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 1pzw_1_A DATA FIRST_RESID 2 DATA SEQUENCE DICRLCLRGV SGAQMCLQIF DVDSGESKVA EVLRQHFWFE VLPNDEISKV DATA SEQUENCE ICNVCWTQVS EFHQFYVSIQ EAQVIYATTS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 3 I N 0.945 121.503 120.570 -0.020 0.000 2.802 3 I HA 0.317 4.486 4.170 -0.001 0.000 0.298 3 I C -0.564 175.536 176.117 -0.027 0.000 1.176 3 I CA -0.611 60.675 61.300 -0.023 0.000 1.025 3 I CB 1.757 39.740 38.000 -0.028 0.000 1.243 3 I HN 0.569 nan 8.210 nan 0.000 0.424 4 C N 5.940 125.225 119.300 -0.025 0.000 2.648 4 C HA 0.245 4.704 4.460 -0.001 0.000 0.415 4 C C 2.043 177.003 174.990 -0.051 0.000 1.366 4 C CA -0.169 58.833 59.018 -0.028 0.000 1.756 4 C CB -0.223 27.510 27.740 -0.012 0.000 2.549 4 C HN 0.956 nan 8.230 nan 0.000 0.597 5 R N 3.454 123.919 120.500 -0.059 0.000 2.127 5 R HA -0.087 4.252 4.340 -0.001 0.000 0.238 5 R C 1.407 177.618 176.300 -0.148 0.000 1.134 5 R CA 2.016 58.058 56.100 -0.097 0.000 0.975 5 R CB -0.381 29.879 30.300 -0.066 0.000 0.865 5 R HN 0.831 nan 8.270 nan 0.000 0.447 6 L N -0.848 120.312 121.223 -0.105 0.000 2.062 6 L HA -0.035 4.304 4.340 -0.001 0.000 0.202 6 L C 2.408 179.234 176.870 -0.075 0.000 1.079 6 L CA 1.687 56.455 54.840 -0.120 0.000 0.755 6 L CB -0.731 41.256 42.059 -0.119 0.000 0.913 6 L HN 0.489 nan 8.230 nan 0.000 0.445 7 C N -2.475 116.806 119.300 -0.032 0.000 2.594 7 C HA 0.301 4.761 4.460 -0.001 0.000 0.265 7 C C 1.653 176.635 174.990 -0.014 0.000 1.351 7 C CA -0.598 58.419 59.018 -0.002 0.000 1.744 7 C CB -1.011 26.739 27.740 0.017 0.000 1.890 7 C HN 0.512 nan 8.230 nan 0.000 0.551 8 L N -0.525 120.677 121.223 -0.035 0.000 4.232 8 L HA -0.211 4.128 4.340 -0.001 0.000 0.415 8 L C 0.699 177.557 176.870 -0.020 0.000 1.168 8 L CA 0.689 55.506 54.840 -0.038 0.000 0.966 8 L CB -1.952 40.079 42.059 -0.046 0.000 2.052 8 L HN 0.551 nan 8.230 nan 0.000 0.887 9 R N 0.332 120.826 120.500 -0.011 0.000 2.543 9 R HA 0.526 4.865 4.340 -0.001 0.000 0.268 9 R C 0.893 177.190 176.300 -0.006 0.000 1.067 9 R CA 0.116 56.214 56.100 -0.004 0.000 1.142 9 R CB 0.682 30.985 30.300 0.004 0.000 1.110 9 R HN 0.114 nan 8.270 nan 0.000 0.549 10 G N 0.624 109.422 108.800 -0.003 0.000 2.313 10 G HA2 0.131 4.090 3.960 -0.001 0.000 0.250 10 G HA3 0.131 4.090 3.960 -0.001 0.000 0.250 10 G C -0.145 174.753 174.900 -0.003 0.000 1.281 10 G CA -0.417 44.681 45.100 -0.004 0.000 0.917 10 G HN 0.252 nan 8.290 nan 0.000 0.501 11 V N 3.393 123.303 119.914 -0.005 0.000 2.455 11 V HA 0.029 4.148 4.120 -0.001 0.000 0.273 11 V C 1.431 177.523 176.094 -0.003 0.000 1.045 11 V CA 0.068 62.366 62.300 -0.004 0.000 0.976 11 V CB 1.106 32.924 31.823 -0.008 0.000 0.993 11 V HN 0.912 nan 8.190 nan 0.000 0.475 12 S N 4.099 119.799 115.700 -0.000 0.000 2.353 12 S HA -0.077 