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 3aa9_1_C DATA FIRST_RESID 8 DATA SEQUENCE NTASVVVLCT APDEATAQDL AAKVLAEKLA ACATLIPGAT SLYYWEGKLE DATA SEQUENCE QEYVVQMILK TTVSHQQALL ECLKSHHPYQ TPELLVLPVT HGDTDYLSWL DATA SEQUENCE NASL 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.501 175.510 -0.014 0.000 1.280 8 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 8 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 9 T N 0.939 115.484 114.554 -0.016 0.000 2.913 9 T HA 0.448 4.806 4.350 0.014 0.000 0.297 9 T C 0.791 175.489 174.700 -0.004 0.000 1.029 9 T CA -0.281 61.819 62.100 -0.000 0.000 1.104 9 T CB 0.654 69.534 68.868 0.020 0.000 0.964 9 T HN 0.558 nan 8.240 nan 0.000 0.532 10 A N 2.944 125.768 122.820 0.007 0.000 2.531 10 A HA 0.397 4.726 4.320 0.014 0.000 0.236 10 A C 0.695 178.284 177.584 0.008 0.000 1.062 10 A CA -0.176 51.866 52.037 0.009 0.000 0.760 10 A CB -0.011 18.998 19.000 0.016 0.000 0.995 10 A HN 0.729 nan 8.150 nan 0.000 0.501 11 S N -0.441 115.264 115.700 0.009 0.000 2.654 11 S HA 0.666 5.144 4.470 0.014 0.000 0.283 11 S C 0.050 174.666 174.600 0.026 0.000 1.180 11 S CA 0.000 58.207 58.200 0.011 0.000 1.021 11 S CB 1.384 64.595 63.200 0.019 0.000 1.018 11 S HN 1.557 nan 8.310 nan 0.000 0.532 12 V N -0.823 119.108 119.914 0.028 0.000 3.206 12 V HA 0.837 4.966 4.120 0.014 0.000 0.305 12 V C -1.173 174.945 176.094 0.040 0.000 1.257 12 V CA -0.835 61.486 62.300 0.034 0.000 1.057 12 V CB 1.656 33.497 31.823 0.030 0.000 1.075 12 V HN 0.518 nan 8.190 nan 0.000 0.443 13 V N 1.486 121.425 119.914 0.041 0.000 2.495 13 V HA 0.637 4.765 4.120 0.014 0.000 0.298 13 V C -0.397 175.718 176.094 0.035 0.000 1.031 13 V CA -0.467 61.859 62.300 0.043 0.000 0.871 13 V CB 1.809 33.659 31.823 0.046 0.000 0.988 13 V HN 0.801 nan 8.190 nan 0.000 0.432 14 V N 6.408 126.342 119.914 0.034 0.000 2.384 14 V HA 0.485 4.613 4.120 0.014 0.000 0.287 14 V C -0.194 175.917 176.094 0.029 0.000 1.020 14 V CA -0.528 61.790 62.300 0.030 0.000 0.850 14 V CB 1.580 33.420 31.823 0.030 0.000 0.987 14 V HN 0.613 nan 8.190 nan 0.000 0.436 15 L N 4.652 125.890 121.223 0.025 0.000 2.289 15 L HA 0.690 5.038 4.340 0.014 0.000 0.285 15 L C -0.253 176.631 176.870 0.022 0.000 1.049 15 L CA -0.140 54.713 54.840 0.022 0.000 0.804 15 L CB 1.522 43.592 42.059 0.018 0.000 1.195 15 L HN 0.756 nan 8.230 nan 0.000 0.428 16 C N 2.113 121.429 119.300 0.027 0.000 3.086 16 C HA 0.810 5.278 4.460 0.014 0.000 0.311 16 C C -0.131 174.883 174.990 0.041 0.000 1.260 16 C CA -0.222 58.820 59.018 0.039 0.000 1.426 16 C CB 1.968 29.745 27.740 0.062 0.000 1.826 16 C HN 0.919 nan 8.230 nan 0.000 0.474 17 T N 2.081 116.673 114.554 0.063 0.000 2.841 17 T HA 0.818 5.177 4.350 0.014 0.000 0.283 17 T C -0.446 174.320 174.700 0.111 0.000 1.000 17 T CA -0.288 61.844 62.100 0.052 0.000 0.977 17 T CB 1.606 70.492 68.868 0.031 0.000 0.979 17 T HN 1.493 nan 8.240 nan 0.000 0.446 18 A N 3.889 126.709 122.820 -0.001 0.000 2.340 18 A HA 0.815 5.143 4.320 0.014 0.000 0.331 18 A C -1.701 175.816 177.584 -0.112 0.000 1.140 18 A CA -2.204 49.750 52.037 -0.138 0.000 0.801 18 A CB 1.178 20.084 19.000 -0.157 0.000 1.234 18 A HN 0.656 nan 8.150 nan 0.000 0.469 19 P HA -0.003 nan 4.420 nan 0.000 0.229 19 P C -0.363 176.987 177.300 0.083 0.000 1.160 19 P CA 1.317 64.358 63.100 -0.097 0.000 0.777 19 P CB -0.114 31.394 31.700 -0.320 0.000 0.814 20 D N -3.264 117.152 120.400 0.028 0.000 2.622 20 D HA 0.127 4.776 4.640 0.014 0.000 0.255 20 D C 0.502 176.823 176.300 0.035 0.000 1.246 20 D CA -0.828 53.199 54.000 0.046 0.000 0.795 