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 3d4m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSQETVAHV KDLIGQKEVF VAAKTYCPYC KATLSTLFQE LNVPKSKALV DATA SEQUENCE LELDEMSNGS EIQDALEEIS GQKTVPNVYI NGKHIGGNSD LETLKKNGKL DATA SEQUENCE AEILKPVFQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 V N 0.601 120.520 119.914 0.009 0.000 2.823 2 V HA 0.805 4.927 4.120 0.003 0.000 0.312 2 V C 0.101 176.199 176.094 0.007 0.000 1.072 2 V CA -0.645 61.661 62.300 0.010 0.000 0.937 2 V CB 1.467 33.298 31.823 0.014 0.000 1.013 2 V HN 0.789 nan 8.190 nan 0.000 0.430 3 S N 2.002 117.707 115.700 0.008 0.000 2.584 3 S HA 0.401 4.872 4.470 0.003 0.000 0.270 3 S C 1.391 175.994 174.600 0.005 0.000 1.346 3 S CA 0.546 58.749 58.200 0.005 0.000 1.018 3 S CB 1.183 64.385 63.200 0.003 0.000 0.899 3 S HN 1.719 nan 8.310 nan 0.000 0.542 4 Q N 0.841 120.642 119.800 0.001 0.000 2.170 4 Q HA -0.120 4.221 4.340 0.003 0.000 0.203 4 Q C 1.774 177.776 176.000 0.003 0.000 0.976 4 Q CA 2.226 58.029 55.803 -0.001 0.000 0.858 4 Q CB -1.253 27.484 28.738 -0.003 0.000 0.907 4 Q HN 0.948 nan 8.270 nan 0.000 0.433 5 E N -0.182 120.022 120.200 0.006 0.000 2.107 5 E HA -0.053 4.299 4.350 0.003 0.000 0.191 5 E C 2.248 178.870 176.600 0.037 0.000 0.982 5 E CA 1.594 58.001 56.400 0.012 0.000 0.809 5 E CB -0.206 29.493 29.700 -0.001 0.000 0.756 5 E HN 0.659 nan 8.360 nan 0.000 0.459 6 T N 0.183 114.757 114.554 0.035 0.000 2.777 6 T HA -0.107 4.245 4.350 0.003 0.000 0.266 6 T C 2.002 176.735 174.700 0.055 0.000 1.040 6 T CA 1.128 63.267 62.100 0.065 0.000 1.141 6 T CB -0.297 68.598 68.868 0.045 0.000 0.868 6 T HN -0.036 nan 8.240 nan 0.000 0.444 7 V N 1.854 121.777 119.914 0.015 0.000 2.287 7 V HA -0.216 3.905 4.120 0.003 0.000 0.248 7 V C 2.902 178.974 176.094 -0.036 0.000 1.053 7 V CA 1.843 64.132 62.300 -0.018 0.000 1.027 7 V CB -1.258 30.553 31.823 -0.021 0.000 0.646 7 V HN 0.537 nan 8.190 nan 0.000 0.447 8 A N -0.395 122.419 122.820 -0.010 0.000 1.883 8 A HA -0.326 3.996 4.320 0.003 0.000 0.217 8 A C 2.138 179.716 177.584 -0.009 0.000 1.186 8 A CA 2.461 54.488 52.037 -0.016 0.000 0.624 8 A CB -0.900 18.102 19.000 0.003 0.000 0.822 8 A HN 0.768 nan 8.150 nan 0.000 0.444 9 H N -0.300 118.734 119.070 -0.061 0.000 2.353 9 H HA -0.069 4.489 4.556 0.003 0.000 0.300 9 H C 1.776 177.051 175.328 -0.089 0.000 1.090 9 H CA 2.017 58.029 56.048 -0.060 0.000 1.327 9 H CB -0.336 29.404 29.762 -0.037 0.000 1.383 9 H HN 0.119 nan 8.280 nan 0.000 0.508 10 V N 0.938 120.705 119.914 -0.246 0.000 2.358 10 V HA -0.211 3.910 4.120 0.003 0.000 0.246 10 V C 2.354 178.198 176.094 -0.417 0.000 1.047 10 V CA 2.082 64.178 62.300 -0.340 0.000 1.035 10 V CB -0.413 31.305 31.823 -0.174 0.000 0.658 10 V HN 0.414 nan 8.190 nan 0.000 0.452 11 K N -0.052 120.161 120.400 -0.313 0.000 2.074 11 K HA -0.228 4.093 4.320 0.003 0.000 0.209 11 K C 1.908 178.312 176.600 -0.327 0.000 1.048 11 K CA 1.880 57.966 56.287 -0.335 0.000 0.926 11 K CB -0.379 31.999 32.500 -0.203 0.000 0.713 11 K HN 0.462 nan 8.250 nan 0.000 0.444 12 D N 1.044 121.296 120.400 -0.248 0.000 2.123 12 D HA -0.152 4.489 4.640 0.003 0.000 0.196 12 D C 1.980 178.129 176.300 -0.251 0.000 0.992 12 D CA 0.998 54.881 54.000 -0.194 0.000 0.833 12 D CB -0.254 40.487 40.800 -0.098 0.000 0.954 12 D HN 0.137 nan 8.370 nan 0.000 0.455 13 L N 0.395 121.393 121.223 -0.374 0.000 2.017 13 L HA -0.153 4.189 4.340 0.003 0.000 0.208 13 L C 2.569 179.197 176.870 -0.403 0.000 1.073 13 L CA 0.738 55.386 54.840 -0.320 0.000 0.745 13 L CB -0.320 41.544 42.059 -0.326 0.000 0.894 13 L HN 0.012 nan 8.230 nan 0.000 0.432 14 I N -0.182 119.911 120.570 -0.795 0.000 2.208 14 I HA -0.244 3.928 4.170 0.003 0.000 0.245 14 I C 2.227 178.092 176.117 -0.420 