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 2vln_1_A DATA FIRST_RESID 6 DATA SEQUENCE SISDYTEAEF LQLVTTICNA DTSSEEELVK LVTHFEEMTE HPSGSDLIYY DATA SEQUENCE PKEGDDDSPS GIVNTVKQWR AANGKSGFKQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.707 174.600 0.178 0.000 1.055 6 S CA 0.000 58.266 58.200 0.111 0.000 1.107 6 S CB 0.000 63.228 63.200 0.047 0.000 0.593 7 I N 1.928 122.516 120.570 0.030 0.000 2.454 7 I HA -0.120 4.050 4.170 -0.000 0.000 0.254 7 I C 2.210 178.393 176.117 0.111 0.000 1.156 7 I CA 1.946 63.230 61.300 -0.027 0.000 1.433 7 I CB -0.186 37.586 38.000 -0.379 0.000 1.082 7 I HN 0.834 nan 8.210 nan 0.000 0.432 8 S N -0.904 114.825 115.700 0.048 0.000 2.561 8 S HA -0.058 4.412 4.470 -0.000 0.000 0.225 8 S C 1.260 175.934 174.600 0.124 0.000 0.977 8 S CA 0.420 58.655 58.200 0.058 0.000 0.926 8 S CB -0.303 62.894 63.200 -0.005 0.000 0.769 8 S HN 0.417 nan 8.310 nan 0.000 0.533 9 D N 0.354 120.851 120.400 0.162 0.000 2.363 9 D HA 0.101 4.741 4.640 -0.000 0.000 0.220 9 D C -0.522 175.792 176.300 0.023 0.000 0.994 9 D CA 0.529 54.574 54.000 0.074 0.000 0.890 9 D CB -0.054 40.750 40.800 0.008 0.000 0.906 9 D HN 0.479 nan 8.370 nan 0.000 0.530 10 Y N 0.731 121.138 120.300 0.179 0.000 2.361 10 Y HA 0.211 4.761 4.550 -0.000 0.000 0.332 10 Y C 1.291 177.324 175.900 0.221 0.000 1.101 10 Y CA -1.093 57.142 58.100 0.224 0.000 1.137 10 Y CB 1.036 39.704 38.460 0.348 0.000 1.207 10 Y HN -0.271 nan 8.280 nan 0.000 0.463 11 T N -1.974 112.734 114.554 0.257 0.000 2.813 11 T HA 0.080 4.430 4.350 -0.000 0.000 0.297 11 T C 1.143 175.811 174.700 -0.053 0.000 1.036 11 T CA -0.416 61.769 62.100 0.141 0.000 1.044 11 T CB 1.012 69.922 68.868 0.071 0.000 0.993 11 T HN 0.867 nan 8.240 nan 0.000 0.535 12 E N 0.773 120.781 120.200 -0.319 0.000 2.085 12 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 12 E C 2.349 178.767 176.600 -0.303 0.000 0.994 12 E CA 1.211 57.140 56.400 -0.785 0.000 0.801 12 E CB -0.642 28.727 29.700 -0.552 0.000 0.743 12 E HN 0.813 nan 8.360 nan 0.000 0.453 13 A N 1.140 123.886 122.820 -0.122 0.000 1.873 13 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 13 A C 1.986 179.583 177.584 0.021 0.000 1.193 13 A CA 1.979 53.994 52.037 -0.037 0.000 0.629 13 A CB -0.706 18.288 19.000 -0.009 0.000 0.826 13 A HN 0.376 nan 8.150 nan 0.000 0.447 14 E N -1.746 118.509 120.200 0.093 0.000 2.085 14 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 14 E C 1.776 178.537 176.600 0.268 0.000 0.994 14 E CA 1.301 57.825 56.400 0.207 0.000 0.801 14 E CB -0.254 29.639 29.700 0.321 0.000 0.743 14 E HN 0.666 nan 8.360 nan 0.000 0.453 15 F N 0.988 120.966 119.950 0.047 0.000 2.146 15 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 15 F C 2.087 177.864 175.800 -0.038 0.000 1.096 15 F CA 0.785 58.757 58.000 -0.047 0.000 