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 1fb6_1_B DATA FIRST_RESID 9 DATA SEQUENCE VQDVNDSSWK EFVLESEVPV MVDFWAPWCG PCKLIAPVID ELAKEYSGKI DATA SEQUENCE AVYKLNTDEA PGIATQYNIR SIPTVLFFKN GERKESIIGA VPKSTLTDSI DATA SEQUENCE EKYL 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.090 176.094 -0.007 0.000 1.182 9 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 9 V CB 0.000 31.767 31.823 -0.094 0.000 1.184 10 Q N 2.548 122.375 119.800 0.045 0.000 2.373 10 Q HA 0.275 4.614 4.340 -0.002 0.000 0.255 10 Q C -0.619 175.548 176.000 0.279 0.000 0.980 10 Q CA -0.268 55.644 55.803 0.181 0.000 0.882 10 Q CB 0.952 29.860 28.738 0.283 0.000 1.249 10 Q HN 0.730 nan 8.270 nan 0.000 0.438 11 D N 1.352 121.892 120.400 0.233 0.000 2.312 11 D HA 0.348 4.986 4.640 -0.002 0.000 0.248 11 D C -0.926 175.468 176.300 0.156 0.000 1.086 11 D CA -0.230 53.892 54.000 0.203 0.000 0.948 11 D CB 1.781 42.677 40.800 0.161 0.000 1.162 11 D HN 0.240 nan 8.370 nan 0.000 0.446 12 V N 0.997 120.958 119.914 0.078 0.000 3.007 12 V HA 0.536 4.654 4.120 -0.002 0.000 0.311 12 V C -1.275 174.810 176.094 -0.014 0.000 1.120 12 V CA -0.479 61.782 62.300 -0.065 0.000 0.980 12 V CB 2.152 33.902 31.823 -0.122 0.000 1.033 12 V HN 0.871 nan 8.190 nan 0.000 0.429 13 N N 1.776 120.443 118.700 -0.054 0.000 3.387 13 N HA 0.450 5.189 4.740 -0.002 0.000 0.322 13 N C 0.148 175.655 175.510 -0.004 0.000 1.588 13 N CA -0.414 52.621 53.050 -0.026 0.000 0.778 13 N CB 0.419 38.874 38.487 -0.053 0.000 1.883 13 N HN 0.355 nan 8.380 nan 0.000 0.628 14 D N -0.410 119.967 120.400 -0.038 0.000 2.221 14 D HA -0.084 4.555 4.640 -0.002 0.000 0.204 14 D C 0.919 177.207 176.300 -0.021 0.000 0.982 14 D CA 1.372 55.348 54.000 -0.040 0.000 0.857 14 D CB -0.137 40.628 40.800 -0.058 0.000 0.934 14 D HN 0.484 nan 8.370 nan 0.000 0.475 15 S N -0.020 115.647 115.700 -0.055 0.000 2.425 15 S HA -0.057 4.412 4.470 -0.002 0.000 0.225 15 S C 1.988 176.510 174.600 -0.130 0.000 1.024 15 S CA 0.761 58.916 58.200 -0.076 0.000 0.951 15 S CB 0.221 63.369 63.200 -0.086 0.000 0.796 15 S HN 0.312 nan 8.310 nan 0.000 0.498 16 S N 0.058 115.615 115.700 -0.239 0.000 2.540 16 S HA 0.113 4.582 4.470 -0.002 0.000 0.218 16 S C 1.228 175.600 174.600 -0.379 0.000 0.977 16 S CA -0.631 57.268 58.200 -0.501 0.000 0.918 16 S CB -0.431 62.114 63.200 -1.092 0.000 0.806 16 S HN 0.686 nan 8.310 nan 0.000 0.496 17 W N 3.097 124.209 121.300 -0.313 0.000 2.311 17 W HA -0.178 4.481 4.660 -0.002 0.000 0.326 17 W C 1.694 178.110 176.519 -0.172 0.000 1.239 17 W CA 1.690 58.896 57.345 -0.232 0.000 1.258 17 W CB -0.507 28.877 29.460 -0.128 0.000 1.165 17 W HN 0.327 nan 8.180 nan 0.000 0.466 18 K N -0.014 120.438 120.400 0.087 0.000 2.034 18 K HA -0.309 4.009 4.320 -0.002 0.000 0.214 18 K C 2.120 178.670 176.600 -0.084 0.000 1.051 18 K CA 2.383 58.673 56.287 0.006 0.000 0.931 18 K CB -0.674 31.865 32.500 0.065 0.000 0.715 18 K HN 0.248 nan 8.250 nan 0.000 0.446 19 E N -0.436 119.742 120.200 -0.036 0.000 2.047 19 E HA -0.172 4.176 4.350 -0.002 0.000 0.191 19 E C 1.938 178.614 176.600 0.127 0.000 0.987 19 E CA 1.123 57.556 56.400 0.055 0.000 0.799 19 E CB 0.026 29.804 29.700 0.131 0.000 0.752 19 E HN 0.153 nan 8.360 nan 0.000 0.449 20 F N -0.011 119.744 119.950 -0.326 0.000 2.187 20 F HA -0.069 4.457 4.527 -0.002 0.000 0.295 20 F C 2.177 177.674 175.800 -0.505 0.000 1.091 20 F CA 0.556 58.276 58.000 -0.466 0.000 1.308 20 F CB -0.639 37.864 39.000 -0.829 0.000 1.030 20 F HN -0.040 nan 8.300 nan 0.000 0.487 21 V N -0.408 119.195 119.914 -0.518 0.000 2.391 21 V HA -0.104 4.015 4.120 -0.002 