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 2zhp_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKLTSAVPVL TARDVAGAVE FWTDRLGFSR DFVEDDFAGV VRDDVTLFIS DATA SEQUENCE AVQDQVVPDN TLAWVWVRGL DELYAEWSEV VSTXXXXXXX PAMTEIGEQX DATA SEQUENCE XGREFALRDP AGNCVHFVAE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 3 K N 0.995 121.391 120.400 -0.006 0.000 2.535 3 K HA 0.609 4.930 4.320 0.002 0.000 0.250 3 K C -1.791 174.805 176.600 -0.008 0.000 0.948 3 K CA -0.763 55.518 56.287 -0.009 0.000 0.796 3 K CB 1.178 33.673 32.500 -0.009 0.000 1.216 3 K HN 0.535 nan 8.250 nan 0.000 0.432 4 L N 3.898 125.114 121.223 -0.011 0.000 2.315 4 L HA 0.198 4.540 4.340 0.002 0.000 0.283 4 L C 1.462 178.324 176.870 -0.013 0.000 1.089 4 L CA 0.303 55.136 54.840 -0.011 0.000 0.833 4 L CB 1.195 43.246 42.059 -0.014 0.000 1.170 4 L HN 0.874 nan 8.230 nan 0.000 0.442 5 T N -2.320 112.230 114.554 -0.008 0.000 3.040 5 T HA 0.236 4.587 4.350 0.002 0.000 0.252 5 T C 0.627 175.322 174.700 -0.009 0.000 1.064 5 T CA 0.510 62.605 62.100 -0.008 0.000 1.110 5 T CB 0.180 69.047 68.868 -0.001 0.000 0.921 5 T HN 0.570 nan 8.240 nan 0.000 0.480 6 S N -0.315 115.381 115.700 -0.008 0.000 2.615 6 S HA 0.764 5.235 4.470 0.002 0.000 0.268 6 S C -1.516 173.075 174.600 -0.014 0.000 1.146 6 S CA -0.698 57.497 58.200 -0.009 0.000 0.818 6 S CB 1.300 64.499 63.200 -0.003 0.000 1.111 6 S HN 0.925 nan 8.310 nan 0.000 0.465 7 A N 0.418 123.226 122.820 -0.020 0.000 2.454 7 A HA 0.880 5.202 4.320 0.002 0.000 0.302 7 A C -1.286 176.258 177.584 -0.067 0.000 1.079 7 A CA -0.887 51.133 52.037 -0.029 0.000 0.731 7 A CB 1.884 20.877 19.000 -0.012 0.000 1.299 7 A HN 1.417 nan 8.150 nan 0.000 0.413 8 V N 2.746 122.589 119.914 -0.118 0.000 2.447 8 V HA 0.386 4.508 4.120 0.002 0.000 0.292 8 V C -2.419 173.575 176.094 -0.168 0.000 1.021 8 V CA -1.184 60.967 62.300 -0.249 0.000 0.850 8 V CB 1.295 32.746 31.823 -0.620 0.000 1.005 8 V HN 0.848 nan 8.190 nan 0.000 0.426 9 P HA 0.291 nan 4.420 nan 0.000 0.272 9 P C -0.844 176.424 177.300 -0.053 0.000 1.223 9 P CA -0.178 62.891 63.100 -0.053 0.000 0.784 9 P CB 0.804 32.469 31.700 -0.058 0.000 0.923 10 V N 3.987 123.911 119.914 0.016 0.000 2.304 10 V HA 0.213 4.334 4.120 0.002 0.000 0.278 10 V C 0.382 176.453 176.094 -0.038 0.000 1.018 10 V CA -0.542 61.782 62.300 0.042 0.000 0.814 10 V CB 0.504 32.427 31.823 0.166 0.000 1.021 10 V HN 0.413 nan 8.190 nan 0.000 0.440 11 L N 4.213 125.359 121.223 -0.128 0.000 2.464 11 L HA 0.493 4.834 4.340 0.002 0.000 0.264 11 L C 0.869 177.675 176.870 -0.108 0.000 1.199 11 L CA 0.110 54.869 54.840 -0.135 0.000 0.818 11 L CB 1.016 42.932 42.059 -0.238 0.000 1.102 11 L HN 0.746 nan 8.230 nan 0.000 0.473 12 T N -1.081 113.435 114.554 -0.063 0.000 2.924 12 T HA 0.864 5.215 4.350 0.002 0.000 0.291 12 T C -0.670 174.005 174.700 -0.041 0.000 1.045 12 T CA -0.796 61.275 62.100 -0.049 0.000 1.015 12 T CB 2.295 71.155 68.868 -0.014 0.000 1.103 12 T HN 0.838 nan 8.240 nan 0.000 0.496 13 A N 0.919 123.717 122.820 -0.037 0.000 2.577 13 A HA 0.608 4.929 4.320 0.002 0.000 0.297 13 A C 0.593 178.165 177.584 -0.020 0.000 1.060 13 A CA -0.929 51.091 52.037 -0.028 0.000 0.697 13 A CB 1.262 20.243 19.000 -0.033 0.000 1.281 13 A HN 0.798 nan 8.150 nan 0.000 0.402 14 R N 0.065 120.556 120.500 -0.016 0.000 2.189 14 R HA -0.031 4.310 4.340 0.002 0.000 0.218 14 R C -0.457 175.837 176.300 -0.010 0.000 1.074 14 R CA 1.337 57.431 56.100 -0.010 0.000 0.991 14 R CB 0.254 30.548 30.300 -0.011 0.000 0.883 14 R HN 0.695 nan 8.270 nan 0.000 0.457 15 D N 0.036 120.427 120.400 -0.015 0.000 2.408 15 D HA 0.089 4.730 4.640 0.002 0.000 0.261 15 D C 0.826 177.119 176.300 -0.011 0.000 1.190 15 D CA -0.270 53.724 54.000 -0.011 0.000 0.910 15 D CB 1.292 42.084 40.800 -0.013 0.000 1.097 15 D HN -0.291 nan 8.370 nan 0.000 0.522 16 V N 3.158 123.062 119.914 -0.015 0.000 2.295 16 V HA -0.202 3.919 4.120 0.002 0.000 0.246 16 V C 2.507 178.593 176.094 -0.015 0.000 1.049 16 V CA 2.209 64.490 62.300 -0.032 0.000 1.024 16 V CB -0.729 31.067 31.823 -0.045 0.000 0.648 16 V HN 0.660 nan 8.190 nan 0.000 0.447 17 A N 0.487 123.306 122.820 -0.002 0.000 1.908 17 A HA -0.139 4.182 4.320 0.002 0.000 0.218 17 A C 2.415 180.013 177.584 0.023 0.000 1.181 17 A CA 2.077 54.119 52.037 0.008 0.000 0.627 17 A CB -1.242 17.764 19.000 0.011 0.000 0.818 17 A HN 0.546 nan 8.150 nan 0.000 0.445 18 G N -0.760 108.053 108.800 0.020 0.000 2.408 18 G HA2 0.043 4.004 3.960 0.002 0.000 0.217 18 G HA3 0.043 4.004 3.960 0.002 0.000 0.217 18 G C 1.707 176.651 174.900 0.073 0.000 1.150 18 G CA 1.358 46.477 45.100 0.031 0.000 0.776 18 G HN 0.792 nan 8.290 nan 0.000 0.542 19 A N 0.211 123.077 122.820 0.077 0.000 1.902 19 A HA 0.086 4.408 4.320 0.002 0.000 0.217 19 A C 2.601 180.345 177.584 0.268 0.000 1.181 19 A CA 1.740 53.885 52.037 0.181 0.000 0.623 19 A CB -0.652 18.415 19.000 0.111 0.000 0.818 19 A HN 0.234 nan 8.150 nan 0.000 0.443 20 V N 0.483 120.470 119.914 0.122 0.000 2.287 20 V HA -0.290 3.832 4.120 0.002 0.000 0.248 20 V C 2.665 178.827 176.094 0.114 0.000 1.053 20 V CA 2.572 64.928 62.300 0.092 0.000 1.027 20 V CB -0.792 31.038 31.823 0.011 0.000 0.646 20 V HN 0.833 nan 8.190 nan 0.000 0.447 21 E N 0.443 120.698 120.200 0.091 0.000 2.097 21 E HA -0.294 4.057 4.350 0.002 0.000 0.196 21 E C 1.938 178.574 176.600 0.061 0.000 1.000 21 E CA 2.093 58.533 56.400 0.066 0.000 0.804 21 E CB -0.598 29.134 29.700 0.054 0.000 0.740 21 E HN 0.537 nan 8.360 nan 0.000 0.454 22 F N -0.568 119.341 119.950 -0.069 0.000 2.084 22 F HA -0.058 4.470 4.527 0.002 0.000 0.296 22 F C 1.654 177.283 175.800 -0.285 0.000 1.111 22 F CA 1.805 59.682 58.000 -0.205 0.000 1.224 22 F CB -0.641 38.189 39.000 -0.283 0.000 0.991 22 F HN 0.077 nan 8.300 nan 0.000 0.471 23 W N 0.895 122.077 121.300 -0.198 0.000 2.392 23 W HA -0.136 4.525 4.660 0.002 0.000 0.279 23 W C 2.735 179.127 176.519 -0.212 0.000 1.225 23 W CA 2.244 59.359 57.345 -0.382 0.000 1.233 23 W CB -0.894 28.343 29.460 -0.372 0.000 1.122 23 W HN 0.196 nan 8.180 nan 0.000 0.561 24 T N -3.761 110.828 114.554 0.058 0.000 2.914 24 T HA -0.047 4.305 4.350 0.002 0.000 0.240 24 T C 1.378 176.080 174.700 0.003 0.000 1.025 24 T CA 1.252 63.411 62.100 0.099 0.000 1.198 24 T CB -0.734 68.194 68.868 0.100 0.000 0.892 24 T HN -0.218 nan 8.240 nan 0.000 0.417 25 D N 1.106 121.481 120.400 -0.043 0.000 2.117 25 D HA -0.014 4.627 4.640 0.002 0.000 0.197 25 D C 2.525 178.743 176.300 -0.136 0.000 0.987 25 D CA 0.923 54.886 54.000 -0.062 0.000 0.829 25 D CB -0.096 40.676 40.800 -0.046 0.000 0.961 25 D HN 0.247 nan 8.370 nan 0.000 0.460 26 R N -0.001 120.319 120.500 -0.299 0.000 2.066 26 R HA 0.146 4.487 4.340 0.002 0.000 0.224 26 R C 2.303 178.308 176.300 -0.491 0.000 1.122 26 R CA 0.397 56.234 56.100 -0.439 0.000 0.974 26 R CB -0.699 29.179 30.300 -0.703 0.000 0.871 26 R HN 0.274 nan 8.270 nan 0.000 0.435 27 L N -0.035 120.794 121.223 -0.657 0.000 2.592 27 L HA 0.233 4.574 4.340 0.002 0.000 0.227 27 L C 0.835 177.870 176.870 0.275 0.000 1.127 27 L CA 0.512 55.062 54.840 -0.485 0.000 0.884 27 L CB -0.064 41.365 42.059 -1.050 0.000 1.065 27 L HN 0.435 nan 8.230 nan 0.000 0.457 28 G N 0.042 108.951 108.800 0.182 0.000 2.136 28 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 28 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 28 G C 0.071 175.135 174.900 0.274 0.000 0.989 28 G CA -0.301 44.934 