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 1fwg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELTPREKDK LLLFTAALVA ERRLARGLKL NYPESVALIS AFIMEGARDG DATA SEQUENCE KSVASLMEEG RHVLTREQVM EGVPEMIPDI QVEATFPDGS KLVTVHNPII 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 2.301 122.491 120.200 -0.017 0.000 2.252 2 E HA -0.138 4.212 4.350 0.000 0.000 0.218 2 E C -0.982 175.609 176.600 -0.016 0.000 1.253 2 E CA 0.484 56.875 56.400 -0.014 0.000 0.705 2 E CB -1.714 27.978 29.700 -0.012 0.000 1.172 2 E HN 0.475 nan 8.360 nan 0.000 0.369 3 L N 0.966 122.178 121.223 -0.018 0.000 2.462 3 L HA 0.154 4.494 4.340 0.000 0.000 0.272 3 L C 1.380 178.241 176.870 -0.014 0.000 1.166 3 L CA 0.233 55.062 54.840 -0.020 0.000 0.880 3 L CB 0.148 42.193 42.059 -0.023 0.000 1.142 3 L HN 0.276 nan 8.230 nan 0.000 0.473 4 T N 0.313 114.859 114.554 -0.013 0.000 2.816 4 T HA 0.223 4.573 4.350 0.000 0.000 0.282 4 T C -1.793 172.903 174.700 -0.007 0.000 0.993 4 T CA -1.688 60.407 62.100 -0.008 0.000 0.994 4 T CB 1.138 70.002 68.868 -0.007 0.000 1.025 4 T HN 0.313 nan 8.240 nan 0.000 0.529 5 P HA -0.159 nan 4.420 nan 0.000 0.216 5 P C 1.823 179.123 177.300 -0.000 0.000 1.153 5 P CA 1.162 64.262 63.100 -0.001 0.000 0.858 5 P CB -0.048 31.653 31.700 0.002 0.000 0.789 6 R N 0.312 120.812 120.500 -0.000 0.000 2.120 6 R HA -0.116 4.224 4.340 0.000 0.000 0.234 6 R C 1.729 178.026 176.300 -0.004 0.000 1.123 6 R CA 1.548 57.649 56.100 0.001 0.000 0.975 6 R CB -1.178 29.124 30.300 0.003 0.000 0.866 6 R HN 0.229 nan 8.270 nan 0.000 0.446 7 E N 1.121 121.314 120.200 -0.011 0.000 2.072 7 E HA -0.083 4.267 4.350 0.000 0.000 0.190 7 E C 1.924 178.512 176.600 -0.021 0.000 0.982 7 E CA 1.126 57.512 56.400 -0.022 0.000 0.803 7 E CB 0.104 29.786 29.700 -0.030 0.000 0.755 7 E HN 0.389 nan 8.360 nan 0.000 0.453 8 K N 0.589 120.981 120.400 -0.013 0.000 2.148 8 K HA -0.144 4.176 4.320 0.000 0.000 0.204 8 K C 1.749 178.351 176.600 0.004 0.000 1.050 8 K CA 1.161 57.443 56.287 -0.008 0.000 0.942 8 K CB -0.003 32.494 32.500 -0.005 0.000 0.724 8 K HN 0.018 nan 8.250 nan 0.000 0.446 9 D N 1.122 121.526 120.400 0.006 0.000 2.117 9 D HA -0.120 4.520 4.640 0.000 0.000 0.198 9 D C 1.639 177.952 176.300 0.021 0.000 0.982 9 D CA 1.146 55.154 54.000 0.013 0.000 0.828 9 D CB 0.221 41.028 40.800 0.012 0.000 0.967 9 D HN -0.082 nan 8.370 nan 0.000 0.464 10 K N 0.097 120.507 120.400 0.016 0.000 2.280 10 K HA -0.049 4.271 4.320 0.000 0.000 0.202 10 K C 2.231 178.863 176.600 0.053 0.000 1.047 10 K CA 0.191 56.494 56.287 0.027 0.000 0.942 10 K CB -0.256 32.247 32.500 0.006 0.000 0.739 10 K HN 0.332 nan 8.250 nan 0.000 0.457 11 L N 0.644 121.886 121.223 0.033 0.000 2.141 11 L HA -0.121 4.219 4.340 0.000 0.000 0.209 11 L C 2.415 179.358 176.870 0.121 0.000 1.094 11 L CA 0.537 55.412 54.840 0.059 0.000 0.763 11 L CB -0.292 41.776 42.059 0.015 0.000 0.908 11 L HN 0.132 nan 8.230 nan 0.000 0.437 12 L N -0.628 120.640 121.223 0.076 0.000 2.056 12 L HA -0.224 4.116 4.340 0.000 0.000 0.207 12 L C 2.444 179.355 176.870 0.068 0.000 1.078 12 L CA 1.040 55.918 54.840 0.063 0.000 0.749 12 L CB -0.025 42.056 42.059 0.037 0.000 0.901 12 L HN 0.193 nan 8.230 nan 0.000 0.433 13 L N -0.691 120.577 121.223 0.074 0.000 2.027 13 L HA -0.214 4.126 4.340 0.000 0.000 0.206 13 L C 2.244 179.166 176.870 0.087 0.000 1.074 13 L CA 1.845 56.721 54.840 0.060 0.000 0.745 13 