1.275 15 F CB -0.155 38.766 39.000 -0.131 0.000 1.008 15 F HN -0.003 nan 8.300 nan 0.000 0.480 16 L N 0.331 121.539 121.223 -0.025 0.000 2.042 16 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 16 L C 2.342 179.155 176.870 -0.094 0.000 1.076 16 L CA 1.761 56.557 54.840 -0.073 0.000 0.749 16 L CB -0.923 41.111 42.059 -0.043 0.000 0.893 16 L HN 0.124 nan 8.230 nan 0.000 0.432 17 Q N -0.706 119.065 119.800 -0.048 0.000 2.084 17 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 17 Q C 2.280 178.236 176.000 -0.073 0.000 0.978 17 Q CA 1.953 57.733 55.803 -0.038 0.000 0.844 17 Q CB -0.723 28.020 28.738 0.009 0.000 0.898 17 Q HN 0.537 nan 8.270 nan 0.000 0.426 18 L N 0.130 121.293 121.223 -0.100 0.000 2.017 18 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 18 L C 2.199 178.925 176.870 -0.240 0.000 1.073 18 L CA 1.448 56.206 54.840 -0.137 0.000 0.745 18 L CB -0.656 41.302 42.059 -0.168 0.000 0.894 18 L HN -0.059 nan 8.230 nan 0.000 0.432 19 V N -0.493 119.201 119.914 -0.366 0.000 2.407 19 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 19 V C 2.473 178.408 176.094 -0.265 0.000 1.055 19 V CA 2.139 64.212 62.300 -0.378 0.000 1.049 19 V CB -1.021 30.591 31.823 -0.351 0.000 0.662 19 V HN 0.575 nan 8.190 nan 0.000 0.455 20 T N -0.608 113.836 114.554 -0.184 0.000 2.777 20 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 20 T C 1.982 176.612 174.700 -0.116 0.000 1.040 20 T CA 1.956 63.976 62.100 -0.132 0.000 1.141 20 T CB -0.357 68.457 68.868 -0.091 0.000 0.868 20 T HN 0.529 nan 8.240 nan 0.000 0.444 21 T N 2.178 116.670 114.554 -0.103 0.000 2.665 21 T HA -0.042 4.308 4.350 -0.000 0.000 0.268 21 T C 1.935 176.583 174.700 -0.088 0.000 1.035 21 T CA 1.085 63.140 62.100 -0.074 0.000 1.151 21 T CB -0.407 68.429 68.868 -0.053 0.000 0.862 21 T HN 0.327 nan 8.240 nan 0.000 0.438 22 I N 0.390 120.877 120.570 -0.139 0.000 2.202 22 I HA -0.155 4.015 4.170 -0.000 0.000 0.242 22 I C 2.644 178.675 176.117 -0.143 0.000 1.091 22 I CA 0.827 62.040 61.300 -0.145 0.000 1.368 22 I CB -0.344 37.490 38.000 -0.277 0.000 1.058 22 I HN 0.323 nan 8.210 nan 0.000 0.410 23 C N 0.828 120.005 119.300 -0.204 0.000 2.425 23 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 23 C C 2.364 177.296 174.990 -0.096 0.000 1.280 23 C CA 0.796 59.698 59.018 -0.193 0.000 1.744 23 C CB -1.374 26.243 27.740 -0.205 0.000 1.989 23 C HN 0.534 nan 8.230 nan 0.000 0.491 24 N N 0.597 119.250 118.700 -0.079 0.000 2.467 24 N HA 0.137 4.877 4.740 -0.000 0.000 0.184 24 N C 1.043 176.537 175.510 -0.028 0.000 1.106 24 N CA 0.952 53.973 53.050 -0.048 0.000 0.892 24 N CB -0.317 38.142 38.487 -0.047 0.000 0.969 24 N HN 0.459 nan 8.380 nan 0.000 0.454 25 A N 0.563 123.370 122.820 -0.021 0.000 2.745 25 A HA -0.189 4.131 4.320 -0.000 0.000 0.296 25 A C -0.402 177.174 