0.000 0.237 21 V C 2.327 178.079 176.094 -0.570 0.000 1.046 21 V CA 0.864 62.718 62.300 -0.743 0.000 1.053 21 V CB -0.731 30.079 31.823 -1.688 0.000 0.704 21 V HN 0.139 nan 8.190 nan 0.000 0.475 22 L N 0.002 120.888 121.223 -0.562 0.000 2.201 22 L HA -0.085 4.254 4.340 -0.002 0.000 0.212 22 L C 2.018 178.818 176.870 -0.117 0.000 1.105 22 L CA 1.509 56.183 54.840 -0.278 0.000 0.775 22 L CB -0.434 41.539 42.059 -0.143 0.000 0.913 22 L HN 0.428 nan 8.230 nan 0.000 0.440 23 E N -0.721 119.416 120.200 -0.104 0.000 2.476 23 E HA 0.052 4.401 4.350 -0.002 0.000 0.196 23 E C 0.621 177.200 176.600 -0.036 0.000 1.029 23 E CA -0.270 56.105 56.400 -0.043 0.000 0.896 23 E CB 0.577 30.265 29.700 -0.021 0.000 1.012 23 E HN 0.140 nan 8.360 nan 0.000 0.475 24 S N 0.904 116.572 115.700 -0.052 0.000 2.560 24 S HA -0.036 4.433 4.470 -0.002 0.000 0.284 24 S C 1.022 175.617 174.600 -0.010 0.000 1.327 24 S CA -0.021 58.162 58.200 -0.028 0.000 1.055 24 S CB 0.763 63.954 63.200 -0.015 0.000 0.868 24 S HN 0.191 nan 8.310 nan 0.000 0.506 25 E N 1.392 121.588 120.200 -0.007 0.000 2.371 25 E HA 0.039 4.388 4.350 -0.002 0.000 0.194 25 E C 0.536 177.142 176.600 0.010 0.000 1.012 25 E CA 0.438 56.839 56.400 0.002 0.000 0.860 25 E CB 0.311 30.009 29.700 -0.002 0.000 0.811 25 E HN 0.611 nan 8.360 nan 0.000 0.502 26 V N -1.844 118.076 119.914 0.010 0.000 3.019 26 V HA 0.507 4.625 4.120 -0.002 0.000 0.317 26 V C -2.810 173.302 176.094 0.030 0.000 1.094 26 V CA -3.043 59.269 62.300 0.020 0.000 1.000 26 V CB 1.472 33.303 31.823 0.014 0.000 1.060 26 V HN -0.227 nan 8.190 nan 0.000 0.443 27 P HA 0.272 nan 4.420 nan 0.000 0.268 27 P C -0.884 176.458 177.300 0.070 0.000 1.208 27 P CA 0.153 63.285 63.100 0.053 0.000 0.777 27 P CB 0.573 32.311 31.700 0.063 0.000 0.875 28 V N 3.370 123.349 119.914 0.108 0.000 2.656 28 V HA 0.488 4.607 4.120 -0.002 0.000 0.307 28 V C -0.165 175.998 176.094 0.114 0.000 1.051 28 V CA -0.570 61.792 62.300 0.103 0.000 0.893 28 V CB 1.837 33.714 31.823 0.090 0.000 0.999 28 V HN 0.537 nan 8.190 nan 0.000 0.426 29 M N 5.166 124.764 119.600 -0.003 0.000 2.125 29 M HA 0.672 5.151 4.480 -0.002 0.000 0.321 29 M C -1.801 174.443 176.300 -0.093 0.000 0.983 29 M CA -0.433 54.740 55.300 -0.210 0.000 0.934 29 M CB 1.459 33.883 32.600 -0.293 0.000 1.542 29 M HN 0.480 nan 8.290 nan 0.000 0.424 30 V N 4.082 123.986 119.914 -0.018 0.000 2.417 30 V HA 0.343 4.462 4.120 -0.002 0.000 0.291 30 V C -0.779 175.368 176.094 0.089 0.000 1.024 30 V CA -0.619 61.723 62.300 0.070 0.000 0.861 30 V CB 1.758 33.684 31.823 0.172 0.000 0.985 30 V HN 0.817 nan 8.190 nan 0.000 0.436 31 D N 3.547 123.968 120.400 0.034 0.000 2.280 31 D HA 0.469 5.108 4.640 -0.002 0.000 0.236 31 D C -0.947 175.438 176.300 0.143 0.000 1.082 31 D CA -0.157 53.911 54.000 0.114 0.000 0.834 31 D CB 0.752 41.577 40.800 0.042 0.000 1.100 31 D HN 0.235 nan 8.370 nan 0.000 0.486 32 F N 4.946 125.001 119.950 0.174 0.000 2.408 32 F HA 0.521 5.047 4.527 -0.002 0.000 0.344 32 F C 0.105 176.032 175.800 0.211 0.000 1.112 32 F CA -0.508 57.599 58.000 0.179 0.000 1.096 32 F CB 0.792 39.847 39.000 0.091 0.000 1.129 32 F HN 0.372 nan 8.300 nan 0.000 0.486 33 W N 1.648 122.972 121.300 0.039 0.000 2.940 33 W HA 0.883 5.542 4.660 -0.002 0.000 0.394 33 W C -2.070 174.327 176.519 -0.203 0.000 1.155 33 W CA -1.832 55.456 57.345 -0.094 0.000 1.165 33 W CB 1.240 30.641 29.460 -0.098 0.000 1.492 33 W HN 0.756 nan 8.180 nan 0.000 0.593 34 A N 0.478 122.927 122.820 -0.618 0.000 2.605 34 A HA 0.613 4.931 4.320 -0.002 0.000 0.294 34 A C -2.483 174.698 177.584 -0.672 0.000 1.062 34 