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 1fwf_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 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 E N 2.294 122.484 120.200 -0.017 0.000 2.252 2 E HA -0.136 4.214 4.350 0.000 0.000 0.218 2 E C -0.967 175.624 176.600 -0.015 0.000 1.253 2 E CA 0.485 56.877 56.400 -0.014 0.000 0.705 2 E CB -1.659 28.034 29.700 -0.012 0.000 1.172 2 E HN 0.483 nan 8.360 nan 0.000 0.369 3 L N 0.935 122.148 121.223 -0.017 0.000 2.462 3 L HA 0.151 4.491 4.340 0.000 0.000 0.272 3 L C 1.421 178.283 176.870 -0.013 0.000 1.166 3 L CA 0.259 55.088 54.840 -0.019 0.000 0.880 3 L CB 0.132 42.178 42.059 -0.022 0.000 1.142 3 L HN 0.281 nan 8.230 nan 0.000 0.473 4 T N 0.321 114.867 114.554 -0.012 0.000 2.816 4 T HA 0.226 4.576 4.350 0.000 0.000 0.282 4 T C -1.803 172.894 174.700 -0.006 0.000 0.993 4 T CA -1.650 60.445 62.100 -0.008 0.000 0.994 4 T CB 1.095 69.959 68.868 -0.006 0.000 1.025 4 T HN 0.312 nan 8.240 nan 0.000 0.529 5 P HA -0.136 nan 4.420 nan 0.000 0.215 5 P C 1.836 179.137 177.300 0.001 0.000 1.153 5 P CA 1.126 64.226 63.100 -0.000 0.000 0.853 5 P CB -0.054 31.647 31.700 0.002 0.000 0.788 6 R N 0.393 120.893 120.500 0.001 0.000 2.096 6 R HA -0.125 4.215 4.340 0.000 0.000 0.235 6 R C 1.736 178.035 176.300 -0.003 0.000 1.127 6 R CA 1.582 57.684 56.100 0.002 0.000 0.968 6 R CB -1.215 29.087 30.300 0.004 0.000 0.861 6 R HN 0.220 nan 8.270 nan 0.000 0.440 7 E N 1.093 121.287 120.200 -0.010 0.000 2.072 7 E HA -0.095 4.255 4.350 0.000 0.000 0.191 7 E C 1.940 178.528 176.600 -0.019 0.000 0.985 7 E CA 1.215 57.602 56.400 -0.021 0.000 0.801 7 E CB 0.095 29.778 29.700 -0.028 0.000 0.750 7 E HN 0.400 nan 8.360 nan 0.000 0.452 8 K N 0.554 120.948 120.400 -0.011 0.000 2.148 8 K HA -0.144 4.176 4.320 0.000 0.000 0.204 8 K C 1.758 178.362 176.600 0.006 0.000 1.050 8 K CA 1.180 57.464 56.287 -0.005 0.000 0.942 8 K CB -0.004 32.494 32.500 -0.002 0.000 0.724 8 K HN 0.014 nan 8.250 nan 0.000 0.446 9 D N 1.075 121.480 120.400 0.008 0.000 2.117 9 D HA -0.120 4.520 4.640 0.000 0.000 0.198 9 D C 1.631 177.945 176.300 0.023 0.000 0.982 9 D CA 1.138 55.147 54.000 0.015 0.000 0.828 9 D CB 0.239 41.046 40.800 0.013 0.000 0.967 9 D HN -0.077 nan 8.370 nan 0.000 0.464 10 K N 0.046 120.456 120.400 0.018 0.000 2.283 10 K HA -0.024 4.296 4.320 0.000 0.000 0.202 10 K C 2.231 178.866 176.600 0.058 0.000 1.048 10 K CA 0.152 56.457 56.287 0.029 0.000 0.948 10 K CB -0.241 32.264 32.500 0.007 0.000 0.742 10 K HN 0.325 nan 8.250 nan 0.000 0.458 11 L N 0.727 121.974 121.223 0.039 0.000 2.131 11 L HA -0.133 4.207 4.340 0.000 0.000 0.210 11 L C 2.422 179.373 176.870 0.134 0.000 1.092 11 L CA 0.581 55.464 54.840 0.071 0.000 0.759 11 L CB -0.302 41.771 42.059 0.024 0.000 0.903 11 L HN 0.132 nan 8.230 nan 0.000 0.435 12 L N -0.643 120.629 121.223 0.082 0.000 2.056 12 L HA -0.227 4.113 4.340 0.000 0.000 0.207 12 L C 2.447 179.358 176.870 0.068 0.000 1.078 12 L CA 1.070 55.950 54.840 0.066 0.000 0.749 12 L CB -0.057 42.025 42.059 0.039 0.000 0.901 12 L HN 0.183 nan 8.230 nan 0.000 0.433 13 L N -0.618 120.649 121.223 0.074 0.000 2.017 13 L HA -0.220 4.120 4.340 0.000 0.000 0.208 13 L C 2.253 179.172 176.870 0.082 0.000 1.073 13 L CA 1.903 56.779 54.840 0.059 0.000 0.745 13 L CB -0.925 41.167 42.059 0.056 0.000 0.894 13 L HN 0.365 nan 8.230 nan 0.000 0.432 14 F N 0.108 120.049 