177.584 -0.012 0.000 1.500 25 A CA 0.566 52.601 52.037 -0.004 0.000 0.766 25 A CB -1.925 17.079 19.000 0.007 0.000 1.030 25 A HN 0.172 nan 8.150 nan 0.000 0.489 26 D N 1.357 121.745 120.400 -0.020 0.000 2.801 26 D HA 0.303 4.943 4.640 -0.000 0.000 0.232 26 D C 0.933 177.226 176.300 -0.012 0.000 1.128 26 D CA 1.313 55.302 54.000 -0.017 0.000 1.003 26 D CB -0.154 40.633 40.800 -0.022 0.000 1.110 26 D HN 0.849 nan 8.370 nan 0.000 0.477 27 T N -3.946 110.604 114.554 -0.008 0.000 2.907 27 T HA 0.347 4.697 4.350 -0.000 0.000 0.290 27 T C 1.344 176.042 174.700 -0.003 0.000 1.066 27 T CA -0.705 61.393 62.100 -0.003 0.000 1.012 27 T CB 1.667 70.536 68.868 0.001 0.000 1.184 27 T HN -0.061 nan 8.240 nan 0.000 0.522 28 S N 0.117 115.816 115.700 -0.002 0.000 2.489 28 S HA 0.259 4.728 4.470 -0.000 0.000 0.228 28 S C 0.863 175.462 174.600 -0.002 0.000 0.995 28 S CA 0.246 58.445 58.200 -0.002 0.000 0.934 28 S CB -0.668 62.531 63.200 -0.001 0.000 0.771 28 S HN 1.457 nan 8.310 nan 0.000 0.522 29 S N -0.713 114.986 115.700 -0.001 0.000 2.587 29 S HA 0.426 4.896 4.470 -0.000 0.000 0.269 29 S C 0.192 174.791 174.600 -0.002 0.000 1.154 29 S CA -0.566 57.633 58.200 -0.002 0.000 0.824 29 S CB 1.309 64.509 63.200 -0.000 0.000 1.118 29 S HN 0.104 nan 8.310 nan 0.000 0.462 30 E N 0.748 120.945 120.200 -0.005 0.000 2.085 30 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 30 E C 1.599 178.198 176.600 -0.001 0.000 0.994 30 E CA 1.637 58.032 56.400 -0.008 0.000 0.801 30 E CB -0.195 29.496 29.700 -0.015 0.000 0.743 30 E HN 0.783 nan 8.360 nan 0.000 0.453 31 E N 0.477 120.678 120.200 0.002 0.000 2.085 31 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 31 E C 2.041 178.651 176.600 0.015 0.000 0.994 31 E CA 1.523 57.928 56.400 0.009 0.000 0.801 31 E CB -0.062 29.643 29.700 0.008 0.000 0.743 31 E HN 0.339 nan 8.360 nan 0.000 0.453 32 E N -0.013 120.195 120.200 0.012 0.000 2.072 32 E HA -0.198 4.152 4.350 -0.000 0.000 0.191 32 E C 2.220 178.834 176.600 0.023 0.000 0.985 32 E CA 0.827 57.237 56.400 0.016 0.000 0.801 32 E CB -0.073 29.632 29.700 0.010 0.000 0.750 32 E HN 0.269 nan 8.360 nan 0.000 0.452 33 L N 0.539 121.774 121.223 0.019 0.000 2.046 33 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 33 L C 2.238 179.134 176.870 0.044 0.000 1.077 33 L CA 1.334 56.190 54.840 0.027 0.000 0.747 33 L CB -0.446 41.624 42.059 0.019 0.000 0.896 33 L HN 0.042 nan 8.230 nan 0.000 0.432 34 V N 0.210 120.145 119.914 0.036 0.000 2.343 34 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 34 V C 2.663 178.800 176.094 0.073 0.000 1.051 34 V CA 2.144 64.473 62.300 0.048 0.000 1.036 34 V CB -0.826 31.015 31.823 0.029 0.000 0.654 34 V HN 0.580 nan 8.190 nan 0.000 0.451 35 K N 0.016 120.455 120.400 0.064 0.000 2.063 35 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 