45.100 0.224 0.000 0.682 28 G HN 0.135 nan 8.290 nan 0.000 0.522 29 F N 1.455 121.493 119.950 0.146 0.000 2.403 29 F HA 0.633 5.161 4.527 0.002 0.000 0.320 29 F C 1.203 177.066 175.800 0.105 0.000 1.176 29 F CA -0.127 57.973 58.000 0.167 0.000 1.206 29 F CB 1.270 40.409 39.000 0.231 0.000 1.235 29 F HN 0.036 nan 8.300 nan 0.000 0.565 30 S N 0.803 116.653 115.700 0.251 0.000 2.654 30 S HA 0.500 4.971 4.470 0.002 0.000 0.283 30 S C -0.255 174.444 174.600 0.165 0.000 1.180 30 S CA -0.918 57.381 58.200 0.165 0.000 1.021 30 S CB 1.060 64.327 63.200 0.112 0.000 1.018 30 S HN 0.373 nan 8.310 nan 0.000 0.532 31 R N 1.448 122.015 120.500 0.113 0.000 2.316 31 R HA 0.122 4.464 4.340 0.002 0.000 0.314 31 R C 0.229 176.585 176.300 0.093 0.000 1.069 31 R CA -0.237 55.908 56.100 0.075 0.000 0.959 31 R CB 0.373 30.705 30.300 0.054 0.000 0.987 31 R HN 0.618 nan 8.270 nan 0.000 0.446 32 D N 2.813 123.264 120.400 0.084 0.000 2.197 32 D HA -0.003 4.638 4.640 0.002 0.000 0.212 32 D C -0.231 176.246 176.300 0.296 0.000 0.963 32 D CA 1.035 55.157 54.000 0.202 0.000 0.864 32 D CB 0.403 41.378 40.800 0.292 0.000 1.009 32 D HN 0.378 nan 8.370 nan 0.000 0.479 33 F N -2.044 117.971 119.950 0.108 0.000 2.703 33 F HA 0.585 5.113 4.527 0.002 0.000 0.308 33 F C -1.837 174.005 175.800 0.069 0.000 1.126 33 F CA -1.381 56.665 58.000 0.077 0.000 0.959 33 F CB 1.003 40.041 39.000 0.062 0.000 1.297 33 F HN -0.301 nan 8.300 nan 0.000 0.441 34 V N 1.895 121.873 119.914 0.106 0.000 2.612 34 V HA 0.532 4.653 4.120 0.002 0.000 0.301 34 V C -0.787 175.388 176.094 0.134 0.000 1.059 34 V CA -0.579 61.730 62.300 0.016 0.000 0.886 34 V CB 1.654 33.472 31.823 -0.007 0.000 1.007 34 V HN 0.905 nan 8.190 nan 0.000 0.426 35 E N 1.975 122.266 120.200 0.152 0.000 2.339 35 E HA 0.400 4.751 4.350 0.002 0.000 0.262 35 E C -0.293 176.364 176.600 0.095 0.000 0.934 35 E CA -0.845 55.642 56.400 0.145 0.000 0.802 35 E CB 1.857 31.676 29.700 0.197 0.000 1.275 35 E HN 0.584 nan 8.360 nan 0.000 0.427 36 D N 0.632 121.078 120.400 0.077 0.000 2.178 36 D HA -0.123 4.519 4.640 0.002 0.000 0.201 36 D C 0.321 176.656 176.300 0.059 0.000 0.980 36 D CA 1.383 55.416 54.000 0.054 0.000 0.842 36 D CB 0.081 40.907 40.800 0.044 0.000 0.948 36 D HN 0.321 nan 8.370 nan 0.000 0.472 37 D N -1.478 118.979 120.400 0.095 0.000 2.431 37 D HA 0.131 4.772 4.640 0.002 0.000 0.213 37 D C -0.202 176.213 176.300 0.192 0.000 1.130 37 D CA -0.160 53.906 54.000 0.111 0.000 0.834 37 D CB 0.874 41.740 40.800 0.109 0.000 0.985 37 D HN 0.087 nan 8.370 nan 0.000 0.504 38 F N 0.660 120.618 119.950 0.014 0.000 2.672 38 F HA 0.524 5.052 4.527 0.002 0.000 0.311 38 F C -1.776 174.010 175.800 -0.022 0.000 1.113 38 F CA -0.838 57.168 58.000 0.010 0.000 0.996 38 F CB 1.353 40.377 39.000 0.040 0.000 1.286 38 F HN -0.129 nan 8.300 nan 0.000 0.441 39 A N 2.264 124.864 122.820 -0.368 0.000 2.609 39 A HA 0.897 5.219 4.320 0.002 0.000 0.291 39 A C -1.343 175.710 177.584 -0.885 0.000 1.096 39 A CA -0.347 51.339 52.037 -0.585 0.000 0.684 39 A CB 1.576 20.364 19.000 -0.353 0.000 1.282 39 A HN 1.455 nan 8.150 nan 0.000 0.412 40 G N -0.340 107.675 108.800 -1.309 0.000 2.643 40 G HA2 0.719 4.680 3.960 0.002 0.000 0.305 40 G HA3 0.719 4.680 3.960 0.002 0.000 0.305 40 G C -0.755 174.016 174.900 -0.215 0.000 1.387 40 G CA 0.052 44.852 45.100 -0.500 0.000 0.982 40 G HN 1.934 nan 8.290 nan 0.000 0.501 41 V N -0.149 119.763 119.914 -0.004 0.000 2.769 41 V HA 0.896 5.018 4.120 0.002 0.000 0.312 41 V C -0.697 175.588 176.094 0.318 0.000 1.061 41 V CA -1.215 61.160 62.300 0.125 0.000 0.931 41 V CB 1.431 33.298 31.823 0.072 0.000 1.010 41 V HN 0.961 nan 8.190 nan 0.000 0.433 42 V N 3.841 123.989 119.914 