119.950 -0.015 0.000 2.095 14 F HA -0.254 4.273 4.527 0.000 0.000 0.298 14 F C 2.235 178.028 175.800 -0.011 0.000 1.104 14 F CA 2.341 60.333 58.000 -0.014 0.000 1.232 14 F CB -0.765 38.225 39.000 -0.017 0.000 0.987 14 F HN 0.107 nan 8.300 nan 0.000 0.475 15 T N 0.622 115.196 114.554 0.034 0.000 2.821 15 T HA -0.115 4.235 4.350 0.000 0.000 0.267 15 T C 2.220 176.850 174.700 -0.116 0.000 1.046 15 T CA 1.235 63.294 62.100 -0.069 0.000 1.139 15 T CB -0.824 68.080 68.868 0.061 0.000 0.871 15 T HN 0.385 nan 8.240 nan 0.000 0.454 16 A N 1.485 124.265 122.820 -0.068 0.000 1.933 16 A HA 0.169 4.489 4.320 0.000 0.000 0.218 16 A C 2.618 180.138 177.584 -0.107 0.000 1.175 16 A CA 1.720 53.716 52.037 -0.069 0.000 0.628 16 A CB -0.995 17.979 19.000 -0.044 0.000 0.814 16 A HN 0.510 nan 8.150 nan 0.000 0.444 17 A N -0.489 122.243 122.820 -0.147 0.000 2.015 17 A HA 0.067 4.387 4.320 0.000 0.000 0.219 17 A C 2.107 179.564 177.584 -0.211 0.000 1.163 17 A CA 1.192 53.132 52.037 -0.162 0.000 0.646 17 A CB -0.471 18.436 19.000 -0.155 0.000 0.806 17 A HN 0.469 nan 8.150 nan 0.000 0.448 18 L N -0.492 120.547 121.223 -0.306 0.000 2.083 18 L HA -0.160 4.180 4.340 0.000 0.000 0.209 18 L C 2.524 179.306 176.870 -0.147 0.000 1.083 18 L CA 1.080 55.757 54.840 -0.271 0.000 0.752 18 L CB -0.541 41.331 42.059 -0.311 0.000 0.899 18 L HN 0.268 nan 8.230 nan 0.000 0.433 19 V N 0.132 119.975 119.914 -0.119 0.000 2.261 19 V HA -0.316 3.804 4.120 0.000 0.000 0.246 19 V C 2.773 178.826 176.094 -0.067 0.000 1.047 19 V CA 1.925 64.180 62.300 -0.076 0.000 1.015 19 V CB -1.031 30.756 31.823 -0.059 0.000 0.642 19 V HN 0.491 nan 8.190 nan 0.000 0.446 20 A N -0.530 122.246 122.820 -0.075 0.000 1.883 20 A HA -0.298 4.022 4.320 0.000 0.000 0.217 20 A C 2.296 179.844 177.584 -0.059 0.000 1.186 20 A CA 2.110 54.109 52.037 -0.063 0.000 0.624 20 A CB -0.620 18.338 19.000 -0.069 0.000 0.822 20 A HN 0.628 nan 8.150 nan 0.000 0.444 21 E N -0.403 119.754 120.200 -0.071 0.000 2.070 21 E HA -0.252 4.098 4.350 0.000 0.000 0.197 21 E C 2.267 178.839 176.600 -0.047 0.000 1.004 21 E CA 1.438 57.802 56.400 -0.060 0.000 0.805 21 E CB -0.093 29.560 29.700 -0.078 0.000 0.744 21 E HN 0.607 nan 8.360 nan 0.000 0.451 22 R N -0.293 120.178 120.500 -0.050 0.000 2.115 22 R HA -0.038 4.302 4.340 0.000 0.000 0.230 22 R C 2.525 178.807 176.300 -0.029 0.000 1.111 22 R CA 1.182 57.261 56.100 -0.036 0.000 0.976 22 R CB -0.049 30.229 30.300 -0.036 0.000 0.870 22 R HN 0.097 nan 8.270 nan 0.000 0.445 23 R N 0.085 120.567 120.500 -0.031 0.000 2.090 23 R HA -0.071 4.269 4.340 0.000 0.000 0.228 23 R C 2.178 178.465 176.300 -0.022 0.000 1.110 23 R CA 0.837 56.922 56.100 -0.024 0.000 0.973 23 R CB -0.345 29.940 30.300 -0.025 0.000 0.869 23 R HN 0.095 nan 8.270 nan 0.000 0.440 24 L N 0.863 122.070 121.223 -0.027 0.000 2.083 24 L HA -0.058 4.282 4.340 0.000 0.000 0.209 24 L C 2.186 179.044 176.870 -0.020 0.000 1.083 24 L CA 1.785 56.610 54.840 -0.024 0.000 0.752 24 L CB -0.507 41.535 42.059 -0.030 0.000 0.899 24 L HN 0.118 nan 8.230 nan 0.000 0.433 25 A N -0.577 122.231 122.820 -0.020 0.000 1.972 25 A HA -0.176 4.144 4.320 0.000 0.000 0.219 25 A C 2.346 179.922 177.584 -0.012 0.000 1.169 25 A CA 1.468 53.496 52.037 -0.015 0.000 0.635 25 A CB -0.530 18.461 19.000 -0.016 0.000 0.810 25 A HN 0.510 nan 8.150 nan 0.000 0.446 26 R N -1.566 118.926 120.500 -0.013 