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 1krb_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 -0.023 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.026 0.000 1.302 2 E N 2.148 122.338 120.200 -0.017 0.000 2.252 2 E HA -0.137 4.213 4.350 0.000 0.000 0.218 2 E C -1.050 175.540 176.600 -0.016 0.000 1.253 2 E CA 0.446 56.837 56.400 -0.014 0.000 0.705 2 E CB -1.649 28.043 29.700 -0.013 0.000 1.172 2 E HN 0.455 nan 8.360 nan 0.000 0.369 3 L N 1.114 122.326 121.223 -0.018 0.000 2.418 3 L HA 0.151 4.491 4.340 0.000 0.000 0.274 3 L C 1.406 178.267 176.870 -0.014 0.000 1.135 3 L CA 0.276 55.104 54.840 -0.020 0.000 0.870 3 L CB 0.140 42.184 42.059 -0.024 0.000 1.154 3 L HN 0.296 nan 8.230 nan 0.000 0.462 4 T N 0.496 115.042 114.554 -0.014 0.000 2.788 4 T HA 0.212 4.562 4.350 0.000 0.000 0.287 4 T C -1.784 172.912 174.700 -0.008 0.000 1.007 4 T CA -1.616 60.479 62.100 -0.009 0.000 1.005 4 T CB 1.056 69.920 68.868 -0.008 0.000 1.012 4 T HN 0.311 nan 8.240 nan 0.000 0.530 5 P HA -0.117 nan 4.420 nan 0.000 0.216 5 P C 1.790 179.089 177.300 -0.001 0.000 1.150 5 P CA 1.057 64.156 63.100 -0.001 0.000 0.837 5 P CB -0.043 31.658 31.700 0.001 0.000 0.786 6 R N 0.334 120.833 120.500 -0.001 0.000 2.115 6 R HA -0.098 4.242 4.340 0.000 0.000 0.230 6 R C 1.692 177.989 176.300 -0.006 0.000 1.111 6 R CA 1.502 57.602 56.100 -0.000 0.000 0.976 6 R CB -1.150 29.151 30.300 0.002 0.000 0.870 6 R HN 0.219 nan 8.270 nan 0.000 0.445 7 E N 1.128 121.321 120.200 -0.013 0.000 2.107 7 E HA -0.071 4.279 4.350 0.000 0.000 0.191 7 E C 1.883 178.469 176.600 -0.023 0.000 0.982 7 E CA 1.010 57.395 56.400 -0.025 0.000 0.809 7 E CB 0.099 29.779 29.700 -0.033 0.000 0.756 7 E HN 0.381 nan 8.360 nan 0.000 0.459 8 K N 0.641 121.033 120.400 -0.014 0.000 2.148 8 K HA -0.144 4.176 4.320 0.000 0.000 0.204 8 K C 1.693 178.295 176.600 0.004 0.000 1.050 8 K CA 1.152 57.434 56.287 -0.008 0.000 0.942 8 K CB 0.013 32.511 32.500 -0.004 0.000 0.724 8 K HN 0.016 nan 8.250 nan 0.000 0.446 9 D N 1.069 121.472 120.400 0.005 0.000 2.117 9 D HA -0.115 4.525 4.640 0.000 0.000 0.198 9 D C 1.621 177.933 176.300 0.021 0.000 0.982 9 D CA 1.130 55.138 54.000 0.013 0.000 0.828 9 D CB 0.228 41.035 40.800 0.011 0.000 0.967 9 D HN -0.098 nan 8.370 nan 0.000 0.464 10 K N 0.152 120.561 120.400 0.014 0.000 2.280 10 K HA -0.050 4.270 4.320 0.000 0.000 0.202 10 K C 2.209 178.839 176.600 0.050 0.000 1.047 10 K CA 0.194 56.495 56.287 0.023 0.000 0.942 10 K CB -0.318 32.182 32.500 -0.001 0.000 0.739 10 K HN 0.332 nan 8.250 nan 0.000 0.457 11 L N 0.521 121.763 121.223 0.033 0.000 2.201 11 L HA -0.106 4.234 4.340 0.000 0.000 0.212 11 L C 2.373 179.321 176.870 0.129 0.000 1.105 11 L CA 0.493 55.371 54.840 0.065 0.000 0.775 11 L CB -0.246 41.825 42.059 0.020 0.000 0.913 11 L HN 0.123 nan 8.230 nan 0.000 0.440 12 L N -0.714 120.557 121.223 0.079 0.000 2.072 12 L HA -0.216 4.124 4.340 0.000 0.000 0.205 12 L C 2.426 179.338 176.870 0.069 0.000 1.079 12 L CA 0.923 55.802 54.840 0.065 0.000 0.752 12 L CB -0.004 42.078 42.059 0.038 0.000 0.906 12 L HN 0.194 nan 8.230 nan 0.000 0.436 13 L N -0.650 120.618 121.223 0.075 0.000 2.017 13 L HA -0.235 4.105 4.340 0.000 0.000 0.208 13 L C 2.265 179.190 176.870 0.093 0.000 1.073 13 L CA 1.925 56.803 54.840 0.063 0.000 0.745 13 L CB -0.899 41.194 42.059 0.057 0.000 0.894 13 L HN 0.329 nan 8.230 nan 0.000 0.432 14 