4.392 4.470 -0.001 0.000 0.222 12 S C 1.559 176.158 174.600 -0.002 0.000 1.035 12 S CA 1.727 59.927 58.200 0.000 0.000 1.025 12 S CB -0.029 63.172 63.200 0.003 0.000 0.902 12 S HN 1.015 nan 8.310 nan 0.000 0.440 13 G N -1.620 107.179 108.800 -0.002 0.000 2.917 13 G HA2 0.543 4.502 3.960 -0.001 0.000 0.202 13 G HA3 0.543 4.502 3.960 -0.001 0.000 0.202 13 G C 0.420 175.316 174.900 -0.006 0.000 1.302 13 G CA 0.700 45.797 45.100 -0.004 0.000 0.685 13 G HN 0.816 nan 8.290 nan 0.000 0.914 14 A N -1.041 121.775 122.820 -0.007 0.000 2.415 14 A HA 0.131 4.450 4.320 -0.001 0.000 0.219 14 A C 1.011 178.588 177.584 -0.012 0.000 2.882 14 A CA 0.994 53.024 52.037 -0.011 0.000 1.551 14 A CB -0.716 18.276 19.000 -0.013 0.000 0.227 14 A HN 0.246 nan 8.150 nan 0.000 0.538 15 Q N -0.268 119.528 119.800 -0.006 0.000 2.247 15 Q HA 0.373 4.712 4.340 -0.001 0.000 0.205 15 Q C 1.108 177.110 176.000 0.003 0.000 0.896 15 Q CA 0.158 55.959 55.803 -0.004 0.000 0.950 15 Q CB -0.230 28.508 28.738 -0.001 0.000 1.054 15 Q HN 0.699 nan 8.270 nan 0.000 0.482 16 M N -0.814 118.789 119.600 0.005 0.000 2.333 16 M HA 0.175 4.654 4.480 -0.001 0.000 0.257 16 M C -0.521 175.788 176.300 0.014 0.000 1.078 16 M CA 0.022 55.331 55.300 0.014 0.000 1.005 16 M CB 0.916 33.526 32.600 0.016 0.000 1.444 16 M HN 0.155 nan 8.290 nan 0.000 0.496 17 C N 0.998 120.296 119.300 -0.004 0.000 2.634 17 C HA 0.652 5.111 4.460 -0.001 0.000 0.313 17 C C -0.254 174.700 174.990 -0.060 0.000 1.198 17 C CA -1.138 57.866 59.018 -0.023 0.000 1.605 17 C CB 1.670 29.394 27.740 -0.027 0.000 2.196 17 C HN 0.160 nan 8.230 nan 0.000 0.486 18 L N 2.874 124.030 121.223 -0.113 0.000 2.325 18 L HA 0.392 4.731 4.340 -0.001 0.000 0.279 18 L C 0.257 177.016 176.870 -0.184 0.000 1.054 18 L CA 0.157 54.877 54.840 -0.199 0.000 0.804 18 L CB 0.576 42.396 42.059 -0.400 0.000 1.200 18 L HN 0.542 nan 8.230 nan 0.000 0.436 19 Q N 2.936 122.636 119.800 -0.167 0.000 2.293 19 Q HA 0.236 4.575 4.340 -0.001 0.000 0.263 19 Q C 1.065 176.927 176.000 -0.230 0.000 1.002 19 Q CA 0.104 55.825 55.803 -0.138 0.000 0.910 19 Q CB 1.365 30.054 28.738 -0.082 0.000 1.185 19 Q HN 0.621 nan 8.270 nan 0.000 0.401 20 I N 1.360 121.784 120.570 -0.244 0.000 2.202 20 I HA -0.185 3.984 4.170 -0.001 0.000 0.242 20 I C 0.416 176.140 176.117 -0.654 0.000 1.091 20 I CA 1.378 62.401 61.300 -0.462 0.000 1.368 20 I CB 0.101 37.860 38.000 -0.403 0.000 1.058 20 I HN 0.372 nan 8.210 nan 0.000 0.410 21 F N -0.604 119.294 119.950 -0.087 0.000 2.561 21 F HA 0.402 4.927 4.527 -0.002 0.000 0.321 21 F C -0.484 175.278 175.800 -0.063 0.000 1.065 21 F CA -0.875 57.085 58.000 -0.068 0.000 0.934 21 F CB 1.626 40.595 39.000 -0.051 0.000 1.215 21 F HN -0.247 nan 8.300 nan 0.000 0.471 22 D N 1.228 121.713 120.400 0.141 0.000 2.386 22 D HA 0.475 