0.390 0.000 2.888 42 V HA 0.833 4.954 4.120 0.002 0.000 0.309 42 V C -0.764 175.384 176.094 0.092 0.000 1.114 42 V CA -0.637 61.843 62.300 0.300 0.000 0.940 42 V CB 2.168 34.098 31.823 0.179 0.000 1.021 42 V HN 1.246 nan 8.190 nan 0.000 0.426 43 R N 4.610 125.008 120.500 -0.171 0.000 2.515 43 R HA 0.489 4.830 4.340 0.002 0.000 0.291 43 R C -0.137 176.057 176.300 -0.175 0.000 1.046 43 R CA -0.067 55.796 56.100 -0.394 0.000 0.914 43 R CB 1.228 30.868 30.300 -1.101 0.000 1.191 43 R HN 0.983 nan 8.270 nan 0.000 0.435 44 D N 1.985 122.331 120.400 -0.090 0.000 3.771 44 D HA -0.268 4.373 4.640 0.002 0.000 0.145 44 D C -0.058 176.245 176.300 0.005 0.000 0.892 44 D CA 1.667 55.648 54.000 -0.030 0.000 1.080 44 D CB -0.360 40.423 40.800 -0.028 0.000 0.498 44 D HN 0.708 nan 8.370 nan 0.000 0.499 45 D N 0.394 120.809 120.400 0.026 0.000 2.339 45 D HA 0.168 4.809 4.640 0.002 0.000 0.217 45 D C -0.003 176.332 176.300 0.058 0.000 1.050 45 D CA 0.257 54.282 54.000 0.042 0.000 0.856 45 D CB 0.399 41.226 40.800 0.046 0.000 0.922 45 D HN -0.015 nan 8.370 nan 0.000 0.518 46 V N 0.971 120.928 119.914 0.071 0.000 2.398 46 V HA 0.286 4.408 4.120 0.002 0.000 0.286 46 V C 0.360 176.542 176.094 0.146 0.000 1.026 46 V CA -0.301 62.068 62.300 0.115 0.000 0.868 46 V CB 1.940 33.876 31.823 0.188 0.000 0.982 46 V HN -0.113 nan 8.190 nan 0.000 0.443 47 T N 6.699 121.303 114.554 0.083 0.000 2.823 47 T HA 0.690 5.041 4.350 0.002 0.000 0.279 47 T C -0.523 174.144 174.700 -0.056 0.000 0.998 47 T CA -0.356 61.781 62.100 0.061 0.000 0.994 47 T CB 1.113 69.966 68.868 -0.025 0.000 0.960 47 T HN 0.349 nan 8.240 nan 0.000 0.448 48 L N 3.356 124.550 121.223 -0.049 0.000 2.362 48 L HA 0.600 4.941 4.340 0.002 0.000 0.275 48 L C -0.867 175.947 176.870 -0.092 0.000 0.998 48 L CA -0.958 53.754 54.840 -0.213 0.000 0.820 48 L CB 1.203 42.983 42.059 -0.464 0.000 1.270 48 L HN 0.459 nan 8.230 nan 0.000 0.415 49 F N 3.104 122.948 119.950 -0.176 0.000 2.408 49 F HA 0.604 5.133 4.527 0.002 0.000 0.325 49 F C 0.326 175.852 175.800 -0.458 0.000 1.082 49 F CA -1.274 56.573 58.000 -0.254 0.000 1.032 49 F CB 1.385 40.367 39.000 -0.031 0.000 1.259 49 F HN 0.155 nan 8.300 nan 0.000 0.503 50 I N 0.985 121.252 120.570 -0.505 0.000 2.534 50 I HA 0.269 4.440 4.170 0.002 0.000 0.288 50 I C -0.651 175.040 176.117 -0.710 0.000 1.077 50 I CA -0.452 60.565 61.300 -0.471 0.000 1.051 50 I CB 2.114 39.909 38.000 -0.342 0.000 1.234 50 I HN 0.377 nan 8.210 nan 0.000 0.425 51 S N 3.939 119.381 115.700 -0.429 0.000 2.503 51 S HA 0.812 5.283 4.470 0.002 0.000 0.301 51 S C -0.265 174.293 174.600 -0.069 0.000 1.087 51 S CA -0.465 57.591 58.200 -0.240 0.000 1.042 51 S CB 1.576 64.789 63.200 0.021 0.000 1.043 51 S HN 0.671 nan 8.310 nan 0.000 0.489 52 A N 2.768 125.593 122.820 0.009 0.000 2.425 52 A HA 0.619 4.941 4.320 0.002 0.000 0.249 52 A C 0.101 177.703 177.584 0.030 0.000 1.084 52 A CA -0.255 51.792 52.037 0.017 0.000 0.781 52 A CB -0.138 18.884 19.000 0.037 0.000 1.019 52 A HN 1.400 nan 8.150 nan 0.000 0.490 53 V N 0.148 120.071 119.914 0.016 0.000 3.130 53 V HA 0.532 4.653 4.120 0.002 0.000 0.310 53 V C 0.220 176.321 176.094 0.013 0.000 1.158 53 V CA -0.615 61.697 62.300 0.019 0.000 1.029 53 V CB 1.575 33.407 31.823 0.015 0.000 1.057 53 V HN 0.912 nan 8.190 nan 0.000 0.436 54 Q N -0.265 119.543 119.800 0.013 0.000 2.378 54 Q HA 0.227 4.569 4.340 0.002 0.000 0.216 54 Q C -0.308 175.695 176.000 0.006 0.000 0.892 54 Q CA 0.215 56.024 55.803 0.009 0.000 0.931 54 Q CB 0.667 29.412 28.738 0.011 0.000 1.086 54 Q HN 0.863 nan 8.270 nan 0.000 0.528 55 D N 0.262 120.667 120.400 0.008 0.000 2.303 55 D HA 0.032 4.673 4.640 0.002 0.000 0.236 55 D C 0.376 176.678 