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 2ifg_1_E DATA FIRST_RESID 2 DATA SEQUENCE SSHPIFHRGE FSVcDSVSVW VGDKTTATDI KGKEVMVLGE VNINNSVFKQ DATA SEQUENCE YFFETKcRDX XXXXXGcRGI DSKHWNSYcT TTHTFVKALT MDGKQAAWRF DATA SEQUENCE IRIDTAcVcV LSRK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.726 174.600 0.210 0.000 1.055 2 S CA 0.000 58.274 58.200 0.123 0.000 1.107 2 S CB 0.000 63.291 63.200 0.152 0.000 0.593 3 S N 2.129 117.950 115.700 0.201 0.000 2.415 3 S HA 0.380 4.849 4.470 -0.001 0.000 0.313 3 S C -0.817 173.969 174.600 0.311 0.000 1.067 3 S CA -0.358 57.996 58.200 0.256 0.000 1.099 3 S CB -0.147 63.127 63.200 0.123 0.000 0.991 3 S HN 0.664 nan 8.310 nan 0.000 0.491 4 H N 5.999 125.299 119.070 0.383 0.000 2.489 4 H HA 0.376 4.931 4.556 -0.001 0.000 0.343 4 H C -1.899 173.428 175.328 -0.003 0.000 1.086 4 H CA -1.935 54.153 56.048 0.068 0.000 1.198 4 H CB 2.225 31.898 29.762 -0.148 0.000 1.490 4 H HN 0.411 nan 8.280 nan 0.000 0.504 5 P HA -0.237 nan 4.420 nan 0.000 0.218 5 P C 1.708 179.021 177.300 0.023 0.000 1.150 5 P CA 0.729 63.752 63.100 -0.128 0.000 0.841 5 P CB 0.509 32.068 31.700 -0.235 0.000 0.784 6 I N -1.073 119.524 120.570 0.045 0.000 2.361 6 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 6 I C 1.859 177.999 176.117 0.038 0.000 1.133 6 I CA 1.358 62.651 61.300 -0.012 0.000 1.413 6 I CB -1.085 36.862 38.000 -0.089 0.000 1.073 6 I HN -0.165 nan 8.210 nan 0.000 0.424 7 F N -0.589 119.548 119.950 0.313 0.000 2.494 7 F HA -0.172 4.355 4.527 -0.000 0.000 0.298 7 F C 2.445 178.525 175.800 0.466 0.000 1.106 7 F CA 1.180 59.387 58.000 0.344 0.000 1.452 7 F CB -0.856 38.268 39.000 0.207 0.000 1.085 7 F HN 0.271 nan 8.300 nan 0.000 0.569 8 H N -0.924 118.381 119.070 0.391 0.000 2.501 8 H HA 0.278 4.833 4.556 -0.002 0.000 0.281 8 H C 1.725 177.193 175.328 0.233 0.000 0.988 8 H CA 0.683 56.927 56.048 0.327 0.000 1.232 8 H CB 0.324 30.196 29.762 0.183 0.000 1.455 8 H HN -0.091 nan 8.280 nan 0.000 0.501 9 R N -0.041 120.548 120.500 0.148 0.000 2.334 9 R HA 0.268 4.608 4.340 -0.001 0.000 0.216 9 R C 0.703 176.883 176.300 -0.201 0.000 0.905 9 R CA 0.325 56.404 56.100 -0.035 0.000 1.064 9 R CB 1.042 31.349 30.300 0.012 0.000 1.046 9 R HN 0.172 nan 8.270 nan 0.000 0.508 10 G N 0.369 108.970 108.800 -0.333 0.000 2.588 10 G HA2 0.156 4.116 3.960 -0.001 0.000 0.281 10 G HA3 0.156 4.116 3.960 -0.001 0.000 0.281 10 G C -0.748 173.590 174.900 -0.937 0.000 1.236 10 G CA -0.583 44.217 45.100 -0.500 0.000 0.969 10 G HN 0.133 nan 8.290 nan 0.000 0.504 11 E N -0.248 119.593 120.200 -0.599 0.000 2.115 11 E HA 0.353 4.703 4.350 -0.001 0.000 0.282 11 E C -0.953 175.420 176.600 -0.377 0.000 0.987 11 E CA -0.135 55.971 56.400 -0.491 0.000 0.797 11 E CB 1.124 30.685 29.700 -0.232 0.000 1.086 11 E HN 0.238 nan 8.360 nan 0.000 0.397 12 F N 0.262 120.203 119.950 -0.015 0.000 2.518 12 F HA 0.400 4.927 4.527 0.000 0.000 0.338 12 F C 0.790 176.578 175.800 -0.020 0.000 1.065 12 F CA -1.095 56.900 58.000 -0.008 0.000 1.012 12 F CB 0.965 39.964 39.000 -0.003 0.000 1.297 12 F HN 0.163 nan 8.300 nan 0.000 0.489 13 S N 0.072 115.893 115.700 0.202 0.000 2.617 13 S HA 0.308 4.778 4.470 -0.001 0.000 0.283 13 S C 0.637 175.274 174.600 0.061 0.000 1.189 13 S CA -0.665 57.585 58.200 0.082 0.000 1.036 13 S CB 1.976 65.204 63.200 0.046 0.000 1.014 13 S HN 0.588 nan 8.310 nan 0.000 0.522 14 V N 0.742 120.665 119.914 0.015 0.000 2.788 14 V HA 0.135 4.254 4.120 -0.001 0.000 0.251 14 V C 0.061 176.142 176.094 -0.022 0.000 1.068 14 V CA 1.082 63.377 62.300 -0.008 0.000 1.090 14 V CB -0.161 31.640 31.823 -0.037 0.000 0.710 14 V HN 0.892 nan 8.190 nan 0.000 0.467 15 c N 1.284 119.868 118.600 -0.027 0.000 2.482 15 c HA 0.540 5.110 