F N 0.083 120.024 119.950 -0.015 0.000 2.091 14 F HA -0.268 4.259 4.527 0.000 0.000 0.299 14 F C 2.210 178.003 175.800 -0.011 0.000 1.103 14 F CA 2.372 60.364 58.000 -0.014 0.000 1.228 14 F CB -0.752 38.238 39.000 -0.017 0.000 0.984 14 F HN 0.118 nan 8.300 nan 0.000 0.477 15 T N 0.605 115.189 114.554 0.051 0.000 2.777 15 T HA -0.110 4.240 4.350 0.000 0.000 0.266 15 T C 2.232 176.865 174.700 -0.113 0.000 1.040 15 T CA 1.276 63.335 62.100 -0.069 0.000 1.141 15 T CB -0.846 68.056 68.868 0.057 0.000 0.868 15 T HN 0.385 nan 8.240 nan 0.000 0.444 16 A N 1.494 124.278 122.820 -0.060 0.000 1.940 16 A HA 0.129 4.449 4.320 0.000 0.000 0.219 16 A C 2.617 180.141 177.584 -0.100 0.000 1.176 16 A CA 1.796 53.795 52.037 -0.063 0.000 0.631 16 A CB -1.012 17.964 19.000 -0.040 0.000 0.814 16 A HN 0.513 nan 8.150 nan 0.000 0.446 17 A N -0.372 122.369 122.820 -0.132 0.000 1.969 17 A HA 0.027 4.347 4.320 0.000 0.000 0.218 17 A C 2.129 179.595 177.584 -0.197 0.000 1.169 17 A CA 1.278 53.226 52.037 -0.148 0.000 0.635 17 A CB -0.511 18.405 19.000 -0.139 0.000 0.810 17 A HN 0.472 nan 8.150 nan 0.000 0.445 18 L N -0.357 120.688 121.223 -0.295 0.000 2.042 18 L HA -0.193 4.147 4.340 0.000 0.000 0.210 18 L C 2.556 179.337 176.870 -0.147 0.000 1.076 18 L CA 1.337 56.017 54.840 -0.267 0.000 0.749 18 L CB -0.647 41.224 42.059 -0.312 0.000 0.893 18 L HN 0.279 nan 8.230 nan 0.000 0.432 19 V N 0.076 119.919 119.914 -0.118 0.000 2.287 19 V HA -0.322 3.798 4.120 0.000 0.000 0.248 19 V C 2.756 178.810 176.094 -0.067 0.000 1.053 19 V CA 1.947 64.202 62.300 -0.076 0.000 1.027 19 V CB -1.094 30.693 31.823 -0.059 0.000 0.646 19 V HN 0.499 nan 8.190 nan 0.000 0.447 20 A N -0.388 122.388 122.820 -0.073 0.000 1.902 20 A HA -0.272 4.048 4.320 0.000 0.000 0.217 20 A C 2.316 179.865 177.584 -0.058 0.000 1.181 20 A CA 1.941 53.941 52.037 -0.062 0.000 0.623 20 A CB -0.580 18.380 19.000 -0.067 0.000 0.818 20 A HN 0.636 nan 8.150 nan 0.000 0.443 21 E N -0.291 119.867 120.200 -0.070 0.000 2.085 21 E HA -0.254 4.096 4.350 0.000 0.000 0.194 21 E C 2.221 178.792 176.600 -0.048 0.000 0.994 21 E CA 1.409 57.773 56.400 -0.060 0.000 0.801 21 E CB -0.102 29.552 29.700 -0.078 0.000 0.743 21 E HN 0.597 nan 8.360 nan 0.000 0.453 22 R N -0.300 120.169 120.500 -0.051 0.000 2.115 22 R HA -0.007 4.333 4.340 0.000 0.000 0.226 22 R C 2.562 178.844 176.300 -0.030 0.000 1.100 22 R CA 1.216 57.293 56.100 -0.039 0.000 0.980 22 R CB -0.003 30.273 30.300 -0.040 0.000 0.875 22 R HN 0.116 nan 8.270 nan 0.000 0.445 23 R N 0.024 120.505 120.500 -0.032 0.000 2.090 23 R HA -0.069 4.271 4.340 0.000 0.000 0.228 23 R C 2.169 178.455 176.300 -0.023 0.000 1.110 23 R CA 0.829 56.914 56.100 -0.025 0.000 0.973 23 R CB -0.388 29.897 30.300 -0.024 0.000 0.869 23 R HN 0.100 nan 8.270 nan 0.000 0.440 24 L N 1.084 122.291 121.223 -0.027 0.000 2.083 24 L HA -0.081 4.259 4.340 0.000 0.000 0.209 24 L C 2.240 179.097 176.870 -0.021 0.000 1.083 24 L CA 1.830 56.655 54.840 -0.025 0.000 0.752 24 L CB -0.563 41.478 42.059 -0.031 0.000 0.899 24 L HN 0.125 nan 8.230 nan 0.000 0.433 25 A N -0.585 122.223 122.820 -0.021 0.000 1.972 25 A HA -0.197 4.123 4.320 0.000 0.000 0.219 25 A C 2.370 179.946 177.584 -0.014 0.000 1.169 25 A CA 1.578 53.605 52.037 -0.017 0.000 0.635 25 A CB -0.555 18.434 19.000 -0.018 0.000 0.810 25 A HN 0.510 nan 8.150 nan 0.000 0.446 26 R N -1.525 118.966 120.500 -0.014 0.000 2.276 26 R HA 0.088 4.428 4.340 0.000 0.000 0.203 26 R C 1.172 177.466 176.300 -0.010 0.000 1.017 26 R CA 0.637 56.730 56.100 -0.012 0.000 1.010 26 R CB -0.174 30.119 30.300 -0.012 0.000 0.900 26 R HN 0.757 nan 8.270 nan 0.000 0.469 27 G N 1.063 109.856 108.800 -0.012 0.000 2.140 27 G HA2 -0.225 3.735 3.960 0.000 0.000 0.211 27 G HA3 -0.225 3.735 3.960 0.000 0.000 0.211 27 G C -0.063 174.831 174.900 -0.009 0.000 1.013 27 G CA -0.379 44.715 45.100 -0.010 0.000 0.705 27 G HN 0.127 nan 8.290 nan 0.000 0.508 28 L N -0.082 121.135 121.223 -0.011 0.000 2.375 28 L HA 0.443 4.783 4.340 0.000 0.000 0.271 28 L C 0.938 177.803 176.870 -0.009 0.000 1.107 28 L CA -0.672 54.163 54.840 -0.009 0.000 0.806 28 L CB 0.997 43.050 42.059 -0.009 0.000 1.146 28 L HN 0.016 nan 8.230 nan 0.000 0.447 29 K N 3.462 123.858 120.400 -0.005 0.000 2.316 29 K HA 0.336 4.656 4.320 0.000 0.000 0.289 29 K C -0.568 176.030 176.600 -0.003 0.000 1.070 29 K CA -0.296 55.989 56.287 -0.004 0.000 0.928 29 K CB 0.597 33.097 32.500 0.000 0.000 1.039 29 K HN 0.409 nan 8.250 nan 0.000 0.480 30 L N 3.294 124.513 121.223 -0.007 0.000 2.483 30 L HA -0.031 4.309 4.340 0.000 0.000 0.275 30 L C 0.907 177.781 176.870 0.007 0.000 1.220 30 L CA -0.223 54.612 54.840 -0.009 0.000 0.833 30 L CB -0.093 41.953 42.059 -0.023 0.000 1.102 30 L HN 0.757 nan 8.230 nan 0.000 0.490 31 N N 0.456 119.163 118.700 0.012 0.000 2.566 31 N HA 0.006 4.746 4.740 0.000 0.000 0.299 31 N C 0.622 176.171 175.510 0.065 0.000 1.277 31 N CA -0.450 52.628 53.050 0.048 0.000 0.965 31 N CB 0.028 38.547 38.487 0.053 0.000 1.142 31 N HN 0.555 nan 8.380 nan 0.000 0.596 32 Y N 0.473 120.768 120.300 -0.007 0.000 2.070 32 Y HA 0.005 4.555 4.550 0.000 0.000 0.280 32 Y C -0.905 174.992 175.900 -0.006 0.000 1.148 32 Y CA 2.312 60.408 58.100 -0.006 0.000 1.125 32 Y CB -1.390 37.068 38.460 -0.004 0.000 0.975 32 Y HN 0.487 nan 8.280 nan 0.000 0.492 33 P HA -0.146 nan 4.420 nan 0.000 0.218 33 P C 0.825 178.007 177.300 -0.197 0.000 1.149 33 P CA 2.001 64.936 63.100 -0.275 0.000 0.817 33 P CB -0.029 31.635 31.700 -0.060 0.000 0.785 34 E N 0.019 120.150 120.200 -0.116 0.000 2.072 34 E HA -0.080 4.270 4.350 0.000 0.000 0.191 34 E C 2.313 178.850 176.600 -0.105 0.000 0.985 34 E CA 1.140 57.486 56.400 -0.089 0.000 0.801 34 E CB -0.333 29.336 29.700 -0.053 0.000 0.750 34 E HN 0.205 nan 8.360 nan 0.000 0.452 35 S N 0.469 116.098 115.700 -0.117 0.000 2.356 35 S HA -0.137 4.333 4.470 0.000 0.000 0.223 35 S C 2.234 176.754 174.600 -0.133 0.000 1.032 35 S CA 0.960 59.096 58.200 -0.106 0.000 1.005 35 S CB -0.216 62.938 63.200 -0.077 0.000 0.867 35 S HN 0.051 nan 8.310 nan 0.000 0.449 36 V N 2.122 121.901 119.914 -0.225 0.000 2.332 36 V HA -0.243 3.877 4.120 0.000 0.000 0.248 36 V C 2.638 178.659 176.094 -0.122 0.000 1.055 36 V CA 1.811 63.988 62.300 -0.205 0.000 1.038 36 V CB -1.221 30.392 31.823 -0.351 0.000 0.651 36 V HN 0.550 nan 8.190 nan 0.000 0.450 37 A N -0.585 122.161 122.820 -0.123 0.000 1.902 37 A HA -0.178 4.142 4.320 0.000 0.000 0.217 37 A C 2.161 179.718 177.584 -0.044 0.000 1.181 37 A CA 2.009 54.002 52.037 -0.073 0.000 0.623 37 A CB -0.518 18.435 19.000 -0.079 0.000 0.818 37 A HN 0.445 nan 8.150 nan 0.000 0.443 38 L N 0.061 121.253 121.223 -0.052 0.000 1.994 38 L HA -0.110 4.230 4.340 0.000 0.000 0.208 38 L C 2.332 179.214 176.870 0.021 0.000 1.071 38 L CA 1.857 56.680 