L CB -0.877 41.214 42.059 0.054 0.000 0.898 13 L HN 0.339 nan 8.230 nan 0.000 0.433 14 F N 0.141 120.082 119.950 -0.015 0.000 2.095 14 F HA -0.267 4.260 4.527 0.000 0.000 0.298 14 F C 2.250 178.044 175.800 -0.011 0.000 1.104 14 F CA 2.382 60.373 58.000 -0.014 0.000 1.232 14 F CB -0.769 38.221 39.000 -0.017 0.000 0.987 14 F HN 0.104 nan 8.300 nan 0.000 0.475 15 T N 0.642 115.249 114.554 0.090 0.000 2.788 15 T HA -0.141 4.209 4.350 0.000 0.000 0.268 15 T C 2.210 176.856 174.700 -0.090 0.000 1.044 15 T CA 1.284 63.370 62.100 -0.024 0.000 1.139 15 T CB -0.843 68.072 68.868 0.077 0.000 0.867 15 T HN 0.394 nan 8.240 nan 0.000 0.454 16 A N 1.472 124.261 122.820 -0.052 0.000 1.933 16 A HA 0.158 4.478 4.320 0.000 0.000 0.218 16 A C 2.624 180.149 177.584 -0.099 0.000 1.175 16 A CA 1.744 53.745 52.037 -0.059 0.000 0.628 16 A CB -1.009 17.967 19.000 -0.039 0.000 0.814 16 A HN 0.513 nan 8.150 nan 0.000 0.444 17 A N -0.481 122.257 122.820 -0.137 0.000 1.969 17 A HA 0.054 4.374 4.320 0.000 0.000 0.218 17 A C 2.108 179.568 177.584 -0.208 0.000 1.169 17 A CA 1.222 53.162 52.037 -0.160 0.000 0.635 17 A CB -0.477 18.426 19.000 -0.162 0.000 0.810 17 A HN 0.471 nan 8.150 nan 0.000 0.445 18 L N -0.495 120.554 121.223 -0.291 0.000 2.093 18 L HA -0.156 4.184 4.340 0.000 0.000 0.208 18 L C 2.516 179.301 176.870 -0.140 0.000 1.085 18 L CA 1.047 55.733 54.840 -0.257 0.000 0.755 18 L CB -0.530 41.359 42.059 -0.284 0.000 0.904 18 L HN 0.269 nan 8.230 nan 0.000 0.435 19 V N 0.121 119.968 119.914 -0.111 0.000 2.261 19 V HA -0.309 3.811 4.120 0.000 0.000 0.246 19 V C 2.768 178.824 176.094 -0.065 0.000 1.047 19 V CA 1.910 64.167 62.300 -0.071 0.000 1.015 19 V CB -1.010 30.780 31.823 -0.055 0.000 0.642 19 V HN 0.487 nan 8.190 nan 0.000 0.446 20 A N -0.531 122.245 122.820 -0.073 0.000 1.877 20 A HA -0.288 4.032 4.320 0.000 0.000 0.216 20 A C 2.295 179.844 177.584 -0.059 0.000 1.186 20 A CA 2.057 54.056 52.037 -0.062 0.000 0.620 20 A CB -0.607 18.351 19.000 -0.069 0.000 0.822 20 A HN 0.619 nan 8.150 nan 0.000 0.443 21 E N -0.382 119.775 120.200 -0.072 0.000 2.070 21 E HA -0.253 4.097 4.350 0.000 0.000 0.197 21 E C 2.269 178.840 176.600 -0.048 0.000 1.004 21 E CA 1.441 57.804 56.400 -0.062 0.000 0.805 21 E CB -0.091 29.559 29.700 -0.083 0.000 0.744 21 E HN 0.605 nan 8.360 nan 0.000 0.451 22 R N -0.289 120.180 120.500 -0.050 0.000 2.115 22 R HA -0.040 4.300 4.340 0.000 0.000 0.230 22 R C 2.532 178.814 176.300 -0.029 0.000 1.111 22 R CA 1.198 57.276 56.100 -0.037 0.000 0.976 22 R CB -0.058 30.220 30.300 -0.036 0.000 0.870 22 R HN 0.094 nan 8.270 nan 0.000 0.445 23 R N 0.114 120.596 120.500 -0.031 0.000 2.090 23 R HA -0.074 4.266 4.340 0.000 0.000 0.228 23 R C 2.194 178.481 176.300 -0.022 0.000 1.110 23 R CA 0.852 56.937 56.100 -0.024 0.000 0.973 23 R CB -0.360 29.925 30.300 -0.025 0.000 0.869 23 R HN 0.095 nan 8.270 nan 0.000 0.440 24 L N 0.902 122.109 121.223 -0.027 0.000 2.083 24 L HA -0.085 4.255 4.340 0.000 0.000 0.209 24 L C 2.209 179.068 176.870 -0.020 0.000 1.083 24 L CA 1.856 56.681 54.840 -0.024 0.000 0.752 24 L CB -0.540 41.501 42.059 -0.030 0.000 0.899 24 L HN 0.126 nan 8.230 nan 0.000 0.433 25 A N -0.522 122.286 122.820 -0.020 0.000 1.972 25 A HA -0.193 4.127 4.320 0.000 0.000 0.219 25 A C 2.340 179.917 177.584 -0.013 0.000 1.169 25 A CA 1.580 53.608 52.037 -0.016 0.000 0.635 25 A CB -0.551 18.440 19.000 -0.016 0.000 