0.000 1.097 14 I CA 1.654 62.311 61.300 -1.073 0.000 1.363 14 I CB -0.544 36.693 38.000 -1.271 0.000 1.051 14 I HN 0.289 nan 8.210 nan 0.000 0.413 15 G N -0.986 107.644 108.800 -0.284 0.000 3.042 15 G HA2 -0.038 3.924 3.960 0.003 0.000 0.212 15 G HA3 -0.038 3.924 3.960 0.003 0.000 0.212 15 G C 1.372 176.235 174.900 -0.062 0.000 1.166 15 G CA -0.189 44.833 45.100 -0.129 0.000 0.767 15 G HN 0.345 nan 8.290 nan 0.000 0.546 16 Q N -0.404 119.362 119.800 -0.056 0.000 2.119 16 Q HA 0.027 4.369 4.340 0.003 0.000 0.201 16 Q C 0.616 176.628 176.000 0.020 0.000 0.972 16 Q CA 0.866 56.662 55.803 -0.011 0.000 0.847 16 Q CB 0.119 28.858 28.738 0.002 0.000 0.903 16 Q HN 0.173 nan 8.270 nan 0.000 0.433 17 K N -0.215 120.217 120.400 0.053 0.000 2.350 17 K HA 0.176 4.498 4.320 0.003 0.000 0.241 17 K C 0.572 177.218 176.600 0.076 0.000 0.994 17 K CA -0.422 55.906 56.287 0.067 0.000 0.839 17 K CB 1.281 33.838 32.500 0.095 0.000 1.244 17 K HN -0.131 nan 8.250 nan 0.000 0.443 18 E N 0.292 120.523 120.200 0.052 0.000 2.153 18 E HA -0.044 4.308 4.350 0.003 0.000 0.194 18 E C 0.285 176.928 176.600 0.072 0.000 0.988 18 E CA 0.893 57.315 56.400 0.037 0.000 0.811 18 E CB 0.188 29.880 29.700 -0.014 0.000 0.746 18 E HN 0.178 nan 8.360 nan 0.000 0.466 19 V N 1.293 121.272 119.914 0.108 0.000 2.483 19 V HA 0.300 4.421 4.120 0.003 0.000 0.297 19 V C -0.919 175.316 176.094 0.235 0.000 1.027 19 V CA -0.849 61.534 62.300 0.139 0.000 0.855 19 V CB 1.606 33.470 31.823 0.068 0.000 0.995 19 V HN 0.002 nan 8.190 nan 0.000 0.424 20 F N 5.804 125.827 119.950 0.121 0.000 2.482 20 F HA 0.831 5.359 4.527 0.002 0.000 0.331 20 F C -0.794 175.102 175.800 0.161 0.000 1.115 20 F CA -0.558 57.519 58.000 0.128 0.000 0.955 20 F CB 1.776 40.835 39.000 0.099 0.000 1.136 20 F HN 0.262 nan 8.300 nan 0.000 0.452 21 V N 5.640 125.186 119.914 -0.613 0.000 2.483 21 V HA 0.702 4.824 4.120 0.003 0.000 0.297 21 V C -0.313 175.354 176.094 -0.711 0.000 1.027 21 V CA -0.855 61.186 62.300 -0.431 0.000 0.855 21 V CB 1.323 33.080 31.823 -0.109 0.000 0.995 21 V HN 1.012 nan 8.190 nan 0.000 0.424 22 A N 3.919 126.480 122.820 -0.431 0.000 2.276 22 A HA 0.928 5.250 4.320 0.003 0.000 0.300 22 A C 0.207 177.766 177.584 -0.042 0.000 1.235 22 A CA 0.212 52.142 52.037 -0.178 0.000 0.867 22 A CB 0.714 19.795 19.000 0.135 0.000 1.137 22 A HN 1.419 nan 8.150 nan 0.000 0.527 23 A N 3.085 125.879 122.820 -0.042 0.000 2.486 23 A HA 0.893 5.215 4.320 0.003 0.000 0.289 23 A C -0.387 177.206 177.584 0.014 0.000 1.176 23 A CA -0.728 51.308 52.037 -0.001 0.000 0.757 23 A CB 1.361 20.354 19.000 -0.011 0.000 1.337 23 A HN 0.728 nan 8.150 nan 0.000 0.423 24 K N -0.156 120.260 120.400 0.027 0.000 2.444 24 K HA 0.604 4.926 4.320 0.003 0.000 0.252 24 K C -0.405 176.211 176.600 0.027 0.000 0.993 24 K CA -0.512 55.797 56.287 0.036 0.000 0.847 24 K CB 2.086 34.619 32.500 0.054 0.000 1.340 24 K HN 0.902 nan 8.250 nan 0.000 0.446 25 T N -1.599 112.978 114.554 0.037 0.000 2.828 25 T HA 0.145 4.497 4.350 0.003 0.000 0.290 25 T C 0.223 174.965 174.700 0.070 0.000 1.019 25 T CA -0.069 62.016 62.100 -0.026 0.000 1.031 25 T CB -0.047 68.816 68.868 -0.008 0.000 1.001 25 T HN 0.666 nan 8.240 nan 0.000 0.531 26 Y N -1.950 118.355 120.300 0.008 0.000 3.389 26 Y HA -0.183 4.369 4.550 0.003 0.000 0.213 26 Y C 0.766 176.665 175.900 -0.001 0.000 1.272 26 Y CA 0.296 58.398 58.100 0.004 0.000 1.444 26 Y CB -2.034 36.426 38.460 -0.001 0.000 1.445 26 Y HN 0.983 nan 8.280 nan 0.000 0.583 27 C N 0.854 120.196 119.300 0.069 0.000 2.437 27 C HA 0.461 4.922 4.460 0.003 0.000 0.307 27 C C -0.626 174.394 174.990 0.051 0.000 1.093 27 C CA -2.047 57.002 59.018 0.052 0.000 1.463 27 C CB 0.346 28.116 27.740 0.050 0.000 1.926 27 C HN 0.211 nan 