54.840 -0.028 0.000 0.745 38 L CB -0.344 41.686 42.059 -0.048 0.000 0.892 38 L HN 0.451 nan 8.230 nan 0.000 0.431 39 I N -1.484 119.085 120.570 -0.002 0.000 2.286 39 I HA -0.277 3.893 4.170 0.000 0.000 0.248 39 I C 2.398 178.589 176.117 0.123 0.000 1.115 39 I CA 1.179 62.503 61.300 0.039 0.000 1.392 39 I CB -0.516 37.474 38.000 -0.017 0.000 1.065 39 I HN 0.203 nan 8.210 nan 0.000 0.418 40 S N 0.929 116.664 115.700 0.059 0.000 2.356 40 S HA -0.167 4.303 4.470 0.000 0.000 0.223 40 S C 2.318 176.965 174.600 0.078 0.000 1.032 40 S CA 1.433 59.668 58.200 0.058 0.000 1.005 40 S CB -0.389 62.822 63.200 0.018 0.000 0.867 40 S HN 0.549 nan 8.310 nan 0.000 0.449 41 A N 0.960 123.828 122.820 0.079 0.000 1.940 41 A HA -0.107 4.213 4.320 0.000 0.000 0.219 41 A C 1.880 179.528 177.584 0.105 0.000 1.176 41 A CA 1.534 53.626 52.037 0.091 0.000 0.631 41 A CB -0.877 18.165 19.000 0.070 0.000 0.814 41 A HN 0.509 nan 8.150 nan 0.000 0.446 42 F N 0.833 120.782 119.950 -0.002 0.000 2.069 42 F HA -0.207 4.320 4.527 0.000 0.000 0.298 42 F C 1.931 177.728 175.800 -0.004 0.000 1.113 42 F CA 2.005 60.004 58.000 -0.001 0.000 1.214 42 F CB -0.387 38.611 39.000 -0.003 0.000 0.978 42 F HN 0.187 nan 8.300 nan 0.000 0.474 43 I N 0.051 120.604 120.570 -0.029 0.000 2.264 43 I HA -0.374 3.796 4.170 0.000 0.000 0.248 43 I C 2.519 178.520 176.117 -0.193 0.000 1.111 43 I CA 1.564 62.784 61.300 -0.132 0.000 1.382 43 I CB -0.512 37.520 38.000 0.054 0.000 1.060 43 I HN 0.261 nan 8.210 nan 0.000 0.418 44 M N -0.173 119.355 119.600 -0.121 0.000 2.117 44 M HA -0.193 4.287 4.480 0.000 0.000 0.262 44 M C 2.181 178.355 176.300 -0.211 0.000 1.065 44 M CA 1.590 56.802 55.300 -0.147 0.000 1.114 44 M CB -0.480 32.086 32.600 -0.057 0.000 1.361 44 M HN 0.152 nan 8.290 nan 0.000 0.408 45 E N 0.160 120.248 120.200 -0.186 0.000 2.204 45 E HA -0.067 4.283 4.350 0.000 0.000 0.194 45 E C 2.096 178.531 176.600 -0.275 0.000 0.989 45 E CA 1.232 57.519 56.400 -0.188 0.000 0.824 45 E CB -0.589 29.038 29.700 -0.122 0.000 0.756 45 E HN 0.595 nan 8.360 nan 0.000 0.477 46 G N 1.379 109.946 108.800 -0.388 0.000 2.421 46 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 46 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 46 G C 1.751 176.451 174.900 -0.333 0.000 1.171 46 G CA 1.240 46.114 45.100 -0.377 0.000 0.775 46 G HN 0.401 nan 8.290 nan 0.000 0.543 47 A N 0.666 123.180 122.820 -0.511 0.000 1.933 47 A HA -0.002 4.318 4.320 0.000 0.000 0.218 47 A C 2.333 179.604 177.584 -0.521 0.000 1.175 47 A CA 2.106 53.590 52.037 -0.922 0.000 0.628 47 A CB -0.383 17.654 19.000 -1.606 0.000 0.814 47 A HN 0.312 nan 8.150 nan 0.000 0.444 48 R N 0.605 120.894 120.500 -0.352 0.000 2.096 48 R HA -0.122 4.218 4.340 0.000 0.000 0.235 48 R C 1.077 177.284 176.300 -0.156 0.000 1.127 48 R CA 2.013 57.982 56.100 -0.218 0.000 0.968 48 R CB -0.676 29.523 30.300 -0.169 0.000 0.861 48 R HN 0.461 nan 8.270 nan 0.000 0.440 49 D N -1.214 119.094 120.400 -0.154 0.000 2.264 49 D HA 0.061 4.701 4.640 0.000 0.000 0.208 49 D C 0.901 177.160 176.300 -0.070 0.000 0.966 49 D CA 1.579 55.520 54.000 -0.098 0.000 0.864 49 D CB 0.051 40.794 40.800 -0.096 0.000 0.933 49 D HN 0.503 nan 8.370 nan 0.000 0.499 50 G N 0.403 109.153 108.800 -0.083 0.000 2.138 50 G HA2 -0.230 3.730 3.960 0.000 0.000 0.193 50 G HA3 -0.230 3.730 3.960 0.000 0.000 0.193 50 G C 0.159 175.090 174.900 0.051 0.000 