176.300 0.003 0.000 1.068 55 D CA -0.129 53.875 54.000 0.006 0.000 0.830 55 D CB 1.809 42.614 40.800 0.009 0.000 1.109 55 D HN -0.145 nan 8.370 nan 0.000 0.496 56 Q N 2.916 122.715 119.800 -0.001 0.000 2.291 56 Q HA -0.093 4.249 4.340 0.002 0.000 0.206 56 Q C 1.579 177.579 176.000 -0.001 0.000 0.976 56 Q CA 0.985 56.785 55.803 -0.004 0.000 0.875 56 Q CB -0.304 28.429 28.738 -0.008 0.000 0.927 56 Q HN 0.440 nan 8.270 nan 0.000 0.450 57 V N -0.974 118.942 119.914 0.004 0.000 2.469 57 V HA -0.223 3.898 4.120 0.002 0.000 0.251 57 V C 1.837 177.937 176.094 0.011 0.000 1.064 57 V CA 1.781 64.085 62.300 0.007 0.000 1.066 57 V CB -0.230 31.599 31.823 0.010 0.000 0.667 57 V HN 0.331 nan 8.190 nan 0.000 0.461 58 V N 1.471 121.391 119.914 0.011 0.000 2.237 58 V HA -0.108 4.013 4.120 0.002 0.000 0.245 58 V C 0.258 176.359 176.094 0.012 0.000 1.046 58 V CA 2.560 64.869 62.300 0.015 0.000 1.007 58 V CB -2.151 29.682 31.823 0.016 0.000 0.638 58 V HN 0.539 nan 8.190 nan 0.000 0.445 59 P HA -0.101 nan 4.420 nan 0.000 0.221 59 P C 0.802 178.106 177.300 0.006 0.000 1.150 59 P CA 1.302 64.403 63.100 0.002 0.000 0.800 59 P CB -0.109 31.586 31.700 -0.008 0.000 0.787 60 D N -0.752 119.651 120.400 0.004 0.000 2.378 60 D HA -0.054 4.588 4.640 0.002 0.000 0.222 60 D C 1.080 177.392 176.300 0.020 0.000 0.980 60 D CA 0.764 54.768 54.000 0.007 0.000 0.907 60 D CB -0.414 40.389 40.800 0.004 0.000 0.899 60 D HN 0.237 nan 8.370 nan 0.000 0.527 61 N N -0.552 118.162 118.700 0.025 0.000 2.197 61 N HA 0.028 4.769 4.740 0.002 0.000 0.228 61 N C -0.438 175.099 175.510 0.044 0.000 1.212 61 N CA 0.070 53.141 53.050 0.036 0.000 0.883 61 N CB 1.333 39.840 38.487 0.033 0.000 1.107 61 N HN -0.070 nan 8.380 nan 0.000 0.519 62 T N 1.690 116.266 114.554 0.036 0.000 2.799 62 T HA 0.566 4.917 4.350 0.002 0.000 0.286 62 T C 0.164 174.891 174.700 0.044 0.000 0.973 62 T CA -0.025 62.098 62.100 0.038 0.000 1.035 62 T CB 1.463 70.343 68.868 0.020 0.000 0.932 62 T HN -0.029 nan 8.240 nan 0.000 0.469 63 L N 1.730 122.990 121.223 0.063 0.000 2.327 63 L HA 0.944 5.285 4.340 0.002 0.000 0.258 63 L C -0.465 176.446 176.870 0.069 0.000 1.024 63 L CA -1.222 53.653 54.840 0.058 0.000 0.825 63 L CB 2.062 44.212 42.059 0.153 0.000 1.386 63 L HN 0.751 nan 8.230 nan 0.000 0.417 64 A N 0.217 123.030 122.820 -0.012 0.000 2.604 64 A HA 0.683 5.004 4.320 0.002 0.000 0.295 64 A C -2.363 175.178 177.584 -0.072 0.000 1.067 64 A CA -0.526 51.545 52.037 0.056 0.000 0.683 64 A CB 1.502 20.473 19.000 -0.047 0.000 1.281 64 A HN 0.632 nan 8.150 nan 0.000 0.407 65 W N 1.363 122.615 121.300 -0.080 0.000 2.736 65 W HA 0.613 5.274 4.660 0.002 0.000 0.335 65 W C -1.301 175.164 176.519 -0.089 0.000 1.059 65 W CA -0.498 56.766 57.345 -0.134 0.000 1.226 65 W CB 2.283 31.739 29.460 -0.006 0.000 1.416 65 W HN 0.571 nan 8.180 nan 0.000 0.505 66 V N 2.897 122.715 119.914 -0.160 0.000 2.638 66 V HA 0.386 4.507 4.120 0.002 0.000 0.306 66 V C -0.495 175.595 176.094 -0.007 0.000 1.052 66 V CA -0.939 61.356 62.300 -0.009 0.000 0.885 66 V CB 2.484 34.194 31.823 -0.190 0.000 0.999 66 V HN 0.461 nan 8.190 nan 0.000 0.424 67 W N 3.446 124.806 121.300 0.099 0.000 2.438 67 W HA 0.752 5.413 4.660 0.002 0.000 0.324 67 W C -0.912 175.684 176.519 0.127 0.000 1.119 67 W CA -0.381 57.029 57.345 0.109 0.000 1.221 67 W CB 2.098 31.606 29.460 0.080 0.000 1.253 67 W HN 0.318 nan 8.180 nan 0.000 0.555 68 V N 3.685 123.724 119.914 0.208 0.000 2.888 68 V HA 0.401 4.522 4.120 0.002 0.000 0.309 68 V C -0.255 175.914 176.094 0.125 0.000 1.114 68 V CA -1.165 61.230 62.300 0.158 0.000 0.940 68 V CB 2.323 34.221 31.823 0.124 0.000 1.021 68 V HN 0.445 nan 8.190 nan 0.000 0.426 69 R N 2.070 122.627 