20 D CB 0.466 41.233 40.800 -0.056 0.000 1.369 20 D HN -0.316 nan 8.370 nan 0.000 0.425 21 E N 0.032 120.253 120.200 0.036 0.000 2.153 21 E HA -0.173 4.186 4.350 0.014 0.000 0.194 21 E C 1.883 178.475 176.600 -0.014 0.000 0.988 21 E CA 1.206 57.623 56.400 0.027 0.000 0.811 21 E CB -0.113 29.603 29.700 0.026 0.000 0.746 21 E HN 0.529 nan 8.360 nan 0.000 0.466 22 A N 0.932 123.731 122.820 -0.035 0.000 1.873 22 A HA -0.159 4.170 4.320 0.014 0.000 0.215 22 A C 2.391 179.942 177.584 -0.054 0.000 1.186 22 A CA 1.762 53.775 52.037 -0.041 0.000 0.616 22 A CB -0.818 18.155 19.000 -0.044 0.000 0.823 22 A HN 0.153 nan 8.150 nan 0.000 0.442 23 T N 0.425 114.932 114.554 -0.078 0.000 2.708 23 T HA -0.051 4.307 4.350 0.014 0.000 0.266 23 T C 2.228 176.861 174.700 -0.113 0.000 1.037 23 T CA 1.693 63.720 62.100 -0.122 0.000 1.146 23 T CB -0.497 68.248 68.868 -0.205 0.000 0.865 23 T HN 0.595 nan 8.240 nan 0.000 0.435 24 A N 1.209 123.978 122.820 -0.084 0.000 1.908 24 A HA -0.188 4.140 4.320 0.014 0.000 0.218 24 A C 2.284 179.845 177.584 -0.039 0.000 1.181 24 A CA 2.047 54.050 52.037 -0.056 0.000 0.627 24 A CB -0.794 18.195 19.000 -0.020 0.000 0.818 24 A HN 0.432 nan 8.150 nan 0.000 0.445 25 Q N 0.898 120.679 119.800 -0.032 0.000 2.061 25 Q HA -0.211 4.137 4.340 0.014 0.000 0.204 25 Q C 1.384 177.363 176.000 -0.034 0.000 0.984 25 Q CA 2.436 58.224 55.803 -0.025 0.000 0.846 25 Q CB -0.403 28.323 28.738 -0.021 0.000 0.902 25 Q HN 0.802 nan 8.270 nan 0.000 0.421 26 D N -1.098 119.274 120.400 -0.046 0.000 2.355 26 D HA -0.070 4.578 4.640 0.014 0.000 0.218 26 D C 1.622 177.879 176.300 -0.072 0.000 1.004 26 D CA 0.358 54.326 54.000 -0.054 0.000 0.880 26 D CB -0.254 40.516 40.800 -0.049 0.000 0.911 26 D HN 0.389 nan 8.370 nan 0.000 0.528 27 L N 0.042 121.225 121.223 -0.066 0.000 2.131 27 L HA 0.102 4.451 4.340 0.014 0.000 0.206 27 L C 2.551 179.391 176.870 -0.052 0.000 1.087 27 L CA 0.988 55.792 54.840 -0.061 0.000 0.767 27 L CB -0.339 41.693 42.059 -0.046 0.000 0.917 27 L HN 0.142 nan 8.230 nan 0.000 0.441 28 A N 0.147 122.945 122.820 -0.037 0.000 1.855 28 A HA -0.148 4.180 4.320 0.014 0.000 0.215 28 A C 2.524 180.089 177.584 -0.031 0.000 1.191 28 A CA 1.592 53.616 52.037 -0.023 0.000 0.613 28 A CB -0.780 18.215 19.000 -0.009 0.000 0.829 28 A HN 0.366 nan 8.150 nan 0.000 0.442 29 A N -0.357 122.440 122.820 -0.037 0.000 1.917 29 A HA -0.238 4.091 4.320 0.014 0.000 0.219 29 A C 2.135 179.684 177.584 -0.059 0.000 1.182 29 A CA 2.255 54.268 52.037 -0.039 0.000 0.633 29 A CB -0.487 18.490 19.000 -0.038 0.000 0.819 29 A HN 0.560 nan 8.150 nan 0.000 0.448 30 K N -0.421 119.924 120.400 -0.093 0.000 1.984 30 K HA -0.116 4.213 4.320 0.014 0.000 0.209 30 K C 1.997 178.534 176.600 -0.105 0.000 1.046 30 K CA 1.806 58.009 56.287 -0.140 0.000 0.934 30 K CB -0.396 31.941 32.500 -0.272 0.000 0.717 30 K HN 0.450 nan 8.250 nan 0.000 0.438 31 V N -0.325 119.540 119.914 -0.082 0.000 2.568 31 V HA -0.196 3.933 4.120 0.014 0.000 0.253 31 V C 1.943 178.014 176.094 -0.038 0.000 1.072 31 V CA 1.501 63.774 62.300 -0.044 0.000 1.084 31 V CB -0.644 31.168 31.823 -0.018 0.000 0.676 31 V HN 0.234 nan 8.190 nan 0.000 0.469 32 L N 0.432 121.631 121.223 -0.039 0.000 2.044 32 L HA 0.062 4.411 4.340 0.014 0.000 0.205 32 L C 3.067 179.914 176.870 -0.039 0.000 1.075 32 L CA 1.460 56.278 54.840 -0.036 0.000 0.747 32 L CB -0.897 41.150 42.059 -0.021 0.000 0.903 32 L HN 0.402 nan 8.230 nan 0.000 0.435 33 A N 0.080 122.877 122.820 -0.039 0.000 1.908 33 A HA -0.225 4.104 4.320 0.014 0.000 0.218 33 A C 1.940 179.506 177.584 -0.031 