8.230 nan 0.000 0.420 28 P HA -0.152 nan 4.420 nan 0.000 0.216 28 P C 0.895 178.349 177.300 0.257 0.000 1.157 28 P CA 1.746 64.903 63.100 0.096 0.000 0.880 28 P CB -0.055 31.655 31.700 0.017 0.000 0.791 29 Y N -1.678 118.630 120.300 0.014 0.000 2.519 29 Y HA -0.046 4.506 4.550 0.003 0.000 0.287 29 Y C 2.487 178.389 175.900 0.004 0.000 1.128 29 Y CA -0.743 57.361 58.100 0.007 0.000 1.282 29 Y CB -1.573 36.891 38.460 0.006 0.000 1.027 29 Y HN 0.039 nan 8.280 nan 0.000 0.551 30 C N -0.101 119.296 119.300 0.162 0.000 2.432 30 C HA -0.168 4.293 4.460 0.003 0.000 0.277 30 C C 2.806 177.838 174.990 0.070 0.000 1.249 30 C CA 1.005 60.076 59.018 0.088 0.000 1.725 30 C CB -0.802 26.972 27.740 0.057 0.000 2.028 30 C HN 0.455 nan 8.230 nan 0.000 0.477 31 K N 1.153 121.595 120.400 0.069 0.000 2.032 31 K HA -0.169 4.153 4.320 0.003 0.000 0.209 31 K C 2.178 178.811 176.600 0.054 0.000 1.048 31 K CA 1.677 57.995 56.287 0.052 0.000 0.927 31 K CB -0.333 32.190 32.500 0.037 0.000 0.712 31 K HN 0.423 nan 8.250 nan 0.000 0.441 32 A N 0.424 123.283 122.820 0.066 0.000 1.883 32 A HA -0.183 4.138 4.320 0.003 0.000 0.217 32 A C 2.247 179.819 177.584 -0.021 0.000 1.186 32 A CA 2.367 54.410 52.037 0.010 0.000 0.624 32 A CB -1.160 17.813 19.000 -0.044 0.000 0.822 32 A HN 0.422 nan 8.150 nan 0.000 0.444 33 T N 0.349 114.896 114.554 -0.011 0.000 2.708 33 T HA -0.076 4.276 4.350 0.003 0.000 0.266 33 T C 1.823 176.492 174.700 -0.051 0.000 1.037 33 T CA 1.498 63.572 62.100 -0.044 0.000 1.146 33 T CB -0.410 68.444 68.868 -0.024 0.000 0.865 33 T HN 0.370 nan 8.240 nan 0.000 0.435 34 L N 0.729 121.968 121.223 0.028 0.000 2.046 34 L HA -0.115 4.227 4.340 0.003 0.000 0.208 34 L C 2.855 179.804 176.870 0.131 0.000 1.077 34 L CA 1.225 56.148 54.840 0.140 0.000 0.747 34 L CB -0.646 41.544 42.059 0.220 0.000 0.896 34 L HN 0.286 nan 8.230 nan 0.000 0.432 35 S N -0.816 114.927 115.700 0.071 0.000 2.355 35 S HA -0.192 4.280 4.470 0.003 0.000 0.222 35 S C 2.020 176.621 174.600 0.001 0.000 1.031 35 S CA 1.985 60.218 58.200 0.055 0.000 0.993 35 S CB -0.218 63.002 63.200 0.032 0.000 0.859 35 S HN 0.406 nan 8.310 nan 0.000 0.453 36 T N 2.924 117.450 114.554 -0.048 0.000 2.635 36 T HA -0.071 4.281 4.350 0.003 0.000 0.267 36 T C 1.738 176.363 174.700 -0.125 0.000 1.040 36 T CA 1.806 63.859 62.100 -0.079 0.000 1.156 36 T CB -0.522 68.289 68.868 -0.096 0.000 0.863 36 T HN 0.327 nan 8.240 nan 0.000 0.430 37 L N -0.802 120.264 121.223 -0.262 0.000 2.005 37 L HA -0.000 4.341 4.340 0.003 0.000 0.207 37 L C 2.247 178.860 176.870 -0.429 0.000 1.072 37 L CA 1.592 56.140 54.840 -0.486 0.000 0.744 37 L CB -0.437 41.047 42.059 -0.959 0.000 0.895 37 L HN 0.277 nan 8.230 nan 0.000 0.433 38 F N -1.501 118.460 119.950 0.018 0.000 2.582 38 F HA 0.018 4.547 4.527 0.002 0.000 0.290 38 F C 2.493 178.311 175.800 0.029 0.000 1.115 38 F CA 0.166 58.178 58.000 0.021 0.000 1.445 38 F CB 0.139 39.139 39.000 0.001 0.000 1.126 38 F HN -0.007 nan 8.300 nan 0.000 0.574 39 Q N -0.143 119.746 119.800 0.148 0.000 2.387 39 Q HA -0.052 4.289 4.340 0.003 0.000 0.208 39 Q C 1.912 177.946 176.000 0.056 0.000 0.935 39 Q CA 0.586 56.448 55.803 0.098 0.000 0.891 39 Q CB 0.012 28.796 28.738 0.077 0.000 1.007 39 Q HN 0.377 nan 8.270 nan 0.000 0.548 40 E N 1.032 121.249 120.200 0.028 0.000 2.046 40 E HA -0.096 4.255 4.350 0.003 0.000 0.190 40 E C 1.517 178.124 176.600 0.011 0.000 0.982 40 E CA 0.720 57.124 56.400 0.007 0.000 0.800 40 E CB 0.226 29.918 29.700 -0.014 0.000 0.756 40 E HN 0.219 nan 8.360 nan 0.000 0.449 41 L N 0.658 121.893 121.223 0.021 0.000 2.640 41 L HA 0.153 4.495 4.340 0.003 0.000 0.230 41 L C -0.077 176.898 176.870 0.174 0.000 1.123 41 L CA -0.145 54.728 54.840 0.056 0.000 0.900 41 L CB 0.041 