0.998 50 G CA -0.391 44.705 45.100 -0.007 0.000 0.668 50 G HN 0.240 nan 8.290 nan 0.000 0.516 51 K N 1.214 121.633 120.400 0.032 0.000 2.258 51 K HA 0.482 4.802 4.320 0.000 0.000 0.264 51 K C 1.248 177.985 176.600 0.229 0.000 1.007 51 K CA 0.367 56.705 56.287 0.086 0.000 0.941 51 K CB 0.844 33.365 32.500 0.035 0.000 0.966 51 K HN 0.488 nan 8.250 nan 0.000 0.480 52 S N 0.177 115.974 115.700 0.161 0.000 2.614 52 S HA 0.045 4.515 4.470 0.000 0.000 0.265 52 S C 1.423 176.096 174.600 0.121 0.000 1.303 52 S CA -0.937 57.337 58.200 0.123 0.000 1.000 52 S CB 1.100 64.325 63.200 0.042 0.000 0.935 52 S HN 0.337 nan 8.310 nan 0.000 0.551 53 V N 1.644 121.510 119.914 -0.079 0.000 2.343 53 V HA -0.174 3.946 4.120 0.000 0.000 0.247 53 V C 2.933 179.030 176.094 0.005 0.000 1.051 53 V CA 2.372 64.613 62.300 -0.098 0.000 1.036 53 V CB -1.699 29.963 31.823 -0.267 0.000 0.654 53 V HN 1.026 nan 8.190 nan 0.000 0.451 54 A N -0.556 122.263 122.820 -0.002 0.000 1.933 54 A HA -0.207 4.113 4.320 0.000 0.000 0.218 54 A C 2.471 180.088 177.584 0.056 0.000 1.175 54 A CA 2.267 54.318 52.037 0.025 0.000 0.628 54 A CB -0.614 18.395 19.000 0.015 0.000 0.814 54 A HN 0.532 nan 8.150 nan 0.000 0.444 55 S N -0.010 115.731 115.700 0.069 0.000 2.345 55 S HA -0.085 4.385 4.470 0.000 0.000 0.220 55 S C 1.831 176.500 174.600 0.115 0.000 1.031 55 S CA 1.463 59.717 58.200 0.089 0.000 0.996 55 S CB -0.500 62.751 63.200 0.085 0.000 0.882 55 S HN 0.513 nan 8.310 nan 0.000 0.445 56 L N 1.039 122.336 121.223 0.123 0.000 2.083 56 L HA -0.110 4.230 4.340 0.000 0.000 0.209 56 L C 2.491 179.445 176.870 0.139 0.000 1.083 56 L CA 1.101 56.028 54.840 0.145 0.000 0.752 56 L CB -0.591 41.554 42.059 0.144 0.000 0.899 56 L HN 0.338 nan 8.230 nan 0.000 0.433 57 M N -0.801 118.858 119.600 0.099 0.000 2.267 57 M HA -0.223 4.257 4.480 0.000 0.000 0.263 57 M C 2.098 178.437 176.300 0.064 0.000 1.063 57 M CA 1.445 56.787 55.300 0.070 0.000 1.090 57 M CB -0.224 32.411 32.600 0.058 0.000 1.392 57 M HN 0.183 nan 8.290 nan 0.000 0.422 58 E N 0.846 121.098 120.200 0.086 0.000 2.045 58 E HA -0.085 4.265 4.350 0.000 0.000 0.190 58 E C 1.577 178.232 176.600 0.092 0.000 0.968 58 E CA 1.267 57.719 56.400 0.086 0.000 0.813 58 E CB -0.061 29.713 29.700 0.123 0.000 0.780 58 E HN 0.417 nan 8.360 nan 0.000 0.455 59 E N -0.211 120.105 120.200 0.193 0.000 2.209 59 E HA -0.134 4.216 4.350 0.000 0.000 0.196 59 E C 1.842 178.548 176.600 0.176 0.000 0.993 59 E CA 0.812 57.381 56.400 0.282 0.000 0.819 59 E CB -0.261 29.682 29.700 0.406 0.000 0.745 59 E HN 0.427 nan 8.360 nan 0.000 0.477 60 G N 1.129 110.029 108.800 0.167 0.000 2.509 60 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 60 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 60 G C 1.379 176.205 174.900 -0.123 0.000 1.124 60 G CA 0.083 45.232 45.100 0.082 0.000 0.776 60 G HN 0.148 nan 8.290 nan 0.000 0.547 61 R N -0.180 120.161 120.500 -0.265 0.000 2.320 61 R HA 0.150 4.490 4.340 0.000 0.000 0.211 61 R C 0.273 176.225 176.300 -0.581 0.000 0.931 61 R CA 0.135 55.986 56.100 -0.415 0.000 1.071 61 R CB 0.163 30.178 30.300 -0.475 0.000 1.025 61 R HN 0.353 nan 8.270 nan 0.000 0.495 62 H N -0.813 118.199 119.070 -0.096 0.000 2.649 62 H HA 0.172 4.728 4.556 0.000 0.000 0.258 62 H C 1.183 176.386 175.328 -0.209 0.000 1.165 62 H CA -0.221 55.759 56.048 -0.114 0.000 1.006 62 H CB 0.742 30.462 29.762 -0.071 0.000 