A CA -1.017 50.360 52.037 -1.101 0.000 0.682 34 A CB 1.325 19.494 19.000 -1.384 0.000 1.278 34 A HN 0.207 nan 8.150 nan 0.000 0.410 35 P HA -0.135 nan 4.420 nan 0.000 0.216 35 P C 1.258 178.562 177.300 0.007 0.000 1.150 35 P CA 1.918 65.014 63.100 -0.006 0.000 0.837 35 P CB -0.006 31.726 31.700 0.054 0.000 0.786 36 W N -1.798 119.534 121.300 0.053 0.000 2.905 36 W HA 0.192 4.851 4.660 -0.002 0.000 0.251 36 W C 0.158 176.716 176.519 0.065 0.000 1.305 36 W CA -0.443 56.932 57.345 0.049 0.000 1.465 36 W CB -1.576 27.894 29.460 0.017 0.000 1.122 36 W HN -0.094 nan 8.180 nan 0.000 0.659 37 C N 4.100 123.209 119.300 -0.318 0.000 2.624 37 C HA 0.483 4.942 4.460 -0.002 0.000 0.397 37 C C 2.148 177.150 174.990 0.021 0.000 1.331 37 C CA 0.763 59.672 59.018 -0.181 0.000 1.716 37 C CB -0.037 27.444 27.740 -0.432 0.000 2.452 37 C HN 0.482 nan 8.230 nan 0.000 0.586 38 G N 6.507 115.365 108.800 0.097 0.000 2.434 38 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.214 38 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.214 38 G C -0.624 174.310 174.900 0.057 0.000 1.202 38 G CA 0.905 46.055 45.100 0.084 0.000 0.788 38 G HN 0.657 nan 8.290 nan 0.000 0.539 39 P HA 0.015 nan 4.420 nan 0.000 0.222 39 P C 1.635 178.955 177.300 0.034 0.000 1.147 39 P CA 0.613 63.739 63.100 0.043 0.000 0.790 39 P CB -0.097 31.631 31.700 0.048 0.000 0.780 40 C N -0.945 118.377 119.300 0.036 0.000 2.419 40 C HA -0.070 4.388 4.460 -0.002 0.000 0.281 40 C C 2.417 177.411 174.990 0.005 0.000 1.336 40 C CA 0.759 59.801 59.018 0.040 0.000 1.770 40 C CB -1.278 26.517 27.740 0.090 0.000 1.929 40 C HN 0.205 nan 8.230 nan 0.000 0.509 41 K N 1.126 121.533 120.400 0.012 0.000 2.026 41 K HA -0.037 4.281 4.320 -0.002 0.000 0.208 41 K C 1.716 178.302 176.600 -0.024 0.000 1.048 41 K CA 1.300 57.581 56.287 -0.010 0.000 0.929 41 K CB -0.403 32.105 32.500 0.013 0.000 0.713 41 K HN 0.443 nan 8.250 nan 0.000 0.439 42 L N -0.009 121.209 121.223 -0.007 0.000 2.313 42 L HA 0.058 4.397 4.340 -0.002 0.000 0.214 42 L C 2.120 178.981 176.870 -0.015 0.000 1.119 42 L CA 0.506 55.340 54.840 -0.009 0.000 0.809 42 L CB -0.080 41.981 42.059 0.004 0.000 0.933 42 L HN 0.175 nan 8.230 nan 0.000 0.449 43 I N -0.465 120.096 120.570 -0.016 0.000 3.226 43 I HA -0.079 4.090 4.170 -0.002 0.000 0.277 43 I C 2.522 178.610 176.117 -0.048 0.000 1.243 43 I CA 0.422 61.712 61.300 -0.017 0.000 1.459 43 I CB 0.168 38.170 38.000 0.003 0.000 1.093 43 I HN 0.147 nan 8.210 nan 0.000 0.453 44 A N 2.104 124.873 122.820 -0.085 0.000 1.917 44 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 44 A C -0.273 177.243 177.584 -0.114 0.000 1.182 44 A CA 1.801 53.749 52.037 -0.148 0.000 0.633 44 A CB -1.958 16.908 19.000 -0.222 0.000 0.819 44 A HN 0.347 nan 8.150 nan 0.000 0.448 45 P HA -0.034 nan 4.420 nan 0.000 0.223 45 P C 1.445 178.720 177.300 -0.042 0.000 1.151 45 P CA 0.816 63.879 63.100 -0.062 0.000 0.787 45 P CB -0.005 31.667 31.700 -0.046 0.000 0.788 46 V N -0.150 119.745 119.914 -0.031 0.000 2.379 46 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 46 V C 2.275 178.365 176.094 -0.006 0.000 1.044 46 V CA 1.399 63.694 62.300 -0.008 0.000 1.036 46 V CB -0.994 30.832 31.823 0.005 0.000 0.664 46 V HN 0.040 nan 8.190 nan 0.000 0.453 47 I N 0.411 120.964 120.570 -0.029 0.000 2.226 47 I HA -0.204 3.965 4.170 -0.002 0.000 0.245 47 I C 2.290 178.383 176.117 -0.040 0.000 1.100 47 I CA 1.632 62.911 61.300 -0.036 0.000 1.374 47 I CB -1.301 36.656 38.000 -0.071 0.000 1.057 47 I HN 0.335 nan 8.210 nan 0.000 0.413 48 D N 1.091 121.457 120.400 -0.057 0.000 2.097 48 D HA -0.193 4.446 4.640 -0.002 0.000 0.195 48 D C 2.124 178.404 176.300 -0.034 0.000 0.989 48 D CA 1.386 55.351 54.000 -0.057 0.000 0.827 48 D CB -0.150 40.609 40.800 -0.068 0.000 0.966 48 D HN 0.580 nan 8.370 nan 0.000 0.456 49 E N 0.567 120.754 120.200 -0.022 0.000 2.150 49 E HA -0.108 4.241 4.350 -0.002 0.000 0.193 49 E C 2.327 178.933 176.600 0.010 0.000 0.985 49 E CA 0.532 56.924 56.400 -0.014 0.000 0.814 49 E CB -0.432 29.261 29.700 -0.012 0.000 0.752 49 E HN 0.281 nan 8.360 nan 0.000 0.466 50 L N 0.920 122.177 121.223 0.055 0.000 2.156 50 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 50 L C 2.715 179.689 176.870 0.173 0.000 1.095 50 L CA 0.814 55.754 54.840 0.167 0.000 0.770 50 L CB -0.434 41.737 42.059 0.186 0.000 0.914 50 L HN 0.203 nan 8.230 nan 0.000 0.439 51 A N 0.362 123.218 122.820 0.059 0.000 1.902 51 A HA -0.198 4.120 4.320 -0.002 0.000 0.217 51 A C 2.339 179.925 177.584 0.003 0.000 1.181 51 A CA 1.548 53.595 52.037 0.016 0.000 0.623 51 A CB -0.258 18.711 19.000 -0.052 0.000 0.818 51 A HN 0.306 nan 8.150 nan 0.000 0.443 52 K N -0.629 119.759 120.400 -0.021 0.000 2.025 52 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 52 K C 2.133 178.685 176.600 -0.079 0.000 1.049 52 K CA 1.393 57.652 56.287 -0.047 0.000 0.933 52 K CB -0.157 32.313 32.500 -0.051 0.000 0.714 52 K HN 0.701 nan 8.250 nan 0.000 0.438 53 E N 0.194 120.322 120.200 -0.121 0.000 2.153 53 E HA -0.185 4.163 4.350 -0.002 0.000 0.194 53 E C 0.478 176.800 176.600 -0.463 0.000 0.988 53 E CA 1.166 57.381 56.400 -0.309 0.000 0.811 53 E CB 0.128 29.578 29.700 -0.417 0.000 0.746 53 E HN 0.355 nan 8.360 nan 0.000 0.466 54 Y N 0.360 120.652 120.300 -0.014 0.000 2.681 54 Y HA 0.268 4.816 4.550 -0.002 0.000 0.267 54 Y C 0.364 176.249 175.900 -0.024 0.000 1.166 54 Y CA -0.363 57.732 58.100 -0.009 0.000 1.209 54 Y CB 0.573 39.040 38.460 0.012 0.000 1.161 54 Y HN -0.132 nan 8.280 nan 0.000 0.534 55 S N 0.409 116.131 115.700 0.037 0.000 2.563 55 S HA 0.266 4.735 4.470 -0.002 0.000 0.294 55 S C 1.507 176.114 174.600 0.012 0.000 1.279 55 S CA 1.340 59.542 58.200 0.003 0.000 1.069 55 S CB 0.005 63.188 63.200 -0.028 0.000 0.828 55 S HN 0.988 nan 8.310 nan 0.000 0.497 56 G N 5.241 114.042 108.800 0.001 0.000 2.267 56 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.257 56 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.257 56 G C 1.061 175.978 174.900 0.027 0.000 0.998 56 G CA 0.626 45.729 45.100 0.004 0.000 0.620 56 G HN 0.631 nan 8.290 nan 0.000 0.529 57 K N 0.074 120.513 120.400 0.065 0.000 2.141 57 K HA 0.375 4.694 4.320 -0.002 0.000 0.202 57 K C 1.532 178.171 176.600 0.065 0.000 1.045 57 K CA 1.362 57.702 56.287 0.088 0.000 0.971 57 K CB 0.217 32.822 32.500 0.175 0.000 0.795 57 K HN 0.861 nan 8.250 nan 0.000 0.459 58 I N -3.090 117.518 120.570 0.064 0.000 3.074 58 I HA 0.623 4.792 4.170 -0.002 0.000 0.310 58 I C -1.307 174.794 176.117 -0.027 0.000 1.153 58 I CA -1.387 59.931 61.300 0.029 0.000 0.993 58 I CB 2.378 40.401 38.000 0.038 0.000 1.237 58 I HN -0.196 nan 8.210 nan 0.000 0.443 59 A N 3.736 126.512 122.820 -0.072 0.000 2.317 59 A HA 0.797 5.115 4.320 -0.002 0.000 0.327 59 A C -0.765 176.626 177.584 -0.322 0.000 1.178 59 A CA -0.601 51.298 52.037 -0.230 0.000 0.817 59 A CB 1.372 20.265 19.000 -0.180 0.000 1.189 59 A HN 0.564 nan 8.150 nan 0.000 0.489 60 V N 2.767 122.379 119.914 -0.503 0.000 2.495 60 V HA 0.567 4.686 4.120 -0.002 0.000 0.298 60 V C -1.114 174.610 176.094 -0.615 0.000 1.031 60 V CA -0.329 61.735 62.300 -0.394 0.000 0.871 60 V CB 0.929 32.631 31.823 -0.202 0.000 0.988 60 V HN 0.828 