35 K C 2.140 178.811 176.600 0.119 0.000 1.048 35 K CA 1.654 57.989 56.287 0.080 0.000 0.928 35 K CB -0.204 32.327 32.500 0.052 0.000 0.713 35 K HN 0.415 nan 8.250 nan 0.000 0.442 36 L N 0.685 121.968 121.223 0.101 0.000 2.056 36 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 36 L C 2.482 179.463 176.870 0.184 0.000 1.078 36 L CA 0.808 55.728 54.840 0.133 0.000 0.749 36 L CB -0.387 41.714 42.059 0.070 0.000 0.901 36 L HN 0.041 nan 8.230 nan 0.000 0.433 37 V N -0.430 119.566 119.914 0.137 0.000 2.343 37 V HA -0.290 3.830 4.120 -0.000 0.000 0.247 37 V C 2.584 178.829 176.094 0.253 0.000 1.051 37 V CA 2.346 64.744 62.300 0.165 0.000 1.036 37 V CB -0.786 31.127 31.823 0.149 0.000 0.654 37 V HN 0.479 nan 8.190 nan 0.000 0.451 38 T N -1.163 113.510 114.554 0.198 0.000 2.684 38 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 38 T C 1.866 176.699 174.700 0.222 0.000 1.036 38 T CA 1.987 64.198 62.100 0.185 0.000 1.148 38 T CB -0.483 68.471 68.868 0.143 0.000 0.863 38 T HN 0.639 nan 8.240 nan 0.000 0.436 39 H N -0.179 118.982 119.070 0.152 0.000 2.353 39 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 39 H C 2.259 177.700 175.328 0.188 0.000 1.090 39 H CA 1.670 57.811 56.048 0.155 0.000 1.327 39 H CB -0.352 29.505 29.762 0.158 0.000 1.383 39 H HN 0.430 nan 8.280 nan 0.000 0.508 40 F N 2.021 122.004 119.950 0.054 0.000 2.095 40 F HA -0.197 4.329 4.527 -0.000 0.000 0.298 40 F C 2.338 178.152 175.800 0.024 0.000 1.104 40 F CA 1.934 59.943 58.000 0.013 0.000 1.232 40 F CB -0.247 38.745 39.000 -0.013 0.000 0.987 40 F HN 0.193 nan 8.300 nan 0.000 0.475 41 E N 0.051 120.325 120.200 0.124 0.000 2.085 41 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 41 E C 2.096 178.628 176.600 -0.112 0.000 0.994 41 E CA 1.698 58.086 56.400 -0.020 0.000 0.801 41 E CB -0.293 29.476 29.700 0.115 0.000 0.743 41 E HN 0.617 nan 8.360 nan 0.000 0.453 42 E N -0.028 120.129 120.200 -0.070 0.000 2.106 42 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 42 E C 2.060 178.574 176.600 -0.144 0.000 0.984 42 E CA 0.874 57.229 56.400 -0.075 0.000 0.806 42 E CB 0.060 29.745 29.700 -0.024 0.000 0.750 42 E HN 0.196 nan 8.360 nan 0.000 0.458 43 M N 0.341 119.792 119.600 -0.249 0.000 2.099 43 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 43 M C 2.713 178.844 176.300 -0.283 0.000 1.067 43 M CA 1.821 56.962 55.300 -0.264 0.000 1.124 43 M CB -1.550 30.869 32.600 -0.302 0.000 1.353 43 M HN 0.209 nan 8.290 nan 0.000 0.410 44 T N -1.844 112.489 114.554 -0.368 0.000 2.867 44 T HA -0.111 4.239 4.350 -0.000 0.000 0.268 44 T C 0.829 175.447 174.700 -0.138 0.000 1.057 44 T CA 1.359 63.261 62.100 -0.330 0.000 1.136 44 T CB -0.348 68.228 68.868 -0.486 0.000 0.874 44 T HN 0.580 nan 8.240 nan 0.000 0.466 45 E N -0.521 119.599 120.200 -0.133 0.000 3.370 