0.000 1.181 33 A CA 1.623 53.640 52.037 -0.034 0.000 0.627 33 A CB -0.476 18.500 19.000 -0.038 0.000 0.818 33 A HN 0.455 nan 8.150 nan 0.000 0.445 34 E N -0.283 119.898 120.200 -0.032 0.000 2.485 34 E HA 0.055 4.414 4.350 0.014 0.000 0.194 34 E C -0.512 176.083 176.600 -0.008 0.000 1.098 34 E CA -0.085 56.305 56.400 -0.016 0.000 0.878 34 E CB -0.185 29.509 29.700 -0.011 0.000 0.939 34 E HN 0.519 nan 8.360 nan 0.000 0.503 35 K N 0.163 120.545 120.400 -0.030 0.000 3.156 35 K HA -0.216 4.112 4.320 0.014 0.000 0.266 35 K C 0.425 177.008 176.600 -0.029 0.000 0.966 35 K CA 0.164 56.420 56.287 -0.052 0.000 0.719 35 K CB -1.356 31.114 32.500 -0.050 0.000 1.333 35 K HN 0.305 nan 8.250 nan 0.000 0.468 36 L N -1.015 120.201 121.223 -0.013 0.000 2.616 36 L HA 0.250 4.598 4.340 0.014 0.000 0.229 36 L C 0.754 177.608 176.870 -0.027 0.000 1.110 36 L CA 0.163 55.024 54.840 0.035 0.000 0.884 36 L CB 0.450 42.537 42.059 0.047 0.000 1.115 36 L HN 0.387 nan 8.230 nan 0.000 0.481 37 A N -1.109 121.664 122.820 -0.078 0.000 2.549 37 A HA 0.727 5.056 4.320 0.014 0.000 0.297 37 A C 0.308 177.801 177.584 -0.151 0.000 1.061 37 A CA 0.104 52.083 52.037 -0.097 0.000 0.690 37 A CB 1.343 20.320 19.000 -0.039 0.000 1.287 37 A HN -0.010 nan 8.150 nan 0.000 0.402 38 A N -0.039 122.659 122.820 -0.203 0.000 1.935 38 A HA 0.409 4.738 4.320 0.014 0.000 0.214 38 A C 1.059 178.567 177.584 -0.128 0.000 1.178 38 A CA 1.622 53.464 52.037 -0.324 0.000 0.640 38 A CB -0.886 17.783 19.000 -0.552 0.000 0.825 38 A HN 2.369 nan 8.150 nan 0.000 0.447 39 C N -4.692 114.615 119.300 0.012 0.000 3.303 39 C HA 0.806 5.274 4.460 0.014 0.000 0.340 39 C C -0.545 174.502 174.990 0.095 0.000 1.274 39 C CA -0.642 58.453 59.018 0.128 0.000 1.234 39 C CB 0.956 28.886 27.740 0.316 0.000 1.532 39 C HN 1.244 nan 8.230 nan 0.000 0.483 40 A N 1.034 123.905 122.820 0.085 0.000 2.422 40 A HA 0.886 5.215 4.320 0.014 0.000 0.302 40 A C -0.478 177.141 177.584 0.057 0.000 1.041 40 A CA -0.170 51.903 52.037 0.060 0.000 0.708 40 A CB 1.468 20.489 19.000 0.035 0.000 1.257 40 A HN 1.102 nan 8.150 nan 0.000 0.414 41 T N 2.431 117.015 114.554 0.049 0.000 2.794 41 T HA 0.559 4.917 4.350 0.014 0.000 0.280 41 T C -0.821 173.894 174.700 0.024 0.000 0.987 41 T CA -0.169 61.953 62.100 0.037 0.000 0.993 41 T CB 0.641 69.530 68.868 0.035 0.000 0.939 41 T HN 0.347 nan 8.240 nan 0.000 0.449 42 L N 4.593 125.827 121.223 0.018 0.000 2.305 42 L HA 0.510 4.859 4.340 0.014 0.000 0.284 42 L C -0.478 176.397 176.870 0.009 0.000 1.013 42 L CA -0.491 54.356 54.840 0.012 0.000 0.819 42 L CB 1.307 43.374 42.059 0.014 0.000 1.227 42 L HN 0.565 nan 8.230 nan 0.000 0.417 43 I N 5.829 126.398 120.570 -0.002 0.000 2.428 43 I HA 0.360 4.539 4.170 0.014 0.000 0.279 43 I C -2.152 173.949 176.117 -0.026 0.000 1.040 43 I CA -1.810 59.484 61.300 -0.009 0.000 1.171 43 I CB 1.026 39.016 38.000 -0.017 0.000 1.312 43 I HN 0.339 nan 8.210 nan 0.000 0.470 44 P HA 0.255 nan 4.420 nan 0.000 0.282 44 P C 0.628 177.913 177.300 -0.024 0.000 1.287 44 P CA 0.037 63.149 63.100 0.020 0.000 0.792 44 P CB 1.220 32.990 31.700 0.116 0.000 1.163 45 G N -1.509 107.281 108.800 -0.016 0.000 2.179 45 G HA2 -0.077 3.892 3.960 0.014 0.000 0.257 45 G HA3 -0.077 3.892 3.960 0.014 0.000 0.257 45 G C 0.360 175.155 174.900 -0.174 0.000 1.010 45 G CA 0.229 45.333 45.100 0.006 0.000 0.736 45 G HN 0.850 nan 8.290 nan 0.000 0.513 46 A N -1.187 121.402 122.820 -0.386 0.000 2.248 46 A HA 0.955 5.284 4.320 0.014 0.000 0.316 46 A C 0.411 177.821 177.584 -0.290 0.000 1.101 46 A CA 0.508 52.390 52.037 -0.258 