nan 8.190 nan 0.000 0.432 61 Y N 2.562 122.830 120.300 -0.054 0.000 2.605 61 Y HA 0.687 5.236 4.550 -0.002 0.000 0.343 61 Y C 0.052 175.928 175.900 -0.041 0.000 1.036 61 Y CA -1.270 56.811 58.100 -0.032 0.000 1.065 61 Y CB 2.082 40.528 38.460 -0.024 0.000 1.288 61 Y HN 0.609 nan 8.280 nan 0.000 0.481 62 K N 1.593 122.098 120.400 0.175 0.000 2.371 62 K HA 0.797 5.116 4.320 -0.002 0.000 0.251 62 K C -2.114 174.596 176.600 0.183 0.000 0.934 62 K CA -0.856 55.511 56.287 0.132 0.000 0.798 62 K CB 2.715 35.244 32.500 0.048 0.000 1.204 62 K HN 0.731 nan 8.250 nan 0.000 0.427 63 L N 2.521 123.802 121.223 0.098 0.000 2.376 63 L HA 0.374 4.713 4.340 -0.002 0.000 0.275 63 L C -1.235 175.560 176.870 -0.125 0.000 0.987 63 L CA -0.713 54.094 54.840 -0.055 0.000 0.828 63 L CB 1.757 43.579 42.059 -0.395 0.000 1.249 63 L HN 0.789 nan 8.230 nan 0.000 0.409 64 N N 2.387 120.952 118.700 -0.226 0.000 2.401 64 N HA 0.040 4.779 4.740 -0.002 0.000 0.255 64 N C 1.095 176.393 175.510 -0.354 0.000 1.110 64 N CA 0.448 53.091 53.050 -0.677 0.000 0.949 64 N CB 1.433 39.571 38.487 -0.581 0.000 1.110 64 N HN 0.800 nan 8.380 nan 0.000 0.490 65 T N 0.134 114.510 114.554 -0.297 0.000 2.929 65 T HA -0.111 4.238 4.350 -0.002 0.000 0.271 65 T C 0.888 175.559 174.700 -0.048 0.000 1.085 65 T CA 0.992 63.049 62.100 -0.071 0.000 1.125 65 T CB 0.074 68.962 68.868 0.033 0.000 0.874 65 T HN 0.322 nan 8.240 nan 0.000 0.494 66 D N 1.173 121.509 120.400 -0.106 0.000 2.183 66 D HA -0.018 4.620 4.640 -0.002 0.000 0.203 66 D C 2.239 178.511 176.300 -0.047 0.000 0.969 66 D CA 0.782 54.772 54.000 -0.018 0.000 0.842 66 D CB -0.049 40.754 40.800 0.004 0.000 0.957 66 D HN 0.466 nan 8.370 nan 0.000 0.484 67 E N -0.099 120.045 120.200 -0.094 0.000 2.318 67 E HA 0.142 4.491 4.350 -0.002 0.000 0.193 67 E C 0.449 177.017 176.600 -0.054 0.000 0.998 67 E CA 0.184 56.544 56.400 -0.066 0.000 0.859 67 E CB 0.635 30.293 29.700 -0.070 0.000 0.812 67 E HN 0.066 nan 8.360 nan 0.000 0.492 68 A N 2.206 124.991 122.820 -0.059 0.000 3.317 68 A HA 0.290 4.609 4.320 -0.002 0.000 0.307 68 A C -1.874 175.687 177.584 -0.038 0.000 1.003 68 A CA -0.981 51.024 52.037 -0.052 0.000 0.882 68 A CB 0.547 19.510 19.000 -0.062 0.000 1.136 68 A HN -0.128 nan 8.150 nan 0.000 0.488 69 P HA -0.120 nan 4.420 nan 0.000 0.222 69 P C 1.595 178.872 177.300 -0.039 0.000 1.147 69 P CA 1.747 64.836 63.100 -0.018 0.000 0.790 69 P CB 0.183 31.874 31.700 -0.015 0.000 0.780 70 G N 1.051 109.814 108.800 -0.061 0.000 2.433 70 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.216 70 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.216 70 G C 1.558 176.381 174.900 -0.129 0.000 1.186 70 G CA 0.460 45.506 45.100 -0.089 0.000 0.779 70 G HN 0.111 nan 8.290 nan 0.000 0.543 71 I N 2.028 122.501 120.570 -0.162 0.000 2.226 71 I HA -0.133 4.036 4.170 -0.002 0.000 0.245 71 I C 3.277 179.371 176.117 -0.038 0.000 1.100 71 I CA 1.181 62.333 61.300 -0.247 0.000 1.374 71 I CB -1.336 36.383 38.000 -0.469 0.000 1.057 71 I HN 0.262 nan 8.210 nan 0.000 0.413 72 A N 0.359 123.196 122.820 0.029 0.000 1.940 72 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 72 A C 2.438 180.017 177.584 -0.009 0.000 1.176 72 A CA 2.457 54.534 52.037 0.068 0.000 0.631 72 A CB -0.978 18.068 19.000 0.076 0.000 0.814 72 A HN 0.425 nan 8.150 nan 0.000 0.446 73 T N -0.852 113.675 114.554 -0.045 0.000 2.851 73 T HA -0.120 4.228 4.350 -0.002 0.000 0.262 73 T C 2.076 176.706 174.700 -0.117 0.000 1.043 73 T CA 1.346 63.406 62.100 -0.067 0.000 1.140 73 T CB -0.220 68.608 68.868 -0.068 0.000 0.872 73 T HN 0.655 nan 8.240 