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 1tz0_1_C DATA FIRST_RESID 3 DATA SEQUENCE YXFIETKTFT VKEGTSNIVV ERFTGEGIIE KFEGFIDLSV LVKKVRRGDE DATA SEQUENCE EVVVXIRWES EEAWKNWETS EEHLXXXXXX XGKPKPDHII NVDHAVYYVK DATA SEQUENCE SSKAAYQQ 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 176.040 175.900 0.234 0.000 1.272 3 Y CA 0.000 58.212 58.100 0.187 0.000 1.940 3 Y CB 0.000 38.618 38.460 0.263 0.000 1.050 6 I N 4.885 125.119 120.570 -0.560 0.000 2.436 6 I HA 0.380 4.552 4.170 0.003 0.000 0.289 6 I C -0.753 175.053 176.117 -0.519 0.000 1.010 6 I CA -0.657 60.433 61.300 -0.350 0.000 1.098 6 I CB 2.075 39.933 38.000 -0.236 0.000 1.266 6 I HN 0.561 nan 8.210 nan 0.000 0.434 7 E N 4.749 124.764 120.200 -0.308 0.000 2.191 7 E HA 0.494 4.846 4.350 0.003 0.000 0.278 7 E C -0.945 175.562 176.600 -0.156 0.000 0.972 7 E CA -0.495 55.714 56.400 -0.318 0.000 0.804 7 E CB 1.566 31.202 29.700 -0.108 0.000 1.110 7 E HN 0.657 nan 8.360 nan 0.000 0.394 8 T N 1.253 115.686 114.554 -0.201 0.000 2.863 8 T HA 0.527 4.879 4.350 0.003 0.000 0.285 8 T C -0.585 174.024 174.700 -0.153 0.000 1.009 8 T CA -1.059 60.967 62.100 -0.125 0.000 0.989 8 T CB 1.408 70.240 68.868 -0.059 0.000 1.004 8 T HN 0.327 nan 8.240 nan 0.000 0.455 9 K N 2.208 122.560 120.400 -0.080 0.000 2.425 9 K HA 0.516 4.838 4.320 0.003 0.000 0.259 9 K C -0.782 175.702 176.600 -0.195 0.000 0.978 9 K CA -0.647 55.572 56.287 -0.113 0.000 0.883 9 K CB 1.748 34.231 32.500 -0.029 0.000 1.110 9 K HN 0.631 nan 8.250 nan 0.000 0.436 10 T N 3.487 117.887 114.554 -0.255 0.000 2.756 10 T HA 0.382 4.734 4.350 0.003 0.000 0.290 10 T C -0.678 173.854 174.700 -0.280 0.000 0.985 10 T CA -0.464 61.536 62.100 -0.166 0.000 0.955 10 T CB 0.027 68.842 68.868 -0.089 0.000 0.930 10 T HN 0.214 nan 8.240 nan 0.000 0.451 11 F N 2.098 122.051 119.950 0.006 0.000 2.404 11 F HA 0.356 4.885 4.527 0.002 0.000 0.354 11 F C 1.109 176.921 175.800 0.020 0.000 1.122 11 F CA -0.818 57.197 58.000 0.024 0.000 1.080 11 F CB 1.260 40.293 39.000 0.055 0.000 1.131 11 F HN 0.329 nan 8.300 nan 0.000 0.471 12 T N 4.393 119.037 114.554 0.149 0.000 2.771 12 T HA 0.554 4.906 4.350 0.003 0.000 0.291 12 T C -0.273 174.499 174.700 0.119 0.000 0.954 12 T CA -0.536 61.627 62.100 0.106 0.000 1.045 12 T CB 0.886 69.786 68.868 0.053 0.000 0.917 12 T HN 0.475 nan 8.240 nan 0.000 0.484 13 V N 1.085 121.069 119.914 0.117 0.000 3.040 13 V HA 0.675 4.797 4.120 0.003 0.000 0.312 13 V C -0.436 175.717 176.094 0.098 0.000 1.115 13 V CA -1.538 60.833 62.300 0.117 0.000 0.998 13 V CB 1.688 33.632 31.823 0.200 0.000 1.042 13 V HN 0.689 nan 8.190 nan 0.000 0.433 14 K N 1.469 121.932 120.400 0.104 0.000 2.414 14 K HA 0.162 4.484 4.320 0.003 0.000 0.272 14 K C 0.285 176.931 176.600 0.076 0.000 0.993 14 K CA 0.162 56.499 56.287 0.082 0.000 0.964 14 K CB 0.493 33.044 32.500 0.085 0.000 0.925 14 K HN 0.922 nan 8.250 nan 0.000 0.487 15 E N 0.802 121.034 120.200 0.054 0.000 2.608 15 E HA -0.146 4.206 4.350 0.003 0.000 0.259 15 E C 0.670 177.294 176.600 0.040 0.000 0.951 15 E CA 1.022 57.448 56.400 0.042 0.000 0.945 15 E CB 0.000 29.719 29.700 0.031 0.000 0.916 15 E HN 0.755 nan 8.360 nan 0.000 0.477 16 G N 3.007 111.827 108.800 0.033 0.000 2.176 16 G HA2 -0.305 3.657 3.960 0.003 