42.127 42.059 0.045 0.000 1.146 41 L HN 0.125 nan 8.230 nan 0.000 0.484 42 N N -0.343 118.456 118.700 0.165 0.000 2.735 42 N HA -0.148 4.594 4.740 0.003 0.000 0.248 42 N C -0.050 175.690 175.510 0.383 0.000 1.083 42 N CA 0.301 53.497 53.050 0.243 0.000 0.703 42 N CB -1.856 36.744 38.487 0.188 0.000 1.005 42 N HN 0.054 nan 8.380 nan 0.000 0.550 43 V N 1.374 121.444 119.914 0.260 0.000 2.540 43 V HA 0.055 4.176 4.120 0.003 0.000 0.297 43 V C -1.560 174.666 176.094 0.220 0.000 1.024 43 V CA -0.494 61.856 62.300 0.084 0.000 1.105 43 V CB 0.380 32.129 31.823 -0.122 0.000 0.938 43 V HN 0.052 nan 8.190 nan 0.000 0.482 44 P HA 0.130 nan 4.420 nan 0.000 0.267 44 P C 0.417 177.783 177.300 0.109 0.000 1.209 44 P CA -0.043 63.102 63.100 0.077 0.000 0.763 44 P CB 0.484 32.179 31.700 -0.008 0.000 0.816 45 K N 1.631 122.050 120.400 0.031 0.000 2.147 45 K HA -0.122 4.200 4.320 0.003 0.000 0.205 45 K C 1.894 178.445 176.600 -0.082 0.000 1.049 45 K CA 1.747 57.944 56.287 -0.150 0.000 0.936 45 K CB -0.250 32.072 32.500 -0.297 0.000 0.722 45 K HN 0.514 nan 8.250 nan 0.000 0.446 46 S N 0.806 116.483 115.700 -0.037 0.000 2.500 46 S HA -0.096 4.376 4.470 0.003 0.000 0.239 46 S C 1.301 175.897 174.600 -0.006 0.000 0.989 46 S CA 0.912 59.098 58.200 -0.025 0.000 0.951 46 S CB -0.045 63.146 63.200 -0.015 0.000 0.759 46 S HN 0.194 nan 8.310 nan 0.000 0.523 47 K N 1.107 121.513 120.400 0.010 0.000 2.440 47 K HA 0.520 4.841 4.320 0.003 0.000 0.206 47 K C -0.009 176.631 176.600 0.066 0.000 1.025 47 K CA 0.071 56.368 56.287 0.015 0.000 1.135 47 K CB 0.840 33.320 32.500 -0.033 0.000 0.856 47 K HN 0.448 nan 8.250 nan 0.000 0.502 48 A N 1.085 123.958 122.820 0.087 0.000 2.454 48 A HA 0.662 4.984 4.320 0.003 0.000 0.302 48 A C -1.796 175.830 177.584 0.071 0.000 1.079 48 A CA -0.720 51.408 52.037 0.152 0.000 0.731 48 A CB 1.332 20.562 19.000 0.383 0.000 1.299 48 A HN 0.159 nan 8.150 nan 0.000 0.413 49 L N 2.100 123.383 121.223 0.100 0.000 2.343 49 L HA 0.717 5.059 4.340 0.003 0.000 0.278 49 L C -1.418 175.405 176.870 -0.078 0.000 0.996 49 L CA -0.331 54.538 54.840 0.048 0.000 0.831 49 L CB 1.715 43.873 42.059 0.165 0.000 1.232 49 L HN 0.411 nan 8.230 nan 0.000 0.413 50 V N 6.466 126.313 119.914 -0.113 0.000 2.409 50 V HA 0.486 4.608 4.120 0.003 0.000 0.291 50 V C -0.109 175.890 176.094 -0.159 0.000 1.020 50 V CA -0.523 61.675 62.300 -0.171 0.000 0.848 50 V CB 1.648 33.415 31.823 -0.093 0.000 0.990 50 V HN 0.619 nan 8.190 nan 0.000 0.430 51 L N 4.315 125.404 121.223 -0.223 0.000 2.309 51 L HA 0.619 4.961 4.340 0.003 0.000 0.282 51 L C -0.014 176.814 176.870 -0.070 0.000 1.036 51 L CA -0.618 54.162 54.840 -0.101 0.000 0.806 51 L CB 1.705 43.734 42.059 -0.051 0.000 1.220 51 L HN 0.503 nan 8.230 nan 0.000 0.429 52 E N 4.244 124.426 120.200 -0.029 0.000 2.070 52 E HA 0.202 4.554 4.350 0.003 0.000 0.261 52 E C 0.807 177.416 176.600 0.014 0.000 0.926 52 E CA -0.247 56.147 56.400 -0.010 0.000 0.760 52 E CB 1.544 31.236 29.700 -0.013 0.000 1.133 52 E HN 0.589 nan 8.360 nan 0.000 0.420 53 L N 1.398 122.637 121.223 0.026 0.000 2.131 53 L HA -0.212 4.130 4.340 0.003 0.000 0.210 53 L C 1.665 178.561 176.870 0.043 0.000 1.092 53 L CA 1.242 56.107 54.840 0.043 0.000 0.759 53 L CB -0.321 41.771 42.059 0.054 0.000 0.903 53 L HN 0.346 nan 8.230 nan 0.000 0.435 54 D N -0.496 119.930 120.400 0.043 0.000 2.355 54 D HA -0.143 4.499 4.640 0.003 0.000 0.218 54 D C 1.270 177.596 176.300 0.044 0.000 1.004 54 D CA 0.497 54.525 54.000 0.047 0.000 0.880 54 D CB -0.124 40.712 40.800 0.060 0.000 0.911 54 D HN 0.412 nan 8.370 nan 0.000 0.528 55 E N -0.566 119.656 120.200 0.037 0.000 2.463 55 E HA 0.206 4.558 4.350 0.003 0.000 0.193 55 E C 0.190 176.807 176.600 0.028 0.000 1.041 55 E CA -0.016 56.403 56.400 0.031 0.000 0.879 55 E CB 0.350 30.062 29.700 0.021 0.000 0.997 55 E HN 0.305 nan 8.360 nan 0.000 0.478 56 M N -0.152 119.468 119.600 0.033 0.000 2.393 56 M HA 0.147 4.629 4.480 0.003 0.000 0.316 56 M C 1.104 177.424 176.300 0.035 0.000 1.087 56 M CA -0.420 54.901 55.300 0.035 0.000 0.937 56 M CB 2.044 34.671 32.600 0.045 0.000 1.668 56 M HN -0.091 nan 8.290 nan 0.000 0.438 57 S N 0.941 116.659 115.700 0.031 0.000 2.402 57 S HA -0.134 4.337 4.470 0.003 0.000 0.229 57 S C 1.098 175.716 174.600 0.031 0.000 1.021 57 S CA 1.599 59.815 58.200 0.027 0.000 0.974 57 S CB -0.456 62.756 63.200 0.020 0.000 0.800 57 S HN 0.863 nan 8.310 nan 0.000 0.484 58 N N 1.788 120.511 118.700 0.039 0.000 2.383 58 N HA 0.156 4.898 4.740 0.003 0.000 0.192 58 N C 1.498 177.041 175.510 0.056 0.000 1.141 58 N CA 0.660 53.738 53.050 0.047 0.000 0.851 58 N CB -0.988 37.534 38.487 0.058 0.000 0.976 58 N HN 0.457 nan 8.380 nan 0.000 0.465 59 G N 0.765 109.596 108.800 0.052 0.000 2.469 59 G HA2 -0.337 3.625 3.960 0.003 0.000 0.219 59 G HA3 -0.337 3.625 3.960 0.003 0.000 0.219 59 G C 1.542 176.475 174.900 0.054 0.000 1.150 59 G CA 1.190 46.323 45.100 0.056 0.000 0.763 59 G HN 0.510 nan 8.290 nan 0.000 0.561 60 S N 1.099 116.826 115.700 0.045 0.000 2.368 60 S HA -0.136 4.335 4.470 0.003 0.000 0.225 60 S C 2.364 176.989 174.600 0.042 0.000 1.030 60 S CA 1.901 60.126 58.200 0.040 0.000 0.999 60 S CB -0.390 62.829 63.200 0.032 0.000 0.844 60 S HN 0.758 nan 8.310 nan 0.000 0.459 61 E N 0.530 120.756 120.200 0.043 0.000 2.152 61 E HA -0.037 4.315 4.350 0.003 0.000 0.192 61 E C 2.081 178.712 176.600 0.051 0.000 0.983 61 E CA 1.041 57.466 56.400 0.042 0.000 0.818 61 E CB -0.523 29.201 29.700 0.040 0.000 0.758 61 E HN 0.582 nan 8.360 nan 0.000 0.467 62 I N 1.260 121.869 120.570 0.065 0.000 2.163 62 I HA -0.312 3.860 4.170 0.003 0.000 0.243 62 I C 2.942 179.100 176.117 0.069 0.000 1.085 62 I CA 1.785 63.128 61.300 0.072 0.000 1.347 62 I CB -0.420 37.636 38.000 0.093 0.000 1.044 62 I HN 0.270 nan 8.210 nan 0.000 0.408 63 Q N 0.847 120.690 119.800 0.071 0.000 2.096 63 Q HA -0.253 4.089 4.340 0.003 0.000 0.204 63 Q C 1.748 177.782 176.000 0.056 0.000 0.982 63 Q CA 1.949 57.795 55.803 0.072 0.000 0.850 63 Q CB 0.085 28.861 28.738 0.064 0.000 0.901 63 Q HN 0.433 nan 8.270 nan 0.000 0.422 64 D N -0.099 120.327 120.400 0.043 0.000 2.117 64 D HA -0.139 4.503 4.640 0.003 0.000 0.197 64 D C 1.675 177.990 176.300 0.025 0.000 0.987 64 D CA 1.334 55.353 54.000 0.032 0.000 0.829 64 D CB -0.260 40.556 40.800 0.027 0.000 0.961 64 D HN 0.406 nan 8.370 nan 0.000 0.460 65 A N 0.704 123.539 122.820 0.024 0.000 1.902 65 A HA -0.107 4.215 4.320 0.003 0.000 0.217 65 A C 2.401 179.983 177.584 -0.002 0.000 1.181 65 A CA 0.805 52.846 52.037 0.006 0.000 0.623 65 A CB -0.792 18.209 19.000 0.002 0.000 0.818 65 A HN 0.193 nan 8.150 nan 0.000 0.443 66 L N -0.754 120.481 121.223 0.020 0.000 2.042 66 L HA -0.242 4.099 4.340 0.003 0.000 0.210 66 L C 2.709 179.597 176.870 0.031 0.000 1.076 66 L CA 1.994 56.858 54.840 0.041 0.000 0.749 66 L CB -0.439 41.690 42.059 0.116 0.000 0.893 66 L HN 0.625 nan 8.230 nan 0.000 0.432 67 E N 0.220 120.439 120.200 0.033 0.000 2.072 67 E HA -0.258 4.093 4.350 0.003 0.000 0.191 67 E C 2.208 178.810 176.600 0.003 0.000 0.985 67 E CA 1.508 57.921 56.400 0.021 0.000 0.801 67 E CB 0.111 29.828 29.700 0.028 0.000 0.750 67 E HN 0.521 nan 8.360 nan 0.000 0.452 68 E N 0.966 121.167 120.200 0.002 0.000 2.085 68 E HA -0.191 4.161 4.350 0.003 0.000 0.194 68 E C 1.856 178.446 176.600 -0.017 0.000 0.994 68 E CA 1.608 58.004 56.400 -0.006 0.000 0.801 68 E CB -0.810 28.887 29.700 -0.005 0.000 0.743 68 E HN 0.436 nan 8.360 nan 0.000 0.453 69 I N 1.071 121.626 