nan 0.000 0.446 74 Q N -0.054 119.631 119.800 -0.192 0.000 2.112 74 Q HA -0.164 4.175 4.340 -0.002 0.000 0.206 74 Q C 1.010 176.732 176.000 -0.462 0.000 0.987 74 Q CA 1.690 57.275 55.803 -0.362 0.000 0.858 74 Q CB -0.159 28.257 28.738 -0.537 0.000 0.905 74 Q HN 0.618 nan 8.270 nan 0.000 0.420 75 Y N 0.107 120.359 120.300 -0.080 0.000 2.493 75 Y HA 0.174 4.723 4.550 -0.002 0.000 0.275 75 Y C 0.121 175.965 175.900 -0.093 0.000 1.183 75 Y CA 0.098 58.168 58.100 -0.051 0.000 1.258 75 Y CB 0.034 38.482 38.460 -0.021 0.000 1.108 75 Y HN 0.227 nan 8.280 nan 0.000 0.521 76 N N 1.158 119.847 118.700 -0.018 0.000 2.696 76 N HA -0.184 4.554 4.740 -0.002 0.000 0.256 76 N C -1.215 174.265 175.510 -0.051 0.000 1.031 76 N CA 0.146 53.177 53.050 -0.032 0.000 0.730 76 N CB -0.999 37.474 38.487 -0.023 0.000 0.894 76 N HN 0.116 nan 8.380 nan 0.000 0.544 77 I N 1.514 122.032 120.570 -0.086 0.000 2.347 77 I HA 0.066 4.234 4.170 -0.002 0.000 0.294 77 I C 1.731 177.819 176.117 -0.048 0.000 1.090 77 I CA 0.121 61.338 61.300 -0.138 0.000 1.314 77 I CB 0.813 38.668 38.000 -0.243 0.000 1.423 77 I HN 0.317 nan 8.210 nan 0.000 0.503 78 R N 3.405 123.887 120.500 -0.030 0.000 2.140 78 R HA 0.077 4.416 4.340 -0.002 0.000 0.213 78 R C 0.565 176.888 176.300 0.038 0.000 1.059 78 R CA 0.509 56.613 56.100 0.006 0.000 1.000 78 R CB 0.255 30.556 30.300 0.002 0.000 0.910 78 R HN 0.736 nan 8.270 nan 0.000 0.455 79 S N 0.001 115.720 115.700 0.032 0.000 2.588 79 S HA 0.681 5.150 4.470 -0.002 0.000 0.275 79 S C -0.241 174.391 174.600 0.055 0.000 1.130 79 S CA -1.048 57.194 58.200 0.069 0.000 0.855 79 S CB 2.171 65.408 63.200 0.063 0.000 1.116 79 S HN 0.199 nan 8.310 nan 0.000 0.472 80 I N -1.805 118.811 120.570 0.077 0.000 2.828 80 I HA 0.714 4.883 4.170 -0.002 0.000 0.302 80 I C -2.863 173.286 176.117 0.054 0.000 1.101 80 I CA -2.844 58.490 61.300 0.058 0.000 1.031 80 I CB 2.190 40.204 38.000 0.023 0.000 1.231 80 I HN 0.446 nan 8.210 nan 0.000 0.427 81 P HA 0.227 nan 4.420 nan 0.000 0.271 81 P C -0.666 176.686 177.300 0.088 0.000 1.218 81 P CA 0.162 63.319 63.100 0.094 0.000 0.780 81 P CB 1.128 32.881 31.700 0.088 0.000 0.901 82 T N 1.089 115.720 114.554 0.128 0.000 2.952 82 T HA 0.369 4.718 4.350 -0.002 0.000 0.305 82 T C -0.789 174.018 174.700 0.179 0.000 1.064 82 T CA -0.388 61.757 62.100 0.074 0.000 1.008 82 T CB 1.334 70.156 68.868 -0.077 0.000 1.078 82 T HN 0.111 nan 8.240 nan 0.000 0.459 83 V N 4.311 124.284 119.914 0.098 0.000 2.444 83 V HA 0.566 4.684 4.120 -0.002 0.000 0.294 83 V C -0.966 175.116 176.094 -0.020 0.000 1.022 83 V CA -0.773 61.565 62.300 0.063 0.000 0.850 83 V CB 1.586 33.378 31.823 -0.052 0.000 0.992 83 V HN 0.612 nan 8.190 nan 0.000 0.426 84 L N 4.773 126.011 121.223 0.026 0.000 2.334 84 L HA 0.662 5.001 4.340 -0.002 0.000 0.273 84 L C -0.744 175.965 176.870 -0.269 0.000 1.013 84 L CA -0.159 54.641 54.840 -0.068 0.000 0.816 84 L CB 1.613 43.737 42.059 0.108 0.000 1.278 84 L HN 0.424 nan 8.230 nan 0.000 0.431 85 F N 2.359 122.163 119.950 -0.245 0.000 2.482 85 F HA 0.590 5.116 4.527 -0.002 0.000 0.331 85 F C -0.501 174.982 175.800 -0.529 0.000 1.115 85 F CA -0.366 57.473 58.000 -0.269 0.000 0.955 85 F CB 1.348 40.175 39.000 -0.289 0.000 1.136 85 F HN 0.125 nan 8.300 nan 0.000 0.452 86 F N 2.417 122.364 119.950 -0.006 0.000 2.551 86 F HA 0.557 5.083 4.527 -0.002 0.000 0.316 86 F C -0.350 175.383 175.800 -0.112 0.000 1.089 86 F CA -0.992 56.967 58.000 -0.069 0.000 0.915 86 F CB 2.275 41.225 39.000 -0.083 0.000 1.186 86 F HN 0.189 nan 8.300 nan 0.000 0.456 87 K N 2.468 122.909 120.400 0.068 0.000 