120.500 0.095 0.000 2.312 69 R HA 0.590 4.931 4.340 0.002 0.000 0.311 69 R C 0.826 177.147 176.300 0.034 0.000 1.004 69 R CA 0.259 56.400 56.100 0.069 0.000 0.902 69 R CB 1.382 31.715 30.300 0.055 0.000 1.073 69 R HN 1.232 nan 8.270 nan 0.000 0.457 70 G N 2.527 111.345 108.800 0.029 0.000 2.248 70 G HA2 -0.229 3.732 3.960 0.002 0.000 0.252 70 G HA3 -0.229 3.732 3.960 0.002 0.000 0.252 70 G C 0.390 175.292 174.900 0.003 0.000 1.085 70 G CA -0.024 45.079 45.100 0.005 0.000 0.845 70 G HN 0.601 nan 8.290 nan 0.000 0.494 71 L N -0.066 121.181 121.223 0.040 0.000 2.043 71 L HA -0.023 4.318 4.340 0.002 0.000 0.212 71 L C 2.355 179.285 176.870 0.099 0.000 1.075 71 L CA 2.888 57.784 54.840 0.093 0.000 0.752 71 L CB -0.151 41.973 42.059 0.108 0.000 0.891 71 L HN 0.419 nan 8.230 nan 0.000 0.432 72 D N -0.768 119.658 120.400 0.044 0.000 2.178 72 D HA -0.185 4.457 4.640 0.002 0.000 0.202 72 D C 1.929 178.232 176.300 0.005 0.000 0.974 72 D CA 1.385 55.403 54.000 0.029 0.000 0.841 72 D CB 0.085 40.889 40.800 0.006 0.000 0.953 72 D HN 0.580 nan 8.370 nan 0.000 0.478 73 E N 0.389 120.567 120.200 -0.038 0.000 2.072 73 E HA -0.134 4.218 4.350 0.002 0.000 0.191 73 E C 2.103 178.593 176.600 -0.184 0.000 0.985 73 E CA 0.258 56.605 56.400 -0.089 0.000 0.801 73 E CB 0.012 29.658 29.700 -0.090 0.000 0.750 73 E HN 0.077 nan 8.360 nan 0.000 0.452 74 L N 0.108 121.192 121.223 -0.232 0.000 2.056 74 L HA -0.175 4.166 4.340 0.002 0.000 0.207 74 L C 2.185 178.722 176.870 -0.555 0.000 1.078 74 L CA 1.561 56.080 54.840 -0.535 0.000 0.749 74 L CB -0.443 41.281 42.059 -0.559 0.000 0.901 74 L HN 0.118 nan 8.230 nan 0.000 0.433 75 Y N 0.046 120.096 120.300 -0.417 0.000 2.181 75 Y HA -0.241 4.310 4.550 0.003 0.000 0.288 75 Y C 2.397 178.099 175.900 -0.330 0.000 1.146 75 Y CA 1.709 59.489 58.100 -0.532 0.000 1.164 75 Y CB -0.552 37.611 38.460 -0.496 0.000 0.982 75 Y HN 0.263 nan 8.280 nan 0.000 0.515 76 A N -0.065 122.659 122.820 -0.161 0.000 1.902 76 A HA -0.229 4.092 4.320 0.002 0.000 0.217 76 A C 2.252 179.716 177.584 -0.200 0.000 1.181 76 A CA 1.797 53.735 52.037 -0.164 0.000 0.623 76 A CB -0.894 18.060 19.000 -0.078 0.000 0.818 76 A HN 0.637 nan 8.150 nan 0.000 0.443 77 E N -1.195 118.867 120.200 -0.231 0.000 2.031 77 E HA -0.229 4.122 4.350 0.002 0.000 0.193 77 E C 1.688 178.258 176.600 -0.050 0.000 0.994 77 E CA 1.515 57.809 56.400 -0.178 0.000 0.800 77 E CB -0.245 29.285 29.700 -0.283 0.000 0.752 77 E HN 0.756 nan 8.360 nan 0.000 0.447 78 W N 1.040 122.168 121.300 -0.287 0.000 2.519 78 W HA -0.005 4.656 4.660 0.002 0.000 0.266 78 W C 2.615 178.903 176.519 -0.385 0.000 1.253 78 W CA 1.113 58.258 57.345 -0.333 0.000 1.274 78 W CB -0.911 28.334 29.460 -0.358 0.000 1.114 78 W HN 0.213 nan 8.180 nan 0.000 0.596 79 S N -0.213 115.317 115.700 -0.284 0.000 2.507 79 S HA -0.119 4.352 4.470 0.002 0.000 0.235 79 S C 1.267 175.758 174.600 -0.180 0.000 0.988 79 S CA 0.996 58.989 58.200 -0.345 0.000 0.944 79 S CB -0.188 62.736 63.200 -0.459 0.000 0.762 79 S HN 0.083 nan 8.310 nan 0.000 0.526 80 E N 1.096 121.223 120.200 -0.121 0.000 2.478 80 E HA 0.106 4.457 4.350 0.002 0.000 0.194 80 E C 1.686 178.242 176.600 -0.073 0.000 1.045 80 E CA 0.720 57.069 56.400 -0.084 0.000 0.868 80 E CB 0.562 30.224 29.700 -0.064 0.000 0.885 80 E HN 0.730 nan 8.360 nan 0.000 0.505 81 V N -3.617 116.248 119.914 -0.082 0.000 3.451 81 V HA 0.303 4.424 4.120 0.002 0.000 0.288 81 V C 0.561 176.599 176.094 -0.093 0.000 1.502 81 V CA -0.344 61.902 62.300 -0.090 0.000 1.026 81 V CB 0.833 32.584 31.823 -0.121 0.000 0.840 81 V HN -0.176 nan 8.190 nan 0.000 0.437 82 V N 0.916 120.767 119.914 -0.105 0.000 2.638 82 V HA 0.576 4.697 4.120 0.002 0.000 0.306 