1.743 62 H HN -0.080 nan 8.280 nan 0.000 0.609 63 V N 0.166 119.942 119.914 -0.230 0.000 2.426 63 V HA 0.053 4.173 4.120 0.000 0.000 0.242 63 V C 0.947 176.938 176.094 -0.172 0.000 1.036 63 V CA 1.079 63.179 62.300 -0.333 0.000 1.044 63 V CB 0.378 31.919 31.823 -0.470 0.000 0.688 63 V HN 0.121 nan 8.190 nan 0.000 0.462 64 L N 0.200 121.352 121.223 -0.118 0.000 2.401 64 L HA 0.532 4.872 4.340 0.000 0.000 0.266 64 L C -0.041 176.805 176.870 -0.041 0.000 0.991 64 L CA -0.316 54.482 54.840 -0.070 0.000 0.818 64 L CB 2.343 44.363 42.059 -0.065 0.000 1.321 64 L HN 0.224 nan 8.230 nan 0.000 0.413 65 T N -2.252 112.289 114.554 -0.022 0.000 2.936 65 T HA 0.333 4.683 4.350 0.000 0.000 0.282 65 T C 0.892 175.589 174.700 -0.005 0.000 1.003 65 T CA -0.694 61.403 62.100 -0.006 0.000 1.005 65 T CB 1.730 70.600 68.868 0.003 0.000 1.097 65 T HN 0.649 nan 8.240 nan 0.000 0.532 66 R N 0.565 121.066 120.500 0.002 0.000 2.127 66 R HA -0.109 4.231 4.340 0.000 0.000 0.238 66 R C 2.002 178.304 176.300 0.003 0.000 1.134 66 R CA 1.758 57.860 56.100 0.004 0.000 0.975 66 R CB -0.167 30.138 30.300 0.008 0.000 0.865 66 R HN 0.868 nan 8.270 nan 0.000 0.447 67 E N -0.060 120.141 120.200 0.001 0.000 2.476 67 E HA -0.128 4.222 4.350 0.000 0.000 0.191 67 E C 0.581 177.180 176.600 -0.003 0.000 1.064 67 E CA 0.487 56.887 56.400 -0.000 0.000 0.866 67 E CB 0.346 30.046 29.700 -0.000 0.000 0.952 67 E HN 0.524 nan 8.360 nan 0.000 0.492 68 Q N 0.615 120.411 119.800 -0.006 0.000 2.247 68 Q HA 0.162 4.502 4.340 0.000 0.000 0.211 68 Q C 0.622 176.617 176.000 -0.009 0.000 0.861 68 Q CA 0.086 55.883 55.803 -0.010 0.000 0.949 68 Q CB 1.596 30.323 28.738 -0.018 0.000 1.115 68 Q HN 0.267 nan 8.270 nan 0.000 0.507 69 V N -3.094 116.818 119.914 -0.003 0.000 3.046 69 V HA 0.524 4.644 4.120 0.000 0.000 0.316 69 V C -0.043 176.057 176.094 0.010 0.000 1.104 69 V CA -1.313 60.989 62.300 0.004 0.000 1.006 69 V CB 1.717 33.545 31.823 0.008 0.000 1.058 69 V HN 0.024 nan 8.190 nan 0.000 0.440 70 M N 1.572 121.182 119.600 0.017 0.000 2.219 70 M HA 0.247 4.727 4.480 0.000 0.000 0.307 70 M C 0.537 176.848 176.300 0.019 0.000 1.116 70 M CA 0.327 55.637 55.300 0.018 0.000 1.181 70 M CB 0.157 32.771 32.600 0.023 0.000 1.410 70 M HN 0.938 nan 8.290 nan 0.000 0.454 71 E N 0.271 120.479 120.200 0.014 0.000 2.414 71 E HA 0.120 4.470 4.350 0.000 0.000 0.263 71 E C 0.925 177.533 176.600 0.013 0.000 1.000 71 E CA 0.908 57.315 56.400 0.011 0.000 0.914 71 E CB 0.292 29.996 29.700 0.007 0.000 0.948 71 E HN 0.794 nan 8.360 nan 0.000 0.444 72 G N 2.731 111.538 108.800 0.012 0.000 2.284 72 G HA2 -0.344 3.616 3.960 0.000 0.000 0.247 72 G HA3 -0.344 3.616 3.960 0.000 0.000 0.247 72 G C 0.970 175.883 174.900 0.022 0.000 1.012 72 G CA 0.276 45.382 45.100 0.010 0.000 0.618 72 G HN 0.499 nan 8.290 nan 0.000 0.521 73 V N 2.116 122.054 119.914 0.041 0.000 2.332 73 V HA -0.136 3.984 4.120 0.000 0.000 0.248 73 V C 0.756 176.897 176.094 0.079 0.000 1.055 73 V CA 2.895 65.243 62.300 0.080 0.000 1.038 73 V CB -1.082 30.793 31.823 0.088 0.000 0.651 73 V HN 0.417 nan 8.190 nan 0.000 0.450 74 P HA -0.129 nan 4.420 nan 0.000 0.218 74 P C 1.372 178.698 177.300 0.042 0.000 1.148 74 P CA 1.227 64.352 63.100 0.040 0.000 0.822 74 P CB 0.024 31.739 31.700 0.024 0.000 0.784 75 E N -1.591 118.629 120.200 0.033 0.000 2.285 75 E HA 0.021 4.371 4.350 0.000 0.000 0.194 75 E C 1.721 178.335 