2.565 87 K HA 0.295 4.614 4.320 -0.002 0.000 0.249 87 K C -0.797 175.841 176.600 0.064 0.000 0.958 87 K CA -0.549 55.749 56.287 0.018 0.000 0.806 87 K CB 0.847 33.303 32.500 -0.075 0.000 1.194 87 K HN 0.695 nan 8.250 nan 0.000 0.434 88 N N 2.706 121.442 118.700 0.060 0.000 2.725 88 N HA -0.207 4.532 4.740 -0.002 0.000 0.251 88 N C 0.483 176.039 175.510 0.077 0.000 1.031 88 N CA 1.658 54.741 53.050 0.055 0.000 0.720 88 N CB -1.239 37.277 38.487 0.049 0.000 0.930 88 N HN 1.112 nan 8.380 nan 0.000 0.543 89 G N -1.207 107.650 108.800 0.095 0.000 2.184 89 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.264 89 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.264 89 G C -0.250 174.795 174.900 0.242 0.000 0.975 89 G CA 0.747 45.921 45.100 0.125 0.000 0.642 89 G HN 0.604 nan 8.290 nan 0.000 0.536 90 E N -0.158 120.190 120.200 0.246 0.000 2.183 90 E HA 0.461 4.810 4.350 -0.002 0.000 0.271 90 E C 0.155 176.861 176.600 0.176 0.000 0.919 90 E CA -1.021 55.516 56.400 0.229 0.000 0.781 90 E CB 1.647 31.418 29.700 0.119 0.000 1.140 90 E HN 0.281 nan 8.360 nan 0.000 0.402 91 R N 3.021 123.571 120.500 0.084 0.000 2.343 91 R HA 0.024 4.362 4.340 -0.002 0.000 0.326 91 R C 0.487 176.663 176.300 -0.207 0.000 1.055 91 R CA -0.029 55.850 56.100 -0.367 0.000 0.961 91 R CB 0.320 30.496 30.300 -0.207 0.000 0.978 91 R HN 0.396 nan 8.270 nan 0.000 0.443 92 K N 3.003 123.240 120.400 -0.272 0.000 2.099 92 K HA 0.111 4.430 4.320 -0.002 0.000 0.203 92 K C -0.007 176.567 176.600 -0.043 0.000 1.047 92 K CA 1.160 57.359 56.287 -0.147 0.000 0.963 92 K CB 0.356 32.636 32.500 -0.368 0.000 0.759 92 K HN 0.649 nan 8.250 nan 0.000 0.451 93 E N -0.283 119.893 120.200 -0.040 0.000 2.412 93 E HA 0.341 4.690 4.350 -0.002 0.000 0.279 93 E C -1.348 175.287 176.600 0.059 0.000 0.984 93 E CA -0.473 55.965 56.400 0.064 0.000 0.788 93 E CB 2.407 32.207 29.700 0.166 0.000 1.277 93 E HN -0.193 nan 8.360 nan 0.000 0.455 94 S N 1.225 116.960 115.700 0.058 0.000 2.561 94 S HA 0.531 5.000 4.470 -0.002 0.000 0.303 94 S C -0.599 174.040 174.600 0.065 0.000 1.110 94 S CA -0.592 57.625 58.200 0.030 0.000 1.034 94 S CB 0.650 63.844 63.200 -0.010 0.000 1.010 94 S HN 0.308 nan 8.310 nan 0.000 0.482 95 I N 4.078 124.689 120.570 0.068 0.000 2.382 95 I HA 0.378 4.547 4.170 -0.002 0.000 0.285 95 I C -0.890 175.253 176.117 0.043 0.000 1.007 95 I CA -0.642 60.703 61.300 0.076 0.000 1.142 95 I CB 1.007 39.075 38.000 0.113 0.000 1.289 95 I HN 0.373 nan 8.210 nan 0.000 0.453 96 I N 5.150 125.741 120.570 0.035 0.000 2.359 96 I HA 0.630 4.799 4.170 -0.002 0.000 0.294 96 I C 0.801 176.940 176.117 0.036 0.000 0.987 96 I CA -0.062 61.253 61.300 0.026 0.000 1.225 96 I CB 0.614 38.623 38.000 0.016 0.000 1.366 96 I HN 0.821 nan 8.210 nan 0.000 0.466 97 G N 4.671 113.495 108.800 0.040 0.000 2.795 97 G HA2 0.099 4.057 3.960 -0.002 0.000 0.664 97 G HA3 0.099 4.057 3.960 -0.002 0.000 0.664 97 G C -0.325 174.604 174.900 0.048 0.000 1.381 97 G CA -0.403 44.724 45.100 0.045 0.000 0.853 97 G HN 1.056 nan 8.290 nan 0.000 0.545 98 A N -0.354 122.493 122.820 0.045 0.000 2.404 98 A HA 0.728 5.047 4.320 -0.002 0.000 0.273 98 A C 0.855 178.463 177.584 0.041 0.000 1.144 98 A CA 0.599 52.661 52.037 0.043 0.000 0.806 98 A CB 0.036 19.059 19.000 0.038 0.000 1.080 98 A HN 2.353 nan 8.150 nan 0.000 0.509 99 V N 0.751 120.691 119.914 0.044 0.000 3.046 99 V HA 0.765 4.883 4.120 -0.002 0.000 0.316 99 V C -2.744 173.375 176.094 0.042 0.000 1.104 99 V CA -2.543 59.783 62.300 0.044 0.000 1.006 99 V CB 0.914 32.769 31.823 0.053 0.000 1.058 99 V HN 0.674 nan 8.190 nan 0.000 0.440 