82 V C 0.258 176.290 176.094 -0.103 0.000 1.052 82 V CA -0.096 62.151 62.300 -0.090 0.000 0.885 82 V CB 1.811 33.569 31.823 -0.107 0.000 0.999 82 V HN 0.362 nan 8.190 nan 0.000 0.424 83 S N 3.366 119.020 115.700 -0.076 0.000 2.560 83 S HA 0.315 4.787 4.470 0.002 0.000 0.284 83 S C 0.405 174.964 174.600 -0.069 0.000 1.327 83 S CA 0.339 58.498 58.200 -0.069 0.000 1.055 83 S CB 0.464 63.632 63.200 -0.053 0.000 0.868 83 S HN 1.060 nan 8.310 nan 0.000 0.506 93 A N 1.427 124.181 122.820 -0.110 0.000 2.608 93 A HA 0.776 5.097 4.320 0.002 0.000 0.292 93 A C -1.135 176.438 177.584 -0.017 0.000 1.066 93 A CA -0.672 51.330 52.037 -0.058 0.000 0.676 93 A CB 1.577 20.549 19.000 -0.047 0.000 1.277 93 A HN 0.833 nan 8.150 nan 0.000 0.413 94 M N 0.237 119.841 119.600 0.008 0.000 2.572 94 M HA 0.763 5.245 4.480 0.002 0.000 0.299 94 M C 0.050 176.419 176.300 0.115 0.000 1.205 94 M CA -0.307 55.047 55.300 0.091 0.000 0.876 94 M CB 1.886 34.563 32.600 0.128 0.000 1.728 94 M HN 0.941 nan 8.290 nan 0.000 0.458 95 T N -1.291 113.365 114.554 0.170 0.000 2.732 95 T HA 0.394 4.745 4.350 0.002 0.000 0.287 95 T C 0.089 174.904 174.700 0.192 0.000 0.993 95 T CA -0.544 61.641 62.100 0.142 0.000 0.966 95 T CB 0.785 69.719 68.868 0.109 0.000 1.047 95 T HN 0.794 nan 8.240 nan 0.000 0.527 96 E N -0.326 119.935 120.200 0.103 0.000 2.369 96 E HA 0.360 4.711 4.350 0.002 0.000 0.255 96 E C -0.145 176.403 176.600 -0.086 0.000 1.172 96 E CA -0.573 55.831 56.400 0.007 0.000 0.932 96 E CB 0.701 30.400 29.700 -0.003 0.000 1.040 96 E HN 0.493 nan 8.360 nan 0.000 0.454 97 I N 1.002 121.392 120.570 -0.301 0.000 2.474 97 I HA 0.291 4.463 4.170 0.002 0.000 0.287 97 I C 0.614 176.693 176.117 -0.062 0.000 1.048 97 I CA 0.129 61.327 61.300 -0.170 0.000 1.383 97 I CB 0.943 38.773 38.000 -0.283 0.000 1.412 97 I HN 0.454 nan 8.210 nan 0.000 0.531 98 G N 4.796 113.600 108.800 0.006 0.000 2.695 98 G HA2 0.420 4.382 3.960 0.002 0.000 0.290 98 G HA3 0.420 4.382 3.960 0.002 0.000 0.290 98 G C -1.329 173.592 174.900 0.036 0.000 1.410 98 G CA -0.489 44.622 45.100 0.018 0.000 0.844 98 G HN 0.411 nan 8.290 nan 0.000 0.478 99 E N 0.763 120.984 120.200 0.035 0.000 2.229 99 E HA 0.337 4.688 4.350 0.002 0.000 0.283 99 E C -0.248 176.386 176.600 0.057 0.000 1.030 99 E CA -0.207 56.219 56.400 0.043 0.000 0.836 99 E CB 1.804 31.524 29.700 0.034 0.000 1.068 99 E HN 0.338 nan 8.360 nan 0.000 0.401 104 R N 0.470 121.004 120.500 0.057 0.000 2.298 104 R HA 0.562 4.903 4.340 0.002 0.000 0.310 104 R C 0.145 176.454 176.300 0.015 0.000 1.068 104 R CA 0.036 56.160 56.100 0.039 0.000 0.957 104 R CB 0.503 30.825 30.300 0.036 0.000 1.003 104 R HN 0.775 nan 8.270 nan 0.000 0.454 105 E N 3.728 123.946 120.200 0.029 0.000 2.445 105 E HA 0.423 4.775 4.350 0.002 0.000 0.279 105 E C -1.464 175.185 176.600 0.081 0.000 1.018 105 E CA -1.014 55.381 56.400 -0.008 0.000 0.816 105 E CB 1.098 30.786 29.700 -0.021 0.000 1.356 105 E HN 0.393 nan 8.360 nan 0.000 0.462 106 F N -0.701 119.268 119.950 0.032 0.000 2.629 106 F HA 0.943 5.472 4.527 0.002 0.000 0.316 106 F C -1.335 174.470 175.800 0.008 0.000 1.081 106 F CA -1.049 56.965 58.000 0.023 0.000 0.954 106 F CB 1.498 40.534 39.000 0.059 0.000 1.337 106 F HN 0.686 nan 8.300 nan 0.000 0.474 107 A N 1.931 124.846 122.820 0.157 0.000 2.401 107 A HA 0.827 5.149 4.320 0.002 0.000 0.310 107 A C -2.006 175.691 177.584 0.189 0.000 1.075 107 A CA -0.877 51.050 52.037 -0.183 0.000 0.746 107 A CB 1.698 20.244 19.000 -0.758 0.000 1.277 107 A HN 1.143 nan 8.150 nan 0.000 0.425 108 L N 1.574 122.906 121.223 0.182 0.000 2.410 108 L HA 0.676 5.017 4.340 0.002 0.000 0.270 108 L C -0.257 176.658 176.870 0.075 0.000 0.983 108 L CA -0.607 