176.600 0.023 0.000 0.997 75 E CA 0.821 57.235 56.400 0.024 0.000 0.845 75 E CB -0.720 28.986 29.700 0.010 0.000 0.782 75 E HN 0.283 nan 8.360 nan 0.000 0.491 76 M N -0.195 119.423 119.600 0.030 0.000 2.619 76 M HA 0.100 4.580 4.480 0.000 0.000 0.251 76 M C -0.010 176.355 176.300 0.107 0.000 1.106 76 M CA 0.732 56.035 55.300 0.004 0.000 1.086 76 M CB 0.372 32.931 32.600 -0.069 0.000 1.465 76 M HN -0.056 nan 8.290 nan 0.000 0.506 77 I N 1.251 121.897 120.570 0.128 0.000 2.750 77 I HA 0.163 4.333 4.170 0.000 0.000 0.279 77 I C -1.656 174.508 176.117 0.079 0.000 1.206 77 I CA -1.336 60.047 61.300 0.138 0.000 1.101 77 I CB 0.957 39.034 38.000 0.129 0.000 1.431 77 I HN -0.096 nan 8.210 nan 0.000 0.551 78 P HA -0.073 nan 4.420 nan 0.000 0.223 78 P C -0.397 176.950 177.300 0.079 0.000 1.151 78 P CA 1.246 64.389 63.100 0.072 0.000 0.787 78 P CB -0.032 31.710 31.700 0.070 0.000 0.788 79 D N -2.320 118.106 120.400 0.044 0.000 2.710 79 D HA 0.492 5.132 4.640 0.000 0.000 0.276 79 D C -1.318 174.963 176.300 -0.031 0.000 1.267 79 D CA -0.796 53.186 54.000 -0.029 0.000 0.772 79 D CB 0.423 41.160 40.800 -0.104 0.000 1.299 79 D HN -0.186 nan 8.370 nan 0.000 0.421 80 I N 0.162 120.690 120.570 -0.070 0.000 2.569 80 I HA 0.323 4.493 4.170 0.000 0.000 0.290 80 I C -1.141 174.946 176.117 -0.050 0.000 1.088 80 I CA -0.553 60.723 61.300 -0.040 0.000 1.047 80 I CB 2.018 40.002 38.000 -0.027 0.000 1.237 80 I HN 0.350 nan 8.210 nan 0.000 0.421 81 Q N 4.883 124.667 119.800 -0.026 0.000 2.356 81 Q HA 0.785 5.125 4.340 0.000 0.000 0.270 81 Q C -1.532 174.474 176.000 0.009 0.000 1.058 81 Q CA -0.730 55.063 55.803 -0.015 0.000 0.802 81 Q CB 3.736 32.462 28.738 -0.019 0.000 1.303 81 Q HN 0.416 nan 8.270 nan 0.000 0.444 82 V N 1.424 121.354 119.914 0.027 0.000 3.077 82 V HA 0.364 4.484 4.120 0.000 0.000 0.299 82 V C -1.737 174.397 176.094 0.067 0.000 1.276 82 V CA -0.434 61.889 62.300 0.038 0.000 0.993 82 V CB 2.528 34.372 31.823 0.035 0.000 1.076 82 V HN 0.805 nan 8.190 nan 0.000 0.434 83 E N 3.175 123.415 120.200 0.067 0.000 2.244 83 E HA 0.869 5.219 4.350 0.000 0.000 0.266 83 E C -0.622 176.028 176.600 0.083 0.000 0.914 83 E CA -0.600 55.864 56.400 0.106 0.000 0.794 83 E CB 2.433 32.181 29.700 0.080 0.000 1.210 83 E HN 1.039 nan 8.360 nan 0.000 0.414 84 A N 0.973 123.866 122.820 0.122 0.000 2.602 84 A HA 0.536 4.856 4.320 0.000 0.000 0.290 84 A C -0.922 176.678 177.584 0.026 0.000 1.114 84 A CA -0.753 51.273 52.037 -0.019 0.000 0.683 84 A CB 1.691 20.573 19.000 -0.196 0.000 1.281 84 A HN 0.424 nan 8.150 nan 0.000 0.416 85 T N 1.912 116.431 114.554 -0.059 0.000 2.723 85 T HA 0.506 4.856 4.350 0.000 0.000 0.297 85 T C -0.498 174.159 174.700 -0.072 0.000 0.925 85 T CA 0.600 62.705 62.100 0.008 0.000 1.030 85 T CB -0.809 68.050 68.868 -0.015 0.000 0.905 85 T HN 0.303 nan 8.240 nan 0.000 0.502 86 F N 3.535 123.471 119.950 -0.024 0.000 2.348 86 F HA 0.352 4.879 4.527 0.000 0.000 0.308 86 F C -1.140 174.647 175.800 -0.021 0.000 1.175 86 F CA -2.276 55.709 58.000 -0.025 0.000 1.080 86 F CB 0.076 39.063 39.000 -0.021 0.000 1.341 86 F HN 0.339 nan 8.300 nan 0.000 0.518 87 P HA -0.104 nan 4.420 nan 0.000 0.222 87 P C -0.090 177.260 177.300 0.083 0.000 1.147 87 P CA 1.304 64.456 63.100 0.088 0.000 0.790 87 P CB 0.013 31.756 31.700 0.070 0.000 0.780 88 D N -1.288 119.179 120.400 0.112 0.000 2.894 88 D HA 0.318 4.958 4.640 0.000 