4.570 -0.001 0.000 0.317 15 c C -0.782 173.293 174.090 -0.025 0.000 1.197 15 c CA -1.325 54.984 56.329 -0.034 0.000 1.432 15 c CB 1.195 43.670 42.510 -0.058 0.000 2.062 15 c HN 0.475 nan 8.230 nan 0.000 0.471 16 D N 2.208 122.595 120.400 -0.022 0.000 2.264 16 D HA 0.480 5.119 4.640 -0.001 0.000 0.250 16 D C 0.140 176.423 176.300 -0.029 0.000 1.113 16 D CA 0.433 54.422 54.000 -0.019 0.000 0.871 16 D CB 1.703 42.494 40.800 -0.016 0.000 1.167 16 D HN 0.730 nan 8.370 nan 0.000 0.447 17 S N 0.251 115.931 115.700 -0.034 0.000 2.810 17 S HA 0.772 5.241 4.470 -0.001 0.000 0.315 17 S C -0.613 173.954 174.600 -0.055 0.000 1.138 17 S CA -0.874 57.295 58.200 -0.051 0.000 0.889 17 S CB 2.141 65.302 63.200 -0.065 0.000 1.236 17 S HN 0.287 nan 8.310 nan 0.000 0.548 18 V N 0.567 120.432 119.914 -0.082 0.000 2.789 18 V HA 0.640 4.760 4.120 -0.001 0.000 0.300 18 V C -1.385 174.611 176.094 -0.164 0.000 1.184 18 V CA -0.238 62.005 62.300 -0.094 0.000 0.930 18 V CB 1.814 33.596 31.823 -0.069 0.000 1.041 18 V HN 1.053 nan 8.190 nan 0.000 0.430 19 S N 5.249 120.822 115.700 -0.213 0.000 2.489 19 S HA 0.901 5.370 4.470 -0.001 0.000 0.291 19 S C -0.360 174.017 174.600 -0.372 0.000 1.151 19 S CA -0.227 57.721 58.200 -0.420 0.000 1.082 19 S CB 1.576 64.465 63.200 -0.519 0.000 1.019 19 S HN 1.527 nan 8.310 nan 0.000 0.492 20 V N -0.514 119.126 119.914 -0.456 0.000 3.181 20 V HA 0.715 4.835 4.120 -0.001 0.000 0.308 20 V C -2.101 173.839 176.094 -0.255 0.000 1.214 20 V CA -1.386 60.769 62.300 -0.242 0.000 1.053 20 V CB 1.359 33.134 31.823 -0.080 0.000 1.069 20 V HN 0.921 nan 8.190 nan 0.000 0.441 21 W N 0.729 122.024 121.300 -0.008 0.000 2.294 21 W HA 0.728 5.388 4.660 -0.001 0.000 0.314 21 W C -0.563 176.029 176.519 0.121 0.000 1.044 21 W CA -0.725 56.660 57.345 0.067 0.000 1.284 21 W CB 1.997 31.458 29.460 0.001 0.000 1.231 21 W HN 0.520 nan 8.180 nan 0.000 0.419 22 V N 3.816 124.002 119.914 0.453 0.000 2.348 22 V HA 0.410 4.529 4.120 -0.001 0.000 0.270 22 V C 0.671 177.021 176.094 0.427 0.000 1.037 22 V CA -0.122 62.405 62.300 0.378 0.000 0.872 22 V CB 0.932 32.952 31.823 0.328 0.000 1.002 22 V HN 0.843 nan 8.190 nan 0.000 0.464 23 G N 2.771 111.790 108.800 0.364 0.000 3.441 23 G HA2 0.104 4.064 3.960 -0.001 0.000 0.263 23 G HA3 0.104 4.064 3.960 -0.001 0.000 0.263 23 G C 0.437 175.360 174.900 0.038 0.000 1.014 23 G CA 0.164 45.367 45.100 0.172 0.000 0.833 23 G HN 0.756 nan 8.290 nan 0.000 0.514 24 D N 0.077 120.546 120.400 0.113 0.000 2.501 24 D HA 0.099 4.739 4.640 -0.001 0.000 0.226 24 D C 0.391 176.751 176.300 0.099 0.000 1.198 24 D CA -0.398 53.648 54.000 0.078 0.000 0.830 24 D CB 0.328 41.175 40.800 0.079 0.000 1.014 24 D HN 0.147 nan 8.370 nan 0.000 0.496 25 K N 1.067 121.559 120.400 0.154 0.000 2.368 25 K HA 0.130 4.449 4.320 -0.001 0.000 0.282 25 K C 0.880 177.564 176.600 0.140 0.000 1.035 25 K CA 0.325 56.723 56.287 0.184 0.000 0.973 25 K CB 0.740 33.448 32.500 0.346 0.000 0.957 25 K HN 0.057 nan 8.250 nan 0.000 0.474 26 T N -1.289 113.325 114.554 0.100 0.000 2.969 26 T HA 0.066 4.416 4.350 -0.001 0.000 0.258 26 T C 0.446 175.186 174.700 0.067 0.000 0.962 26 T CA 0.221 62.367 62.100 0.077 0.000 0.903 26 T CB 0.156 69.055 68.868 0.052 0.000 1.177 26 T HN 0.633 nan 8.240 nan 0.000 0.511 27 T N -0.453 114.136 114.554 0.058 0.000 2.883 27 T HA 0.872 5.221 4.350 -0.001 0.000 0.296 27 T C -0.950 173.763 174.700 0.022 0.000 1.117 27 T CA -0.305 61.818 62.100 0.038 0.000 1.006 27 T CB 1.991 70.874 68.868 0.025 0.000 1.191 27 T HN 0.963 nan 8.240 nan 0.000 0.508 28 A N 1.037 123.860 122.820 0.005 0.000 2.544 28 A HA 0.796 5.115 4.320 -0.001 0.000 0.291 28 A C -0.327 177.250 177.584 -0.011 0.000 1.055 28 A CA -0.586 51.436 52.037 -0.026 0.000 0.651 28 A CB 0.700 19.665 19.000 -0.059 0.000 1.296 28 A HN 1.654 nan 8.150 nan 0.000 0.431 29 T N -0.341 114.206 114.554 -0.012 0.000 2.824 29 T HA 0.618 4.968 4.350 -0.001 0.000 0.280 29 T C -0.181 174.560 174.700 0.069 0.000 0.995 29 T CA -0.038 62.074 62.100 0.020 0.000 1.009 29 T CB 0.997 69.874 68.868 0.014 0.000 0.955 29 T HN 0.835 nan 8.240 nan 0.000 0.452 30 D N 1.865 122.300 120.400 0.058 0.000 2.425 30 D HA 0.191 4.830 4.640 -0.001 0.000 0.274 30 D C 1.113 177.445 176.300 0.052 0.000 1.242 30 D CA -0.979 53.060 54.000 0.066 0.000 1.060 30 D CB 0.286 41.101 40.800 0.024 0.000 1.112 30 D HN 0.326 nan 8.370 nan 0.000 0.561 31 I N -1.203 119.326 120.570 -0.068 0.000 2.830 31 I HA -0.060 4.109 4.170 -0.001 0.000 0.263 31 I C 1.287 177.305 176.117 -0.166 0.000 1.230 31 I CA 1.049 62.166 61.300 -0.304 0.000 1.480 31 I CB -0.288 37.479 38.000 -0.389 0.000 1.095 31 I HN 0.287 nan 8.210 nan 0.000 0.455 32 K N 0.274 120.632 120.400 -0.070 0.000 2.458 32 K HA 0.340 4.659 4.320 -0.001 0.000 0.194 32 K C 1.244 177.836 176.600 -0.013 0.000 1.024 32 K CA 0.609 56.871 56.287 -0.042 0.000 1.108 32 K CB -0.061 32.425 32.500 -0.024 0.000 0.846 32 K HN 0.336 nan 8.250 nan 0.000 0.518 33 G N 2.370 111.173 108.800 0.006 0.000 2.168 33 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.263 33 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.263 33 G C 0.009 174.920 174.900 0.018 0.000 0.977 33 G CA 0.419 45.535 45.100 0.027 0.000 0.659 33 G HN 0.377 nan 8.290 nan 0.000 0.533 34 K N 0.904 121.312 120.400 0.014 0.000 2.185 34 K HA 0.416 4.736 4.320 -0.001 0.000 0.271 34 K C 0.465 177.074 176.600 0.015 0.000 1.013 34 K CA -0.408 55.886 56.287 0.012 0.000 0.943 34 K CB 0.490 32.995 32.500 0.009 0.000 0.998 34 K HN 0.330 nan 8.250 nan 0.000 0.468 35 E N 3.215 123.422 120.200 0.012 0.000 2.289 35 E HA 0.194 4.543 4.350 -0.001 0.000 0.278 35 E C -0.898 175.711 176.600 0.015 0.000 1.032 35 E CA -0.782 55.625 56.400 0.011 0.000 0.854 35 E CB 0.862 30.567 29.700 0.008 0.000 1.046 35 E HN 0.404 nan 8.360 nan 0.000 0.409 36 V N 1.229 121.153 119.914 0.018 0.000 3.040 36 V HA 0.536 4.655 4.120 -0.001 0.000 0.312 36 V C -0.258 175.855 176.094 0.030 0.000 1.115 36 V CA -1.220 61.094 62.300 0.023 0.000 0.998 36 V CB 1.811 33.648 31.823 0.024 0.000 1.042 36 V HN 0.725 nan 8.190 nan 0.000 0.433 37 M N 2.215 121.837 119.600 0.037 0.000 2.188 37 M HA 0.553 5.032 4.480 -0.001 0.000 0.357 37 M C -0.898 175.440 176.300 0.064 0.000 1.204 37 M CA -0.633 54.694 55.300 0.046 0.000 1.095 37 M CB 1.779 34.403 32.600 0.040 0.000 1.604 37 M HN 0.595 nan 8.290 nan 0.000 0.464 38 V N 5.004 124.968 119.914 0.082 0.000 2.370 38 V HA 0.274 4.393 4.120 -0.001 0.000 0.279 38 V C 0.205 176.362 176.094 0.105 0.000 1.029 38 V CA -0.929 61.445 62.300 0.123 0.000 0.870 38 V CB 1.113 33.051 31.823 0.191 0.000 0.984 38 V HN 0.604 nan 8.190 nan 0.000 0.451 39 L N 4.051 125.338 121.223 0.106 0.000 2.453 39 L HA 0.217 4.556 4.340 -0.001 0.000 0.272 39 L C 1.675 178.572 176.870 0.044 0.000 1.182 39 L CA 0.851 55.735 54.840 0.073 0.000 0.858 39 L CB 0.478 42.588 42.059 0.084 0.000 1.120 39 L HN 0.826 nan 8.230 nan 0.000 0.474 40 G N 3.164 111.971 108.800 0.011 0.000 2.484 40 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.218 40 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.218 40 G C 0.509 175.368 174.900 -0.069 0.000 1.130 40 G CA 0.223 45.300 45.100 -0.038 0.000 0.784 40 G HN 0.707 nan 8.290 nan 0.000 0.543 41 E N -2.132 118.055 120.200 -0.021 0.000 2.446 41 E HA 0.637 4.987 4.350 -0.001 0.000 0.276 41 E C -1.648 174.975 176.600 0.039 0.000 0.969 41 E CA -0.862 55.533 56.400 -0.008 0.000 0.800 41 E CB 2.964 32.656 29.700 -0.014 0.000 1.341 41 E HN -0.006 nan 8.360 nan 0.000 0.460 42 V N 1.099 121.052 119.914 0.065 0.000 3.188 42 V HA 0.614 4.734 4.120 -0.001 0.000 0.305 42 V C -2.104 174.040 176.094 0.084 0.000 1.232 42 V CA -0.530 61.804 62.300 0.057 0.000 1.043 42 V CB 2.339 34.202 31.823 0.066 0.000 1.068 42 V HN 0.886 nan 8.190 nan 0.000 0.439 43 N N 3.647 122.363 118.700 0.026 0.000 2.455 43 N HA 0.371 5.110 4.740 -0.001 0.000 0.285 43 N C -1.642 173.865 175.510 -0.004 0.000 1.080 43 N CA -0.544 52.557 53.050 0.086 0.000 0.932 43 N CB 1.884 40.409 38.487 0.062 0.000 1.610 43 N HN 0.649 nan 8.380 nan 0.000 0.493 44 I N 1.882 122.470 120.570 0.030 0.000 2.297 44 I HA 0.098 4.267 4.170 -0.001 0.000 0.291 44 I C 0.135 176.257 176.117 0.009 0.000 1.033 44 I CA -0.832 60.433 61.300 -0.059 0.000 1.253 44 I CB 0.089 37.992 38.000 -0.162 0.000 1.396 44 I HN 0.583 nan 8.210 nan 0.000 0.476 45 N N 4.328 123.011 118.700 -0.028 0.000 2.691 45 N HA -0.293 4.447 4.740 -0.001 0.000 0.257 45 N C -0.195 175.324 175.510 0.015 0.000 0.966 45 N CA 0.766 53.808 53.050 -0.014 0.000 0.810 45 N CB -1.064 37.409 38.487 -0.024 0.000 0.932 45 N HN 0.732 nan 8.380 nan 0.000 0.546 46 N N -2.128 116.593 118.700 0.036 0.000 3.684 46 N HA 0.128 4.867 4.740 -0.001 0.000 0.352 46 N C -0.739 174.799 175.510 0.045 0.000 1.143 46 N CA 0.308 53.384 53.050 0.044 0.000 0.667 46 N CB -0.359 38.169 38.487 0.067 0.000 3.461 46 N HN 0.226 nan 8.380 nan 0.000 0.446 47 S N 0.946 116.671 115.700 0.042 0.000 2.661 47 S HA 0.572 5.042 4.470 -0.001 0.000 0.265 47 S C 0.480 175.108 174.600 0.046 0.000 1.225 47 S CA -0.588 57.608 58.200 -0.006 0.000 0.986 47 S CB 0.681 63.827 63.200 -0.091 0.000 1.008 47 S HN 0.462 nan 8.310 nan 0.000 0.565 48 V N -1.439 118.465 119.914 -0.016 0.000 2.532 48 V HA 0.696 4.815 4.120 -0.001 0.000 0.295 48 V C -1.142 174.936 176.094 -0.028 0.000 1.041 48 V CA -1.008 61.328 62.300 0.059 0.000 0.926 48 V CB 0.169 32.003 31.823 0.019 0.000 0.992 48 V HN 0.680 nan 8.190 nan 0.000 0.457 49 F N 3.232 123.158 119.950 -0.040 0.000 2.388 49 F HA 0.506 5.032 4.527 -0.001 0.000 0.358 49 F C 0.587 176.337 175.800 -0.084 0.000 1.122 49 F CA -0.784 57.193 58.000 -0.039 0.000 1.056 49 F CB 1.505 40.498 39.000 -0.012 0.000 1.155 49 F HN 0.645 nan 8.300 nan 0.000 0.461 50 K N 3.529 123.915 120.400 -0.023 0.000 2.416 50 K HA 0.045 4.365 4.320 -0.001 0.000 0.283 50 K C 0.021 176.428 176.600 -0.322 0.000 1.037 50 K CA -0.288 55.872 56.287 -0.211 0.000 0.995 50 K CB 0.515 32.789 32.500 -0.376 0.000 0.938 50 K HN 0.695 nan 8.250 nan 0.000 0.475 51 Q N 3.343 122.966 119.800 -0.294 0.000 2.263 51 Q HA 0.030 4.370 4.340 -0.001 0.000 0.270 51 Q C -1.515 174.137 176.000 -0.580 0.000 1.104 51 Q CA 0.315 55.907 55.803 -0.351 0.000 0.909 51 Q CB 0.273 28.850 28.738 -0.269 0.000 1.214 51 Q HN 0.438 nan 8.270 nan 0.000 0.400 52 Y N 3.074 123.135 120.300 -0.398 0.000 2.524 52 Y HA 0.530 5.080 4.550 -0.001 0.000 0.344 52 Y C -0.852 174.876 175.900 -0.287 0.000 1.012 52 Y CA -0.866 57.068 58.100 -0.278 0.000 1.068 52 Y CB 1.296 39.684 38.460 -0.119 0.000 1.249 52 Y HN 0.461 nan 8.280 nan 0.000 0.468 53 F N 1.948 122.224 119.950 0.544 0.000 2.556 53 F HA 0.360 4.886 4.527 -0.001 0.000 0.314 53 F C -0.868 175.221 175.800 0.481 0.000 1.106 53 F CA -1.458 56.810 58.000 0.448 0.000 0.911 53 F CB 1.236 40.384 39.000 0.246 0.000 1.190 53 F HN 0.257 nan 8.300 nan 0.000 0.448 54 F N 4.041 124.202 119.950 0.352 0.000 2.413 54 F HA 0.393 4.919 4.527 -0.001 0.000 0.359 54 F C -0.077 175.681 175.800 -0.069 0.000 1.122 54 F CA -0.232 57.678 58.000 -0.150 0.000 1.160 54 F CB 0.248 39.019 39.000 -0.382 0.000 1.146 54 F HN 0.435 nan 8.300 nan 0.000 0.514 55 E N 3.869 123.790 120.200 -0.465 