0.810 25 A HN 0.524 nan 8.150 nan 0.000 0.446 26 R N -1.542 118.950 120.500 -0.013 0.000 2.276 26 R HA 0.107 4.447 4.340 0.000 0.000 0.203 26 R C 1.212 177.506 176.300 -0.009 0.000 1.017 26 R CA 0.640 56.733 56.100 -0.010 0.000 1.010 26 R CB -0.141 30.152 30.300 -0.011 0.000 0.900 26 R HN 0.751 nan 8.270 nan 0.000 0.469 27 G N 0.976 109.769 108.800 -0.011 0.000 2.134 27 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 27 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 27 G C 0.005 174.900 174.900 -0.009 0.000 0.993 27 G CA -0.417 44.677 45.100 -0.009 0.000 0.669 27 G HN 0.108 nan 8.290 nan 0.000 0.519 28 L N -0.109 121.108 121.223 -0.010 0.000 2.439 28 L HA 0.460 4.800 4.340 0.000 0.000 0.261 28 L C 0.955 177.820 176.870 -0.009 0.000 1.153 28 L CA -0.550 54.285 54.840 -0.008 0.000 0.808 28 L CB 0.806 42.860 42.059 -0.009 0.000 1.126 28 L HN -0.009 nan 8.230 nan 0.000 0.460 29 K N 2.691 123.088 120.400 -0.006 0.000 2.285 29 K HA 0.391 4.711 4.320 0.000 0.000 0.286 29 K C -0.651 175.947 176.600 -0.004 0.000 1.072 29 K CA -0.378 55.906 56.287 -0.005 0.000 0.913 29 K CB 0.812 33.311 32.500 -0.001 0.000 1.067 29 K HN 0.397 nan 8.250 nan 0.000 0.479 30 L N 3.246 124.464 121.223 -0.008 0.000 2.467 30 L HA 0.011 4.351 4.340 0.000 0.000 0.270 30 L C 0.868 177.741 176.870 0.005 0.000 1.205 30 L CA -0.331 54.503 54.840 -0.010 0.000 0.828 30 L CB -0.027 42.018 42.059 -0.024 0.000 1.101 30 L HN 0.753 nan 8.230 nan 0.000 0.479 31 N N 0.351 119.058 118.700 0.011 0.000 2.566 31 N HA 0.004 4.744 4.740 0.000 0.000 0.299 31 N C 0.632 176.181 175.510 0.064 0.000 1.277 31 N CA -0.446 52.632 53.050 0.046 0.000 0.965 31 N CB 0.034 38.551 38.487 0.051 0.000 1.142 31 N HN 0.561 nan 8.380 nan 0.000 0.596 32 Y N 0.480 120.775 120.300 -0.009 0.000 2.070 32 Y HA -0.006 4.544 4.550 0.000 0.000 0.280 32 Y C -0.905 174.990 175.900 -0.008 0.000 1.148 32 Y CA 2.368 60.463 58.100 -0.008 0.000 1.125 32 Y CB -1.387 37.070 38.460 -0.006 0.000 0.975 32 Y HN 0.494 nan 8.280 nan 0.000 0.492 33 P HA -0.155 nan 4.420 nan 0.000 0.218 33 P C 0.885 178.065 177.300 -0.199 0.000 1.149 33 P CA 2.080 65.009 63.100 -0.285 0.000 0.817 33 P CB -0.054 31.603 31.700 -0.072 0.000 0.785 34 E N 0.095 120.227 120.200 -0.114 0.000 2.077 34 E HA -0.100 4.250 4.350 0.000 0.000 0.193 34 E C 2.327 178.864 176.600 -0.105 0.000 0.989 34 E CA 1.304 57.651 56.400 -0.089 0.000 0.800 34 E CB -0.387 29.281 29.700 -0.053 0.000 0.746 34 E HN 0.216 nan 8.360 nan 0.000 0.452 35 S N 0.370 116.000 115.700 -0.117 0.000 2.356 35 S HA -0.129 4.341 4.470 0.000 0.000 0.223 35 S C 2.216 176.735 174.600 -0.135 0.000 1.032 35 S CA 0.920 59.056 58.200 -0.107 0.000 1.005 35 S CB -0.153 63.000 63.200 -0.079 0.000 0.867 35 S HN 0.055 nan 8.310 nan 0.000 0.449 36 V N 2.041 121.821 119.914 -0.223 0.000 2.343 36 V HA -0.208 3.912 4.120 0.000 0.000 0.247 36 V C 2.638 178.657 176.094 -0.125 0.000 1.051 36 V CA 1.740 63.916 62.300 -0.207 0.000 1.036 36 V CB -1.217 30.396 31.823 -0.351 0.000 0.654 36 V HN 0.538 nan 8.190 nan 0.000 0.451 37 A N -0.384 122.361 122.820 -0.125 0.000 1.902 37 A HA -0.196 4.124 4.320 0.000 0.000 0.217 37 A C 2.176 179.730 177.584 -0.050 0.000 1.181 37 A CA 2.072 54.062 52.037 -0.077 0.000 0.623 37 A CB -0.589 18.362 19.000 -0.081 0.000 0.818 37 A HN 0.438 nan 8.150 nan 0.000 0.443 38 L N -0.048 121.140 121.223 -0.058 0.000 2.017 38 L HA -0.134 