54.356 54.840 0.205 0.000 0.822 108 L CB 1.563 43.822 42.059 0.332 0.000 1.285 108 L HN 0.844 nan 8.230 nan 0.000 0.409 109 R N 3.224 123.721 120.500 -0.005 0.000 2.255 109 R HA 0.300 4.642 4.340 0.002 0.000 0.326 109 R C -0.946 175.250 176.300 -0.174 0.000 0.986 109 R CA -0.617 55.450 56.100 -0.055 0.000 0.847 109 R CB 0.924 31.184 30.300 -0.065 0.000 1.111 109 R HN 0.782 nan 8.270 nan 0.000 0.452 110 D N 4.513 124.794 120.400 -0.198 0.000 2.423 110 D HA 0.189 4.830 4.640 0.002 0.000 0.255 110 D C -1.862 174.107 176.300 -0.551 0.000 1.174 110 D CA -2.072 51.587 54.000 -0.569 0.000 1.008 110 D CB 0.427 41.074 40.800 -0.254 0.000 1.101 110 D HN 0.208 nan 8.370 nan 0.000 0.516 111 P HA -0.008 nan 4.420 nan 0.000 0.219 111 P C 0.863 178.025 177.300 -0.231 0.000 1.146 111 P CA 1.963 64.795 63.100 -0.446 0.000 0.808 111 P CB 0.005 31.439 31.700 -0.443 0.000 0.779 112 A N -1.338 121.378 122.820 -0.172 0.000 2.169 112 A HA 0.418 4.740 4.320 0.002 0.000 0.212 112 A C 1.794 179.339 177.584 -0.065 0.000 1.153 112 A CA 1.092 53.079 52.037 -0.082 0.000 0.756 112 A CB -0.976 18.005 19.000 -0.031 0.000 0.813 112 A HN 0.259 nan 8.150 nan 0.000 0.471 113 G N -0.962 107.789 108.800 -0.082 0.000 2.218 113 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 113 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 113 G C 0.033 174.922 174.900 -0.020 0.000 0.994 113 G CA -0.049 45.020 45.100 -0.052 0.000 0.637 113 G HN 0.464 nan 8.290 nan 0.000 0.505 114 N N 0.059 118.762 118.700 0.005 0.000 2.479 114 N HA 0.336 5.078 4.740 0.002 0.000 0.257 114 N C -0.311 175.227 175.510 0.047 0.000 1.232 114 N CA 0.843 53.914 53.050 0.036 0.000 0.920 114 N CB 1.646 40.172 38.487 0.065 0.000 1.105 114 N HN 0.356 nan 8.380 nan 0.000 0.444 115 C N 2.693 122.015 119.300 0.036 0.000 2.316 115 C HA 0.474 4.936 4.460 0.002 0.000 0.324 115 C C -0.435 174.550 174.990 -0.009 0.000 1.226 115 C CA -0.435 58.593 59.018 0.016 0.000 1.450 115 C CB -0.678 27.073 27.740 0.019 0.000 2.123 115 C HN 0.401 nan 8.230 nan 0.000 0.454 116 V N 7.424 127.336 119.914 -0.002 0.000 2.417 116 V HA 0.463 4.585 4.120 0.002 0.000 0.291 116 V C 0.026 175.883 176.094 -0.395 0.000 1.024 116 V CA -0.419 61.788 62.300 -0.156 0.000 0.861 116 V CB 1.212 33.070 31.823 0.059 0.000 0.985 116 V HN 0.811 nan 8.190 nan 0.000 0.436 117 H N 4.166 122.659 119.070 -0.961 0.000 2.473 117 H HA 0.469 5.027 4.556 0.002 0.000 0.327 117 H C -1.349 173.311 175.328 -1.114 0.000 1.105 117 H CA -0.254 55.186 56.048 -1.013 0.000 1.280 117 H CB 1.629 30.391 29.762 -1.667 0.000 1.450 117 H HN 0.470 nan 8.280 nan 0.000 0.492 118 F N 1.814 121.390 119.950 -0.624 0.000 2.449 118 F HA 0.278 4.806 4.527 0.002 0.000 0.342 118 F C -0.152 175.287 175.800 -0.602 0.000 1.127 118 F CA -0.724 56.902 58.000 -0.624 0.000 0.975 118 F CB 1.577 40.015 39.000 -0.937 0.000 1.146 118 F HN 0.147 nan 8.300 nan 0.000 0.444 119 V N 2.796 122.409 119.914 -0.501 0.000 2.555 119 V HA 0.728 4.849 4.120 0.002 0.000 0.302 119 V C -0.006 175.870 176.094 -0.363 0.000 1.038 119 V CA -1.258 60.717 62.300 -0.542 0.000 0.887 119 V CB 1.659 32.797 31.823 -1.143 0.000 0.991 119 V HN 0.864 nan 8.190 nan 0.000 0.434 120 A N 3.096 125.847 122.820 -0.115 0.000 2.450 120 A HA 0.383 4.704 4.320 0.002 0.000 0.255 120 A C 0.326 178.003 177.584 0.155 0.000 1.096 120 A CA -0.045 52.011 52.037 0.031 0.000 0.778 120 A CB 0.032 19.062 19.000 0.051 0.000 1.031 120 A HN 0.915 nan 8.150 nan 0.000 0.494 121 E N 0.000 120.340 120.200 0.233 0.000 2.725 121 E HA 0.000 4.351 4.350 0.002 0.000 0.291 121 E CA 0.000 56.591 56.400 0.318 0.000 0.976 121 E CB 0.000 29.841 29.700 0.235 0.000 0.812 121 E HN 0.000 nan 8.360 nan 0.000 0.440