0.000 0.253 16 G HA3 -0.305 3.657 3.960 0.003 0.000 0.253 16 G C 0.671 175.581 174.900 0.017 0.000 0.979 16 G CA 0.666 45.779 45.100 0.022 0.000 0.641 16 G HN 0.766 nan 8.290 nan 0.000 0.530 17 T N -1.647 112.929 114.554 0.036 0.000 3.084 17 T HA 0.420 4.772 4.350 0.003 0.000 0.270 17 T C 2.282 176.991 174.700 0.016 0.000 1.008 17 T CA 1.252 63.361 62.100 0.014 0.000 0.900 17 T CB 0.238 69.154 68.868 0.079 0.000 1.084 17 T HN 1.056 nan 8.240 nan 0.000 0.538 18 S N 2.366 118.089 115.700 0.039 0.000 2.400 18 S HA -0.210 4.262 4.470 0.003 0.000 0.232 18 S C 1.880 176.484 174.600 0.007 0.000 1.025 18 S CA 1.430 59.657 58.200 0.044 0.000 0.993 18 S CB -0.908 62.319 63.200 0.046 0.000 0.808 18 S HN 0.538 nan 8.310 nan 0.000 0.478 19 N N 1.624 120.313 118.700 -0.018 0.000 2.289 19 N HA 0.025 4.767 4.740 0.003 0.000 0.184 19 N C 1.443 176.917 175.510 -0.061 0.000 1.016 19 N CA 1.290 54.323 53.050 -0.029 0.000 0.872 19 N CB -0.523 37.946 38.487 -0.030 0.000 0.973 19 N HN 0.572 nan 8.380 nan 0.000 0.433 20 I N -0.545 119.947 120.570 -0.130 0.000 2.163 20 I HA -0.279 3.893 4.170 0.003 0.000 0.243 20 I C 1.831 177.883 176.117 -0.108 0.000 1.085 20 I CA 0.968 62.139 61.300 -0.216 0.000 1.347 20 I CB -0.461 37.185 38.000 -0.590 0.000 1.044 20 I HN 0.044 nan 8.210 nan 0.000 0.408 21 V N 0.465 120.356 119.914 -0.039 0.000 2.343 21 V HA -0.225 3.897 4.120 0.003 0.000 0.247 21 V C 2.475 178.637 176.094 0.113 0.000 1.051 21 V CA 1.492 63.800 62.300 0.012 0.000 1.036 21 V CB -0.690 31.085 31.823 -0.080 0.000 0.654 21 V HN 0.240 nan 8.190 nan 0.000 0.451 22 V N 0.034 119.984 119.914 0.060 0.000 2.295 22 V HA -0.247 3.875 4.120 0.003 0.000 0.246 22 V C 2.568 178.706 176.094 0.073 0.000 1.049 22 V CA 2.067 64.414 62.300 0.079 0.000 1.024 22 V CB -0.698 31.148 31.823 0.039 0.000 0.648 22 V HN 0.599 nan 8.190 nan 0.000 0.447 23 E N -0.019 120.190 120.200 0.016 0.000 2.058 23 E HA -0.269 4.083 4.350 0.003 0.000 0.194 23 E C 2.421 179.001 176.600 -0.035 0.000 0.997 23 E CA 1.246 57.639 56.400 -0.011 0.000 0.801 23 E CB -0.306 29.370 29.700 -0.040 0.000 0.746 23 E HN 0.450 nan 8.360 nan 0.000 0.450 24 R N 0.068 120.521 120.500 -0.078 0.000 2.103 24 R HA -0.150 4.193 4.340 0.003 0.000 0.242 24 R C 1.336 177.424 176.300 -0.353 0.000 1.142 24 R CA 1.350 57.300 56.100 -0.251 0.000 0.960 24 R CB -0.086 30.014 30.300 -0.334 0.000 0.858 24 R HN 0.114 nan 8.270 nan 0.000 0.439 25 F N -0.435 119.515 119.950 -0.001 0.000 2.639 25 F HA 0.225 4.753 4.527 0.003 0.000 0.302 25 F C 0.088 175.906 175.800 0.030 0.000 1.097 25 F CA -0.050 57.971 58.000 0.035 0.000 1.294 25 F CB 0.917 39.947 39.000 0.050 0.000 1.027 25 F HN -0.233 nan 8.300 nan 0.000 0.550 26 T N 0.315 114.941 114.554 0.119 0.000 2.867 26 T HA 0.691 5.043 4.350 0.003 0.000 0.282 26 T C 0.179 174.902 174.700 0.038 0.000 1.000 26 T CA -0.274 61.871 62.100 0.075 0.000 1.042 26 T CB 1.407 70.304 68.868 0.049 0.000 0.973 26 T HN 0.433 nan 8.240 nan 0.000 0.465 27 G N 1.837 110.659 108.800 0.036 0.000 2.465 27 G HA2 0.019 3.982 3.960 0.003 0.000 0.681 27 G HA3 0.019 3.982 3.960 0.003 0.000 0.681 27 G C -0.967 173.942 174.900 0.014 0.000 1.340 27 G CA -1.098 44.013 45.100 0.018 0.000 0.884 27 G HN 0.724 nan 8.290 nan 0.000 0.650 28 E N -0.373 