0.000 0.273 88 D C 0.754 177.090 176.300 0.061 0.000 1.328 88 D CA -0.427 53.609 54.000 0.061 0.000 0.845 88 D CB -0.408 40.407 40.800 0.025 0.000 1.072 88 D HN 0.091 nan 8.370 nan 0.000 0.484 89 G N 0.167 109.022 108.800 0.091 0.000 2.728 89 G HA2 -0.166 3.794 3.960 0.000 0.000 0.294 89 G HA3 -0.166 3.794 3.960 0.000 0.000 0.294 89 G C -0.437 174.549 174.900 0.144 0.000 1.342 89 G CA -0.526 44.624 45.100 0.083 0.000 0.866 89 G HN 0.268 nan 8.290 nan 0.000 0.534 90 S N 1.385 117.150 115.700 0.108 0.000 2.533 90 S HA 0.543 5.013 4.470 0.000 0.000 0.282 90 S C 0.263 174.925 174.600 0.103 0.000 1.304 90 S CA -0.068 58.217 58.200 0.142 0.000 1.063 90 S CB 1.049 64.297 63.200 0.080 0.000 0.881 90 S HN 0.656 nan 8.310 nan 0.000 0.493 91 K N 1.445 121.939 120.400 0.158 0.000 2.477 91 K HA 0.455 4.775 4.320 0.000 0.000 0.255 91 K C -1.176 175.453 176.600 0.049 0.000 0.952 91 K CA -0.892 55.362 56.287 -0.054 0.000 0.826 91 K CB 1.968 34.145 32.500 -0.538 0.000 1.331 91 K HN 0.450 nan 8.250 nan 0.000 0.437 92 L N 1.506 122.718 121.223 -0.017 0.000 2.275 92 L HA 0.388 4.729 4.340 0.000 0.000 0.288 92 L C -1.092 175.784 176.870 0.011 0.000 1.046 92 L CA -0.450 54.403 54.840 0.022 0.000 0.805 92 L CB 1.359 43.421 42.059 0.004 0.000 1.193 92 L HN 0.306 nan 8.230 nan 0.000 0.426 93 V N 4.320 124.271 119.914 0.061 0.000 2.370 93 V HA 0.516 4.636 4.120 0.000 0.000 0.283 93 V C 0.074 176.173 176.094 0.008 0.000 1.023 93 V CA -0.408 61.925 62.300 0.055 0.000 0.857 93 V CB 1.430 33.333 31.823 0.133 0.000 0.985 93 V HN 0.867 nan 8.190 nan 0.000 0.443 94 T N 4.564 119.098 114.554 -0.034 0.000 2.792 94 T HA 0.564 4.914 4.350 0.000 0.000 0.280 94 T C -0.387 174.209 174.700 -0.174 0.000 0.990 94 T CA -0.393 61.629 62.100 -0.130 0.000 0.960 94 T CB 1.559 70.326 68.868 -0.169 0.000 0.939 94 T HN 0.345 nan 8.240 nan 0.000 0.439 95 V N 4.988 124.785 119.914 -0.195 0.000 2.378 95 V HA 0.327 4.447 4.120 0.000 0.000 0.288 95 V C -0.112 175.856 176.094 -0.211 0.000 1.016 95 V CA -0.977 61.242 62.300 -0.135 0.000 0.840 95 V CB 0.784 32.578 31.823 -0.049 0.000 0.994 95 V HN 0.842 nan 8.190 nan 0.000 0.431 96 H N 5.011 124.080 119.070 -0.000 0.000 2.548 96 H HA 0.297 4.853 4.556 0.000 0.000 0.331 96 H C 0.413 175.734 175.328 -0.012 0.000 1.093 96 H CA -0.227 55.821 56.048 -0.001 0.000 1.367 96 H CB 0.925 30.688 29.762 0.001 0.000 1.455 96 H HN 0.700 nan 8.280 nan 0.000 0.519 97 N N 2.585 121.348 118.700 0.105 0.000 2.669 97 N HA -0.143 4.597 4.740 0.000 0.000 0.266 97 N C -1.749 173.765 175.510 0.006 0.000 1.024 97 N CA 0.229 53.310 53.050 0.051 0.000 0.766 97 N CB -0.597 37.920 38.487 0.050 0.000 0.898 97 N HN 0.571 nan 8.380 nan 0.000 0.548 98 P HA -0.112 nan 4.420 nan 0.000 0.218 98 P C 0.703 177.965 177.300 -0.063 0.000 1.148 98 P CA 1.123 64.191 63.100 -0.053 0.000 0.822 98 P CB 0.415 32.088 31.700 -0.045 0.000 0.784 99 I N 0.496 121.049 120.570 -0.029 0.000 2.312 99 I HA 0.293 4.463 4.170 0.000 0.000 0.290 99 I C 0.667 176.779 176.117 -0.007 0.000 1.008 99 I CA -0.820 60.467 61.300 -0.022 0.000 1.226 99 I CB 1.149 39.145 38.000 -0.008 0.000 1.371 99 I HN -0.216 nan 8.210 nan 0.000 0.468 100 I N 0.000 120.567 120.570 -0.004 0.000 2.984 100 I HA 0.000 4.170 4.170 0.000 0.000 0.288 100 I CA 0.000 61.306 61.300 0.010 0.000 1.566 100 I CB 0.000 38.013 38.000 0.021 0.000 1.214 100 I HN 0.000 nan 8.210 nan 0.000 0.494