4.206 4.340 0.000 0.000 0.208 38 L C 2.323 179.201 176.870 0.013 0.000 1.073 38 L CA 1.855 56.674 54.840 -0.034 0.000 0.745 38 L CB -0.323 41.705 42.059 -0.052 0.000 0.894 38 L HN 0.456 nan 8.230 nan 0.000 0.432 39 I N -1.640 118.925 120.570 -0.009 0.000 2.252 39 I HA -0.262 3.908 4.170 0.000 0.000 0.245 39 I C 2.386 178.573 176.117 0.116 0.000 1.102 39 I CA 1.126 62.442 61.300 0.027 0.000 1.385 39 I CB -0.417 37.565 38.000 -0.029 0.000 1.064 39 I HN 0.184 nan 8.210 nan 0.000 0.414 40 S N 0.956 116.688 115.700 0.054 0.000 2.359 40 S HA -0.198 4.272 4.470 0.000 0.000 0.224 40 S C 2.285 176.932 174.600 0.078 0.000 1.035 40 S CA 1.506 59.740 58.200 0.057 0.000 1.018 40 S CB -0.416 62.794 63.200 0.016 0.000 0.876 40 S HN 0.550 nan 8.310 nan 0.000 0.448 41 A N 0.832 123.697 122.820 0.075 0.000 1.972 41 A HA -0.075 4.245 4.320 0.000 0.000 0.219 41 A C 1.886 179.531 177.584 0.101 0.000 1.169 41 A CA 1.416 53.503 52.037 0.083 0.000 0.635 41 A CB -0.835 18.193 19.000 0.047 0.000 0.810 41 A HN 0.526 nan 8.150 nan 0.000 0.446 42 F N 0.762 120.709 119.950 -0.006 0.000 2.095 42 F HA -0.179 4.348 4.527 0.000 0.000 0.298 42 F C 1.888 177.686 175.800 -0.003 0.000 1.104 42 F CA 1.891 59.889 58.000 -0.002 0.000 1.232 42 F CB -0.251 38.747 39.000 -0.004 0.000 0.987 42 F HN 0.186 nan 8.300 nan 0.000 0.475 43 I N 0.085 120.665 120.570 0.016 0.000 2.226 43 I HA -0.351 3.819 4.170 0.000 0.000 0.245 43 I C 2.468 178.481 176.117 -0.174 0.000 1.100 43 I CA 1.545 62.793 61.300 -0.087 0.000 1.374 43 I CB -0.481 37.571 38.000 0.086 0.000 1.057 43 I HN 0.231 nan 8.210 nan 0.000 0.413 44 M N -0.157 119.378 119.600 -0.109 0.000 2.159 44 M HA -0.189 4.291 4.480 0.000 0.000 0.263 44 M C 2.107 178.285 176.300 -0.203 0.000 1.063 44 M CA 1.520 56.734 55.300 -0.142 0.000 1.110 44 M CB -0.426 32.142 32.600 -0.052 0.000 1.374 44 M HN 0.157 nan 8.290 nan 0.000 0.411 45 E N 0.146 120.235 120.200 -0.185 0.000 2.152 45 E HA -0.048 4.302 4.350 0.000 0.000 0.192 45 E C 2.145 178.579 176.600 -0.277 0.000 0.983 45 E CA 1.220 57.506 56.400 -0.191 0.000 0.818 45 E CB -0.568 29.051 29.700 -0.135 0.000 0.758 45 E HN 0.576 nan 8.360 nan 0.000 0.467 46 G N 1.421 109.987 108.800 -0.390 0.000 2.421 46 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 46 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 46 G C 1.747 176.455 174.900 -0.319 0.000 1.171 46 G CA 1.319 46.198 45.100 -0.369 0.000 0.775 46 G HN 0.398 nan 8.290 nan 0.000 0.543 47 A N 0.648 123.172 122.820 -0.494 0.000 1.933 47 A HA 0.003 4.323 4.320 0.000 0.000 0.218 47 A C 2.332 179.612 177.584 -0.507 0.000 1.175 47 A CA 2.083 53.582 52.037 -0.896 0.000 0.628 47 A CB -0.376 17.705 19.000 -1.531 0.000 0.814 47 A HN 0.317 nan 8.150 nan 0.000 0.444 48 R N 0.515 120.812 120.500 -0.338 0.000 2.120 48 R HA -0.108 4.232 4.340 0.000 0.000 0.234 48 R C 1.044 177.254 176.300 -0.150 0.000 1.123 48 R CA 1.880 57.855 56.100 -0.209 0.000 0.975 48 R CB -0.596 29.608 30.300 -0.161 0.000 0.866 48 R HN 0.450 nan 8.270 nan 0.000 0.446 49 D N -1.136 119.173 120.400 -0.151 0.000 2.269 49 D HA 0.059 4.699 4.640 0.000 0.000 0.208 49 D C 0.900 177.162 176.300 -0.064 0.000 0.963 49 D CA 1.513 55.455 54.000 -0.096 0.000 0.864 49 D CB 0.137 40.878 40.800 -0.097 0.000 0.936 49 D HN 0.494 nan 8.370 nan 0.000 0.505 50 G N 0.640 109.397 108.800 -0.072 0.000 2.148 50 G HA2 -0.242 3.718 3.960 0.000 0.000 