45 E HA -0.272 4.078 4.350 -0.000 0.000 0.291 45 E C 0.031 176.519 176.600 -0.186 0.000 0.916 45 E CA 0.729 57.099 56.400 -0.050 0.000 0.981 45 E CB -2.355 27.391 29.700 0.075 0.000 1.498 45 E HN 0.905 nan 8.360 nan 0.000 0.452 46 H N 1.069 119.829 119.070 -0.517 0.000 2.722 46 H HA 0.078 4.634 4.556 -0.000 0.000 0.328 46 H C -1.013 174.003 175.328 -0.520 0.000 1.067 46 H CA -1.234 54.225 56.048 -0.982 0.000 1.447 46 H CB 1.026 30.253 29.762 -0.893 0.000 1.469 46 H HN -0.155 nan 8.280 nan 0.000 0.544 47 P HA -0.138 nan 4.420 nan 0.000 0.221 47 P C 0.835 178.151 177.300 0.027 0.000 1.145 47 P CA 0.987 64.012 63.100 -0.125 0.000 0.795 47 P CB 0.390 32.013 31.700 -0.129 0.000 0.775 48 S N -1.027 114.795 115.700 0.204 0.000 2.522 48 S HA 0.218 4.688 4.470 -0.000 0.000 0.227 48 S C 1.530 176.163 174.600 0.055 0.000 0.986 48 S CA 0.605 58.860 58.200 0.092 0.000 0.929 48 S CB -0.757 62.445 63.200 0.003 0.000 0.769 48 S HN 0.471 nan 8.310 nan 0.000 0.529 49 G N 2.169 111.001 108.800 0.053 0.000 2.627 49 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.312 49 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.312 49 G C 1.102 176.110 174.900 0.180 0.000 1.299 49 G CA 0.867 46.025 45.100 0.098 0.000 0.989 49 G HN 0.890 nan 8.290 nan 0.000 0.547 50 S N 0.042 115.865 115.700 0.205 0.000 2.507 50 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 50 S C 1.534 176.268 174.600 0.223 0.000 0.988 50 S CA 1.901 60.245 58.200 0.239 0.000 0.944 50 S CB -0.082 63.290 63.200 0.286 0.000 0.762 50 S HN 0.552 nan 8.310 nan 0.000 0.526 51 D N 2.100 122.618 120.400 0.197 0.000 2.218 51 D HA 0.015 4.655 4.640 -0.000 0.000 0.204 51 D C 1.760 178.108 176.300 0.080 0.000 0.976 51 D CA 0.608 54.742 54.000 0.223 0.000 0.853 51 D CB -0.440 40.454 40.800 0.157 0.000 0.939 51 D HN 0.404 nan 8.370 nan 0.000 0.481 52 L N 0.067 121.290 121.223 -0.000 0.000 2.129 52 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 52 L C 2.183 178.967 176.870 -0.143 0.000 1.087 52 L CA 0.954 55.748 54.840 -0.076 0.000 0.757 52 L CB -0.288 41.762 42.059 -0.015 0.000 0.896 52 L HN 0.100 nan 8.230 nan 0.000 0.434 53 I N -2.611 117.800 120.570 -0.265 0.000 2.556 53 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 53 I C 1.780 177.549 176.117 -0.580 0.000 1.105 53 I CA 0.930 61.881 61.300 -0.581 0.000 1.436 53 I CB -0.044 37.337 38.000 -1.032 0.000 1.139 53 I HN 0.051 nan 8.210 nan 0.000 0.438 54 Y N -1.462 118.743 120.300 -0.159 0.000 2.481 54 Y HA 0.135 4.686 4.550 0.000 0.000 0.258 54 Y C 0.135 175.639 175.900 -0.660 0.000 1.103 54 Y CA 0.009 57.892 58.100 -0.362 0.000 1.287 54 Y CB 0.478 38.732 38.460 -0.343 0.000 1.108 54 Y HN 0.019 nan 8.280 nan 0.000 0.529 55 Y N 0.740 121.080 120.300 0.068 0.000 2.477 55 Y HA 0.331 4.881 4.550 0.001 0.000 0.340 55 Y C -2.621 