0.000 2.238 55 E HA 0.423 4.772 4.350 -0.001 0.000 0.267 55 E C -1.050 175.251 176.600 -0.498 0.000 0.887 55 E CA -0.967 55.227 56.400 -0.344 0.000 0.769 55 E CB 2.117 31.742 29.700 -0.125 0.000 1.187 55 E HN 0.392 nan 8.360 nan 0.000 0.416 56 T N 2.344 116.701 114.554 -0.329 0.000 2.881 56 T HA 0.402 4.752 4.350 -0.001 0.000 0.291 56 T C -0.322 174.283 174.700 -0.159 0.000 0.990 56 T CA -0.942 60.995 62.100 -0.271 0.000 0.976 56 T CB 1.251 69.976 68.868 -0.238 0.000 0.970 56 T HN 0.492 nan 8.240 nan 0.000 0.438 57 K N 0.144 120.468 120.400 -0.128 0.000 2.372 57 K HA 0.782 5.101 4.320 -0.001 0.000 0.251 57 K C -0.866 175.690 176.600 -0.074 0.000 1.055 57 K CA -0.931 55.304 56.287 -0.086 0.000 0.879 57 K CB 0.773 33.240 32.500 -0.056 0.000 1.384 57 K HN 0.466 nan 8.250 nan 0.000 0.465 58 c N 1.511 120.078 118.600 -0.054 0.000 2.632 58 c HA 0.219 4.789 4.570 -0.001 0.000 0.415 58 c C 0.583 174.653 174.090 -0.033 0.000 1.332 58 c CA -0.342 55.962 56.329 -0.042 0.000 1.874 58 c CB -0.730 41.764 42.510 -0.026 0.000 2.596 58 c HN 0.820 nan 8.230 nan 0.000 0.590 59 R N 3.343 123.824 120.500 -0.032 0.000 2.389 59 R HA 0.098 4.437 4.340 -0.001 0.000 0.295 59 R C 0.538 176.828 176.300 -0.016 0.000 1.075 59 R CA -0.276 55.809 56.100 -0.026 0.000 1.005 59 R CB 0.250 30.535 30.300 -0.026 0.000 0.987 59 R HN 0.771 nan 8.270 nan 0.000 0.452 68 c N -0.022 118.588 118.600 0.017 0.000 2.422 68 c HA 0.778 5.347 4.570 -0.001 0.000 0.364 68 c C 1.002 175.085 174.090 -0.010 0.000 1.251 68 c CA -0.574 55.748 56.329 -0.012 0.000 2.441 68 c CB 0.826 43.309 42.510 -0.044 0.000 2.393 68 c HN 0.747 nan 8.230 nan 0.000 0.606 69 R N 0.277 120.767 120.500 -0.017 0.000 2.490 69 R HA 0.413 4.752 4.340 -0.001 0.000 0.280 69 R C 1.181 177.477 176.300 -0.007 0.000 1.077 69 R CA 1.225 57.316 56.100 -0.015 0.000 1.065 69 R CB 0.198 30.487 30.300 -0.019 0.000 1.003 69 R HN 1.200 nan 8.270 nan 0.000 0.470 70 G N 3.832 112.631 108.800 -0.001 0.000 2.179 70 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.257 70 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.257 70 G C 0.107 175.003 174.900 -0.007 0.000 1.010 70 G CA -0.006 45.095 45.100 0.003 0.000 0.736 70 G HN 0.415 nan 8.290 nan 0.000 0.513 71 I N 0.759 121.328 120.570 -0.002 0.000 2.428 71 I HA 0.235 4.404 4.170 -0.001 0.000 0.289 71 I C 0.437 176.581 176.117 0.044 0.000 1.019 71 I CA -1.193 60.111 61.300 0.006 0.000 1.351 71 I CB 1.310 39.320 38.000 0.017 0.000 1.412 71 I HN 0.146 nan 8.210 nan 0.000 0.513 72 D N 3.916 124.361 120.400 0.076 0.000 2.455 72 D HA 0.052 4.691 4.640 -0.001 0.000 0.234 72 D C 0.886 177.271 176.300 0.143 0.000 1.224 72 D CA 0.249 54.298 54.000 0.081 0.000 0.999 72 D CB 0.495 41.334 40.800 0.065 0.000 1.072 72 D HN 0.360 nan 8.370 nan 0.000 0.514 73 S N 2.910 118.665 115.700 0.092 0.000 2.584 73 S HA -0.123 4.347 4.470 -0.001 0.000 0.240 73 S C 1.623 176.275 174.600 0.088 0.000 0.975 73 S CA 0.403 58.664 58.200 0.103 0.000 0.949 73 S CB -0.001 63.240 63.200 0.067 0.000 0.761 73 S HN 0.521 nan 8.310 nan 0.000 0.536 74 K N 0.228 120.659 120.400 0.052 0.000 2.243 74 K HA 0.053 4.372 4.320 -0.001 0.000 0.201 74 K C 1.173 177.936 176.600 0.273 0.000 1.051 74 K CA 0.844 57.190 56.287 0.099 0.000 0.970 74 K CB 0.076 32.587 32.500 0.018 0.000 0.755 74 K HN 0.558 nan 8.250 nan 0.000 0.465 75 H N -3.005 116.013 119.070 -0.086 0.000 3.241 75 H HA 0.104 4.659 4.556 -0.002 0.000 0.260 75 H C -0.726 174.237 175.328 -0.609 0.000 1.084 75 H CA -0.640 55.181 56.048 -0.379 0.000 1.203 75 H CB 0.708 30.177 29.762 -0.490 0.000 1.524 75 H HN 0.005 nan 8.280 nan 0.000 0.521 76 W N 1.310 122.683 121.300 0.122 0.000 2.915 76 W HA 0.363 5.021 4.660 -0.002 0.000 0.337 76 W C -0.345 176.209 176.519 0.058 0.000 1.102 76 W CA -0.779 56.612 57.345 0.076 0.000 1.224 76 W CB 0.982 30.474 29.460 0.054 0.000 1.416 76 W HN -0.126 nan 8.180 nan 0.000 0.503 77 N N 1.048 119.947 118.700 0.331 0.000 2.482 77 N HA 0.670 5.409 4.740 -0.001 0.000 0.279 77 N C -0.685 174.974 175.510 0.249 0.000 1.182 77 N CA 0.044 53.229 53.050 0.224 0.000 0.969 77 N CB 1.858 40.453 38.487 0.179 0.000 1.201 77 N HN 0.492 nan 8.380 nan 0.000 0.523 78 S N -0.256 115.569 115.700 0.208 0.000 2.595 78 S HA 0.634 5.103 4.470 -0.001 0.000 0.270 78 S C -1.671 173.082 174.600 0.255 0.000 1.145 78 S CA -0.913 57.399 58.200 0.185 0.000 0.825 78 S CB 1.341 64.588 63.200 0.077 0.000 1.107 78 S HN 0.590 nan 8.310 nan 0.000 0.461 79 Y N -2.182 118.124 120.300 0.009 0.000 2.624 79 Y HA 0.805 5.354 4.550 -0.001 0.000 0.334 79 Y C -1.197 174.693 175.900 -0.017 0.000 1.155 79 Y CA -1.517 56.582 58.100 -0.001 0.000 1.046 79 Y CB 0.257 38.720 38.460 0.004 0.000 1.316 79 Y HN 0.909 nan 8.280 nan 0.000 0.457 80 c N 1.737 120.353 118.600 0.027 0.000 2.370 80 c HA 0.889 5.459 4.570 -0.001 0.000 0.354 80 c C 0.164 174.248 174.090 -0.009 0.000 1.218 80 c CA -0.052 56.232 56.329 -0.075 0.000 2.154 80 c CB 1.099 43.591 42.510 -0.029 0.000 2.391 80 c HN 0.885 nan 8.230 nan 0.000 0.540 81 T N 0.938 115.435 114.554 -0.095 0.000 2.889 81 T HA 0.431 4.780 4.350 -0.001 0.000 0.315 81 T C -0.792 173.853 174.700 -0.092 0.000 1.291 81 T CA -0.250 61.835 62.100 -0.024 0.000 1.028 81 T CB 1.355 70.238 68.868 0.024 0.000 1.235 81 T HN 0.663 nan 8.240 nan 0.000 0.491 82 T N 3.628 118.134 114.554 -0.080 0.000 2.794 82 T HA 0.524 4.873 4.350 -0.001 0.000 0.296 82 T C 0.604 175.074 174.700 -0.384 0.000 0.949 82 T CA -0.423 61.578 62.100 -0.164 0.000 1.101 82 T CB 0.618 69.436 68.868 -0.084 0.000 0.905 82 T HN 0.811 nan 8.240 nan 0.000 0.516 83 T N 1.127 115.405 114.554 -0.460 0.000 2.948 83 T HA 0.650 4.999 4.350 -0.001 0.000 0.285 83 T C -0.379 173.812 174.700 -0.848 0.000 1.019 83 T CA -0.867 60.824 62.100 -0.681 0.000 1.013 83 T CB 0.957 69.623 68.868 -0.336 0.000 1.117 83 T HN 0.673 nan 8.240 nan 0.000 0.533 84 H N -0.919 118.054 119.070 -0.162 0.000 2.858 84 H HA 0.843 5.398 4.556 -0.001 0.000 0.318 84 H C -0.019 175.138 175.328 -0.285 0.000 1.419 84 H CA -0.885 55.018 56.048 -0.242 0.000 1.373 84 H CB 1.656 31.226 29.762 -0.321 0.000 1.915 84 H HN 0.855 nan 8.280 nan 0.000 0.704 85 T N -0.359 114.048 114.554 -0.245 0.000 2.821 85 T HA 0.474 4.823 4.350 -0.001 0.000 0.306 85 T C -1.915 172.516 174.700 -0.447 0.000 1.313 85 T CA -0.718 61.222 62.100 -0.266 0.000 1.012 85 T CB 0.582 69.390 68.868 -0.099 0.000 1.298 85 T HN 0.288 nan 8.240 nan 0.000 0.502 86 F N 2.114 122.048 119.950 -0.027 0.000 2.411 86 F HA 0.705 5.231 4.527 -0.001 0.000 0.352 86 F C 0.015 175.846 175.800 0.051 0.000 1.123 86 F CA -0.564 57.422 58.000 -0.023 0.000 1.044 86 F CB 1.823 40.761 39.000 -0.105 0.000 1.135 86 F HN 0.249 nan 8.300 nan 0.000 0.461 87 V N 3.276 123.360 119.914 0.283 0.000 2.735 87 V HA 0.395 4.515 4.120 -0.001 0.000 0.310 87 V C -0.182 176.029 176.094 0.195 0.000 1.061 87 V CA -1.286 61.171 62.300 0.261 0.000 0.913 87 V CB 2.115 33.997 31.823 0.099 0.000 1.005 87 V HN 0.489 nan 8.190 nan 0.000 0.428 88 K N 2.432 122.831 120.400 -0.002 0.000 2.319 88 K HA 0.693 5.012 4.320 -0.001 0.000 0.265 88 K C -0.297 175.891 176.600 -0.688 0.000 1.000 88 K CA 0.633 56.477 56.287 -0.739 0.000 0.943 88 K CB 0.974 32.830 32.500 -1.074 0.000 0.950 88 K HN 1.073 nan 8.250 nan 0.000 0.485 89 A N 2.751 124.990 122.820 -0.969 0.000 2.599 89 A HA 0.423 4.742 4.320 -0.001 0.000 0.294 89 A C -1.994 175.389 177.584 -0.335 0.000 1.055 89 A CA -0.858 50.855 52.037 -0.541 0.000 0.683 