0.203 50 G HA3 -0.242 3.718 3.960 0.000 0.000 0.203 50 G C 0.238 175.179 174.900 0.069 0.000 0.993 50 G CA -0.305 44.800 45.100 0.008 0.000 0.661 50 G HN 0.248 nan 8.290 nan 0.000 0.518 51 K N 1.196 121.626 120.400 0.051 0.000 2.319 51 K HA 0.454 4.774 4.320 0.000 0.000 0.265 51 K C 1.254 178.004 176.600 0.250 0.000 1.000 51 K CA 0.452 56.800 56.287 0.102 0.000 0.943 51 K CB 0.712 33.243 32.500 0.052 0.000 0.950 51 K HN 0.502 nan 8.250 nan 0.000 0.485 52 S N 0.128 115.929 115.700 0.170 0.000 2.614 52 S HA 0.059 4.529 4.470 0.000 0.000 0.265 52 S C 1.415 176.080 174.600 0.107 0.000 1.303 52 S CA -0.966 57.303 58.200 0.116 0.000 1.000 52 S CB 1.206 64.430 63.200 0.039 0.000 0.935 52 S HN 0.334 nan 8.310 nan 0.000 0.551 53 V N 1.752 121.601 119.914 -0.109 0.000 2.332 53 V HA -0.192 3.928 4.120 0.000 0.000 0.248 53 V C 2.951 179.049 176.094 0.007 0.000 1.055 53 V CA 2.404 64.634 62.300 -0.116 0.000 1.038 53 V CB -1.743 29.916 31.823 -0.272 0.000 0.651 53 V HN 1.028 nan 8.190 nan 0.000 0.450 54 A N -0.318 122.502 122.820 -0.001 0.000 1.883 54 A HA -0.237 4.083 4.320 0.000 0.000 0.217 54 A C 2.478 180.099 177.584 0.062 0.000 1.186 54 A CA 2.475 54.529 52.037 0.028 0.000 0.624 54 A CB -0.741 18.270 19.000 0.018 0.000 0.822 54 A HN 0.543 nan 8.150 nan 0.000 0.444 55 S N -0.062 115.683 115.700 0.075 0.000 2.355 55 S HA -0.072 4.398 4.470 0.000 0.000 0.222 55 S C 1.821 176.499 174.600 0.129 0.000 1.031 55 S CA 1.442 59.700 58.200 0.097 0.000 0.993 55 S CB -0.482 62.774 63.200 0.092 0.000 0.859 55 S HN 0.496 nan 8.310 nan 0.000 0.453 56 L N 1.001 122.309 121.223 0.141 0.000 2.083 56 L HA -0.072 4.268 4.340 0.000 0.000 0.209 56 L C 2.473 179.440 176.870 0.162 0.000 1.083 56 L CA 1.029 55.972 54.840 0.173 0.000 0.752 56 L CB -0.578 41.589 42.059 0.180 0.000 0.899 56 L HN 0.338 nan 8.230 nan 0.000 0.433 57 M N -0.712 118.958 119.600 0.116 0.000 2.267 57 M HA -0.223 4.257 4.480 0.000 0.000 0.263 57 M C 2.092 178.442 176.300 0.083 0.000 1.063 57 M CA 1.518 56.871 55.300 0.088 0.000 1.090 57 M CB -0.238 32.408 32.600 0.077 0.000 1.392 57 M HN 0.195 nan 8.290 nan 0.000 0.422 58 E N 0.745 121.007 120.200 0.104 0.000 2.079 58 E HA -0.071 4.279 4.350 0.000 0.000 0.191 58 E C 1.598 178.278 176.600 0.133 0.000 0.961 58 E CA 1.116 57.578 56.400 0.104 0.000 0.823 58 E CB -0.042 29.736 29.700 0.131 0.000 0.789 58 E HN 0.396 nan 8.360 nan 0.000 0.459 59 E N -0.103 120.226 120.200 0.215 0.000 2.160 59 E HA -0.153 4.197 4.350 0.000 0.000 0.195 59 E C 1.888 178.588 176.600 0.168 0.000 0.991 59 E CA 0.939 57.514 56.400 0.292 0.000 0.810 59 E CB -0.318 29.622 29.700 0.401 0.000 0.742 59 E HN 0.452 nan 8.360 nan 0.000 0.466 60 G N 0.986 109.889 108.800 0.173 0.000 2.470 60 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 60 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 60 G C 1.372 176.190 174.900 -0.137 0.000 1.121 60 G CA 0.161 45.288 45.100 0.045 0.000 0.766 60 G HN 0.153 nan 8.290 nan 0.000 0.553 61 R N -0.259 120.107 120.500 -0.223 0.000 2.313 61 R HA 0.113 4.453 4.340 0.000 0.000 0.199 61 R C 0.473 176.436 176.300 -0.561 0.000 0.958 61 R CA 0.301 56.172 56.100 -0.382 0.000 1.047 61 R CB 0.094 30.130 30.300 -0.442 0.000 0.955 61 R HN 0.379 nan 8.270 nan 0.000 0.481 62 H N -0.827 118.179 119.070 -0.106 0.000 2.567 62 H HA 0.170 4.726 4.556 0.000 0.000 0.267 62 H C 1.293 176.497 175.328 -0.208 0.000 1.148 