0.000 0.875 46 A CB 1.244 20.124 19.000 -0.200 0.000 1.207 46 A HN 0.785 nan 8.150 nan 0.000 0.504 47 T N 0.348 114.820 114.554 -0.137 0.000 2.893 47 T HA 0.579 4.937 4.350 0.014 0.000 0.293 47 T C -0.746 173.945 174.700 -0.015 0.000 1.027 47 T CA -0.305 61.753 62.100 -0.069 0.000 0.988 47 T CB 1.496 70.349 68.868 -0.026 0.000 1.043 47 T HN 0.658 nan 8.240 nan 0.000 0.461 48 S N 2.078 117.803 115.700 0.042 0.000 2.605 48 S HA 0.735 5.213 4.470 0.014 0.000 0.308 48 S C -1.307 173.379 174.600 0.143 0.000 1.113 48 S CA -0.627 57.653 58.200 0.133 0.000 1.049 48 S CB 0.117 63.444 63.200 0.213 0.000 1.001 48 S HN 0.434 nan 8.310 nan 0.000 0.480 49 L N 5.860 127.158 121.223 0.125 0.000 2.334 49 L HA 0.797 5.146 4.340 0.014 0.000 0.276 49 L C -0.797 176.159 176.870 0.143 0.000 1.014 49 L CA -0.486 54.345 54.840 -0.015 0.000 0.815 49 L CB 1.381 43.419 42.059 -0.035 0.000 1.268 49 L HN 0.786 nan 8.230 nan 0.000 0.428 50 Y N 0.117 120.404 120.300 -0.022 0.000 2.717 50 Y HA 0.464 5.023 4.550 0.015 0.000 0.345 50 Y C -1.886 174.013 175.900 -0.001 0.000 1.187 50 Y CA -1.623 56.507 58.100 0.049 0.000 1.128 50 Y CB 0.331 38.855 38.460 0.108 0.000 1.360 50 Y HN 0.333 nan 8.280 nan 0.000 0.467 51 Y N 2.492 122.961 120.300 0.282 0.000 2.327 51 Y HA 0.265 4.823 4.550 0.014 0.000 0.336 51 Y C -0.493 175.643 175.900 0.393 0.000 1.035 51 Y CA -0.299 57.926 58.100 0.209 0.000 1.165 51 Y CB 1.093 39.624 38.460 0.119 0.000 1.181 51 Y HN 0.719 nan 8.280 nan 0.000 0.494 52 W N 6.549 127.971 121.300 0.204 0.000 2.463 52 W HA 0.309 4.977 4.660 0.014 0.000 0.316 52 W C -0.796 175.794 176.519 0.119 0.000 1.004 52 W CA -0.906 56.554 57.345 0.192 0.000 1.309 52 W CB 0.959 30.546 29.460 0.211 0.000 1.288 52 W HN 0.770 nan 8.180 nan 0.000 0.423 53 E N 3.329 123.336 120.200 -0.321 0.000 2.287 53 E HA -0.207 4.151 4.350 0.014 0.000 0.229 53 E C 0.967 177.551 176.600 -0.026 0.000 1.194 53 E CA 0.831 57.086 56.400 -0.241 0.000 0.704 53 E CB -1.372 28.172 29.700 -0.260 0.000 1.216 53 E HN 0.985 nan 8.360 nan 0.000 0.381 54 G N 0.509 109.339 108.800 0.050 0.000 2.196 54 G HA2 -0.407 3.561 3.960 0.014 0.000 0.268 54 G HA3 -0.407 3.561 3.960 0.014 0.000 0.268 54 G C 0.211 175.271 174.900 0.267 0.000 0.975 54 G CA 1.150 46.321 45.100 0.119 0.000 0.648 54 G HN 0.383 nan 8.290 nan 0.000 0.538 55 K N -0.164 120.390 120.400 0.258 0.000 2.270 55 K HA 0.642 4.970 4.320 0.014 0.000 0.255 55 K C -0.244 176.297 176.600 -0.099 0.000 0.936 55 K CA -1.245 55.130 56.287 0.146 0.000 0.809 55 K CB 1.180 33.727 32.500 0.078 0.000 1.131 55 K HN 0.147 nan 8.250 nan 0.000 0.427 56 L N 4.542 125.511 121.223 -0.424 0.000 2.485 56 L HA 0.152 4.500 4.340 0.014 0.000 0.279 56 L C -0.542 176.059 176.870 -0.448 0.000 1.124 56 L CA 0.630 54.983 54.840 -0.812 0.000 0.888 56 L CB 0.194 41.817 42.059 -0.727 0.000 1.217 56 L HN 0.560 nan 8.230 nan 0.000 0.464 57 E N 4.369 124.254 120.200 -0.525 0.000 2.248 57 E HA 0.355 4.713 4.350 0.014 0.000 0.272 57 E C -0.996 175.281 176.600 -0.538 0.000 1.008 57 E CA -0.367 55.721 56.400 -0.520 0.000 0.856 57 E CB 1.573 30.852 29.700 -0.702 0.000 1.120 57 E HN 0.586 nan 8.360 nan 0.000 0.397 58 Q N 1.699 121.304 119.800 -0.324 0.000 2.374 58 Q HA 0.217 4.565 4.340 0.014 0.000 0.250 58 Q C -1.460 174.491 176.000 -0.081 0.000 0.918 58 Q CA -0.328 55.361 55.803 -0.190 0.000 0.778 58 Q CB 1.044 29.708 28.738 -0.123 0.000 1.328 58 Q HN 0.597 nan 8.270 nan 0.000 0.445 59 E N 2.513 122.708 120.200 -0.008 0.000 2.369 59 E HA 0.274 4.632 4.350 0.014 0.000 0.270 59 E C -1.336 175.340 176.600 0.128 0.000 0.909 