173.280 175.900 0.002 0.000 0.987 55 Y CA -3.012 55.111 58.100 0.038 0.000 1.127 55 Y CB 0.139 38.626 38.460 0.046 0.000 1.139 55 Y HN -0.111 nan 8.280 nan 0.000 0.637 56 P HA 0.190 nan 4.420 nan 0.000 0.271 56 P C 0.107 177.429 177.300 0.036 0.000 1.218 56 P CA -0.167 62.940 63.100 0.011 0.000 0.780 56 P CB 0.800 32.479 31.700 -0.034 0.000 0.901 57 K N 1.946 122.364 120.400 0.031 0.000 2.436 57 K HA 0.005 4.325 4.320 -0.000 0.000 0.275 57 K C 0.525 177.144 176.600 0.031 0.000 0.999 57 K CA -0.245 56.066 56.287 0.039 0.000 0.980 57 K CB -0.535 31.990 32.500 0.042 0.000 0.919 57 K HN 0.731 nan 8.250 nan 0.000 0.484 58 E N 0.661 120.881 120.200 0.033 0.000 2.529 58 E HA 0.193 4.543 4.350 -0.000 0.000 0.259 58 E C 1.161 177.776 176.600 0.024 0.000 0.966 58 E CA 1.296 57.711 56.400 0.025 0.000 0.937 58 E CB -0.142 29.574 29.700 0.026 0.000 0.923 58 E HN 1.100 nan 8.360 nan 0.000 0.468 59 G N 3.891 112.702 108.800 0.018 0.000 2.225 59 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.254 59 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.254 59 G C -0.216 174.695 174.900 0.019 0.000 0.988 59 G CA 0.237 45.349 45.100 0.019 0.000 0.625 59 G HN 0.661 nan 8.290 nan 0.000 0.527 60 D N 1.072 121.482 120.400 0.017 0.000 2.302 60 D HA 0.459 5.099 4.640 -0.000 0.000 0.248 60 D C -0.108 176.193 176.300 0.002 0.000 1.094 60 D CA -0.227 53.782 54.000 0.015 0.000 0.897 60 D CB 1.237 42.044 40.800 0.011 0.000 1.200 60 D HN 0.171 nan 8.370 nan 0.000 0.429 61 D N 0.986 121.389 120.400 0.005 0.000 2.336 61 D HA 0.008 4.648 4.640 -0.000 0.000 0.249 61 D C 0.086 176.372 176.300 -0.023 0.000 1.213 61 D CA -0.419 53.577 54.000 -0.006 0.000 0.870 61 D CB 0.577 41.380 40.800 0.006 0.000 1.076 61 D HN 0.244 nan 8.370 nan 0.000 0.483 62 D N 1.278 121.652 120.400 -0.043 0.000 2.358 62 D HA -0.023 4.617 4.640 -0.000 0.000 0.224 62 D C 0.300 176.543 176.300 -0.095 0.000 1.123 62 D CA -0.399 53.554 54.000 -0.078 0.000 0.833 62 D CB -0.432 40.309 40.800 -0.099 0.000 0.946 62 D HN 0.190 nan 8.370 nan 0.000 0.505 63 S N -0.220 115.441 115.700 -0.066 0.000 2.600 63 S HA 0.231 4.701 4.470 -0.000 0.000 0.265 63 S C -1.527 173.027 174.600 -0.076 0.000 1.325 63 S CA -0.843 57.315 58.200 -0.069 0.000 1.002 63 S CB 1.445 64.618 63.200 -0.044 0.000 0.921 63 S HN -0.210 nan 8.310 nan 0.000 0.554 64 P HA -0.138 nan 4.420 nan 0.000 0.216 64 P C 1.858 179.136 177.300 -0.037 0.000 1.153 64 P CA 1.948 64.994 63.100 -0.090 0.000 0.858 64 P CB -0.239 31.404 31.700 -0.095 0.000 0.789 65 S N -1.345 114.344 115.700 -0.020 0.000 2.406 65 S HA -0.030 4.440 4.470 -0.000 0.000 0.228 65 S C 2.293 176.914 174.600 0.036 0.000 1.020 65 S CA 1.173 59.381 58.200 0.012 0.000 0.965 65 S CB -1.817 61.386 63.200 0.006 0.000 0.798 65 S HN 0.185 nan 8.310 nan 0.000 0.488 66 G N 2.134 