5.114 4.640 -0.001 0.000 0.247 22 D C -1.365 174.966 176.300 0.052 0.000 1.336 22 D CA -0.045 53.991 54.000 0.059 0.000 0.976 22 D CB 1.208 42.013 40.800 0.009 0.000 1.257 22 D HN 0.353 nan 8.370 nan 0.000 0.570 23 V N 3.698 123.634 119.914 0.038 0.000 3.825 23 V HA -0.263 3.857 4.120 -0.001 0.000 0.521 23 V C 0.092 176.193 176.094 0.013 0.000 0.682 23 V CA 1.040 63.349 62.300 0.014 0.000 2.054 23 V CB -0.552 31.275 31.823 0.006 0.000 2.452 23 V HN 1.029 nan 8.190 nan 0.000 0.514 24 D N 2.790 123.189 120.400 -0.001 0.000 2.927 24 D HA -0.133 4.506 4.640 -0.001 0.000 0.236 24 D C 0.728 177.036 176.300 0.013 0.000 1.163 24 D CA 1.347 55.346 54.000 -0.003 0.000 0.801 24 D CB -0.330 40.470 40.800 -0.001 0.000 0.975 24 D HN 0.849 nan 8.370 nan 0.000 0.413 25 S N -0.087 115.619 115.700 0.010 0.000 2.646 25 S HA 0.716 5.185 4.470 -0.001 0.000 0.192 25 S C 1.030 175.671 174.600 0.068 0.000 1.218 25 S CA -0.087 58.157 58.200 0.073 0.000 1.545 25 S CB 0.137 63.380 63.200 0.073 0.000 0.737 25 S HN 1.106 nan 8.310 nan 0.000 0.467 26 G N 1.139 109.989 108.800 0.083 0.000 2.977 26 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.686 26 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.686 26 G C -0.844 174.152 174.900 0.161 0.000 1.088 26 G CA -0.113 45.047 45.100 0.099 0.000 0.845 26 G HN 0.761 nan 8.290 nan 0.000 0.565 27 E N 0.323 120.633 120.200 0.183 0.000 7.473 27 E HA -0.079 4.270 4.350 -0.001 0.000 0.374 27 E C 0.614 177.261 176.600 0.080 0.000 0.644 27 E CA 0.918 57.383 56.400 0.110 0.000 1.131 27 E CB -1.208 28.528 29.700 0.060 0.000 0.938 27 E HN 1.509 nan 8.360 nan 0.000 0.266 28 S N 2.183 117.874 115.700 -0.015 0.000 2.691 28 S HA 0.116 4.585 4.470 -0.001 0.000 0.258 28 S C 0.932 175.432 174.600 -0.167 0.000 1.078 28 S CA 0.816 58.916 58.200 -0.166 0.000 1.000 28 S CB 0.283 63.179 63.200 -0.506 0.000 0.942 28 S HN 0.550 nan 8.310 nan 0.000 0.521 29 K N -0.331 120.004 120.400 -0.108 0.000 6.796 29 K HA -0.210 4.109 4.320 -0.001 0.000 0.469 29 K C 1.152 177.688 176.600 -0.105 0.000 0.368 29 K CA 1.760 57.999 56.287 -0.079 0.000 1.945 29 K CB -2.225 30.241 32.500 -0.056 0.000 0.693 29 K HN 0.314 nan 8.250 nan 0.000 0.773 30 V N 1.260 121.027 119.914 -0.245 0.000 2.295 30 V HA -0.272 3.847 4.120 -0.001 0.000 0.246 30 V C 2.606 178.584 176.094 -0.193 0.000 1.049 30 V CA 2.539 64.633 62.300 -0.344 0.000 1.024 30 V CB -0.772 30.660 31.823 -0.652 0.000 0.648 30 V HN 0.619 nan 8.190 nan 0.000 0.447 31 A N -0.581 122.057 122.820 -0.304 0.000 1.902 31 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 31 A C 2.276 179.829 177.584 -0.051 0.000 1.181 31 A CA 2.100 54.010 52.037 -0.212 0.000 0.623 31 A CB -0.551 18.267 19.000 -0.302 0.000 0.818 31 A HN 0.638 nan 8.150 nan 0.000 0.443 32 E N -0.371 119.801 120.200 -0.046 