100 P HA 0.168 nan 4.420 nan 0.000 0.268 100 P C 0.650 177.977 177.300 0.045 0.000 1.208 100 P CA -0.178 62.944 63.100 0.037 0.000 0.777 100 P CB 0.556 32.275 31.700 0.032 0.000 0.875 101 K N 1.560 121.986 120.400 0.043 0.000 2.103 101 K HA -0.180 4.138 4.320 -0.002 0.000 0.207 101 K C 1.799 178.437 176.600 0.064 0.000 1.048 101 K CA 2.070 58.389 56.287 0.053 0.000 0.930 101 K CB -0.371 32.157 32.500 0.046 0.000 0.716 101 K HN 0.559 nan 8.250 nan 0.000 0.444 102 S N -0.332 115.399 115.700 0.052 0.000 2.400 102 S HA -0.146 4.323 4.470 -0.002 0.000 0.232 102 S C 1.919 176.549 174.600 0.051 0.000 1.025 102 S CA 1.823 60.053 58.200 0.050 0.000 0.993 102 S CB -0.719 62.502 63.200 0.035 0.000 0.808 102 S HN 0.308 nan 8.310 nan 0.000 0.478 103 T N 2.332 116.919 114.554 0.054 0.000 2.821 103 T HA 0.121 4.470 4.350 -0.002 0.000 0.267 103 T C 1.597 176.350 174.700 0.088 0.000 1.046 103 T CA 1.092 63.227 62.100 0.058 0.000 1.139 103 T CB -0.410 68.494 68.868 0.060 0.000 0.871 103 T HN 0.174 nan 8.240 nan 0.000 0.454 104 L N 1.053 122.343 121.223 0.111 0.000 2.056 104 L HA -0.029 4.310 4.340 -0.002 0.000 0.207 104 L C 2.772 179.731 176.870 0.149 0.000 1.078 104 L CA 1.709 56.651 54.840 0.170 0.000 0.749 104 L CB -1.392 40.749 42.059 0.137 0.000 0.901 104 L HN 0.240 nan 8.230 nan 0.000 0.433 105 T N -0.879 113.739 114.554 0.108 0.000 2.708 105 T HA -0.164 4.185 4.350 -0.002 0.000 0.266 105 T C 1.451 176.166 174.700 0.025 0.000 1.037 105 T CA 1.519 63.678 62.100 0.098 0.000 1.146 105 T CB -0.231 68.714 68.868 0.129 0.000 0.865 105 T HN 0.277 nan 8.240 nan 0.000 0.435 106 D N 0.922 121.331 120.400 0.016 0.000 2.178 106 D HA -0.027 4.611 4.640 -0.002 0.000 0.201 106 D C 2.396 178.633 176.300 -0.105 0.000 0.980 106 D CA 0.842 54.822 54.000 -0.033 0.000 0.842 106 D CB -0.291 40.496 40.800 -0.021 0.000 0.948 106 D HN 0.269 nan 8.370 nan 0.000 0.472 107 S N 0.010 115.652 115.700 -0.096 0.000 2.377 107 S HA 0.014 4.483 4.470 -0.002 0.000 0.223 107 S C 2.172 176.513 174.600 -0.431 0.000 1.030 107 S CA 0.186 58.236 58.200 -0.249 0.000 0.970 107 S CB 0.062 63.180 63.200 -0.137 0.000 0.830 107 S HN 0.245 nan 8.310 nan 0.000 0.473 108 I N 1.422 121.835 120.570 -0.261 0.000 2.208 108 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 108 I C 2.561 178.517 176.117 -0.268 0.000 1.097 108 I CA 1.288 62.437 61.300 -0.252 0.000 1.363 108 I CB -0.300 37.505 38.000 -0.324 0.000 1.051 108 I HN 0.255 nan 8.210 nan 0.000 0.413 109 E N 1.200 121.258 120.200 -0.236 0.000 2.209 109 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 109 E C 1.958 178.432 176.600 -0.210 0.000 0.993 109 E CA 1.236 57.538 56.400 -0.164 0.000 0.819 109 E CB -0.019 29.631 29.700 -0.083 0.000 0.745 109 E HN 0.510 nan 8.360 nan 0.000 0.477 110 K N -1.098 119.088 120.400 -0.357 0.000 2.365 110 K HA -0.115 4.204 4.320 -0.002 0.000 0.199 110 K C 0.557 176.780 176.600 -0.629 0.000 1.045 110 K CA 1.029 57.010 56.287 -0.511 0.000 0.962 110 K CB 0.009 32.098 32.500 -0.685 0.000 0.759 110 K HN 0.156 nan 8.250 nan 0.000 0.469 111 Y N 0.558 120.745 120.300 -0.188 0.000 2.555 111 Y HA 0.306 4.855 4.550 -0.002 0.000 0.259 111 Y C 0.134 175.982 175.900 -0.087 0.000 1.179 111 Y CA -0.828 57.189 58.100 -0.139 0.000 1.230 111 Y CB 0.371 38.729 38.460 -0.170 0.000 1.146 111 Y HN -0.047 nan 8.280 nan 0.000 0.526 112 L N 0.000 121.218 121.223 -0.008 0.000 2.949 112 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 112 L CA 0.000 54.848 54.840 0.013 0.000 0.813 112 L CB 0.000 42.065 42.059 0.010 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502