110.944 108.800 0.016 0.000 2.421 66 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.216 66 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.216 66 G C 1.405 176.335 174.900 0.050 0.000 1.171 66 G CA 1.011 46.127 45.100 0.026 0.000 0.775 66 G HN 0.570 nan 8.290 nan 0.000 0.543 67 I N 0.307 120.898 120.570 0.035 0.000 2.252 67 I HA -0.129 4.041 4.170 -0.000 0.000 0.245 67 I C 2.767 179.007 176.117 0.205 0.000 1.102 67 I CA 0.318 61.667 61.300 0.082 0.000 1.385 67 I CB -0.231 37.776 38.000 0.012 0.000 1.064 67 I HN 0.015 nan 8.210 nan 0.000 0.414 68 V N 1.230 121.271 119.914 0.213 0.000 2.332 68 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 68 V C 2.295 178.568 176.094 0.299 0.000 1.055 68 V CA 2.383 64.890 62.300 0.344 0.000 1.038 68 V CB -0.934 31.045 31.823 0.259 0.000 0.651 68 V HN 0.576 nan 8.190 nan 0.000 0.450 69 N N -0.315 118.501 118.700 0.193 0.000 2.142 69 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 69 N C 1.812 177.424 175.510 0.169 0.000 1.023 69 N CA 1.919 55.069 53.050 0.167 0.000 0.852 69 N CB 0.005 38.559 38.487 0.111 0.000 0.998 69 N HN 0.474 nan 8.380 nan 0.000 0.424 70 T N 0.775 115.422 114.554 0.155 0.000 2.720 70 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 70 T C 2.025 176.859 174.700 0.223 0.000 1.037 70 T CA 1.088 63.283 62.100 0.158 0.000 1.144 70 T CB -0.222 68.703 68.868 0.096 0.000 0.864 70 T HN 0.045 nan 8.240 nan 0.000 0.444 71 V N 1.379 121.428 119.914 0.224 0.000 2.295 71 V HA -0.170 3.950 4.120 -0.000 0.000 0.246 71 V C 2.492 178.703 176.094 0.195 0.000 1.049 71 V CA 1.730 64.167 62.300 0.227 0.000 1.024 71 V CB -0.502 31.453 31.823 0.220 0.000 0.648 71 V HN 0.443 nan 8.190 nan 0.000 0.447 72 K N -0.352 120.158 120.400 0.183 0.000 2.026 72 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 72 K C 2.249 178.896 176.600 0.078 0.000 1.048 72 K CA 1.775 58.123 56.287 0.101 0.000 0.929 72 K CB -0.110 32.533 32.500 0.238 0.000 0.713 72 K HN 0.537 nan 8.250 nan 0.000 0.439 73 Q N -0.920 118.960 119.800 0.133 0.000 2.079 73 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 73 Q C 1.822 177.886 176.000 0.108 0.000 0.974 73 Q CA 1.612 57.477 55.803 0.102 0.000 0.840 73 Q CB -0.225 28.581 28.738 0.114 0.000 0.898 73 Q HN 0.463 nan 8.270 nan 0.000 0.430 74 W N 1.849 123.167 121.300 0.030 0.000 2.355 74 W HA -0.162 4.498 4.660 -0.000 0.000 0.309 74 W C 1.987 178.477 176.519 -0.049 0.000 1.206 74 W CA 1.446 58.801 57.345 0.016 0.000 1.284 74 W CB 0.040 29.569 29.460 0.115 0.000 1.145 74 W HN -0.075 nan 8.180 nan 0.000 0.502 75 R N -0.030 120.507 120.500 0.060 0.000 2.081 75 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 75 R C 2.417 178.545 176.300 -0.288 0.000 1.131 75 R CA 1.577 57.555 56.100 -0.203 0.000 0.960 75 R CB -1.045 29.183 30.300 -0.120 0.000 