59 E CA -1.010 55.445 56.400 0.091 0.000 0.775 59 E CB 1.451 31.243 29.700 0.153 0.000 1.270 59 E HN 0.473 nan 8.360 nan 0.000 0.445 60 Y N 1.938 122.264 120.300 0.043 0.000 2.497 60 Y HA 0.327 4.886 4.550 0.015 0.000 0.334 60 Y C -0.432 175.493 175.900 0.041 0.000 1.199 60 Y CA 0.253 58.373 58.100 0.032 0.000 1.425 60 Y CB 0.778 39.248 38.460 0.015 0.000 1.291 60 Y HN 0.496 nan 8.280 nan 0.000 0.562 61 V N 3.779 123.351 119.914 -0.570 0.000 3.087 61 V HA 0.658 4.786 4.120 0.014 0.000 0.306 61 V C -1.576 174.229 176.094 -0.482 0.000 1.187 61 V CA -1.162 60.953 62.300 -0.308 0.000 0.999 61 V CB 1.401 33.163 31.823 -0.101 0.000 1.049 61 V HN 0.547 nan 8.190 nan 0.000 0.431 62 V N 2.567 122.374 119.914 -0.178 0.000 2.370 62 V HA 0.482 4.611 4.120 0.014 0.000 0.283 62 V C -0.022 176.030 176.094 -0.069 0.000 1.023 62 V CA -0.208 62.026 62.300 -0.109 0.000 0.857 62 V CB 1.303 33.130 31.823 0.008 0.000 0.985 62 V HN 1.081 nan 8.190 nan 0.000 0.443 63 Q N 5.210 124.968 119.800 -0.069 0.000 2.295 63 Q HA 0.464 4.812 4.340 0.014 0.000 0.259 63 Q C -0.645 175.347 176.000 -0.012 0.000 0.976 63 Q CA 0.531 56.314 55.803 -0.034 0.000 0.923 63 Q CB 0.948 29.666 28.738 -0.033 0.000 1.185 63 Q HN 0.701 nan 8.270 nan 0.000 0.410 64 M N 4.274 123.875 119.600 0.002 0.000 2.472 64 M HA 0.521 5.010 4.480 0.014 0.000 0.331 64 M C -0.706 175.605 176.300 0.018 0.000 1.170 64 M CA -0.581 54.726 55.300 0.011 0.000 1.009 64 M CB 1.497 34.107 32.600 0.016 0.000 1.672 64 M HN 0.552 nan 8.290 nan 0.000 0.453 65 I N 3.904 124.489 120.570 0.025 0.000 2.503 65 I HA 0.314 4.492 4.170 0.014 0.000 0.282 65 I C -1.515 174.627 176.117 0.042 0.000 1.059 65 I CA -0.550 60.769 61.300 0.032 0.000 1.081 65 I CB 1.270 39.289 38.000 0.032 0.000 1.210 65 I HN 0.449 nan 8.210 nan 0.000 0.450 66 L N 6.126 127.373 121.223 0.040 0.000 2.325 66 L HA 0.533 4.881 4.340 0.014 0.000 0.278 66 L C -0.220 176.677 176.870 0.046 0.000 1.023 66 L CA -0.600 54.264 54.840 0.041 0.000 0.811 66 L CB 1.012 43.088 42.059 0.028 0.000 1.249 66 L HN 0.289 nan 8.230 nan 0.000 0.431 67 K N 1.036 121.467 120.400 0.052 0.000 2.213 67 K HA 0.810 5.139 4.320 0.014 0.000 0.270 67 K C -0.172 176.416 176.600 -0.020 0.000 1.002 67 K CA -0.364 55.953 56.287 0.050 0.000 0.868 67 K CB 1.836 34.411 32.500 0.125 0.000 1.093 67 K HN 0.675 nan 8.250 nan 0.000 0.454 68 T N -0.245 114.292 114.554 -0.029 0.000 2.637 68 T HA 0.572 4.931 4.350 0.014 0.000 0.303 68 T C -1.243 173.423 174.700 -0.057 0.000 1.288 68 T CA -0.537 61.516 62.100 -0.079 0.000 1.040 68 T CB 0.672 69.515 68.868 -0.040 0.000 1.644 68 T HN 0.637 nan 8.240 nan 0.000 0.480 69 T N -0.779 113.744 114.554 -0.052 0.000 2.940 69 T HA 0.549 4.907 4.350 0.014 0.000 0.288 69 T C 1.324 176.063 174.700 0.064 0.000 1.033 69 T CA -0.039 62.062 62.100 0.001 0.000 1.033 69 T CB 1.209 70.074 68.868 -0.005 0.000 1.079 69 T HN 0.519 nan 8.240 nan 0.000 0.496 70 V N 1.606 121.550 119.914 0.050 0.000 2.469 70 V HA -0.155 3.974 4.120 0.014 0.000 0.251 70 V C 2.448 178.572 176.094 0.050 0.000 1.064 70 V CA 2.833 65.159 62.300 0.044 0.000 1.066 70 V CB -1.106 30.734 31.823 0.028 0.000 0.667 70 V HN 1.085 nan 8.190 nan 0.000 0.461 71 S N -1.903 113.843 115.700 0.077 0.000 2.489 71 S HA -0.091 4.388 4.470 0.014 0.000 0.228 71 S C 1.662 176.221 174.600 -0.068 0.000 0.995 71 S CA 1.064 59.274 58.200 0.016 0.000 0.934 71 S CB -0.511 62.701 63.200 0.020 0.000 0.771 71 S HN 0.849 nan 8.310 nan 0.000 0.522 72 H N 1.100 120.155 119.070 -0.024 0.000 2.874 72 H HA 0.145 4.710 4.556 0.014 0.000 0.264 72 H C 2.269 177.588 