119.829 120.200 0.004 0.000 2.437 28 E HA 0.435 4.787 4.350 0.003 0.000 0.263 28 E C 1.039 177.637 176.600 -0.003 0.000 1.030 28 E CA 1.377 57.772 56.400 -0.008 0.000 0.934 28 E CB 0.786 30.482 29.700 -0.006 0.000 0.943 28 E HN 0.982 nan 8.360 nan 0.000 0.444 29 G N 1.788 110.578 108.800 -0.017 0.000 3.000 29 G HA2 0.225 4.187 3.960 0.003 0.000 0.170 29 G HA3 0.225 4.187 3.960 0.003 0.000 0.170 29 G C -0.292 174.617 174.900 0.014 0.000 1.160 29 G CA -0.203 44.905 45.100 0.013 0.000 0.945 29 G HN 0.493 nan 8.290 nan 0.000 0.593 30 I N -0.413 120.188 120.570 0.051 0.000 4.471 30 I HA 0.452 4.624 4.170 0.003 0.000 0.326 30 I C 1.966 178.110 176.117 0.045 0.000 1.300 30 I CA -0.238 61.138 61.300 0.127 0.000 1.237 30 I CB 0.337 38.512 38.000 0.292 0.000 1.195 30 I HN 0.440 nan 8.210 nan 0.000 0.427 31 I N 1.747 122.158 120.570 -0.265 0.000 2.264 31 I HA -0.268 3.904 4.170 0.003 0.000 0.248 31 I C 2.213 177.763 176.117 -0.945 0.000 1.111 31 I CA 1.945 62.728 61.300 -0.862 0.000 1.382 31 I CB -0.245 37.147 38.000 -1.013 0.000 1.060 31 I HN 0.393 nan 8.210 nan 0.000 0.418 32 E N 1.248 120.822 120.200 -1.043 0.000 2.409 32 E HA -0.235 4.117 4.350 0.003 0.000 0.198 32 E C 1.301 177.589 176.600 -0.520 0.000 1.024 32 E CA 0.881 56.440 56.400 -1.402 0.000 0.861 32 E CB -0.314 28.913 29.700 -0.789 0.000 0.788 32 E HN 0.582 nan 8.360 nan 0.000 0.521 33 K N 0.013 120.290 120.400 -0.206 0.000 2.404 33 K HA 0.155 4.477 4.320 0.003 0.000 0.194 33 K C -0.018 176.632 176.600 0.083 0.000 1.023 33 K CA -0.210 56.067 56.287 -0.017 0.000 1.094 33 K CB 0.151 32.662 32.500 0.019 0.000 0.841 33 K HN -0.014 nan 8.250 nan 0.000 0.523 34 F N 2.285 122.236 119.950 0.001 0.000 2.389 34 F HA 0.085 4.614 4.527 0.004 0.000 0.337 34 F C 0.926 176.901 175.800 0.291 0.000 1.112 34 F CA -1.018 57.107 58.000 0.208 0.000 1.192 34 F CB 0.832 40.057 39.000 0.376 0.000 1.185 34 F HN -0.100 nan 8.300 nan 0.000 0.552 35 E N 1.231 121.638 120.200 0.345 0.000 2.366 35 E HA 0.357 4.709 4.350 0.003 0.000 0.266 35 E C 0.826 177.704 176.600 0.463 0.000 1.015 35 E CA 1.029 57.606 56.400 0.295 0.000 0.906 35 E CB 0.206 30.010 29.700 0.174 0.000 0.979 35 E HN 0.740 nan 8.360 nan 0.000 0.443 36 G N 3.956 112.985 108.800 0.383 0.000 2.176 36 G HA2 -0.316 3.646 3.960 0.003 0.000 0.253 36 G HA3 -0.316 3.646 3.960 0.003 0.000 0.253 36 G C 0.102 175.281 174.900 0.464 0.000 0.979 36 G CA -0.011 45.342 45.100 0.421 0.000 0.641 36 G HN 0.561 nan 8.290 nan 0.000 0.530 37 F N 1.616 121.665 119.950 0.164 0.000 2.538 37 F HA 0.586 5.115 4.527 0.003 0.000 0.371 37 F C 1.394 177.032 175.800 -0.269 0.000 1.087 37 F CA 0.098 57.830 58.000 -0.447 0.000 1.250 37 F CB 0.306 38.992 39.000 -0.523 0.000 1.110 37 F HN 0.035 nan 8.300 nan 0.000 0.570 38 I N 2.342 122.334 120.570 -0.963 0.000 3.325 38 I HA 0.120 4.292 4.170 0.003 0.000 0.237 38 I C -0.557 175.041 176.117 -0.865 0.000 1.068 38 I CA 0.094 61.024 61.300 -0.616 0.000 1.511 38 I CB 0.000 37.761 38.000 -0.398 0.000 1.409 38 I HN 0.571 nan 8.210 nan 0.000 0.464 39 D N -0.127 119.562 120.400 -1.184 0.000 2.622 39 D HA 0.452 5.094 4.640 0.003 0.000 0.255 39 D C -1.100 174.769 176.300 -0.718 0.000 1.246 39 D CA -0.510 52.999 54.000 -0.819 0.000 0.795 39 D CB 2.014 42.635 40.800 -0.299 0.000 1.369 39 D HN 0.046 nan 8.370 nan 0.000 0.425 40 L N -0.094 121.034 121.223 -0.158 0.000 2.341 40 L HA 0.794 5.136 4.340 0.003 0.000 0.278 40 L C -1.356 175.508 176.870 -0.009 0.000 1.005 40 L CA -0.126 54.700 54.840 -0.022 0.000 0.818 40 L CB 1.659 43.836 42.059 0.196 0.000 1.259 40 L HN 0.541 nan 8.230 nan 0.000 0.418 41 S N 3.220 118.897 115.700 -0.038 0.000 2.538 41 S HA 0.587 5.059 4.470 0.003 0.000 0.288 41 S C -0.952 173.634 174.600 -0.023 0.000 1.108 41 S CA -0.571 57.611 58.200 -0.029 0.000 0.971 41 S CB 2.116 65.279 63.200 -0.061 0.000 1.041 41 S HN 0.387 nan 8.310 nan 0.000 0.483 42 V N 3.782 123.695 119.914 -0.001 0.000 2.328 42 V HA 0.404 4.526 4.120 0.003 0.000 0.278 42 V C -0.989 175.102 176.094 -0.005 0.000 1.021 42 V CA -0.601 61.699 62.300 -0.000 0.000 0.838 42 V CB 0.609 32.456 31.823 0.040 0.000 0.999 42 V HN 0.615 nan 8.190 nan 0.000 0.447 43 L N 6.264 127.479 121.223 -0.014 0.000 2.272 43 L HA 0.516 4.858 4.340 0.003 0.000 0.289 43 L C -0.061 176.811 176.870 0.003 0.000 1.032 43 L CA 0.015 54.847 54.840 -0.014 0.000 0.810 43 L CB 1.757 43.797 42.059 -0.032 0.000 1.205 43 L HN 0.392 nan 8.230 nan 0.000 0.422 44 V N 3.663 123.580 119.914 0.006 0.000 2.370 44 V HA 0.332 4.454 4.120 0.003 0.000 0.283 44 V C 0.396 176.496 176.094 0.010 0.000 1.023 44 V CA -1.064 61.246 62.300 0.016 0.000 0.857 44 V CB 1.408 33.242 31.823 0.017 0.000 0.985 44 V HN 0.630 nan 8.190 nan 0.000 0.443 45 K N 4.190 124.599 120.400 0.015 0.000 2.412 45 K HA 0.137 4.459 4.320 0.003 0.000 0.281 45 K C 0.317 176.921 176.600 0.007 0.000 1.027 45 K CA -0.294 55.997 56.287 0.007 0.000 0.989 45 K CB 0.431 32.938 32.500 0.011 0.000 0.935 45 K HN 0.646 nan 8.250 nan 0.000 0.475 46 K N 4.534 124.934 120.400 0.001 0.000 2.363 46 K HA 0.075 4.397 4.320 0.003 0.000 0.289 46 K C -0.744 175.858 176.600 0.003 0.000 1.063 46 K CA -0.479 55.808 56.287 0.001 0.000 0.967 46 K CB 0.253 32.751 32.500 -0.003 0.000 0.987 46 K HN 0.423 nan 8.250 nan 0.000 0.473 47 V N 1.605 121.523 119.914 0.007 0.000 2.735 47 V HA 0.423 4.545 4.120 0.003 0.000 0.310 47 V C 0.737 176.836 176.094 0.007 0.000 1.061 47 V CA -1.003 61.301 62.300 0.008 0.000 0.913 47 V CB 1.849 33.680 31.823 0.013 0.000 1.005 47 V HN 0.813 nan 8.190 nan 0.000 0.428 48 R N 1.789 122.292 120.500 0.006 0.000 2.061 48 R HA 0.167 4.509 4.340 0.003 0.000 0.230 48 R C 0.997 177.302 176.300 0.007 0.000 1.140 48 R CA 2.191 58.294 56.100 0.005 0.000 0.940 48 R CB 0.032 30.334 30.300 0.004 0.000 0.839 48 R HN 0.912 nan 8.270 nan 0.000 0.429 49 R N -1.917 118.589 120.500 0.009 0.000 2.795 49 R HA 0.579 4.921 4.340 0.003 0.000 0.268 49 R C -0.406 175.902 176.300 0.014 0.000 1.041 49 R CA -0.489 55.618 56.100 0.011 0.000 0.927 49 R CB 1.137 31.442 30.300 0.010 0.000 1.235 49 R HN 0.250 nan 8.270 nan 0.000 0.463 50 G N 0.743 109.554 108.800 0.017 0.000 2.568 50 G HA2 -0.192 3.771 3.960 0.003 0.000 0.222 50 G HA3 -0.192 3.771 3.960 0.003 0.000 0.222 50 G C -1.328 173.588 174.900 0.026 0.000 1.321 50 G CA -0.075 45.036 45.100 0.020 0.000 0.893 50 G HN 0.735 nan 8.290 nan 0.000 0.569 51 D N 1.976 122.393 120.400 0.028 0.000 2.533 51 D HA 0.376 5.018 4.640 0.003 0.000 0.236 51 D C 0.997 177.321 176.300 0.039 0.000 1.137 51 D CA 