0.000 2.077 32 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 32 E C 1.855 178.445 176.600 -0.017 0.000 0.989 32 E CA 1.454 57.846 56.400 -0.013 0.000 0.800 32 E CB -0.094 29.598 29.700 -0.012 0.000 0.746 32 E HN 0.346 nan 8.360 nan 0.000 0.452 33 V N 1.066 120.976 119.914 -0.007 0.000 2.379 33 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 33 V C 2.388 178.565 176.094 0.139 0.000 1.044 33 V CA 1.310 63.602 62.300 -0.013 0.000 1.036 33 V CB -0.373 31.449 31.823 -0.001 0.000 0.664 33 V HN 0.333 nan 8.190 nan 0.000 0.453 34 L N -0.556 120.785 121.223 0.197 0.000 2.083 34 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 34 L C 2.761 179.721 176.870 0.150 0.000 1.083 34 L CA 1.586 56.585 54.840 0.265 0.000 0.752 34 L CB -0.606 41.542 42.059 0.147 0.000 0.899 34 L HN 0.235 nan 8.230 nan 0.000 0.433 35 R N -0.298 120.220 120.500 0.031 0.000 2.115 35 R HA -0.150 4.189 4.340 -0.001 0.000 0.230 35 R C 2.257 178.505 176.300 -0.088 0.000 1.111 35 R CA 1.064 57.148 56.100 -0.027 0.000 0.976 35 R CB -0.181 30.116 30.300 -0.006 0.000 0.870 35 R HN 0.522 nan 8.270 nan 0.000 0.445 36 Q N -0.792 118.901 119.800 -0.178 0.000 2.224 36 Q HA -0.124 4.215 4.340 -0.001 0.000 0.203 36 Q C 1.002 176.641 176.000 -0.602 0.000 0.970 36 Q CA 0.991 56.550 55.803 -0.407 0.000 0.865 36 Q CB 0.210 28.587 28.738 -0.601 0.000 0.922 36 Q HN 0.558 nan 8.270 nan 0.000 0.445 37 H N -2.444 116.544 119.070 -0.137 0.000 2.986 37 H HA 0.220 4.775 4.556 -0.002 0.000 0.267 37 H C -0.273 174.661 175.328 -0.657 0.000 1.072 37 H CA 0.127 55.962 56.048 -0.354 0.000 1.202 37 H CB 0.612 30.142 29.762 -0.387 0.000 1.535 37 H HN 0.024 nan 8.280 nan 0.000 0.522 38 F N -0.540 119.335 119.950 -0.124 0.000 2.598 38 F HA 0.195 4.722 4.527 -0.000 0.000 0.327 38 F C 0.671 176.246 175.800 -0.375 0.000 1.057 38 F CA -1.330 56.450 58.000 -0.367 0.000 0.957 38 F CB 0.943 39.308 39.000 -1.059 0.000 1.278 38 F HN 0.031 nan 8.300 nan 0.000 0.484 39 W N 0.352 121.538 121.300 -0.189 0.000 2.872 39 W HA 0.293 4.952 4.660 -0.002 0.000 0.266 39 W C -0.019 176.504 176.519 0.007 0.000 1.276 39 W CA -0.538 56.775 57.345 -0.053 0.000 1.471 39 W CB -0.670 28.817 29.460 0.046 0.000 1.071 39 W HN 0.190 nan 8.180 nan 0.000 0.619 40 F N 1.692 121.288 119.950 -0.589 0.000 2.375 40 F HA 0.626 5.152 4.527 -0.000 0.000 0.317 40 F C 0.418 176.122 175.800 -0.159 0.000 1.124 40 F CA -2.026 55.775 58.000 -0.333 0.000 1.050 40 F CB 0.174 38.900 39.000 -0.458 0.000 1.314 40 F HN -0.188 nan 8.300 nan 0.000 0.511 41 E N 0.169 120.491 120.200 0.203 0.000 2.242 41 E HA 0.556 4.906 4.350 -0.001 0.000 0.275 41 E C -1.574 175.147 176.600 0.200 0.000 1.002 41 E CA -0.905 55.577 56.400 0.137 0.000 0.841 41 E CB 1.647 31.405 29.700 0.097 0.000 1.109 41 E HN 0.567 nan 8.360 nan 0.000 0.394 