62 H CA -0.147 55.830 56.048 -0.119 0.000 1.031 62 H CB 0.800 30.517 29.762 -0.075 0.000 1.691 62 H HN -0.071 nan 8.280 nan 0.000 0.588 63 V N 0.254 120.027 119.914 -0.235 0.000 2.446 63 V HA 0.026 4.146 4.120 0.000 0.000 0.244 63 V C 0.973 176.966 176.094 -0.167 0.000 1.039 63 V CA 1.121 63.225 62.300 -0.327 0.000 1.045 63 V CB 0.314 31.849 31.823 -0.481 0.000 0.681 63 V HN 0.120 nan 8.190 nan 0.000 0.459 64 L N 0.020 121.170 121.223 -0.122 0.000 2.401 64 L HA 0.549 4.889 4.340 0.000 0.000 0.266 64 L C -0.124 176.718 176.870 -0.047 0.000 0.991 64 L CA -0.315 54.481 54.840 -0.073 0.000 0.818 64 L CB 2.382 44.400 42.059 -0.068 0.000 1.321 64 L HN 0.214 nan 8.230 nan 0.000 0.413 65 T N -2.499 112.039 114.554 -0.026 0.000 2.948 65 T HA 0.350 4.700 4.350 0.000 0.000 0.285 65 T C 0.819 175.513 174.700 -0.009 0.000 1.019 65 T CA -0.752 61.342 62.100 -0.011 0.000 1.013 65 T CB 1.850 70.719 68.868 0.001 0.000 1.117 65 T HN 0.639 nan 8.240 nan 0.000 0.533 66 R N 0.553 121.051 120.500 -0.003 0.000 2.159 66 R HA -0.107 4.233 4.340 0.000 0.000 0.237 66 R C 2.020 178.320 176.300 -0.000 0.000 1.131 66 R CA 1.751 57.851 56.100 0.000 0.000 0.982 66 R CB -0.150 30.152 30.300 0.003 0.000 0.868 66 R HN 0.867 nan 8.270 nan 0.000 0.453 67 E N -0.259 119.940 120.200 -0.001 0.000 2.502 67 E HA -0.154 4.196 4.350 0.000 0.000 0.194 67 E C 0.720 177.318 176.600 -0.004 0.000 1.062 67 E CA 0.605 57.004 56.400 -0.002 0.000 0.867 67 E CB 0.229 29.928 29.700 -0.001 0.000 0.888 67 E HN 0.520 nan 8.360 nan 0.000 0.510 68 Q N 0.847 120.643 119.800 -0.008 0.000 2.247 68 Q HA 0.160 4.500 4.340 0.000 0.000 0.211 68 Q C 0.588 176.582 176.000 -0.010 0.000 0.861 68 Q CA 0.021 55.818 55.803 -0.011 0.000 0.949 68 Q CB 1.516 30.244 28.738 -0.018 0.000 1.115 68 Q HN 0.249 nan 8.270 nan 0.000 0.507 69 V N -3.361 116.551 119.914 -0.005 0.000 3.074 69 V HA 0.539 4.659 4.120 0.000 0.000 0.314 69 V C -0.176 175.923 176.094 0.008 0.000 1.117 69 V CA -1.349 60.951 62.300 0.001 0.000 1.014 69 V CB 1.757 33.583 31.823 0.004 0.000 1.057 69 V HN 0.016 nan 8.190 nan 0.000 0.438 70 M N 1.528 121.137 119.600 0.014 0.000 2.232 70 M HA 0.300 4.780 4.480 0.000 0.000 0.321 70 M C 0.480 176.790 176.300 0.017 0.000 1.101 70 M CA 0.223 55.532 55.300 0.016 0.000 1.181 70 M CB 0.244 32.856 32.600 0.021 0.000 1.432 70 M HN 0.937 nan 8.290 nan 0.000 0.457 71 E N 0.312 120.520 120.200 0.012 0.000 2.442 71 E HA 0.110 4.460 4.350 0.000 0.000 0.262 71 E C 0.962 177.570 176.600 0.012 0.000 1.004 71 E CA 0.977 57.383 56.400 0.010 0.000 0.928 71 E CB 0.295 29.998 29.700 0.006 0.000 0.937 71 E HN 0.793 nan 8.360 nan 0.000 0.446 72 G N 2.569 111.376 108.800 0.011 0.000 2.304 72 G HA2 -0.345 3.615 3.960 0.000 0.000 0.252 72 G HA3 -0.345 3.615 3.960 0.000 0.000 0.252 72 G C 0.959 175.872 174.900 0.021 0.000 1.014 72 G CA 0.303 45.408 45.100 0.008 0.000 0.619 72 G HN 0.489 nan 8.290 nan 0.000 0.525 73 V N 2.163 122.100 119.914 0.039 0.000 2.287 73 V HA -0.132 3.988 4.120 0.000 0.000 0.248 73 V C 0.774 176.913 176.094 0.076 0.000 1.053 73 V CA 2.901 65.248 62.300 0.077 0.000 1.027 73 V CB -1.143 30.729 31.823 0.082 0.000 0.646 73 V HN 0.419 nan 8.190 nan 0.000 0.447 74 P HA -0.145 nan 4.420 nan 0.000 0.216 74 P C 1.378 178.701 177.300 0.038 0.000 1.150 74 P CA 1.283 64.404 63.100 0.035 0.000 0.837 74 P CB 0.008 31.720 31.700 0.019 0.000 0.786 75 E N -1.640 118.577 