0.000 2.276 26 R HA 0.109 4.449 4.340 0.000 0.000 0.203 26 R C 1.196 177.490 176.300 -0.009 0.000 1.017 26 R CA 0.647 56.741 56.100 -0.010 0.000 1.010 26 R CB -0.105 30.189 30.300 -0.011 0.000 0.900 26 R HN 0.737 nan 8.270 nan 0.000 0.469 27 G N 0.969 109.763 108.800 -0.010 0.000 2.134 27 G HA2 -0.214 3.746 3.960 0.000 0.000 0.209 27 G HA3 -0.214 3.746 3.960 0.000 0.000 0.209 27 G C 0.001 174.895 174.900 -0.009 0.000 0.993 27 G CA -0.414 44.681 45.100 -0.009 0.000 0.669 27 G HN 0.104 nan 8.290 nan 0.000 0.519 28 L N -0.118 121.099 121.223 -0.010 0.000 2.399 28 L HA 0.463 4.803 4.340 0.000 0.000 0.266 28 L C 0.952 177.817 176.870 -0.009 0.000 1.114 28 L CA -0.594 54.241 54.840 -0.009 0.000 0.804 28 L CB 0.836 42.889 42.059 -0.009 0.000 1.146 28 L HN -0.014 nan 8.230 nan 0.000 0.451 29 K N 2.664 123.061 120.400 -0.006 0.000 2.285 29 K HA 0.384 4.704 4.320 0.000 0.000 0.286 29 K C -0.659 175.939 176.600 -0.003 0.000 1.072 29 K CA -0.361 55.923 56.287 -0.005 0.000 0.913 29 K CB 0.762 33.261 32.500 -0.001 0.000 1.067 29 K HN 0.394 nan 8.250 nan 0.000 0.479 30 L N 3.330 124.548 121.223 -0.008 0.000 2.467 30 L HA 0.007 4.347 4.340 0.000 0.000 0.270 30 L C 0.902 177.776 176.870 0.006 0.000 1.205 30 L CA -0.371 54.464 54.840 -0.009 0.000 0.828 30 L CB -0.029 42.016 42.059 -0.023 0.000 1.101 30 L HN 0.746 nan 8.230 nan 0.000 0.479 31 N N 0.487 119.195 118.700 0.013 0.000 2.566 31 N HA -0.005 4.735 4.740 0.000 0.000 0.299 31 N C 0.656 176.207 175.510 0.069 0.000 1.277 31 N CA -0.356 52.723 53.050 0.049 0.000 0.965 31 N CB -0.015 38.504 38.487 0.053 0.000 1.142 31 N HN 0.561 nan 8.380 nan 0.000 0.596 32 Y N 0.438 120.732 120.300 -0.010 0.000 2.070 32 Y HA 0.018 4.568 4.550 0.000 0.000 0.279 32 Y C -0.909 174.986 175.900 -0.009 0.000 1.134 32 Y CA 2.274 60.369 58.100 -0.009 0.000 1.113 32 Y CB -1.385 37.071 38.460 -0.006 0.000 0.981 32 Y HN 0.472 nan 8.280 nan 0.000 0.487 33 P HA -0.179 nan 4.420 nan 0.000 0.216 33 P C 0.916 178.099 177.300 -0.196 0.000 1.150 33 P CA 2.203 65.144 63.100 -0.263 0.000 0.837 33 P CB -0.072 31.596 31.700 -0.053 0.000 0.786 34 E N 0.064 120.198 120.200 -0.110 0.000 2.077 34 E HA -0.110 4.240 4.350 0.000 0.000 0.193 34 E C 2.340 178.877 176.600 -0.105 0.000 0.989 34 E CA 1.394 57.742 56.400 -0.087 0.000 0.800 34 E CB -0.406 29.263 29.700 -0.052 0.000 0.746 34 E HN 0.223 nan 8.360 nan 0.000 0.452 35 S N 0.341 115.970 115.700 -0.118 0.000 2.356 35 S HA -0.132 4.338 4.470 0.000 0.000 0.223 35 S C 2.220 176.736 174.600 -0.139 0.000 1.032 35 S CA 0.965 59.099 58.200 -0.109 0.000 1.005 35 S CB -0.170 62.981 63.200 -0.082 0.000 0.867 35 S HN 0.057 nan 8.310 nan 0.000 0.449 36 V N 2.089 121.864 119.914 -0.232 0.000 2.295 36 V HA -0.214 3.906 4.120 0.000 0.000 0.246 36 V C 2.650 178.666 176.094 -0.130 0.000 1.049 36 V CA 1.743 63.913 62.300 -0.216 0.000 1.024 36 V CB -1.253 30.352 31.823 -0.364 0.000 0.648 36 V HN 0.538 nan 8.190 nan 0.000 0.447 37 A N -0.292 122.451 122.820 -0.129 0.000 1.877 37 A HA -0.209 4.111 4.320 0.000 0.000 0.216 37 A C 2.183 179.736 177.584 -0.052 0.000 1.186 37 A CA 2.158 54.147 52.037 -0.080 0.000 0.620 37 A CB -0.627 18.322 19.000 -0.085 0.000 0.822 37 A HN 0.438 nan 8.150 nan 0.000 0.443 38 L N 0.002 121.190 121.223 -0.059 0.000 2.012 38 L HA -0.138 4.202 4.340 0.000 0.000 0.210 38 L C 2.320 179.197 176.870 0.012 0.000 1.073 38 L CA 