175.328 -0.015 0.000 1.007 72 H CA 0.664 56.697 56.048 -0.024 0.000 1.207 72 H CB 0.144 29.883 29.762 -0.038 0.000 1.487 72 H HN 0.715 nan 8.280 nan 0.000 0.505 73 Q N 1.230 121.088 119.800 0.097 0.000 2.133 73 Q HA -0.284 4.064 4.340 0.014 0.000 0.208 73 Q C 2.065 178.087 176.000 0.038 0.000 0.991 73 Q CA 1.915 57.752 55.803 0.057 0.000 0.867 73 Q CB -0.138 28.624 28.738 0.040 0.000 0.911 73 Q HN 0.173 nan 8.270 nan 0.000 0.417 74 Q N 1.003 120.816 119.800 0.021 0.000 2.046 74 Q HA -0.072 4.277 4.340 0.014 0.000 0.200 74 Q C 2.154 178.163 176.000 0.015 0.000 0.975 74 Q CA 2.214 58.024 55.803 0.011 0.000 0.836 74 Q CB -0.700 28.036 28.738 -0.004 0.000 0.896 74 Q HN 0.518 nan 8.270 nan 0.000 0.428 75 A N 0.328 123.153 122.820 0.009 0.000 1.883 75 A HA -0.169 4.160 4.320 0.014 0.000 0.217 75 A C 2.042 179.651 177.584 0.041 0.000 1.186 75 A CA 1.631 53.678 52.037 0.016 0.000 0.624 75 A CB -1.021 17.980 19.000 0.001 0.000 0.822 75 A HN 0.484 nan 8.150 nan 0.000 0.444 76 L N -0.782 120.472 121.223 0.053 0.000 1.989 76 L HA -0.148 4.201 4.340 0.014 0.000 0.211 76 L C 2.208 179.109 176.870 0.051 0.000 1.071 76 L CA 1.884 56.755 54.840 0.053 0.000 0.749 76 L CB -0.751 41.338 42.059 0.050 0.000 0.890 76 L HN 0.262 nan 8.230 nan 0.000 0.431 77 L N 0.084 121.333 121.223 0.042 0.000 2.013 77 L HA -0.267 4.081 4.340 0.014 0.000 0.212 77 L C 2.624 179.521 176.870 0.044 0.000 1.073 77 L CA 2.072 56.935 54.840 0.038 0.000 0.753 77 L CB -1.069 41.006 42.059 0.027 0.000 0.890 77 L HN 0.451 nan 8.230 nan 0.000 0.432 78 E N -2.102 118.122 120.200 0.041 0.000 2.150 78 E HA -0.244 4.114 4.350 0.014 0.000 0.193 78 E C 2.369 179.010 176.600 0.069 0.000 0.985 78 E CA 1.322 57.746 56.400 0.041 0.000 0.814 78 E CB -0.472 29.244 29.700 0.028 0.000 0.752 78 E HN 0.588 nan 8.360 nan 0.000 0.466 79 C N 0.856 120.214 119.300 0.097 0.000 2.446 79 C HA -0.056 4.412 4.460 0.014 0.000 0.277 79 C C 2.550 177.687 174.990 0.245 0.000 1.275 79 C CA 0.439 59.566 59.018 0.182 0.000 1.727 79 C CB -0.953 26.865 27.740 0.130 0.000 2.010 79 C HN 0.365 nan 8.230 nan 0.000 0.486 80 L N 0.797 122.108 121.223 0.147 0.000 2.046 80 L HA -0.153 4.195 4.340 0.014 0.000 0.208 80 L C 2.820 179.791 176.870 0.168 0.000 1.077 80 L CA 1.978 56.908 54.840 0.149 0.000 0.747 80 L CB -0.768 41.353 42.059 0.103 0.000 0.896 80 L HN 0.385 nan 8.230 nan 0.000 0.432 81 K N -0.175 120.288 120.400 0.106 0.000 2.057 81 K HA -0.155 4.174 4.320 0.014 0.000 0.207 81 K C 2.250 178.887 176.600 0.062 0.000 1.049 81 K CA 1.662 57.989 56.287 0.068 0.000 0.931 81 K CB 0.036 32.553 32.500 0.028 0.000 0.714 81 K HN 0.168 nan 8.250 nan 0.000 0.440 82 S N 0.041 115.756 115.700 0.025 0.000 2.383 82 S HA -0.141 4.338 4.470 0.014 0.000 0.229 82 S C 1.317 175.773 174.600 -0.239 0.000 1.030 82 S CA 1.444 59.567 58.200 -0.129 0.000 1.002 82 S CB -0.269 62.794 63.200 -0.230 0.000 0.829 82 S HN 0.486 nan 8.310 nan 0.000 0.467 83 H N -1.023 118.081 119.070 0.057 0.000 2.586 83 H HA 0.253 4.817 4.556 0.014 0.000 0.273 83 H C 0.620 175.979 175.328 0.051 0.000 0.997 83 H CA -0.070 56.003 56.048 0.042 0.000 1.177 83 H CB 0.103 29.875 29.762 0.017 0.000 1.471 83 H HN 0.277 nan 8.280 nan 0.000 0.538 84 H N 2.983 122.096 119.070 0.073 0.000 2.683 84 H HA 0.019 4.583 4.556 0.014 0.000 0.339 84 H C -1.380 173.959 175.328 0.017 0.000 1.081 84 H CA -1.986 54.072 56.048 0.018 0.000 1.432 84 H CB 1.497 31.263 29.762 0.006 0.000 1.462 84 H HN 0.167 nan 8.280 nan 0.000 0.557 85 P HA -0.110 nan 4.420 nan 0.000 0.223 85 P C -0.054 177.480 177.300 0.389 0.000 1.151 85 