42 V N 4.729 124.745 119.914 0.170 0.000 2.350 42 V HA 0.485 4.604 4.120 -0.001 0.000 0.285 42 V C -0.868 175.401 176.094 0.293 0.000 1.014 42 V CA -0.883 61.552 62.300 0.226 0.000 0.831 42 V CB 0.098 32.034 31.823 0.187 0.000 1.000 42 V HN 0.507 nan 8.190 nan 0.000 0.433 43 L N 3.448 124.790 121.223 0.198 0.000 2.371 43 L HA 0.742 5.081 4.340 -0.001 0.000 0.262 43 L C -2.011 174.620 176.870 -0.397 0.000 1.006 43 L CA -2.117 52.692 54.840 -0.052 0.000 0.818 43 L CB 0.848 42.872 42.059 -0.057 0.000 1.354 43 L HN 0.106 nan 8.230 nan 0.000 0.415 44 P HA -0.218 nan 4.420 nan 0.000 0.217 44 P C 0.540 177.611 177.300 -0.383 0.000 1.158 44 P CA 2.231 64.759 63.100 -0.954 0.000 0.887 44 P CB -0.076 31.231 31.700 -0.655 0.000 0.792 45 N N -1.252 117.305 118.700 -0.238 0.000 2.046 45 N HA -0.110 4.629 4.740 -0.001 0.000 0.190 45 N C -0.160 175.301 175.510 -0.081 0.000 1.085 45 N CA 0.732 53.706 53.050 -0.128 0.000 0.876 45 N CB -1.242 37.188 38.487 -0.095 0.000 1.052 45 N HN -0.117 nan 8.380 nan 0.000 0.432 46 D N -0.517 119.847 120.400 -0.060 0.000 5.070 46 D HA -0.145 4.494 4.640 -0.001 0.000 0.239 46 D C 0.281 176.558 176.300 -0.039 0.000 1.194 46 D CA 0.366 54.342 54.000 -0.040 0.000 1.284 46 D CB -0.170 40.619 40.800 -0.018 0.000 0.729 46 D HN 0.629 nan 8.370 nan 0.000 0.365 47 E N 2.519 122.695 120.200 -0.039 0.000 2.267 47 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 47 E C 1.789 178.365 176.600 -0.040 0.000 0.998 47 E CA 0.761 57.139 56.400 -0.036 0.000 0.830 47 E CB 0.197 29.877 29.700 -0.034 0.000 0.751 47 E HN 0.530 nan 8.360 nan 0.000 0.491 48 I N -0.245 120.295 120.570 -0.050 0.000 2.185 48 I HA 0.008 4.177 4.170 -0.001 0.000 0.235 48 I C 1.451 177.540 176.117 -0.047 0.000 1.069 48 I CA 0.658 61.920 61.300 -0.062 0.000 1.354 48 I CB -1.110 36.829 38.000 -0.101 0.000 1.093 48 I HN -0.025 nan 8.210 nan 0.000 0.411 49 S N -0.259 115.420 115.700 -0.036 0.000 2.683 49 S HA 0.277 4.746 4.470 -0.001 0.000 0.278 49 S C -0.868 173.740 174.600 0.013 0.000 1.059 49 S CA -0.683 57.505 58.200 -0.019 0.000 0.847 49 S CB 0.816 63.996 63.200 -0.034 0.000 1.078 49 S HN 0.462 nan 8.310 nan 0.000 0.456 50 K N 1.439 121.858 120.400 0.033 0.000 2.706 50 K HA 0.595 4.914 4.320 -0.001 0.000 0.203 50 K C -0.690 175.924 176.600 0.025 0.000 1.102 50 K CA -0.432 55.912 56.287 0.095 0.000 1.058 50 K CB 1.056 33.654 32.500 0.164 0.000 0.779 50 K HN 0.246 nan 8.250 nan 0.000 0.483 51 V N 1.587 121.491 119.914 -0.016 0.000 2.823 51 V HA 0.563 4.682 4.120 -0.001 0.000 0.312 51 V C -1.408 174.655 176.094 -0.052 0.000 1.072 51 V CA -1.050 61.221 62.300 -0.047 0.000 0.937 51 V CB 2.369 34.172 31.823 -0.033 0.000 1.013 51 V HN 0.416 nan 8.190 nan 0.000 0.430 52 I N 5.203 125.734 120.570 -0.066 0.000 2.499 52 I HA 0.499 4.668 4.170 -0.001 