89 A CB 0.737 19.761 19.000 0.039 0.000 1.278 89 A HN 0.567 nan 8.150 nan 0.000 0.412 90 L N 2.458 123.821 121.223 0.233 0.000 2.325 90 L HA 0.612 4.951 4.340 -0.001 0.000 0.284 90 L C 0.594 177.595 176.870 0.217 0.000 1.089 90 L CA 1.088 56.210 54.840 0.470 0.000 0.836 90 L CB 0.202 42.552 42.059 0.485 0.000 1.184 90 L HN 0.991 nan 8.230 nan 0.000 0.444 91 T N 2.193 116.843 114.554 0.159 0.000 2.907 91 T HA 0.629 4.978 4.350 -0.001 0.000 0.290 91 T C -0.309 174.440 174.700 0.082 0.000 1.066 91 T CA -0.924 61.235 62.100 0.098 0.000 1.012 91 T CB 1.425 70.327 68.868 0.057 0.000 1.184 91 T HN 0.445 nan 8.240 nan 0.000 0.522 92 M N 2.843 122.480 119.600 0.061 0.000 2.060 92 M HA 0.302 4.781 4.480 -0.001 0.000 0.342 92 M C 0.578 176.901 176.300 0.038 0.000 1.031 92 M CA -1.092 54.236 55.300 0.048 0.000 0.981 92 M CB 0.244 32.870 32.600 0.042 0.000 1.376 92 M HN 0.894 nan 8.290 nan 0.000 0.397 93 D N 2.450 122.871 120.400 0.036 0.000 2.417 93 D HA -0.030 4.610 4.640 -0.001 0.000 0.225 93 D C 1.180 177.493 176.300 0.022 0.000 0.983 93 D CA 1.311 55.327 54.000 0.028 0.000 0.949 93 D CB 0.049 40.865 40.800 0.027 0.000 0.879 93 D HN 0.911 nan 8.370 nan 0.000 0.520 94 G N -0.270 108.544 108.800 0.022 0.000 2.131 94 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.223 94 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.223 94 G C 0.848 175.758 174.900 0.017 0.000 0.990 94 G CA 0.549 45.660 45.100 0.018 0.000 0.671 94 G HN 0.530 nan 8.290 nan 0.000 0.521 95 K N -1.589 118.823 120.400 0.018 0.000 3.179 95 K HA 0.205 4.525 4.320 -0.001 0.000 0.217 95 K C 0.259 176.870 176.600 0.018 0.000 2.086 95 K CA 1.234 57.531 56.287 0.016 0.000 1.488 95 K CB 0.022 32.531 32.500 0.015 0.000 2.388 95 K HN 0.314 nan 8.250 nan 0.000 0.586 96 Q N -0.067 119.746 119.800 0.022 0.000 2.501 96 Q HA 0.638 4.977 4.340 -0.001 0.000 0.288 96 Q C -1.203 174.817 176.000 0.033 0.000 1.051 96 Q CA -0.703 55.114 55.803 0.024 0.000 0.788 96 Q CB 1.883 30.633 28.738 0.020 0.000 1.469 96 Q HN 0.266 nan 8.270 nan 0.000 0.416 97 A N 0.667 123.508 122.820 0.035 0.000 2.454 97 A HA 0.633 4.953 4.320 -0.001 0.000 0.260 97 A C -0.460 177.163 177.584 0.064 0.000 1.106 97 A CA 0.481 52.548 52.037 0.051 0.000 0.780 97 A CB -0.112 18.913 19.000 0.041 0.000 1.044 97 A HN 0.658 nan 8.150 nan 0.000 0.498 98 A N 2.559 125.438 122.820 0.099 0.000 2.594 98 A HA 0.568 4.887 4.320 -0.001 0.000 0.295 98 A C -0.906 176.818 177.584 0.233 0.000 1.071 98 A CA -0.408 51.708 52.037 0.131 0.000 0.685 98 A CB 0.737 19.788 19.000 0.084 0.000 1.285 98 A HN 1.045 nan 8.150 nan 0.000 0.405 99 W N 3.665 124.927 121.300 -0.064 0.000 2.481 99 W HA 0.403 5.062 4.660 -0.001 0.000 0.320 99 W C -0.337 176.082 176.519 -0.166 0.000 1.209 99 W CA -0.143 57.136 57.345 -0.110 0.000 1.400 99 W CB 0.417 29.803 29.460 -0.123 0.000 1.361 99 W HN 0.627 nan 8.180 nan 0.000 0.456 100 R N 4.355 124.701 120.500 -0.256 0.000 2.771 100 R HA 0.386 4.725 4.340 -0.001 0.000 0.274 100 R C -1.321 174.725 176.300 -0.424 0.000 0.987 100 R CA -1.215 54.711 56.100 -0.290 0.000 0.908 100 R CB 1.399 31.651 30.300 -0.081 0.000 1.213 100 R HN 0.174 nan 8.270 nan 0.000 0.468 101 F N 3.010 122.883 119.950 -0.130 0.000 2.471 101 F HA 0.296 4.822 4.527 -0.001 0.000 0.365 101 F C 1.028 176.835 175.800 0.012 0.000 1.095 101 F CA -0.471 57.479 58.000 -0.083 0.000 1.174 101 F CB 0.382 39.335 39.000 -0.078 0.000 1.105 101 F HN 0.328 nan 8.300 nan 0.000 0.535 102 I N 0.917 121.596 120.570 0.180 0.000 2.750 102 I HA 0.599 4.768 4.170 -0.001 0.000 0.308 102 I C -0.253 175.948 176.117 0.141 0.000 1.016 102 I CA -1.236 60.141 61.300 0.129 0.000 1.098 102 I CB 1.834 39.790 38.000 -0.073 0.000 1.279 102 I HN 0.421 nan 