1.881 56.700 54.840 -0.034 0.000 0.748 38 L CB -0.351 41.678 42.059 -0.051 0.000 0.891 38 L HN 0.462 nan 8.230 nan 0.000 0.431 39 I N -1.569 118.995 120.570 -0.009 0.000 2.252 39 I HA -0.264 3.906 4.170 0.000 0.000 0.245 39 I C 2.374 178.557 176.117 0.109 0.000 1.102 39 I CA 1.158 62.475 61.300 0.027 0.000 1.385 39 I CB -0.444 37.539 38.000 -0.027 0.000 1.064 39 I HN 0.193 nan 8.210 nan 0.000 0.414 40 S N 0.960 116.690 115.700 0.050 0.000 2.356 40 S HA -0.181 4.289 4.470 0.000 0.000 0.223 40 S C 2.277 176.923 174.600 0.076 0.000 1.032 40 S CA 1.470 59.702 58.200 0.053 0.000 1.005 40 S CB -0.379 62.829 63.200 0.014 0.000 0.867 40 S HN 0.550 nan 8.310 nan 0.000 0.449 41 A N 0.792 123.658 122.820 0.076 0.000 1.972 41 A HA -0.049 4.271 4.320 0.000 0.000 0.219 41 A C 1.877 179.525 177.584 0.107 0.000 1.169 41 A CA 1.292 53.382 52.037 0.087 0.000 0.635 41 A CB -0.809 18.227 19.000 0.059 0.000 0.810 41 A HN 0.520 nan 8.150 nan 0.000 0.446 42 F N 0.810 120.759 119.950 -0.003 0.000 2.102 42 F HA -0.176 4.351 4.527 0.000 0.000 0.298 42 F C 1.885 177.684 175.800 -0.002 0.000 1.105 42 F CA 1.851 59.852 58.000 0.000 0.000 1.239 42 F CB -0.229 38.770 39.000 -0.002 0.000 0.991 42 F HN 0.188 nan 8.300 nan 0.000 0.474 43 I N 0.036 120.625 120.570 0.031 0.000 2.226 43 I HA -0.355 3.815 4.170 0.000 0.000 0.245 43 I C 2.484 178.500 176.117 -0.168 0.000 1.100 43 I CA 1.556 62.812 61.300 -0.074 0.000 1.374 43 I CB -0.504 37.545 38.000 0.081 0.000 1.057 43 I HN 0.224 nan 8.210 nan 0.000 0.413 44 M N -0.090 119.447 119.600 -0.105 0.000 2.108 44 M HA -0.203 4.277 4.480 0.000 0.000 0.261 44 M C 2.164 178.341 176.300 -0.204 0.000 1.066 44 M CA 1.596 56.812 55.300 -0.140 0.000 1.107 44 M CB -0.482 32.087 32.600 -0.051 0.000 1.356 44 M HN 0.164 nan 8.290 nan 0.000 0.406 45 E N 0.141 120.232 120.200 -0.183 0.000 2.150 45 E HA -0.063 4.287 4.350 0.000 0.000 0.193 45 E C 2.140 178.575 176.600 -0.275 0.000 0.985 45 E CA 1.283 57.569 56.400 -0.190 0.000 0.814 45 E CB -0.595 29.025 29.700 -0.134 0.000 0.752 45 E HN 0.588 nan 8.360 nan 0.000 0.466 46 G N 1.327 109.896 108.800 -0.386 0.000 2.418 46 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 46 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 46 G C 1.740 176.444 174.900 -0.327 0.000 1.158 46 G CA 1.268 46.145 45.100 -0.371 0.000 0.771 46 G HN 0.398 nan 8.290 nan 0.000 0.545 47 A N 0.637 123.155 122.820 -0.503 0.000 1.930 47 A HA 0.028 4.348 4.320 0.000 0.000 0.217 47 A C 2.327 179.601 177.584 -0.518 0.000 1.175 47 A CA 2.032 53.518 52.037 -0.919 0.000 0.627 47 A CB -0.368 17.683 19.000 -1.582 0.000 0.815 47 A HN 0.311 nan 8.150 nan 0.000 0.443 48 R N 0.582 120.875 120.500 -0.345 0.000 2.096 48 R HA -0.116 4.224 4.340 0.000 0.000 0.235 48 R C 1.042 177.250 176.300 -0.154 0.000 1.127 48 R CA 1.925 57.897 56.100 -0.213 0.000 0.968 48 R CB -0.616 29.584 30.300 -0.166 0.000 0.861 48 R HN 0.445 nan 8.270 nan 0.000 0.440 49 D N -1.095 119.212 120.400 -0.154 0.000 2.269 49 D HA 0.055 4.695 4.640 0.000 0.000 0.208 49 D C 0.873 177.133 176.300 -0.067 0.000 0.963 49 D CA 1.504 55.444 54.000 -0.099 0.000 0.864 49 D CB 0.085 40.825 40.800 -0.100 0.000 0.936 49 D HN 0.501 nan 8.370 nan 0.000 0.505 50 G N 0.643 109.397 108.800 -0.076 0.000 2.134 50 G HA2 -0.247 3.713 3.960 0.000 0.000 0.209 50 G HA3 -0.247 3.713 3.960 0.000 0.000 0.209 50 G C 0.239 175.178 