120.570 -0.026 0.000 2.202 69 I HA -0.181 3.991 4.170 0.003 0.000 0.242 69 I C 2.603 178.690 176.117 -0.050 0.000 1.091 69 I CA 1.980 63.258 61.300 -0.038 0.000 1.368 69 I CB 0.134 38.099 38.000 -0.057 0.000 1.058 69 I HN 0.443 nan 8.210 nan 0.000 0.410 70 S N -1.039 114.608 115.700 -0.089 0.000 2.520 70 S HA 0.344 4.815 4.470 0.003 0.000 0.219 70 S C 1.608 176.159 174.600 -0.082 0.000 1.028 70 S CA 0.296 58.385 58.200 -0.185 0.000 0.921 70 S CB 1.041 63.882 63.200 -0.599 0.000 0.844 70 S HN 0.543 nan 8.310 nan 0.000 0.495 71 G N 1.361 110.140 108.800 -0.034 0.000 2.205 71 G HA2 -0.342 3.620 3.960 0.003 0.000 0.261 71 G HA3 -0.342 3.620 3.960 0.003 0.000 0.261 71 G C -0.062 174.850 174.900 0.020 0.000 0.980 71 G CA 0.392 45.492 45.100 -0.001 0.000 0.632 71 G HN 0.770 nan 8.290 nan 0.000 0.533 72 Q N 0.365 120.178 119.800 0.022 0.000 2.286 72 Q HA 0.591 4.933 4.340 0.003 0.000 0.257 72 Q C 1.205 177.247 176.000 0.070 0.000 0.941 72 Q CA 0.761 56.608 55.803 0.073 0.000 0.912 72 Q CB 0.795 29.620 28.738 0.145 0.000 1.192 72 Q HN 0.550 nan 8.270 nan 0.000 0.410 73 K N 1.996 122.436 120.400 0.067 0.000 2.360 73 K HA 0.110 4.432 4.320 0.003 0.000 0.196 73 K C 0.521 177.160 176.600 0.065 0.000 1.049 73 K CA 0.916 57.237 56.287 0.058 0.000 1.049 73 K CB 0.515 33.041 32.500 0.042 0.000 0.881 73 K HN 0.821 nan 8.250 nan 0.000 0.542 74 T N -1.140 113.461 114.554 0.077 0.000 2.943 74 T HA 0.608 4.960 4.350 0.003 0.000 0.284 74 T C 0.246 175.003 174.700 0.094 0.000 1.015 74 T CA -0.098 62.047 62.100 0.075 0.000 1.042 74 T CB 1.245 70.155 68.868 0.070 0.000 1.055 74 T HN 0.551 nan 8.240 nan 0.000 0.500 75 V N -0.725 119.238 119.914 0.082 0.000 2.630 75 V HA 0.794 4.915 4.120 0.003 0.000 0.305 75 V C -2.583 173.565 176.094 0.090 0.000 1.046 75 V CA -2.666 59.687 62.300 0.087 0.000 0.934 75 V CB 1.035 32.901 31.823 0.071 0.000 1.003 75 V HN 0.905 nan 8.190 nan 0.000 0.451 76 P HA 0.313 nan 4.420 nan 0.000 0.276 76 P C -1.147 176.214 177.300 0.102 0.000 1.244 76 P CA -0.249 62.899 63.100 0.079 0.000 0.801 76 P CB 0.883 32.619 31.700 0.059 0.000 1.006 77 N N 0.999 119.780 118.700 0.134 0.000 2.461 77 N HA 0.293 5.035 4.740 0.003 0.000 0.284 77 N C -1.693 173.992 175.510 0.292 0.000 1.049 77 N CA -0.497 52.695 53.050 0.236 0.000 0.889 77 N CB 1.097 39.788 38.487 0.340 0.000 1.365 77 N HN -0.007 nan 8.380 nan 0.000 0.499 78 V N 4.198 124.213 119.914 0.169 0.000 2.459 78 V HA 0.505 4.627 4.120 0.003 0.000 0.295 78 V C -0.947 175.217 176.094 0.118 0.000 1.029 78 V CA -0.525 61.862 62.300 0.145 0.000 0.874 78 V CB 0.943 32.754 31.823 -0.020 0.000 0.985 78 V HN 0.488 nan 8.190 nan 0.000 0.438 79 Y N 4.135 124.596 120.300 0.269 0.000 2.446 79 Y HA 0.719 5.271 4.550 0.003 0.000 0.345 79 Y C -0.078 175.904 175.900 0.137 0.000 0.984 79 Y CA -0.748 57.477 58.100 0.209 0.000 1.058 79 Y CB 2.101 40.697 38.460 0.226 0.000 1.220 79 Y HN 0.438 nan 8.280 nan 0.000 0.455 80 I N 2.470 123.154 120.570 0.190 0.000 2.533 80 I HA 0.230 4.402 4.170 0.003 0.000 0.290 80 I C 0.113 176.294 176.117 0.106 0.000 1.056 80 I CA -0.729 60.640 61.300 0.114 0.000 1.057 80 I CB 1.799 39.819 38.000 0.033 0.000 1.240 80 I HN 0.820 nan 8.210 nan 0.000 0.423 81 N N 4.513 123.265 118.700 0.086 0.000 2.721 81 N HA -0.221 4.521 4.740 0.003 0.000 0.249 81 N C 0.901 176.460 175.510 0.083 0.000 1.072 81 N CA 0.633 53.721 53.050 0.063 0.000 0.710 81 N CB -0.307 38.205 38.487 0.041 0.000 0.993 81 N HN 1.215 nan 8.380 nan 0.000 0.547 82 G N -0.753 108.118 108.800 0.119 0.000 2.168 82 G HA2 -0.312 3.650 3.960 0.003 0.000 0.263 82 G HA3 -0.312 3.650 3.960 0.003 0.000 0.263 82 G C -0.274 174.772 174.900 0.243 0.000 0.977 82 G CA 1.056 46.222 45.100 0.109 0.000 0.659 82 G HN 0.448 nan 