0.000 0.288 52 I C 0.148 176.269 176.117 0.006 0.000 1.048 52 I CA -0.568 60.717 61.300 -0.025 0.000 1.062 52 I CB 1.261 39.254 38.000 -0.012 0.000 1.238 52 I HN 0.961 nan 8.210 nan 0.000 0.426 53 C N 5.248 124.567 119.300 0.032 0.000 2.689 53 C HA 0.162 4.621 4.460 -0.001 0.000 0.409 53 C C 1.828 176.880 174.990 0.104 0.000 1.293 53 C CA -0.313 58.733 59.018 0.047 0.000 2.136 53 C CB 0.583 28.346 27.740 0.037 0.000 2.719 53 C HN 0.991 nan 8.230 nan 0.000 0.644 54 N N 0.848 119.609 118.700 0.101 0.000 2.289 54 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 54 N C 1.424 177.021 175.510 0.146 0.000 1.016 54 N CA 1.490 54.634 53.050 0.156 0.000 0.872 54 N CB 0.044 38.597 38.487 0.111 0.000 0.973 54 N HN 0.736 nan 8.380 nan 0.000 0.433 55 V N 0.643 120.615 119.914 0.096 0.000 2.343 55 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 55 V C 2.593 178.737 176.094 0.083 0.000 1.051 55 V CA 1.360 63.704 62.300 0.072 0.000 1.036 55 V CB -0.576 31.278 31.823 0.051 0.000 0.654 55 V HN 0.470 nan 8.190 nan 0.000 0.451 56 C N -1.317 118.047 119.300 0.107 0.000 2.486 56 C HA -0.127 4.333 4.460 -0.001 0.000 0.279 56 C C 2.484 177.577 174.990 0.170 0.000 1.302 56 C CA 0.231 59.320 59.018 0.119 0.000 1.720 56 C CB -1.030 26.771 27.740 0.101 0.000 2.030 56 C HN 0.832 nan 8.230 nan 0.000 0.490 57 W N 1.219 122.533 121.300 0.024 0.000 2.388 57 W HA -0.160 4.499 4.660 -0.002 0.000 0.294 57 W C 2.511 179.057 176.519 0.045 0.000 1.212 57 W CA 1.855 59.218 57.345 0.029 0.000 1.271 57 W CB -0.549 28.914 29.460 0.005 0.000 1.126 57 W HN 0.335 nan 8.180 nan 0.000 0.535 58 T N 0.820 115.348 114.554 -0.043 0.000 2.746 58 T HA -0.237 4.112 4.350 -0.001 0.000 0.267 58 T C 1.842 176.449 174.700 -0.155 0.000 1.039 58 T CA 1.888 63.903 62.100 -0.141 0.000 1.142 58 T CB -0.184 68.673 68.868 -0.018 0.000 0.866 58 T HN 0.256 nan 8.240 nan 0.000 0.444 59 Q N 0.046 119.805 119.800 -0.067 0.000 2.079 59 Q HA -0.030 4.309 4.340 -0.001 0.000 0.200 59 Q C 2.557 178.533 176.000 -0.040 0.000 0.974 59 Q CA 1.315 57.100 55.803 -0.030 0.000 0.840 59 Q CB -0.332 28.420 28.738 0.022 0.000 0.898 59 Q HN 0.455 nan 8.270 nan 0.000 0.430 60 V N 1.442 121.313 119.914 -0.071 0.000 2.323 60 V HA -0.220 3.899 4.120 -0.001 0.000 0.244 60 V C 2.591 178.537 176.094 -0.247 0.000 1.041 60 V CA 1.989 64.257 62.300 -0.054 0.000 1.025 60 V CB -0.671 31.207 31.823 0.093 0.000 0.656 60 V HN 0.440 nan 8.190 nan 0.000 0.451 61 S N -0.185 115.124 115.700 -0.651 0.000 2.383 61 S HA -0.207 4.262 4.470 -0.001 0.000 0.227 61 S C 1.808 176.254 174.600 -0.255 0.000 1.026 61 S CA 1.458 59.246 58.200 -0.686 0.000 0.981 61 S CB -0.472 62.005 63.200 -1.205 0.000 0.818 61 S HN 0.679 nan 8.310 nan 0.000 0.472 62 E N 0.396 120.483 120.200 -0.189 0.000 2.058 62 E HA -0.111 4.238 