174.900 0.064 0.000 0.993 50 G CA -0.287 44.816 45.100 0.005 0.000 0.669 50 G HN 0.249 nan 8.290 nan 0.000 0.519 51 K N 0.982 121.410 120.400 0.047 0.000 2.219 51 K HA 0.479 4.799 4.320 0.000 0.000 0.258 51 K C 1.215 177.962 176.600 0.246 0.000 1.008 51 K CA 0.401 56.747 56.287 0.098 0.000 0.928 51 K CB 0.746 33.275 32.500 0.048 0.000 0.983 51 K HN 0.495 nan 8.250 nan 0.000 0.484 52 S N -0.120 115.682 115.700 0.171 0.000 2.632 52 S HA 0.077 4.547 4.470 0.000 0.000 0.267 52 S C 1.406 176.076 174.600 0.118 0.000 1.276 52 S CA -0.973 57.301 58.200 0.122 0.000 0.998 52 S CB 1.248 64.473 63.200 0.042 0.000 0.953 52 S HN 0.327 nan 8.310 nan 0.000 0.547 53 V N 1.739 121.596 119.914 -0.094 0.000 2.287 53 V HA -0.198 3.922 4.120 0.000 0.000 0.248 53 V C 2.961 179.062 176.094 0.012 0.000 1.053 53 V CA 2.433 64.671 62.300 -0.103 0.000 1.027 53 V CB -1.740 29.923 31.823 -0.266 0.000 0.646 53 V HN 1.030 nan 8.190 nan 0.000 0.447 54 A N -0.381 122.440 122.820 0.002 0.000 1.908 54 A HA -0.235 4.085 4.320 0.000 0.000 0.218 54 A C 2.477 180.100 177.584 0.065 0.000 1.181 54 A CA 2.445 54.500 52.037 0.031 0.000 0.627 54 A CB -0.723 18.288 19.000 0.019 0.000 0.818 54 A HN 0.538 nan 8.150 nan 0.000 0.445 55 S N -0.108 115.637 115.700 0.076 0.000 2.368 55 S HA -0.063 4.407 4.470 0.000 0.000 0.224 55 S C 1.807 176.487 174.600 0.132 0.000 1.029 55 S CA 1.423 59.682 58.200 0.098 0.000 0.988 55 S CB -0.452 62.802 63.200 0.091 0.000 0.838 55 S HN 0.505 nan 8.310 nan 0.000 0.462 56 L N 0.947 122.256 121.223 0.143 0.000 2.141 56 L HA -0.050 4.290 4.340 0.000 0.000 0.209 56 L C 2.443 179.413 176.870 0.166 0.000 1.094 56 L CA 0.961 55.905 54.840 0.175 0.000 0.763 56 L CB -0.561 41.605 42.059 0.178 0.000 0.908 56 L HN 0.341 nan 8.230 nan 0.000 0.437 57 M N -0.681 118.991 119.600 0.121 0.000 2.267 57 M HA -0.218 4.262 4.480 0.000 0.000 0.263 57 M C 2.098 178.453 176.300 0.092 0.000 1.063 57 M CA 1.503 56.859 55.300 0.094 0.000 1.090 57 M CB -0.226 32.422 32.600 0.081 0.000 1.392 57 M HN 0.175 nan 8.290 nan 0.000 0.422 58 E N 0.746 121.015 120.200 0.115 0.000 2.079 58 E HA -0.074 4.276 4.350 0.000 0.000 0.191 58 E C 1.605 178.308 176.600 0.173 0.000 0.961 58 E CA 1.142 57.617 56.400 0.126 0.000 0.823 58 E CB -0.001 29.785 29.700 0.143 0.000 0.789 58 E HN 0.407 nan 8.360 nan 0.000 0.459 59 E N -0.167 120.174 120.200 0.234 0.000 2.160 59 E HA -0.135 4.215 4.350 0.000 0.000 0.195 59 E C 1.905 178.619 176.600 0.191 0.000 0.991 59 E CA 0.912 57.496 56.400 0.307 0.000 0.810 59 E CB -0.295 29.650 29.700 0.409 0.000 0.742 59 E HN 0.434 nan 8.360 nan 0.000 0.466 60 G N 1.070 109.985 108.800 0.192 0.000 2.470 60 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 60 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 60 G C 1.373 176.203 174.900 -0.116 0.000 1.121 60 G CA 0.162 45.302 45.100 0.066 0.000 0.766 60 G HN 0.146 nan 8.290 nan 0.000 0.553 61 R N -0.220 120.157 120.500 -0.205 0.000 2.320 61 R HA 0.132 4.472 4.340 0.000 0.000 0.211 61 R C 0.400 176.342 176.300 -0.597 0.000 0.931 61 R CA 0.220 56.090 56.100 -0.384 0.000 1.071 61 R CB 0.115 30.154 30.300 -0.435 0.000 1.025 61 R HN 0.385 nan 8.270 nan 0.000 0.495 62 H N -0.857 118.153 119.070 -0.100 0.000 2.649 62 H HA 0.165 4.721 4.556 0.000 0.000 0.258 62 H C 1.230 176.438 175.328 -0.200 0.000 1.165 62 H CA -0.118 55.862 56.048 -0.114 0.000 1.006 62 H CB 