P CA 0.776 63.976 63.100 0.167 0.000 0.787 85 P CB 0.320 32.026 31.700 0.010 0.000 0.788 86 Y N 0.415 120.935 120.300 0.366 0.000 2.307 86 Y HA 0.179 4.738 4.550 0.014 0.000 0.324 86 Y C 2.031 177.918 175.900 -0.021 0.000 1.238 86 Y CA -1.171 56.973 58.100 0.072 0.000 1.280 86 Y CB 0.455 38.871 38.460 -0.073 0.000 1.248 86 Y HN -0.140 nan 8.280 nan 0.000 0.508 87 Q N 0.932 120.784 119.800 0.087 0.000 2.083 87 Q HA -0.033 4.315 4.340 0.014 0.000 0.198 87 Q C -0.013 176.000 176.000 0.022 0.000 0.969 87 Q CA 1.595 57.431 55.803 0.055 0.000 0.838 87 Q CB 0.030 28.812 28.738 0.075 0.000 0.900 87 Q HN 0.674 nan 8.270 nan 0.000 0.436 88 T N 3.402 117.948 114.554 -0.013 0.000 3.390 88 T HA 0.366 4.725 4.350 0.014 0.000 0.351 88 T C -2.559 172.071 174.700 -0.116 0.000 1.759 88 T CA -1.184 60.902 62.100 -0.024 0.000 1.561 88 T CB 1.005 69.915 68.868 0.070 0.000 1.011 88 T HN 0.282 nan 8.240 nan 0.000 0.689 89 P HA 0.208 nan 4.420 nan 0.000 0.274 89 P C -0.234 176.948 177.300 -0.198 0.000 1.231 89 P CA -0.436 62.432 63.100 -0.386 0.000 0.790 89 P CB 1.177 32.333 31.700 -0.906 0.000 0.951 90 E N 2.103 122.213 120.200 -0.149 0.000 2.220 90 E HA 0.174 4.532 4.350 0.014 0.000 0.272 90 E C -0.934 175.642 176.600 -0.041 0.000 1.099 90 E CA -0.119 56.238 56.400 -0.072 0.000 0.907 90 E CB -0.150 29.523 29.700 -0.045 0.000 1.022 90 E HN 0.378 nan 8.360 nan 0.000 0.428 91 L N 6.903 128.111 121.223 -0.026 0.000 2.471 91 L HA 0.416 4.765 4.340 0.014 0.000 0.263 91 L C -0.871 176.001 176.870 0.003 0.000 0.985 91 L CA -0.454 54.384 54.840 -0.004 0.000 0.868 91 L CB 0.900 42.957 42.059 -0.003 0.000 1.203 91 L HN 0.474 nan 8.230 nan 0.000 0.429 92 L N 3.411 124.639 121.223 0.010 0.000 2.370 92 L HA 0.718 5.067 4.340 0.014 0.000 0.266 92 L C -0.630 176.251 176.870 0.018 0.000 1.002 92 L CA -1.046 53.801 54.840 0.013 0.000 0.818 92 L CB 2.835 44.901 42.059 0.012 0.000 1.325 92 L HN 0.139 nan 8.230 nan 0.000 0.418 93 V N 3.635 123.560 119.914 0.019 0.000 2.417 93 V HA 0.501 4.629 4.120 0.014 0.000 0.291 93 V C -0.154 175.953 176.094 0.023 0.000 1.024 93 V CA -0.470 61.843 62.300 0.022 0.000 0.861 93 V CB 1.817 33.653 31.823 0.022 0.000 0.985 93 V HN 0.481 nan 8.190 nan 0.000 0.436 94 L N 6.741 127.980 121.223 0.026 0.000 2.346 94 L HA 0.617 4.965 4.340 0.014 0.000 0.274 94 L C -2.432 174.456 176.870 0.031 0.000 1.007 94 L CA -1.805 53.051 54.840 0.027 0.000 0.818 94 L CB 2.816 44.892 42.059 0.028 0.000 1.284 94 L HN 0.411 nan 8.230 nan 0.000 0.424 95 P HA 0.164 nan 4.420 nan 0.000 0.284 95 P C -0.832 176.492 177.300 0.041 0.000 1.253 95 P CA -0.380 62.740 63.100 0.034 0.000 0.800 95 P CB 2.037 33.756 31.700 0.031 0.000 0.961 96 V N 3.717 123.658 119.914 0.045 0.000 2.318 96 V HA 0.088 4.217 4.120 0.014 0.000 0.271 96 V C 1.810 177.941 176.094 0.061 0.000 1.030 96 V CA 0.127 62.461 62.300 0.056 0.000 0.844 96 V CB 0.317 32.175 31.823 0.059 0.000 1.015 96 V HN 0.714 nan 8.190 nan 0.000 0.460 97 T N 0.389 114.989 114.554 0.077 0.000 3.055 97 T HA 0.035 4.393 4.350 0.014 0.000 0.265 97 T C 0.564 175.359 174.700 0.159 0.000 1.111 97 T CA 0.670 62.826 62.100 0.092 0.000 1.118 97 T CB 0.003 68.919 68.868 0.079 0.000 0.909 97 T HN 0.663 nan 8.240 nan 0.000 0.501 98 H N -0.827 118.263 119.070 0.033 0.000 3.094 98 H HA 0.522 5.093 4.556 0.025 0.000 0.335 98 H C -1.178 174.178 175.328 0.047 0.000 1.254 98 H CA -0.066 56.004 56.048 0.036 0.000 1.240 98 H CB 1.689 31.467 29.762 0.027 0.000 1.936 98 H HN 0.386 nan 8.280 nan 0.000 0.536 99 G N 1.693 110.214 108.800 -0.465 0.000 2.559 99 G HA2 0.231 4.200 