0.836 54.857 54.000 0.036 0.000 0.867 51 D CB 0.605 41.425 40.800 0.034 0.000 1.170 51 D HN 0.533 nan 8.370 nan 0.000 0.474 52 E N 0.734 120.965 120.200 0.052 0.000 2.254 52 E HA 0.383 4.735 4.350 0.003 0.000 0.261 52 E C -0.143 176.498 176.600 0.069 0.000 1.051 52 E CA -0.685 55.748 56.400 0.055 0.000 0.902 52 E CB 1.399 31.135 29.700 0.060 0.000 1.168 52 E HN 0.368 nan 8.360 nan 0.000 0.423 53 E N 0.846 121.085 120.200 0.066 0.000 2.263 53 E HA 0.377 4.729 4.350 0.003 0.000 0.268 53 E C -1.850 174.801 176.600 0.085 0.000 0.884 53 E CA -0.590 55.857 56.400 0.079 0.000 0.766 53 E CB 1.620 31.349 29.700 0.048 0.000 1.196 53 E HN 0.164 nan 8.360 nan 0.000 0.416 54 V N 4.225 124.220 119.914 0.136 0.000 2.487 54 V HA 0.392 4.514 4.120 0.003 0.000 0.298 54 V C -0.475 175.712 176.094 0.154 0.000 1.028 54 V CA -0.845 61.528 62.300 0.122 0.000 0.860 54 V CB 1.743 33.634 31.823 0.114 0.000 0.991 54 V HN 0.534 nan 8.190 nan 0.000 0.427 55 V N 5.781 125.735 119.914 0.066 0.000 2.370 55 V HA 0.494 4.616 4.120 0.003 0.000 0.283 55 V C 0.186 176.268 176.094 -0.020 0.000 1.023 55 V CA -0.373 61.941 62.300 0.024 0.000 0.857 55 V CB 1.643 33.452 31.823 -0.024 0.000 0.985 55 V HN 0.641 nan 8.190 nan 0.000 0.443 59 R N 4.227 124.444 120.500 -0.472 0.000 2.393 59 R HA 0.619 4.961 4.340 0.003 0.000 0.310 59 R C -1.618 174.345 176.300 -0.563 0.000 0.968 59 R CA -0.532 55.354 56.100 -0.357 0.000 0.867 59 R CB 2.011 32.130 30.300 -0.303 0.000 1.124 59 R HN 0.458 nan 8.270 nan 0.000 0.450 60 W N 0.369 121.658 121.300 -0.019 0.000 2.799 60 W HA 0.305 4.967 4.660 0.003 0.000 0.349 60 W C 1.103 177.695 176.519 0.121 0.000 1.100 60 W CA -0.629 56.771 57.345 0.092 0.000 1.174 60 W CB 1.229 30.863 29.460 0.290 0.000 1.427 60 W HN 0.596 nan 8.180 nan 0.000 0.547 61 E N 0.508 120.940 120.200 0.387 0.000 2.208 61 E HA -0.063 4.290 4.350 0.003 0.000 0.193 61 E C 0.366 177.139 176.600 0.287 0.000 0.988 61 E CA 1.054 57.611 56.400 0.262 0.000 0.828 61 E CB 0.298 30.123 29.700 0.209 0.000 0.763 61 E HN 0.344 nan 8.360 nan 0.000 0.478 62 S N -2.015 113.893 115.700 0.346 0.000 2.611 62 S HA 0.142 4.614 4.470 0.003 0.000 0.268 62 S C 0.398 175.090 174.600 0.153 0.000 1.156 62 S CA -0.892 57.471 58.200 0.272 0.000 0.817 62 S CB 1.541 64.844 63.200 0.172 0.000 1.122 62 S HN 0.068 nan 8.310 nan 0.000 0.466 63 E N 0.579 120.735 120.200 -0.074 0.000 2.038 63 E HA -0.243 4.109 4.350 0.003 0.000 0.195 63 E C 1.530 177.985 176.600 -0.242 0.000 1.000 63 E CA 1.828 57.839 56.400 -0.648 0.000 0.803 63 E CB -0.205 29.196 29.700 -0.498 0.000 0.750 63 E HN 0.663 nan 8.360 nan 0.000 0.448 64 E N 0.135 120.290 120.200 -0.075 0.000 2.265 64 E HA -0.130 4.222 4.350 0.003 0.000 0.196 64 E C 1.513 178.102 176.600 -0.018 0.000 0.996 64 E CA 1.198 57.577 56.400 -0.035 0.000 0.832 64 E CB -0.250 29.453 29.700 0.004 0.000 0.756 64 E HN 0.383 nan 8.360 nan 0.000 0.491 65 A N -0.608 122.235 122.820 0.038 0.000 1.930 65 A HA -0.087 4.235 4.320 0.003 0.000 0.215 65 A C 2.094 179.579 177.584 -0.166 0.000 1.176 65 A CA 1.157 53.249 52.037 0.093 0.000 0.632 65 A CB -1.083 18.101 19.000 0.308 0.000 0.819 65 A HN 0.551 nan 8.150 nan 0.000 0.445 66 W N 1.011 121.987 121.300 -0.540 0.000 2.379 66 W HA -0.084 4.577 4.660 0.003 0.000 