120.200 0.030 0.000 2.285 75 E HA 0.004 4.354 4.350 0.000 0.000 0.194 75 E C 1.766 178.378 176.600 0.020 0.000 0.997 75 E CA 0.860 57.272 56.400 0.020 0.000 0.845 75 E CB -0.675 29.030 29.700 0.007 0.000 0.782 75 E HN 0.281 nan 8.360 nan 0.000 0.491 76 M N -0.259 119.359 119.600 0.031 0.000 2.558 76 M HA 0.112 4.592 4.480 0.000 0.000 0.255 76 M C 0.035 176.400 176.300 0.109 0.000 1.113 76 M CA 0.681 55.984 55.300 0.005 0.000 1.097 76 M CB 0.479 33.042 32.600 -0.062 0.000 1.426 76 M HN -0.058 nan 8.290 nan 0.000 0.488 77 I N 1.540 122.189 120.570 0.131 0.000 2.621 77 I HA 0.162 4.332 4.170 0.000 0.000 0.276 77 I C -1.627 174.534 176.117 0.073 0.000 1.118 77 I CA -1.387 59.994 61.300 0.136 0.000 1.159 77 I CB 0.768 38.839 38.000 0.119 0.000 1.357 77 I HN -0.080 nan 8.210 nan 0.000 0.513 78 P HA -0.066 nan 4.420 nan 0.000 0.223 78 P C -0.481 176.856 177.300 0.061 0.000 1.151 78 P CA 1.227 64.363 63.100 0.060 0.000 0.787 78 P CB -0.031 31.704 31.700 0.059 0.000 0.788 79 D N -2.331 118.089 120.400 0.033 0.000 2.683 79 D HA 0.461 5.101 4.640 0.000 0.000 0.246 79 D C -1.259 175.022 176.300 -0.032 0.000 1.238 79 D CA -0.738 53.244 54.000 -0.030 0.000 0.759 79 D CB 0.298 41.040 40.800 -0.098 0.000 1.349 79 D HN -0.175 nan 8.370 nan 0.000 0.426 80 I N 0.174 120.704 120.570 -0.065 0.000 2.545 80 I HA 0.375 4.545 4.170 0.000 0.000 0.292 80 I C -0.937 175.150 176.117 -0.051 0.000 1.040 80 I CA -0.604 60.672 61.300 -0.040 0.000 1.068 80 I CB 1.985 39.967 38.000 -0.030 0.000 1.251 80 I HN 0.317 nan 8.210 nan 0.000 0.424 81 Q N 4.708 124.492 119.800 -0.026 0.000 2.372 81 Q HA 0.776 5.116 4.340 0.000 0.000 0.273 81 Q C -1.555 174.451 176.000 0.011 0.000 1.078 81 Q CA -0.721 55.073 55.803 -0.015 0.000 0.806 81 Q CB 3.704 32.431 28.738 -0.018 0.000 1.332 81 Q HN 0.425 nan 8.270 nan 0.000 0.435 82 V N 1.291 121.223 119.914 0.030 0.000 3.077 82 V HA 0.381 4.501 4.120 0.000 0.000 0.299 82 V C -1.770 174.365 176.094 0.070 0.000 1.276 82 V CA -0.407 61.918 62.300 0.042 0.000 0.993 82 V CB 2.466 34.313 31.823 0.040 0.000 1.076 82 V HN 0.806 nan 8.190 nan 0.000 0.434 83 E N 3.312 123.552 120.200 0.067 0.000 2.207 83 E HA 0.861 5.211 4.350 0.000 0.000 0.270 83 E C -0.616 176.033 176.600 0.080 0.000 0.927 83 E CA -0.579 55.882 56.400 0.101 0.000 0.799 83 E CB 2.367 32.113 29.700 0.076 0.000 1.172 83 E HN 1.064 nan 8.360 nan 0.000 0.404 84 A N 1.115 124.008 122.820 0.121 0.000 2.609 84 A HA 0.501 4.821 4.320 0.000 0.000 0.291 84 A C -0.864 176.741 177.584 0.036 0.000 1.096 84 A CA -0.759 51.272 52.037 -0.009 0.000 0.684 84 A CB 1.688 20.579 19.000 -0.181 0.000 1.282 84 A HN 0.428 nan 8.150 nan 0.000 0.412 85 T N 2.045 116.571 114.554 -0.047 0.000 2.738 85 T HA 0.456 4.806 4.350 0.000 0.000 0.294 85 T C -0.357 174.310 174.700 -0.055 0.000 0.914 85 T CA 0.704 62.810 62.100 0.011 0.000 1.052 85 T CB -0.998 67.861 68.868 -0.014 0.000 0.897 85 T HN 0.311 nan 8.240 nan 0.000 0.522 86 F N 3.384 123.322 119.950 -0.019 0.000 2.362 86 F HA 0.302 4.829 4.527 0.000 0.000 0.311 86 F C -1.038 174.751 175.800 -0.018 0.000 1.161 86 F CA -2.335 55.653 58.000 -0.020 0.000 1.085 86 F CB 0.341 39.331 39.000 -0.016 0.000 1.311 86 F HN 0.346 nan 8.300 nan 0.000 0.524 87 P HA -0.144 nan 4.420 nan 0.000 0.219 87 P C 0.063 177.413 177.300 0.083 0.000 1.146 87 P CA 1.382 64.536 63.100 0.089 0.000 0.808 87 P CB -0.010 31.734 31.700 0.074 0.000 