3.960 0.014 0.000 0.291 99 G HA3 0.231 4.200 3.960 0.014 0.000 0.291 99 G C -1.526 173.233 174.900 -0.235 0.000 1.424 99 G CA -0.825 44.167 45.100 -0.179 0.000 0.786 99 G HN 0.561 nan 8.290 nan 0.000 0.485 100 D N -0.339 120.047 120.400 -0.025 0.000 2.417 100 D HA 0.356 5.004 4.640 0.014 0.000 0.250 100 D C 1.732 178.061 176.300 0.047 0.000 1.166 100 D CA 0.581 54.593 54.000 0.021 0.000 0.881 100 D CB 0.958 41.802 40.800 0.073 0.000 1.164 100 D HN 0.207 nan 8.370 nan 0.000 0.467 101 T N 2.786 117.346 114.554 0.010 0.000 2.635 101 T HA -0.195 4.164 4.350 0.014 0.000 0.267 101 T C 1.106 175.842 174.700 0.060 0.000 1.040 101 T CA 1.395 63.507 62.100 0.019 0.000 1.156 101 T CB -0.215 68.661 68.868 0.013 0.000 0.863 101 T HN 0.524 nan 8.240 nan 0.000 0.430 102 D N -0.095 120.353 120.400 0.080 0.000 2.123 102 D HA -0.097 4.551 4.640 0.014 0.000 0.196 102 D C 1.809 178.209 176.300 0.166 0.000 0.992 102 D CA 1.110 55.171 54.000 0.101 0.000 0.833 102 D CB -0.408 40.442 40.800 0.084 0.000 0.954 102 D HN 0.424 nan 8.370 nan 0.000 0.455 103 Y N 1.449 121.796 120.300 0.078 0.000 2.200 103 Y HA -0.097 4.454 4.550 0.002 0.000 0.290 103 Y C 2.290 178.314 175.900 0.208 0.000 1.137 103 Y CA 1.049 59.240 58.100 0.153 0.000 1.163 103 Y CB -0.325 38.187 38.460 0.086 0.000 0.988 103 Y HN -0.099 nan 8.280 nan 0.000 0.518 104 L N -1.246 120.044 121.223 0.111 0.000 2.093 104 L HA -0.221 4.127 4.340 0.014 0.000 0.208 104 L C 2.435 179.273 176.870 -0.053 0.000 1.085 104 L CA 1.453 56.294 54.840 0.002 0.000 0.755 104 L CB -0.756 41.314 42.059 0.019 0.000 0.904 104 L HN 0.113 nan 8.230 nan 0.000 0.435 105 S N -0.780 114.920 115.700 -0.001 0.000 2.368 105 S HA -0.229 4.249 4.470 0.014 0.000 0.225 105 S C 1.530 176.106 174.600 -0.039 0.000 1.030 105 S CA 1.393 59.584 58.200 -0.014 0.000 0.999 105 S CB -0.446 62.770 63.200 0.026 0.000 0.844 105 S HN 0.592 nan 8.310 nan 0.000 0.459 106 W N 2.012 123.211 121.300 -0.169 0.000 2.363 106 W HA -0.027 4.633 4.660 0.001 0.000 0.296 106 W C 1.700 178.060 176.519 -0.264 0.000 1.212 106 W CA 0.536 57.760 57.345 -0.201 0.000 1.260 106 W CB -0.515 28.811 29.460 -0.224 0.000 1.131 106 W HN 0.182 nan 8.180 nan 0.000 0.530 107 L N 1.612 122.523 121.223 -0.520 0.000 2.017 107 L HA -0.255 4.094 4.340 0.014 0.000 0.208 107 L C 2.305 178.834 176.870 -0.568 0.000 1.073 107 L CA 2.142 56.561 54.840 -0.702 0.000 0.745 107 L CB -1.345 40.474 42.059 -0.400 0.000 0.894 107 L HN 0.054 nan 8.230 nan 0.000 0.432 108 N N -0.632 117.852 118.700 -0.360 0.000 2.084 108 N HA -0.169 4.579 4.740 0.014 0.000 0.190 108 N C 1.777 177.108 175.510 -0.298 0.000 1.030 108 N CA 1.501 54.384 53.050 -0.278 0.000 0.849 108 N CB -0.164 38.226 38.487 -0.161 0.000 1.012 108 N HN 0.439 nan 8.380 nan 0.000 0.423 109 A N 1.081 123.726 122.820 -0.292 0.000 1.917 109 A HA -0.166 4.162 4.320 0.014 0.000 0.219 109 A C 2.490 179.882 177.584 -0.320 0.000 1.182 109 A CA 1.969 53.858 52.037 -0.246 0.000 0.633 109 A CB -0.785 18.104 19.000 -0.185 0.000 0.819 109 A HN 0.296 nan 8.150 nan 0.000 0.448 110 S N -0.407 114.968 115.700 -0.541 0.000 2.383 110 S HA -0.037 4.442 4.470 0.014 0.000 0.229 110 S C 1.002 175.388 174.600 -0.357 0.000 1.030 110 S CA 0.816 58.703 58.200 -0.521 0.000 1.002 110 S CB -0.543 62.148 63.200 -0.849 0.000 0.829 110 S HN 0.472 nan 8.310 nan 0.000 0.467 111 L N 0.000 120.995 121.223 -0.379 0.000 2.949 111 L HA 0.000 4.349 4.340 0.014 0.000 0.249 111 L CA 0.000 54.628 54.840 -0.354 0.000 0.813 111 L CB 0.000 41.677 42.059 -0.636 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502