0.307 66 W C 1.927 178.164 176.519 -0.470 0.000 1.200 66 W CA 1.840 58.619 57.345 -0.943 0.000 1.297 66 W CB 0.009 29.058 29.460 -0.685 0.000 1.140 66 W HN 0.060 nan 8.180 nan 0.000 0.507 67 K N 0.600 120.745 120.400 -0.425 0.000 2.152 67 K HA -0.266 4.056 4.320 0.003 0.000 0.206 67 K C 1.697 178.032 176.600 -0.443 0.000 1.048 67 K CA 1.902 57.868 56.287 -0.535 0.000 0.933 67 K CB -0.918 31.454 32.500 -0.213 0.000 0.721 67 K HN 0.427 nan 8.250 nan 0.000 0.447 68 N N 0.309 118.849 118.700 -0.266 0.000 2.106 68 N HA -0.185 4.557 4.740 0.003 0.000 0.188 68 N C 1.726 177.178 175.510 -0.097 0.000 1.029 68 N CA 1.429 54.415 53.050 -0.106 0.000 0.848 68 N CB -0.313 38.201 38.487 0.044 0.000 1.007 68 N HN 0.386 nan 8.380 nan 0.000 0.423 69 W N 1.205 122.260 121.300 -0.408 0.000 2.388 69 W HA -0.118 4.544 4.660 0.003 0.000 0.294 69 W C 1.608 177.758 176.519 -0.615 0.000 1.212 69 W CA 1.389 58.369 57.345 -0.609 0.000 1.271 69 W CB -0.266 28.692 29.460 -0.837 0.000 1.126 69 W HN 0.189 nan 8.180 nan 0.000 0.535 70 E N 0.726 120.317 120.200 -1.015 0.000 2.072 70 E HA -0.196 4.157 4.350 0.003 0.000 0.191 70 E C 2.219 178.471 176.600 -0.579 0.000 0.985 70 E CA 2.968 58.727 56.400 -1.067 0.000 0.801 70 E CB -0.656 28.261 29.700 -1.306 0.000 0.750 70 E HN 0.207 nan 8.360 nan 0.000 0.452 71 T N -1.580 112.697 114.554 -0.461 0.000 3.129 71 T HA 0.130 4.482 4.350 0.003 0.000 0.251 71 T C 0.809 175.381 174.700 -0.213 0.000 1.117 71 T CA 0.196 62.130 62.100 -0.276 0.000 1.034 71 T CB -0.443 68.298 68.868 -0.213 0.000 0.968 71 T HN 0.129 nan 8.240 nan 0.000 0.526 72 S N 0.486 116.030 115.700 -0.261 0.000 2.593 72 S HA 0.252 4.724 4.470 0.003 0.000 0.269 72 S C 1.039 175.550 174.600 -0.148 0.000 1.334 72 S CA -0.758 57.369 58.200 -0.121 0.000 1.015 72 S CB 1.203 64.407 63.200 0.007 0.000 0.912 72 S HN 0.270 nan 8.310 nan 0.000 0.541 73 E N 0.574 120.745 120.200 -0.049 0.000 2.204 73 E HA -0.131 4.221 4.350 0.003 0.000 0.194 73 E C 1.526 178.091 176.600 -0.058 0.000 0.989 73 E CA 0.959 57.327 56.400 -0.054 0.000 0.824 73 E CB -0.059 29.638 29.700 -0.006 0.000 0.756 73 E HN 0.762 nan 8.360 nan 0.000 0.477 74 E N -0.670 119.527 120.200 -0.005 0.000 2.106 74 E HA -0.171 4.181 4.350 0.003 0.000 0.192 74 E C 1.806 178.317 176.600 -0.149 0.000 0.984 74 E CA 1.115 57.541 56.400 0.043 0.000 0.806 74 E CB -0.144 29.752 29.700 0.327 0.000 0.750 74 E HN 0.261 nan 8.360 nan 0.000 0.458 75 H N -0.740 117.939 119.070 -0.651 0.000 2.384 75 H HA 0.148 4.706 4.556 0.004 0.000 0.300 75 H C 0.326 175.414 175.328 -0.399 0.000 1.057 75 H CA 0.492 56.046 56.048 -0.823 0.000 1.370 75 H CB 0.042 28.827 29.762 -1.628 0.000 1.417 75 H HN -0.039 nan 8.280 nan 0.000 0.527 85 K N 1.653 122.040 120.400 -0.021 0.000 2.276 85 K HA 0.453 4.775 4.320 0.003 0.000 0.285 85 K C -1.748 174.854 176.600 0.003 0.000 1.062 85 K CA -1.365 54.919 56.287 -0.006 0.000 0.918 85 K CB 0.753 33.253 32.500 0.000 0.000 1.055 85 K HN 0.308 nan 8.250 nan 0.000 0.477 86 P HA 0.002 nan 4.420 nan 0.000 0.266 86 P C -1.374 175.970 177.300 0.074 0.000 1.195 86 P CA 0.091 63.222 63.100 0.052 0.000 0.768 86 P CB 0.424 32.169 31.700 0.076 0.000 0.838 87 K N 4.064 124.540 120.400 0.128 0.000 2.334 87 K HA 0.276 4.598 4.320 0.003 0.000 0.265 