8.210 nan 0.000 0.454 103 R N 5.747 126.278 120.500 0.051 0.000 2.234 103 R HA 0.516 4.855 4.340 -0.001 0.000 0.324 103 R C -0.863 175.268 176.300 -0.282 0.000 1.054 103 R CA -0.466 55.465 56.100 -0.281 0.000 0.912 103 R CB 0.733 30.857 30.300 -0.293 0.000 1.030 103 R HN 0.766 nan 8.270 nan 0.000 0.455 104 I N 0.541 120.944 120.570 -0.278 0.000 2.828 104 I HA 0.431 4.600 4.170 -0.001 0.000 0.302 104 I C -0.874 175.201 176.117 -0.070 0.000 1.101 104 I CA -1.170 60.016 61.300 -0.190 0.000 1.031 104 I CB 1.643 39.504 38.000 -0.231 0.000 1.231 104 I HN 0.443 nan 8.210 nan 0.000 0.427 105 D N 2.748 123.144 120.400 -0.007 0.000 2.443 105 D HA 0.196 4.835 4.640 -0.001 0.000 0.239 105 D C 0.608 176.872 176.300 -0.059 0.000 1.136 105 D CA 0.428 54.448 54.000 0.033 0.000 0.879 105 D CB 1.511 42.312 40.800 0.002 0.000 1.195 105 D HN 0.805 nan 8.370 nan 0.000 0.443 106 T N -1.173 113.325 114.554 -0.093 0.000 3.092 106 T HA 0.469 4.818 4.350 -0.001 0.000 0.273 106 T C -0.360 174.281 174.700 -0.097 0.000 0.898 106 T CA 0.475 62.522 62.100 -0.088 0.000 0.868 106 T CB 0.297 69.126 68.868 -0.065 0.000 1.228 106 T HN 0.605 nan 8.240 nan 0.000 0.555 107 A N -0.286 122.457 122.820 -0.128 0.000 2.511 107 A HA 0.647 4.966 4.320 -0.001 0.000 0.293 107 A C -1.650 175.855 177.584 -0.132 0.000 1.098 107 A CA -0.503 51.465 52.037 -0.116 0.000 0.643 107 A CB 0.782 19.720 19.000 -0.103 0.000 1.302 107 A HN 0.336 nan 8.150 nan 0.000 0.446 108 c N 1.493 120.026 118.600 -0.111 0.000 2.432 108 c HA 0.762 5.331 4.570 -0.001 0.000 0.334 108 c C -0.415 173.610 174.090 -0.110 0.000 1.155 108 c CA 0.180 56.444 56.329 -0.108 0.000 1.335 108 c CB -0.406 42.055 42.510 -0.082 0.000 1.964 108 c HN 1.757 nan 8.230 nan 0.000 0.444 109 V N 3.504 123.336 119.914 -0.136 0.000 3.103 109 V HA 0.775 4.894 4.120 -0.001 0.000 0.318 109 V C 0.072 176.053 176.094 -0.189 0.000 1.114 109 V CA -0.663 61.549 62.300 -0.148 0.000 1.020 109 V CB 1.171 32.901 31.823 -0.156 0.000 1.085 109 V HN 0.969 nan 8.190 nan 0.000 0.446 110 c N 2.307 120.792 118.600 -0.192 0.000 2.330 110 c HA 0.788 5.357 4.570 -0.001 0.000 0.344 110 c C -0.006 173.898 174.090 -0.310 0.000 1.273 110 c CA -0.053 56.134 56.329 -0.235 0.000 1.879 110 c CB -0.117 42.291 42.510 -0.170 0.000 2.376 110 c HN 0.842 nan 8.230 nan 0.000 0.534 111 V N 7.709 127.336 119.914 -0.478 0.000 2.384 111 V HA 0.436 4.555 4.120 -0.001 0.000 0.287 111 V C -0.235 175.720 176.094 -0.231 0.000 1.020 111 V CA -0.413 61.600 62.300 -0.479 0.000 0.850 111 V CB 1.171 32.423 31.823 -0.951 0.000 0.987 111 V HN 0.707 nan 8.190 nan 0.000 0.436 112 L N 3.871 125.017 121.223 -0.129 0.000 2.343 112 L HA 0.741 5.080 4.340 -0.001 0.000 0.275 112 L C 0.293 177.283 176.870 0.200 0.000 1.056 112 L CA 0.467 55.296 54.840 -0.019 0.000 0.804 112 L CB 1.738 43.602 42.059 -0.325 0.000 1.203 112 L HN 0.731 nan 8.230 nan 0.000 0.440 113 S N 2.091 118.029 115.700 0.395 0.000 2.603 113 S HA 0.544 5.013 4.470 -0.001 0.000 0.274 113 S C -0.532 174.296 174.600 0.380 0.000 1.168 113 S CA -0.867 57.547 58.200 0.357 0.000 0.963 113 S CB 0.771 64.117 63.200 0.244 0.000 1.078 113 S HN 0.587 nan 8.310 nan 0.000 0.477 114 R N 2.391 123.022 120.500 0.218 0.000 2.734 114 R HA 0.295 4.634 4.340 -0.001 0.000 0.266 114 R C 0.285 176.528 176.300 -0.095 0.000 1.044 114 R CA 0.039 56.048 56.100 -0.151 0.000 1.128 114 R CB 0.445 30.579 30.300 -0.278 0.000 1.010 114 R HN 0.482 nan 8.270 nan 0.000 0.461 115 K N 0.000 120.290 120.400 -0.183 0.000 2.780 115 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 115 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 115 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 115 K HN 0.000 nan 8.250 nan 0.000 0.543