0.842 30.561 29.762 -0.072 0.000 1.743 62 H HN -0.069 nan 8.280 nan 0.000 0.609 63 V N 0.253 120.032 119.914 -0.225 0.000 2.446 63 V HA 0.038 4.158 4.120 0.000 0.000 0.244 63 V C 0.980 176.975 176.094 -0.165 0.000 1.039 63 V CA 1.101 63.212 62.300 -0.316 0.000 1.045 63 V CB 0.352 31.896 31.823 -0.464 0.000 0.681 63 V HN 0.123 nan 8.190 nan 0.000 0.459 64 L N 0.000 121.151 121.223 -0.121 0.000 2.388 64 L HA 0.563 4.903 4.340 0.000 0.000 0.264 64 L C -0.156 176.684 176.870 -0.050 0.000 0.998 64 L CA -0.307 54.488 54.840 -0.075 0.000 0.817 64 L CB 2.438 44.455 42.059 -0.070 0.000 1.338 64 L HN 0.221 nan 8.230 nan 0.000 0.414 65 T N -2.568 111.969 114.554 -0.029 0.000 2.949 65 T HA 0.353 4.703 4.350 0.000 0.000 0.287 65 T C 0.802 175.495 174.700 -0.011 0.000 1.034 65 T CA -0.766 61.326 62.100 -0.014 0.000 1.018 65 T CB 1.897 70.764 68.868 -0.001 0.000 1.135 65 T HN 0.642 nan 8.240 nan 0.000 0.532 66 R N 0.600 121.097 120.500 -0.005 0.000 2.159 66 R HA -0.123 4.217 4.340 0.000 0.000 0.237 66 R C 2.037 178.336 176.300 -0.001 0.000 1.131 66 R CA 1.907 58.006 56.100 -0.001 0.000 0.982 66 R CB -0.176 30.125 30.300 0.002 0.000 0.868 66 R HN 0.870 nan 8.270 nan 0.000 0.453 67 E N -0.233 119.966 120.200 -0.002 0.000 2.481 67 E HA -0.159 4.191 4.350 0.000 0.000 0.195 67 E C 0.732 177.329 176.600 -0.005 0.000 1.047 67 E CA 0.642 57.041 56.400 -0.002 0.000 0.867 67 E CB 0.195 29.894 29.700 -0.001 0.000 0.858 67 E HN 0.537 nan 8.360 nan 0.000 0.513 68 Q N 0.944 120.739 119.800 -0.008 0.000 2.282 68 Q HA 0.163 4.503 4.340 0.000 0.000 0.206 68 Q C 0.548 176.541 176.000 -0.011 0.000 0.878 68 Q CA 0.001 55.797 55.803 -0.012 0.000 0.944 68 Q CB 1.444 30.170 28.738 -0.019 0.000 1.100 68 Q HN 0.244 nan 8.270 nan 0.000 0.509 69 V N -3.444 116.467 119.914 -0.005 0.000 3.074 69 V HA 0.536 4.656 4.120 0.000 0.000 0.314 69 V C -0.159 175.940 176.094 0.008 0.000 1.117 69 V CA -1.368 60.932 62.300 0.001 0.000 1.014 69 V CB 1.757 33.582 31.823 0.004 0.000 1.057 69 V HN 0.019 nan 8.190 nan 0.000 0.438 70 M N 1.533 121.142 119.600 0.015 0.000 2.232 70 M HA 0.296 4.776 4.480 0.000 0.000 0.321 70 M C 0.477 176.787 176.300 0.017 0.000 1.101 70 M CA 0.219 55.529 55.300 0.016 0.000 1.181 70 M CB 0.232 32.845 32.600 0.021 0.000 1.432 70 M HN 0.942 nan 8.290 nan 0.000 0.457 71 E N 0.323 120.530 120.200 0.012 0.000 2.414 71 E HA 0.120 4.471 4.350 0.000 0.000 0.263 71 E C 0.948 177.555 176.600 0.012 0.000 1.000 71 E CA 0.957 57.362 56.400 0.010 0.000 0.914 71 E CB 0.292 29.995 29.700 0.005 0.000 0.948 71 E HN 0.798 nan 8.360 nan 0.000 0.444 72 G N 2.588 111.394 108.800 0.011 0.000 2.253 72 G HA2 -0.337 3.623 3.960 0.000 0.000 0.251 72 G HA3 -0.337 3.623 3.960 0.000 0.000 0.251 72 G C 0.936 175.848 174.900 0.021 0.000 0.998 72 G CA 0.282 45.387 45.100 0.008 0.000 0.621 72 G HN 0.488 nan 8.290 nan 0.000 0.524 73 V N 2.020 121.957 119.914 0.039 0.000 2.295 73 V HA -0.125 3.995 4.120 0.000 0.000 0.246 73 V C 0.777 176.916 176.094 0.076 0.000 1.049 73 V CA 2.864 65.210 62.300 0.078 0.000 1.024 73 V CB -1.105 30.767 31.823 0.082 0.000 0.648 73 V HN 0.410 nan 8.190 nan 0.000 0.447 74 P HA -0.138 nan 4.420 nan 0.000 0.216 74 P C 1.365 178.688 177.300 0.039 0.000 1.150 74 P CA 1.255 64.376 63.100 0.035 0.000 0.837 74 P CB 0.002 31.713 31.700 0.018 0.000 0.786 75 E N -1.686 118.532 120.200 0.030 0.000 2.358 75 E HA 0.008 