87 K C -1.907 174.805 176.600 0.187 0.000 1.039 87 K CA -1.500 54.877 56.287 0.150 0.000 0.920 87 K CB 1.202 33.789 32.500 0.145 0.000 1.160 87 K HN 0.220 nan 8.250 nan 0.000 0.451 88 P HA -0.175 nan 4.420 nan 0.000 0.222 88 P C 0.669 177.976 177.300 0.012 0.000 1.153 88 P CA 0.853 63.972 63.100 0.032 0.000 0.798 88 P CB 0.163 31.883 31.700 0.034 0.000 0.796 89 D N 0.769 121.223 120.400 0.089 0.000 2.133 89 D HA -0.266 4.376 4.640 0.003 0.000 0.192 89 D C 1.571 177.927 176.300 0.092 0.000 1.001 89 D CA 1.779 55.833 54.000 0.090 0.000 0.844 89 D CB -1.436 39.431 40.800 0.111 0.000 0.944 89 D HN 0.373 nan 8.370 nan 0.000 0.447 90 H N 0.221 119.314 119.070 0.038 0.000 2.548 90 H HA 0.226 4.784 4.556 0.003 0.000 0.268 90 H C 0.871 176.237 175.328 0.063 0.000 0.975 90 H CA -0.277 55.795 56.048 0.041 0.000 1.195 90 H CB -0.356 29.423 29.762 0.028 0.000 1.397 90 H HN 0.177 nan 8.280 nan 0.000 0.572 91 I N 1.432 121.757 120.570 -0.409 0.000 2.395 91 I HA 0.057 4.229 4.170 0.003 0.000 0.289 91 I C 0.986 177.072 176.117 -0.052 0.000 1.023 91 I CA -0.268 60.891 61.300 -0.235 0.000 1.350 91 I CB 1.605 39.487 38.000 -0.197 0.000 1.409 91 I HN 0.032 nan 8.210 nan 0.000 0.507 92 I N 4.282 124.854 120.570 0.003 0.000 3.172 92 I HA 0.120 4.292 4.170 0.003 0.000 0.278 92 I C 0.701 176.828 176.117 0.016 0.000 1.174 92 I CA 0.437 61.746 61.300 0.016 0.000 1.445 92 I CB 0.253 38.269 38.000 0.027 0.000 1.175 92 I HN 0.620 nan 8.210 nan 0.000 0.447 93 N N 0.297 119.012 118.700 0.024 0.000 2.446 93 N HA 0.335 5.077 4.740 0.003 0.000 0.272 93 N C -1.796 173.700 175.510 -0.023 0.000 1.127 93 N CA -0.155 52.897 53.050 0.002 0.000 0.896 93 N CB 2.900 41.386 38.487 -0.001 0.000 1.658 93 N HN -0.260 nan 8.380 nan 0.000 0.483 94 V N 1.830 121.701 119.914 -0.073 0.000 2.638 94 V HA 0.497 4.619 4.120 0.003 0.000 0.306 94 V C -0.595 175.409 176.094 -0.150 0.000 1.052 94 V CA -0.716 61.461 62.300 -0.205 0.000 0.885 94 V CB 1.849 33.532 31.823 -0.234 0.000 0.999 94 V HN 0.661 nan 8.190 nan 0.000 0.424 95 D N 1.108 121.400 120.400 -0.179 0.000 2.531 95 D HA 0.605 5.247 4.640 0.003 0.000 0.244 95 D C -1.469 174.804 176.300 -0.045 0.000 1.090 95 D CA -0.380 53.572 54.000 -0.081 0.000 0.989 95 D CB 2.569 43.331 40.800 -0.063 0.000 1.433 95 D HN 0.792 nan 8.370 nan 0.000 0.492 96 H N -0.618 118.389 119.070 -0.105 0.000 2.974 96 H HA 0.748 5.306 4.556 0.004 0.000 0.366 96 H C -1.853 173.408 175.328 -0.113 0.000 1.155 96 H CA -0.451 55.544 56.048 -0.088 0.000 1.186 96 H CB 1.522 31.260 29.762 -0.041 0.000 1.799 96 H HN 0.433 nan 8.280 nan 0.000 0.541 97 A N 2.941 125.334 122.820 -0.711 0.000 2.612 97 A HA 0.640 4.962 4.320 0.003 0.000 0.293 97 A C -1.378 175.683 177.584 -0.870 0.000 1.075 97 A CA -0.110 51.533 52.037 -0.656 0.000 0.680 97 A CB 1.022 19.705 19.000 -0.528 0.000 1.279 97 A HN 1.116 nan 8.150 nan 0.000 0.411 98 V N -1.616 117.737 119.914 -0.935 0.000 2.962 98 V HA 0.953 5.076 4.120 0.003 0.000 0.313 98 V C -1.412 173.943 176.094 -1.232 0.000 1.099 98 V CA -0.929 60.743 62.300 -1.045 0.000 0.971 98 V CB 1.425 32.665 31.823 -0.971 0.000 1.028 98 V HN 0.946 nan 8.190 nan 0.000 0.430 99 Y N 1.226 120.910 120.300 -1.026 0.000 2.504 99 Y HA 0.702 5.254 4.550 0.003 0.000 0.344 99 Y C -1.025 