0.779 88 D N -1.390 119.076 120.400 0.110 0.000 2.587 88 D HA 0.283 4.923 4.640 0.000 0.000 0.233 88 D C 0.894 177.233 176.300 0.064 0.000 1.213 88 D CA -0.226 53.812 54.000 0.062 0.000 0.827 88 D CB -0.507 40.309 40.800 0.027 0.000 1.006 88 D HN 0.116 nan 8.370 nan 0.000 0.490 89 G N 0.074 108.930 108.800 0.093 0.000 2.660 89 G HA2 -0.178 3.782 3.960 0.000 0.000 0.247 89 G HA3 -0.178 3.782 3.960 0.000 0.000 0.247 89 G C -0.465 174.521 174.900 0.144 0.000 1.328 89 G CA -0.493 44.658 45.100 0.085 0.000 0.884 89 G HN 0.249 nan 8.290 nan 0.000 0.531 90 S N 1.432 117.196 115.700 0.108 0.000 2.533 90 S HA 0.527 4.997 4.470 0.000 0.000 0.282 90 S C 0.267 174.932 174.600 0.109 0.000 1.304 90 S CA 0.003 58.286 58.200 0.137 0.000 1.063 90 S CB 0.866 64.113 63.200 0.078 0.000 0.881 90 S HN 0.636 nan 8.310 nan 0.000 0.493 91 K N 1.607 122.110 120.400 0.171 0.000 2.477 91 K HA 0.451 4.771 4.320 0.000 0.000 0.255 91 K C -1.150 175.497 176.600 0.078 0.000 0.952 91 K CA -0.878 55.396 56.287 -0.022 0.000 0.826 91 K CB 1.999 34.222 32.500 -0.461 0.000 1.331 91 K HN 0.451 nan 8.250 nan 0.000 0.437 92 L N 1.259 122.486 121.223 0.007 0.000 2.282 92 L HA 0.440 4.780 4.340 0.000 0.000 0.288 92 L C -1.117 175.768 176.870 0.026 0.000 1.033 92 L CA -0.449 54.414 54.840 0.039 0.000 0.807 92 L CB 1.504 43.572 42.059 0.015 0.000 1.209 92 L HN 0.303 nan 8.230 nan 0.000 0.423 93 V N 4.276 124.233 119.914 0.073 0.000 2.417 93 V HA 0.526 4.646 4.120 0.000 0.000 0.291 93 V C -0.008 176.094 176.094 0.014 0.000 1.024 93 V CA -0.375 61.964 62.300 0.064 0.000 0.861 93 V CB 1.604 33.514 31.823 0.145 0.000 0.985 93 V HN 0.882 nan 8.190 nan 0.000 0.436 94 T N 4.570 119.104 114.554 -0.032 0.000 2.786 94 T HA 0.513 4.863 4.350 0.000 0.000 0.283 94 T C -0.384 174.200 174.700 -0.194 0.000 0.992 94 T CA -0.357 61.659 62.100 -0.139 0.000 0.954 94 T CB 1.464 70.217 68.868 -0.192 0.000 0.934 94 T HN 0.328 nan 8.240 nan 0.000 0.440 95 V N 5.400 125.199 119.914 -0.192 0.000 2.328 95 V HA 0.303 4.423 4.120 0.000 0.000 0.278 95 V C 0.077 176.050 176.094 -0.201 0.000 1.021 95 V CA -0.949 61.275 62.300 -0.128 0.000 0.838 95 V CB 0.488 32.286 31.823 -0.042 0.000 0.999 95 V HN 0.836 nan 8.190 nan 0.000 0.447 96 H N 4.963 124.032 119.070 -0.001 0.000 2.548 96 H HA 0.266 4.822 4.556 0.000 0.000 0.331 96 H C 0.466 175.784 175.328 -0.017 0.000 1.093 96 H CA -0.289 55.757 56.048 -0.003 0.000 1.367 96 H CB 0.812 30.573 29.762 -0.001 0.000 1.455 96 H HN 0.668 nan 8.280 nan 0.000 0.519 97 N N 2.567 121.325 118.700 0.097 0.000 2.669 97 N HA -0.144 4.596 4.740 0.000 0.000 0.266 97 N C -1.686 173.823 175.510 -0.002 0.000 1.024 97 N CA 0.212 53.288 53.050 0.043 0.000 0.766 97 N CB -0.537 37.975 38.487 0.042 0.000 0.898 97 N HN 0.590 nan 8.380 nan 0.000 0.548 98 P HA -0.101 nan 4.420 nan 0.000 0.220 98 P C 0.637 177.893 177.300 -0.074 0.000 1.148 98 P CA 1.128 64.190 63.100 -0.062 0.000 0.803 98 P CB 0.439 32.106 31.700 -0.054 0.000 0.782 99 I N 1.333 121.880 120.570 -0.040 0.000 2.378 99 I HA 0.356 4.526 4.170 0.000 0.000 0.291 99 I C 0.618 176.724 176.117 -0.018 0.000 0.992 99 I CA -1.063 60.218 61.300 -0.032 0.000 1.154 99 I CB 1.447 39.437 38.000 -0.017 0.000 1.315 99 I HN -0.151 nan 8.210 nan 0.000 0.448 100 I N 0.000 120.560 120.570 -0.017 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 100 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494