8.290 nan 0.000 0.533 83 K N 0.311 120.877 120.400 0.276 0.000 2.259 83 K HA 0.375 4.696 4.320 0.003 0.000 0.252 83 K C -0.288 176.379 176.600 0.112 0.000 0.936 83 K CA -0.948 55.475 56.287 0.227 0.000 0.810 83 K CB 1.384 33.940 32.500 0.094 0.000 1.143 83 K HN 0.414 nan 8.250 nan 0.000 0.427 84 H N 4.087 123.011 119.070 -0.244 0.000 2.848 84 H HA 0.058 4.616 4.556 0.003 0.000 0.317 84 H C 0.398 175.489 175.328 -0.395 0.000 1.046 84 H CA -0.102 55.455 56.048 -0.819 0.000 1.470 84 H CB 0.721 30.100 29.762 -0.637 0.000 1.483 84 H HN 0.370 nan 8.280 nan 0.000 0.548 85 I N 3.665 123.800 120.570 -0.725 0.000 2.729 85 I HA 0.113 4.284 4.170 0.003 0.000 0.256 85 I C 1.705 177.431 176.117 -0.652 0.000 1.115 85 I CA 1.510 62.517 61.300 -0.488 0.000 1.446 85 I CB -0.507 37.335 38.000 -0.263 0.000 1.176 85 I HN 0.921 nan 8.210 nan 0.000 0.446 86 G N -0.177 108.087 108.800 -0.895 0.000 2.250 86 G HA2 0.067 4.029 3.960 0.003 0.000 0.189 86 G HA3 0.067 4.029 3.960 0.003 0.000 0.189 86 G C -0.024 174.758 174.900 -0.196 0.000 1.298 86 G CA -0.343 44.398 45.100 -0.600 0.000 1.246 86 G HN 0.571 nan 8.290 nan 0.000 0.513 87 G N -1.016 107.734 108.800 -0.083 0.000 2.795 87 G HA2 0.496 4.458 3.960 0.003 0.000 0.267 87 G HA3 0.496 4.458 3.960 0.003 0.000 0.267 87 G C 0.956 175.840 174.900 -0.025 0.000 1.362 87 G CA 0.849 45.949 45.100 -0.001 0.000 1.048 87 G HN 0.846 nan 8.290 nan 0.000 0.547 88 N N -0.632 118.077 118.700 0.014 0.000 2.166 88 N HA -0.141 4.601 4.740 0.003 0.000 0.186 88 N C 2.084 177.531 175.510 -0.105 0.000 1.019 88 N CA 1.606 54.623 53.050 -0.054 0.000 0.856 88 N CB 0.003 38.451 38.487 -0.066 0.000 0.993 88 N HN 0.313 nan 8.380 nan 0.000 0.426 89 S N 0.873 116.537 115.700 -0.059 0.000 2.368 89 S HA -0.090 4.382 4.470 0.003 0.000 0.224 89 S C 1.274 175.832 174.600 -0.070 0.000 1.029 89 S CA 0.952 59.111 58.200 -0.067 0.000 0.988 89 S CB -0.262 62.932 63.200 -0.010 0.000 0.838 89 S HN 0.407 nan 8.310 nan 0.000 0.462 90 D N 1.318 121.677 120.400 -0.069 0.000 2.123 90 D HA -0.083 4.558 4.640 0.003 0.000 0.196 90 D C 1.939 178.181 176.300 -0.097 0.000 0.992 90 D CA 0.706 54.653 54.000 -0.089 0.000 0.833 90 D CB -0.438 40.287 40.800 -0.124 0.000 0.954 90 D HN 0.202 nan 8.370 nan 0.000 0.455 91 L N 1.465 122.625 121.223 -0.104 0.000 2.017 91 L HA -0.157 4.185 4.340 0.003 0.000 0.208 91 L C 2.064 178.877 176.870 -0.095 0.000 1.073 91 L CA 1.718 56.497 54.840 -0.103 0.000 0.745 91 L CB -0.377 41.619 42.059 -0.106 0.000 0.894 91 L HN -0.139 nan 8.230 nan 0.000 0.432 92 E N -0.760 119.378 120.200 -0.103 0.000 2.085 92 E HA -0.191 4.160 4.350 0.003 0.000 0.194 92 E C 2.103 178.657 176.600 -0.076 0.000 0.994 92 E CA 1.786 58.127 56.400 -0.099 0.000 0.801 92 E CB -0.517 29.108 29.700 -0.125 0.000 0.743 92 E HN 0.546 nan 8.360 nan 0.000 0.453 93 T N 1.860 116.372 114.554 -0.070 0.000 2.708 93 T HA -0.107 4.245 4.350 0.003 0.000 0.266 93 T C 2.136 176.805 174.700 -0.052 0.000 1.037 93 T CA 0.909 62.976 62.100 -0.055 0.000 1.146 93 T CB -0.225 68.612 68.868 -0.051 0.000 0.865 93 T HN 0.094 nan 8.240 nan 0.000 0.435 94 L N 0.696 121.884 121.223 -0.058 0.000 2.093 94 L HA -0.056 4.286 4.340 0.003 0.000 0.208 94 L C 2.739 179.581 176.870 -0.047 0.000 1.085 94 L CA 1.229 56.038 54.840 -0.052 0.000 0.755 94 L CB -0.492 41.531 42.059 -0.060 0.000 0.904 94 L HN 0.204 nan 8.230 nan 0.000 0.435 95 K N 1.103 121.470 120.400 -0.054 0.000 2.032 95 K HA -0.258 4.063 4.320 0.003 0.000 0.209 95 K C 2.443 179.018 176.600 -0.043 0.000 1.048 95 K CA 2.195 58.453 56.287 -0.050 0.000 0.927 95 K CB -0.025 32.439 32.500 -0.060 0.000 0.712 95 K HN 0.220 nan 8.250 nan 0.000 0.441 96 K N 1.207 121.581 120.400 -0.044 0.000 2.062 96 K HA -0.101 4.221 4.320 0.003 