971 86 L HA -0.174 4.166 4.340 -0.001 0.000 0.215 86 L C -0.450 176.461 176.870 0.069 0.000 1.072 86 L CA 2.375 57.278 54.840 0.106 0.000 0.758 86 L CB -2.125 39.972 42.059 0.064 0.000 0.889 86 L HN -0.107 nan 8.230 nan 0.000 0.433 87 P HA -0.252 nan 4.420 nan 0.000 0.217 87 P C 1.601 178.917 177.300 0.028 0.000 1.162 87 P CA 1.745 64.862 63.100 0.029 0.000 0.901 87 P CB 0.074 31.792 31.700 0.030 0.000 0.793 88 E N -1.411 118.817 120.200 0.047 0.000 2.047 88 E HA -0.150 4.200 4.350 -0.001 0.000 0.191 88 E C 1.980 178.591 176.600 0.018 0.000 0.987 88 E CA 1.156 57.574 56.400 0.031 0.000 0.799 88 E CB -0.366 29.357 29.700 0.039 0.000 0.752 88 E HN 0.112 nan 8.360 nan 0.000 0.449 89 M N -0.075 119.544 119.600 0.031 0.000 2.059 89 M HA -0.185 4.294 4.480 -0.001 0.000 0.259 89 M C 2.357 178.663 176.300 0.009 0.000 1.072 89 M CA 1.304 56.615 55.300 0.018 0.000 1.117 89 M CB -0.301 32.322 32.600 0.039 0.000 1.320 89 M HN 0.091 nan 8.290 nan 0.000 0.408 90 V N 0.650 120.570 119.914 0.010 0.000 2.343 90 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 90 V C 2.357 178.443 176.094 -0.014 0.000 1.051 90 V CA 1.521 63.817 62.300 -0.007 0.000 1.036 90 V CB -0.847 30.966 31.823 -0.016 0.000 0.654 90 V HN 0.482 nan 8.190 nan 0.000 0.451 91 L N 0.026 121.242 121.223 -0.012 0.000 1.970 91 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 91 L C 2.738 179.601 176.870 -0.011 0.000 1.071 91 L CA 2.473 57.303 54.840 -0.017 0.000 0.751 91 L CB -0.586 41.465 42.059 -0.013 0.000 0.889 91 L HN 0.494 nan 8.230 nan 0.000 0.432 92 S N -0.757 114.940 115.700 -0.006 0.000 2.365 92 S HA -0.307 4.162 4.470 -0.001 0.000 0.225 92 S C 1.843 176.441 174.600 -0.003 0.000 1.039 92 S CA 1.966 60.163 58.200 -0.005 0.000 1.033 92 S CB -0.133 63.063 63.200 -0.007 0.000 0.887 92 S HN 0.509 nan 8.310 nan 0.000 0.447 93 Q N 0.034 119.832 119.800 -0.003 0.000 2.050 93 Q HA -0.019 4.320 4.340 -0.001 0.000 0.202 93 Q C 2.268 178.273 176.000 0.007 0.000 0.980 93 Q CA 1.759 57.563 55.803 0.002 0.000 0.840 93 Q CB -0.270 28.468 28.738 0.001 0.000 0.898 93 Q HN 0.586 nan 8.270 nan 0.000 0.424 94 I N 0.861 121.431 120.570 -0.000 0.000 2.151 94 I HA -0.362 3.807 4.170 -0.001 0.000 0.243 94 I C 2.240 178.362 176.117 0.009 0.000 1.080 94 I CA 1.390 62.690 61.300 -0.001 0.000 1.339 94 I CB -0.253 37.734 38.000 -0.021 0.000 1.039 94 I HN 0.196 nan 8.210 nan 0.000 0.409 95 K N 0.123 120.525 120.400 0.003 0.000 2.032 95 K HA -0.295 4.024 4.320 -0.001 0.000 0.209 95 K C 2.106 178.716 176.600 0.017 0.000 1.048 95 K CA 1.974 58.266 56.287 0.007 0.000 0.927 95 K CB -0.289 32.212 32.500 0.002 0.000 0.712 95 K HN 0.337 nan 8.250 nan 0.000 0.441 96 Q N 0.974 120.783 119.800 0.015 0.000 1.993 96 Q HA -0.185 4.155 4.340 -0.001 0.000 0.202 96 Q C 2.197 178.219 176.000 0.036 0.000 0.984 96 Q CA 2.326 58.139 55.803 0.016 0.000 0.837 96 Q CB -0.357 28.385 28.738 0.007 0.000 0.902 96 Q HN 0.171 nan 8.270 nan 0.000 0.423 97 S N 0.054 115.788 115.700 0.057 0.000 2.368 97 S HA -0.273 4.196 4.470 -0.001 0.000 0.226 97 S C 1.766 176.498 174.600 0.219 0.000 1.044 97 S CA 1.805 60.084 58.200 0.131 0.000 1.062 97 S CB -0.624 62.663 63.200 0.146 0.000 0.931 97 S HN 0.556 nan 8.310 nan 0.000 0.440 98 N N 1.198 119.977 118.700 0.131 0.000 2.036 98 N HA -0.074 4.666 4.740 -0.001 0.000 0.195 98 N C 1.963 177.537 175.510 0.105 0.000 1.037 98 N CA 1.491 54.606 53.050 0.108 0.000 0.855 98 N CB -1.520 36.990 38.487 0.038 0.000 1.033 98 N HN 0.566 nan 8.380 nan 0.000 0.423 99 G N 1.774 110.610 108.800 0.060 0.000 2.513 99 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 99 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 99 G C 1.510 176.426 174.900 0.028 0.000 1.160 99 G CA 1.058 46.179 45.100 0.035 0.000 0.767 99 G HN 0.330 nan 8.290 nan 0.000 0.571 100 N N 0.427 119.133 118.700 0.010 0.000 2.058 100 N HA -0.082 4.657 4.740 -0.001 0.000 0.191 100 N C 1.903 177.373 175.510 -0.067 0.000 1.037 100 N CA 1.261 54.273 53.050 -0.063 0.000 0.848 100 N CB -0.840 37.559 38.487 -0.147 0.000 1.021 100 N HN 0.445 nan 8.380 nan 0.000 0.422 101 H N 1.230 120.296 119.070 -0.007 0.000 2.319 101 H HA 0.024 4.579 4.556 -0.001 0.000 0.299 101 H C 2.132 177.457 175.328 -0.005 0.000 1.092 101 H CA 1.155 57.200 56.048 -0.006 0.000 1.302 101 H CB 0.089 29.846 29.762 -0.007 0.000 1.373 101 H HN 0.270 nan 8.280 nan 0.000 0.497 102 R N 0.624 121.199 120.500 0.124 0.000 2.083 102 R HA -0.116 4.223 4.340 -0.001 0.000 0.237 102 R C 2.608 178.930 176.300 0.036 0.000 1.137 102 R CA 1.015 57.153 56.100 0.064 0.000 0.951 102 R CB -0.220 30.108 30.300 0.045 0.000 0.851 102 R HN 0.276 nan 8.270 nan 0.000 0.434 103 R N 0.461 120.974 120.500 0.022 0.000 2.062 103 R HA -0.105 4.234 4.340 -0.001 0.000 0.231 103 R C 2.658 178.956 176.300 -0.002 0.000 1.136 103 R CA 1.822 57.924 56.100 0.004 0.000 0.948 103 R CB -0.363 29.933 30.300 -0.007 0.000 0.845 103 R HN 0.253 nan 8.270 nan 0.000 0.430 104 S N 0.882 116.573 115.700 -0.015 0.000 2.419 104 S HA -0.160 4.309 4.470 -0.001 0.000 0.235 104 S C 1.867 176.467 174.600 -0.001 0.000 1.019 104 S CA 1.135 59.321 58.200 -0.023 0.000 0.982 104 S CB -0.238 62.925 63.200 -0.061 0.000 0.789 104 S HN 0.259 nan 8.310 nan 0.000 0.490 105 L N 1.501 122.734 121.223 0.018 0.000 1.938 105 L HA 0.134 4.473 4.340 -0.001 0.000 0.212 105 L C 2.311 179.188 176.870 0.011 0.000 1.085 105 L CA 1.848 56.700 54.840 0.021 0.000 0.760 105 L CB -1.139 40.938 42.059 0.031 0.000 0.888 105 L HN 0.368 nan 8.230 nan 0.000 0.433 106 L N 0.114 121.344 121.223 0.011 0.000 2.082 106 L HA -0.348 3.991 4.340 -0.001 0.000 0.223 106 L C 2.899 179.771 176.870 0.003 0.000 1.086 106 L CA 2.511 57.355 54.840 0.007 0.000 0.793 106 L CB -1.605 40.458 42.059 0.006 0.000 0.896 106 L HN 0.618 nan 8.230 nan 0.000 0.441 107 E N 0.221 120.421 120.200 0.000 0.000 1.998 107 E HA -0.218 4.131 4.350 -0.001 0.000 0.196 107 E C 2.459 179.058 176.600 -0.002 0.000 1.003 107 E CA 1.895 58.294 56.400 -0.002 0.000 0.829 107 E CB -1.225 28.471 29.700 -0.007 0.000 0.777 107 E HN 0.499 nan 8.360 nan 0.000 0.460 108 R N 0.037 120.536 120.500 -0.003 0.000 2.332 108 R HA 0.121 4.460 4.340 -0.001 0.000 0.239 108 R C 1.818 178.119 176.300 0.001 0.000 1.160 108 R CA 1.423 57.522 56.100 -0.002 0.000 1.020 108 R CB -1.638 28.661 30.300 -0.002 0.000 0.859 108 R HN 0.518 nan 8.270 nan 0.000 0.478 109 L N 0.000 121.224 121.223 0.002 0.000 2.949 109 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 109 L CA 0.000 54.842 54.840 0.003 0.000 0.813 109 L CB 0.000 42.062 42.059 0.004 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502