4.358 4.350 0.000 0.000 0.195 75 E C 1.736 178.350 176.600 0.023 0.000 1.010 75 E CA 0.820 57.233 56.400 0.022 0.000 0.856 75 E CB -0.672 29.034 29.700 0.009 0.000 0.795 75 E HN 0.286 nan 8.360 nan 0.000 0.504 76 M N -0.303 119.318 119.600 0.035 0.000 2.558 76 M HA 0.127 4.607 4.480 0.000 0.000 0.255 76 M C 0.045 176.417 176.300 0.119 0.000 1.113 76 M CA 0.654 55.963 55.300 0.016 0.000 1.097 76 M CB 0.543 33.115 32.600 -0.046 0.000 1.426 76 M HN -0.056 nan 8.290 nan 0.000 0.488 77 I N 1.505 122.156 120.570 0.134 0.000 2.697 77 I HA 0.160 4.330 4.170 0.000 0.000 0.279 77 I C -1.625 174.536 176.117 0.072 0.000 1.171 77 I CA -1.363 60.018 61.300 0.135 0.000 1.135 77 I CB 0.810 38.880 38.000 0.117 0.000 1.445 77 I HN -0.077 nan 8.210 nan 0.000 0.541 78 P HA -0.083 nan 4.420 nan 0.000 0.220 78 P C -0.446 176.891 177.300 0.061 0.000 1.148 78 P CA 1.301 64.437 63.100 0.061 0.000 0.803 78 P CB -0.023 31.714 31.700 0.061 0.000 0.782 79 D N -2.306 118.113 120.400 0.031 0.000 2.694 79 D HA 0.500 5.140 4.640 0.000 0.000 0.260 79 D C -1.228 175.050 176.300 -0.036 0.000 1.250 79 D CA -0.757 53.223 54.000 -0.033 0.000 0.763 79 D CB 0.404 41.141 40.800 -0.105 0.000 1.311 79 D HN -0.170 nan 8.370 nan 0.000 0.420 80 I N 0.189 120.718 120.570 -0.069 0.000 2.533 80 I HA 0.343 4.513 4.170 0.000 0.000 0.290 80 I C -1.015 175.071 176.117 -0.052 0.000 1.056 80 I CA -0.576 60.698 61.300 -0.043 0.000 1.057 80 I CB 1.977 39.958 38.000 -0.032 0.000 1.240 80 I HN 0.316 nan 8.210 nan 0.000 0.423 81 Q N 4.827 124.610 119.800 -0.028 0.000 2.375 81 Q HA 0.800 5.140 4.340 0.000 0.000 0.271 81 Q C -1.488 174.517 176.000 0.009 0.000 1.074 81 Q CA -0.769 55.024 55.803 -0.017 0.000 0.808 81 Q CB 3.709 32.436 28.738 -0.020 0.000 1.327 81 Q HN 0.419 nan 8.270 nan 0.000 0.441 82 V N 1.144 121.075 119.914 0.028 0.000 3.077 82 V HA 0.375 4.495 4.120 0.000 0.000 0.299 82 V C -1.769 174.366 176.094 0.069 0.000 1.276 82 V CA -0.426 61.898 62.300 0.041 0.000 0.993 82 V CB 2.502 34.349 31.823 0.039 0.000 1.076 82 V HN 0.811 nan 8.190 nan 0.000 0.434 83 E N 3.174 123.414 120.200 0.066 0.000 2.227 83 E HA 0.861 5.211 4.350 0.000 0.000 0.268 83 E C -0.645 176.002 176.600 0.078 0.000 0.907 83 E CA -0.589 55.871 56.400 0.100 0.000 0.786 83 E CB 2.392 32.137 29.700 0.074 0.000 1.191 83 E HN 1.058 nan 8.360 nan 0.000 0.411 84 A N 1.092 123.981 122.820 0.113 0.000 2.602 84 A HA 0.517 4.837 4.320 0.000 0.000 0.290 84 A C -0.907 176.697 177.584 0.034 0.000 1.114 84 A CA -0.760 51.270 52.037 -0.011 0.000 0.683 84 A CB 1.694 20.588 19.000 -0.177 0.000 1.281 84 A HN 0.423 nan 8.150 nan 0.000 0.416 85 T N 1.962 116.487 114.554 -0.048 0.000 2.739 85 T HA 0.473 4.823 4.350 0.000 0.000 0.298 85 T C -0.388 174.281 174.700 -0.052 0.000 0.929 85 T CA 0.632 62.739 62.100 0.011 0.000 1.014 85 T CB -0.938 67.922 68.868 -0.012 0.000 0.914 85 T HN 0.312 nan 8.240 nan 0.000 0.509 86 F N 3.316 123.254 119.950 -0.020 0.000 2.362 86 F HA 0.303 4.830 4.527 0.000 0.000 0.311 86 F C -1.036 174.753 175.800 -0.018 0.000 1.161 86 F CA -2.315 55.672 58.000 -0.021 0.000 1.085 86 F CB 0.371 39.361 39.000 -0.017 0.000 1.311 86 F HN 0.351 nan 8.300 nan 0.000 0.524 87 P HA -0.150 nan 4.420 nan 0.000 0.219 87 P C 0.092 177.443 177.300 0.085 0.000 1.146 87 P CA 1.402 64.556 63.100 0.091 0.000 0.808 87 P CB -0.016 31.730 31.700 0.076 0.000 0.779 88 D N -1.400 