0.000 0.205 96 K C 1.651 178.232 176.600 -0.032 0.000 1.051 96 K CA 1.706 57.970 56.287 -0.038 0.000 0.941 96 K CB -1.309 31.168 32.500 -0.039 0.000 0.719 96 K HN 0.492 nan 8.250 nan 0.000 0.440 97 N N -0.648 118.033 118.700 -0.032 0.000 2.322 97 N HA -0.128 4.614 4.740 0.003 0.000 0.189 97 N C 1.352 176.848 175.510 -0.024 0.000 1.012 97 N CA 0.776 53.810 53.050 -0.027 0.000 0.880 97 N CB -0.084 38.386 38.487 -0.028 0.000 0.967 97 N HN 0.681 nan 8.380 nan 0.000 0.439 98 G N -0.500 108.284 108.800 -0.026 0.000 2.184 98 G HA2 -0.417 3.545 3.960 0.003 0.000 0.264 98 G HA3 -0.417 3.545 3.960 0.003 0.000 0.264 98 G C 1.040 175.928 174.900 -0.019 0.000 0.975 98 G CA 1.116 46.202 45.100 -0.023 0.000 0.642 98 G HN 0.576 nan 8.290 nan 0.000 0.536 99 K N -0.413 119.974 120.400 -0.021 0.000 2.288 99 K HA 0.503 4.824 4.320 0.003 0.000 0.201 99 K C 2.413 179.004 176.600 -0.015 0.000 1.048 99 K CA 1.899 58.175 56.287 -0.018 0.000 0.956 99 K CB -0.291 32.195 32.500 -0.022 0.000 0.746 99 K HN 0.989 nan 8.250 nan 0.000 0.461 100 L N 0.232 121.443 121.223 -0.020 0.000 2.109 100 L HA 0.200 4.542 4.340 0.003 0.000 0.207 100 L C 2.688 179.565 176.870 0.011 0.000 1.086 100 L CA 2.009 56.839 54.840 -0.016 0.000 0.760 100 L CB -0.633 41.407 42.059 -0.031 0.000 0.910 100 L HN 0.339 nan 8.230 nan 0.000 0.437 101 A N -0.417 122.409 122.820 0.010 0.000 1.930 101 A HA -0.116 4.206 4.320 0.003 0.000 0.217 101 A C 2.331 179.940 177.584 0.043 0.000 1.175 101 A CA 1.896 53.950 52.037 0.028 0.000 0.627 101 A CB -1.079 17.915 19.000 -0.009 0.000 0.815 101 A HN 0.519 nan 8.150 nan 0.000 0.443 102 E N 0.180 120.393 120.200 0.022 0.000 2.031 102 E HA -0.176 4.176 4.350 0.003 0.000 0.193 102 E C 1.862 178.484 176.600 0.036 0.000 0.994 102 E CA 1.511 57.926 56.400 0.025 0.000 0.800 102 E CB -0.855 28.850 29.700 0.009 0.000 0.752 102 E HN 0.667 nan 8.360 nan 0.000 0.447 103 I N -0.042 120.544 120.570 0.025 0.000 2.264 103 I HA -0.211 3.961 4.170 0.003 0.000 0.248 103 I C 2.590 178.730 176.117 0.037 0.000 1.111 103 I CA 1.205 62.517 61.300 0.021 0.000 1.382 103 I CB 0.016 38.016 38.000 0.000 0.000 1.060 103 I HN 0.240 nan 8.210 nan 0.000 0.418 104 L N 0.315 121.579 121.223 0.069 0.000 2.418 104 L HA -0.112 4.230 4.340 0.003 0.000 0.218 104 L C 2.979 179.965 176.870 0.193 0.000 1.125 104 L CA 0.648 55.551 54.840 0.104 0.000 0.835 104 L CB -0.794 41.381 42.059 0.193 0.000 0.953 104 L HN 0.179 nan 8.230 nan 0.000 0.454 105 K N 1.204 121.721 120.400 0.194 0.000 2.077 105 K HA -0.217 4.105 4.320 0.003 0.000 0.213 105 K C -0.005 176.704 176.600 0.182 0.000 1.051 105 K CA 2.227 58.642 56.287 0.214 0.000 0.929 105 K CB -2.642 29.921 32.500 0.104 0.000 0.715 105 K HN 0.367 nan 8.250 nan 0.000 0.451 106 P HA -0.130 nan 4.420 nan 0.000 0.216 106 P C 1.494 178.793 177.300 -0.001 0.000 1.150 106 P CA 1.384 64.511 63.100 0.045 0.000 0.837 106 P CB -0.241 31.472 31.700 0.022 0.000 0.786 107 V N -1.449 118.413 119.914 -0.087 0.000 2.688 107 V HA -0.186 3.936 4.120 0.003 0.000 0.256 107 V C 2.176 178.040 176.094 -0.383 0.000 1.084 107 V CA 1.646 63.779 62.300 -0.279 0.000 1.103 107 V CB -1.530 30.018 31.823 -0.457 0.000 0.688 107 V HN -0.021 nan 8.190 nan 0.000 0.480 108 F N -0.156 119.804 119.950 0.018 0.000 2.714 108 F HA 0.291 4.819 4.527 0.002 0.000 0.294 108 F C 1.851 177.660 175.800 0.014 0.000 1.120 108 F CA 0.387 58.397 58.000 0.016 0.000 1.398 108 F CB -0.615 38.391 39.000 0.011 0.000 1.120 108 F HN 0.227 nan 8.300 nan 0.000 0.589 109 Q N 0.000 119.887 119.800 0.146 0.000 2.315 109 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 109 Q CA 0.000 55.858 55.803 0.091 0.000 1.022 109 Q CB 0.000 28.778 28.738 0.066 0.000 1.108 109 Q HN 0.000 nan 8.270 nan 0.000 0.481