174.380 175.900 -0.826 0.000 1.023 99 Y CA -0.771 56.896 58.100 -0.721 0.000 1.020 99 Y CB 2.205 40.388 38.460 -0.462 0.000 1.282 99 Y HN 0.682 nan 8.280 nan 0.000 0.454 100 Y N 1.336 121.586 120.300 -0.084 0.000 2.327 100 Y HA 0.402 4.954 4.550 0.004 0.000 0.336 100 Y C 0.004 175.808 175.900 -0.161 0.000 1.035 100 Y CA -1.131 56.941 58.100 -0.046 0.000 1.165 100 Y CB 0.893 39.302 38.460 -0.086 0.000 1.181 100 Y HN 0.266 nan 8.280 nan 0.000 0.494 101 V N 5.685 125.615 119.914 0.028 0.000 2.352 101 V HA 0.048 4.170 4.120 0.003 0.000 0.253 101 V C 0.861 176.854 176.094 -0.169 0.000 1.083 101 V CA -0.128 62.141 62.300 -0.053 0.000 0.993 101 V CB 0.156 31.982 31.823 0.005 0.000 1.111 101 V HN 0.817 nan 8.190 nan 0.000 0.490 102 K N 2.114 122.334 120.400 -0.299 0.000 2.426 102 K HA 0.172 4.494 4.320 0.003 0.000 0.193 102 K C 0.659 177.210 176.600 -0.082 0.000 1.028 102 K CA 0.294 56.320 56.287 -0.435 0.000 1.047 102 K CB 0.524 32.755 32.500 -0.449 0.000 0.821 102 K HN 0.576 nan 8.250 nan 0.000 0.513 103 S N 0.224 115.900 115.700 -0.040 0.000 2.543 103 S HA 0.370 4.842 4.470 0.003 0.000 0.274 103 S C -1.642 172.956 174.600 -0.002 0.000 1.149 103 S CA -0.689 57.514 58.200 0.006 0.000 0.866 103 S CB 1.543 64.740 63.200 -0.004 0.000 1.111 103 S HN 0.200 nan 8.310 nan 0.000 0.457 104 S N 2.409 118.117 115.700 0.013 0.000 2.588 104 S HA 0.819 5.291 4.470 0.003 0.000 0.269 104 S C -1.823 172.783 174.600 0.011 0.000 1.157 104 S CA -1.081 57.120 58.200 0.002 0.000 0.824 104 S CB 1.580 64.781 63.200 0.001 0.000 1.126 104 S HN 1.030 nan 8.310 nan 0.000 0.464 105 K N -0.053 120.351 120.400 0.006 0.000 2.523 105 K HA 0.848 5.170 4.320 0.003 0.000 0.257 105 K C -0.637 175.970 176.600 0.012 0.000 0.932 105 K CA -1.046 55.250 56.287 0.016 0.000 0.812 105 K CB 1.970 34.486 32.500 0.027 0.000 1.326 105 K HN 0.880 nan 8.250 nan 0.000 0.433 106 A N 1.562 124.391 122.820 0.014 0.000 2.263 106 A HA 0.811 5.133 4.320 0.003 0.000 0.318 106 A C -0.280 177.321 177.584 0.027 0.000 1.111 106 A CA -0.575 51.467 52.037 0.009 0.000 0.901 106 A CB 0.690 19.688 19.000 -0.003 0.000 1.280 106 A HN 0.957 nan 8.150 nan 0.000 0.503 107 A N -0.801 122.033 122.820 0.023 0.000 2.565 107 A HA 0.341 4.663 4.320 0.003 0.000 0.237 107 A C -0.108 177.517 177.584 0.069 0.000 1.053 107 A CA 0.084 52.151 52.037 0.049 0.000 0.755 107 A CB -0.587 18.431 19.000 0.031 0.000 0.980 107 A HN 1.152 nan 8.150 nan 0.000 0.506 108 Y N 2.183 122.478 120.300 -0.008 0.000 2.745 108 Y HA 0.282 4.834 4.550 0.003 0.000 0.335 108 Y C 0.496 176.393 175.900 -0.005 0.000 1.212 108 Y CA 1.049 59.146 58.100 -0.006 0.000 1.535 108 Y CB 0.081 38.537 38.460 -0.006 0.000 1.220 108 Y HN 0.681 nan 8.280 nan 0.000 0.531 109 Q N 5.487 124.953 119.800 -0.556 0.000 2.309 109 Q HA 0.236 4.578 4.340 0.003 0.000 0.254 109 Q C -0.806 174.820 176.000 -0.625 0.000 0.938 109 Q CA -0.988 54.441 55.803 -0.622 0.000 0.789 109 Q CB 1.564 30.149 28.738 -0.255 0.000 1.313 109 Q HN 0.671 nan 8.270 nan 0.000 0.438 110 Q N 0.000 119.331 119.800 -0.782 0.000 2.315 110 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 110 Q CA 0.000 55.585 55.803 -0.363 0.000 1.022 110 Q CB 0.000 28.635 28.738 -0.171 0.000 1.108 110 Q HN 0.000 nan 8.270 nan 0.000 0.481