0.856 75 R HN 0.258 nan 8.270 nan 0.000 0.436 76 A N 1.488 124.200 122.820 -0.181 0.000 1.877 76 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 76 A C 2.409 179.872 177.584 -0.201 0.000 1.186 76 A CA 1.746 53.688 52.037 -0.158 0.000 0.620 76 A CB -0.783 18.166 19.000 -0.084 0.000 0.822 76 A HN 0.397 nan 8.150 nan 0.000 0.443 77 A N -0.452 122.230 122.820 -0.229 0.000 2.024 77 A HA -0.151 4.168 4.320 -0.000 0.000 0.220 77 A C 1.622 178.999 177.584 -0.344 0.000 1.164 77 A CA 1.553 53.442 52.037 -0.246 0.000 0.643 77 A CB -0.443 18.426 19.000 -0.219 0.000 0.806 77 A HN 0.585 nan 8.150 nan 0.000 0.451 78 N N -1.011 117.377 118.700 -0.519 0.000 2.238 78 N HA 0.195 4.935 4.740 -0.000 0.000 0.222 78 N C 0.850 176.138 175.510 -0.369 0.000 1.133 78 N CA 0.710 53.430 53.050 -0.549 0.000 0.854 78 N CB 0.578 38.461 38.487 -1.007 0.000 1.041 78 N HN 0.547 nan 8.380 nan 0.000 0.510 79 G N 1.607 110.241 108.800 -0.276 0.000 2.225 79 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.267 79 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.267 79 G C 0.049 174.839 174.900 -0.182 0.000 1.024 79 G CA 0.514 45.499 45.100 -0.192 0.000 0.784 79 G HN 0.305 nan 8.290 nan 0.000 0.507 80 K N 0.378 120.644 120.400 -0.224 0.000 2.106 80 K HA 0.582 4.902 4.320 -0.000 0.000 0.246 80 K C 1.110 177.611 176.600 -0.166 0.000 0.987 80 K CA -0.015 56.162 56.287 -0.184 0.000 0.904 80 K CB 1.018 33.399 32.500 -0.199 0.000 1.071 80 K HN 0.386 nan 8.250 nan 0.000 0.453 81 S N -0.113 115.501 115.700 -0.145 0.000 2.573 81 S HA 0.259 4.729 4.470 -0.000 0.000 0.277 81 S C 0.501 174.969 174.600 -0.220 0.000 1.346 81 S CA -0.687 57.428 58.200 -0.143 0.000 1.034 81 S CB 1.020 64.156 63.200 -0.108 0.000 0.879 81 S HN 0.710 nan 8.310 nan 0.000 0.528 82 G N 0.136 108.808 108.800 -0.214 0.000 2.828 82 G HA2 0.616 4.576 3.960 -0.000 0.000 0.244 82 G HA3 0.616 4.576 3.960 -0.000 0.000 0.244 82 G C -0.704 173.998 174.900 -0.330 0.000 1.365 82 G CA -1.343 43.548 45.100 -0.348 0.000 1.041 82 G HN 0.623 nan 8.290 nan 0.000 0.560 83 F N 0.290 120.212 119.950 -0.046 0.000 2.450 83 F HA 0.274 4.801 4.527 -0.000 0.000 0.339 83 F C 1.240 177.049 175.800 0.014 0.000 1.146 83 F CA -0.243 57.749 58.000 -0.014 0.000 1.267 83 F CB 0.840 39.844 39.000 0.007 0.000 1.178 83 F HN 0.183 nan 8.300 nan 0.000 0.585 84 K N 3.041 123.599 120.400 0.262 0.000 2.484 84 K HA 0.021 4.341 4.320 -0.000 0.000 0.280 84 K C -0.353 176.332 176.600 0.142 0.000 1.013 84 K CA 0.275 56.654 56.287 0.154 0.000 1.029 84 K CB 0.227 32.805 32.500 0.130 0.000 0.902 84 K HN 0.767 nan 8.250 nan 0.000 0.481 85 Q N 0.000 119.856 119.800 0.093 0.000 2.315 85 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 85 Q CA 0.000 55.847 55.803 0.074 0.000 1.022 85 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481