119.066 120.400 0.110 0.000 2.587 88 D HA 0.286 4.926 4.640 0.000 0.000 0.233 88 D C 0.909 177.247 176.300 0.063 0.000 1.213 88 D CA -0.200 53.837 54.000 0.061 0.000 0.827 88 D CB -0.533 40.282 40.800 0.026 0.000 1.006 88 D HN 0.128 nan 8.370 nan 0.000 0.490 89 G N -0.020 108.836 108.800 0.094 0.000 2.660 89 G HA2 -0.164 3.796 3.960 0.000 0.000 0.247 89 G HA3 -0.164 3.796 3.960 0.000 0.000 0.247 89 G C -0.486 174.501 174.900 0.144 0.000 1.328 89 G CA -0.505 44.646 45.100 0.086 0.000 0.884 89 G HN 0.245 nan 8.290 nan 0.000 0.531 90 S N 1.397 117.161 115.700 0.107 0.000 2.533 90 S HA 0.538 5.008 4.470 0.000 0.000 0.282 90 S C 0.223 174.889 174.600 0.110 0.000 1.304 90 S CA -0.028 58.253 58.200 0.136 0.000 1.063 90 S CB 0.947 64.193 63.200 0.077 0.000 0.881 90 S HN 0.641 nan 8.310 nan 0.000 0.493 91 K N 1.622 122.125 120.400 0.173 0.000 2.508 91 K HA 0.434 4.754 4.320 0.000 0.000 0.260 91 K C -1.159 175.491 176.600 0.084 0.000 0.949 91 K CA -0.864 55.416 56.287 -0.012 0.000 0.834 91 K CB 2.064 34.297 32.500 -0.444 0.000 1.365 91 K HN 0.454 nan 8.250 nan 0.000 0.437 92 L N 1.544 122.774 121.223 0.011 0.000 2.289 92 L HA 0.429 4.769 4.340 0.000 0.000 0.285 92 L C -1.072 175.815 176.870 0.028 0.000 1.049 92 L CA -0.408 54.456 54.840 0.040 0.000 0.804 92 L CB 1.434 43.502 42.059 0.015 0.000 1.195 92 L HN 0.313 nan 8.230 nan 0.000 0.428 93 V N 4.152 124.110 119.914 0.073 0.000 2.417 93 V HA 0.538 4.658 4.120 0.000 0.000 0.291 93 V C -0.027 176.075 176.094 0.013 0.000 1.024 93 V CA -0.421 61.918 62.300 0.065 0.000 0.861 93 V CB 1.640 33.550 31.823 0.145 0.000 0.985 93 V HN 0.873 nan 8.190 nan 0.000 0.436 94 T N 4.368 118.903 114.554 -0.032 0.000 2.786 94 T HA 0.496 4.846 4.350 0.000 0.000 0.283 94 T C -0.375 174.214 174.700 -0.186 0.000 0.992 94 T CA -0.363 61.652 62.100 -0.141 0.000 0.954 94 T CB 1.440 70.186 68.868 -0.203 0.000 0.934 94 T HN 0.342 nan 8.240 nan 0.000 0.440 95 V N 5.360 125.168 119.914 -0.178 0.000 2.328 95 V HA 0.287 4.407 4.120 0.000 0.000 0.278 95 V C 0.179 176.166 176.094 -0.179 0.000 1.021 95 V CA -0.946 61.287 62.300 -0.111 0.000 0.838 95 V CB 0.265 32.067 31.823 -0.035 0.000 0.999 95 V HN 0.829 nan 8.190 nan 0.000 0.447 96 H N 4.932 124.003 119.070 0.001 0.000 2.610 96 H HA 0.238 4.794 4.556 0.000 0.000 0.336 96 H C 0.545 175.863 175.328 -0.016 0.000 1.087 96 H CA -0.204 55.843 56.048 -0.002 0.000 1.405 96 H CB 0.756 30.518 29.762 -0.000 0.000 1.460 96 H HN 0.663 nan 8.280 nan 0.000 0.538 97 N N 2.760 121.519 118.700 0.099 0.000 2.678 97 N HA -0.148 4.592 4.740 0.000 0.000 0.268 97 N C -1.660 173.848 175.510 -0.004 0.000 1.010 97 N CA 0.215 53.291 53.050 0.043 0.000 0.784 97 N CB -0.505 38.007 38.487 0.041 0.000 0.905 97 N HN 0.591 nan 8.380 nan 0.000 0.552 98 P HA -0.108 nan 4.420 nan 0.000 0.219 98 P C 0.615 177.867 177.300 -0.079 0.000 1.146 98 P CA 1.148 64.210 63.100 -0.064 0.000 0.808 98 P CB 0.428 32.095 31.700 -0.054 0.000 0.779 99 I N 1.307 121.850 120.570 -0.044 0.000 2.362 99 I HA 0.352 4.522 4.170 0.000 0.000 0.289 99 I C 0.620 176.723 176.117 -0.023 0.000 0.994 99 I CA -1.075 60.203 61.300 -0.038 0.000 1.158 99 I CB 1.461 39.449 38.000 -0.020 0.000 1.315 99 I HN -0.158 nan 8.210 nan 0.000 0.451 100 I N 0.000 120.556 120.570 -0.024 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 100 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494