4.350 -0.001 0.000 0.194 62 E C 1.775 178.391 176.600 0.026 0.000 0.997 62 E CA 1.402 57.767 56.400 -0.058 0.000 0.801 62 E CB -0.315 29.359 29.700 -0.043 0.000 0.746 62 E HN 0.632 nan 8.360 nan 0.000 0.450 63 F N 0.873 120.763 119.950 -0.101 0.000 2.134 63 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 63 F C 2.274 178.063 175.800 -0.019 0.000 1.097 63 F CA 1.973 59.935 58.000 -0.063 0.000 1.264 63 F CB -0.364 38.528 39.000 -0.179 0.000 1.001 63 F HN 0.048 nan 8.300 nan 0.000 0.479 64 H N -0.273 118.619 119.070 -0.296 0.000 2.353 64 H HA -0.154 4.401 4.556 -0.001 0.000 0.300 64 H C 2.436 177.699 175.328 -0.109 0.000 1.090 64 H CA 2.242 58.148 56.048 -0.236 0.000 1.327 64 H CB -0.279 29.459 29.762 -0.039 0.000 1.383 64 H HN 0.429 nan 8.280 nan 0.000 0.508 65 Q N -0.908 118.902 119.800 0.016 0.000 2.096 65 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 65 Q C 1.965 177.934 176.000 -0.052 0.000 0.982 65 Q CA 1.744 57.552 55.803 0.009 0.000 0.850 65 Q CB -0.228 28.530 28.738 0.033 0.000 0.901 65 Q HN 0.540 nan 8.270 nan 0.000 0.422 66 F N -0.036 119.782 119.950 -0.219 0.000 2.102 66 F HA -0.265 4.261 4.527 -0.002 0.000 0.298 66 F C 2.011 177.627 175.800 -0.306 0.000 1.105 66 F CA 1.767 59.625 58.000 -0.238 0.000 1.239 66 F CB -0.806 38.058 39.000 -0.228 0.000 0.991 66 F HN 0.179 nan 8.300 nan 0.000 0.474 67 Y N 0.277 120.118 120.300 -0.766 0.000 2.151 67 Y HA -0.259 4.290 4.550 -0.001 0.000 0.284 67 Y C 2.251 177.815 175.900 -0.559 0.000 1.166 67 Y CA 2.184 59.819 58.100 -0.775 0.000 1.163 67 Y CB -0.600 37.391 38.460 -0.782 0.000 0.974 67 Y HN -0.039 nan 8.280 nan 0.000 0.511 68 V N -0.165 119.556 119.914 -0.323 0.000 2.427 68 V HA -0.278 3.841 4.120 -0.001 0.000 0.248 68 V C 2.594 178.532 176.094 -0.259 0.000 1.051 68 V CA 1.903 64.053 62.300 -0.250 0.000 1.048 68 V CB -0.932 30.800 31.823 -0.151 0.000 0.666 68 V HN 0.652 nan 8.190 nan 0.000 0.456 69 S N 0.209 115.734 115.700 -0.291 0.000 2.383 69 S HA -0.147 4.323 4.470 -0.001 0.000 0.227 69 S C 1.979 176.374 174.600 -0.342 0.000 1.026 69 S CA 1.277 59.319 58.200 -0.263 0.000 0.981 69 S CB -0.383 62.691 63.200 -0.211 0.000 0.818 69 S HN 0.377 nan 8.310 nan 0.000 0.472 70 I N 2.407 122.654 120.570 -0.538 0.000 2.252 70 I HA -0.133 4.036 4.170 -0.001 0.000 0.245 70 I C 2.892 178.781 176.117 -0.381 0.000 1.102 70 I CA 1.561 62.555 61.300 -0.510 0.000 1.385 70 I CB -1.713 35.873 38.000 -0.691 0.000 1.064 70 I HN 0.559 nan 8.210 nan 0.000 0.414 71 Q N 1.046 120.597 119.800 -0.416 0.000 2.096 71 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 71 Q C 2.203 178.087 176.000 -0.193 0.000 0.982 71 Q CA 1.955 57.571 55.803 -0.312 0.000 0.850 71 Q CB -0.105 28.452 28.738 -0.302 0.000 0.901 71 Q HN 0.487 nan 8.270 nan 0.000 0.422 72 E N -0.477 119.620 120.200 -0.172 0.000 2.085 72 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 72 E C 1.859 178.406 176.600 -0.088 0.000 0.994 72 E CA 1.035 57.370 56.400 -0.109 0.000 0.801 72 E CB -0.142 29.502 29.700 -0.094 0.000 0.743 72 E HN 0.520 nan 8.360 nan 0.000 0.453 73 A N 0.869 123.621 122.820 -0.113 0.000 1.902 73 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 73 A C 2.076 179.633 177.584 -0.044 0.000 1.181 73 A CA 1.191 53.182 52.037 -0.077 0.000 0.623 73 A CB -0.329 18.604 19.000 -0.111 0.000 0.818 73 A HN 0.212 nan 8.150 nan 0.000 0.443 74 Q N -0.360 119.387 119.800 -0.087 0.000 2.119 74 Q HA -0.071 4.268 4.340 -0.001 0.000 0.201 74 Q C 2.325 178.331 176.000 0.011 0.000 0.972 74 Q CA 1.413 57.186 55.803 -0.051 0.000 0.847 74 Q CB -0.735 27.938 28.738 -0.110 0.000 0.903 74 Q HN 0.484 nan 8.270 nan 0.000 0.433 75 V N 1.360 121.259 119.914 -0.025 0.000 2.295 75 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 75 V C 2.350 178.450 176.094 0.010 0.000 1.049 75 V CA 1.433 63.725 62.300 -0.013 0.000 1.024 75 V CB -0.500 31.302 31.823 -0.034 0.000 0.648 75 V HN 0.255 nan 8.190 nan 0.000 0.447 76 I N -1.181 119.397 120.570 0.014 0.000 2.226 76 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 76 I C 2.402 178.547 176.117 0.047 0.000 1.100 76 I CA 2.106 63.418 61.300 0.019 0.000 1.374 76 I CB -0.428 37.581 38.000 0.016 0.000 1.057 76 I HN 0.365 nan 8.210 nan 0.000 0.413 77 Y N 1.530 121.803 120.300 -0.044 0.000 2.145 77 Y HA -0.247 4.302 4.550 -0.001 0.000 0.286 77 Y C 2.510 178.391 175.900 -0.033 0.000 1.145 77 Y CA 1.588 59.666 58.100 -0.038 0.000 1.148 77 Y CB -0.249 38.186 38.460 -0.042 0.000 0.981 77 Y HN 0.111 nan 8.280 nan 0.000 0.507 78 A N -1.071 121.810 122.820 0.102 0.000 2.067 78 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 78 A C 1.908 179.465 177.584 -0.046 0.000 1.158 78 A CA 1.811 53.862 52.037 0.023 0.000 0.661 78 A CB -1.089 17.945 19.000 0.057 0.000 0.801 78 A HN 0.555 nan 8.150 nan 0.000 0.452 79 T N -3.920 110.606 114.554 -0.048 0.000 3.054 79 T HA 0.244 4.594 4.350 -0.001 0.000 0.255 79 T C 0.399 175.056 174.700 -0.072 0.000 1.035 79 T CA 0.302 62.371 62.100 -0.051 0.000 0.941 79 T CB 0.058 68.908 68.868 -0.030 0.000 1.026 79 T HN 0.117 nan 8.240 nan 0.000 0.533 80 T N 2.230 116.714 114.554 -0.117 0.000 2.855 80 T HA 0.555 4.904 4.350 -0.001 0.000 0.281 80 T C 0.344 174.945 174.700 -0.165 0.000 1.007 80 T CA -0.473 61.551 62.100 -0.125 0.000 1.009 80 T CB 1.821 70.617 68.868 -0.120 0.000 0.983 80 T HN 0.171 nan 8.240 nan 0.000 0.455 81 S N 0.000 115.629 115.700 -0.118 0.000 2.498 81 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 81 S CA 0.000 58.133 58.200 -0.112 0.000 1.107 81 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 81 S HN 0.000 nan 8.310 nan 0.000 0.517