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 1xk4_1_H DATA FIRST_RESID 4 DATA SEQUENCE KMSQLERNIE TIINTFHQYS VKLGHPDTLN QGEFKELVRK DLQNFLKKEN DATA SEQUENCE KNEKVIEHIM EDLDTNADKQ LSFEEFIMLM ARLTWASHE 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.603 176.600 0.006 0.000 0.988 4 K CA 0.000 56.290 56.287 0.005 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 M N 3.518 123.121 119.600 0.006 0.000 2.284 5 M HA -0.021 4.459 4.480 0.000 0.000 0.351 5 M C 0.687 176.994 176.300 0.011 0.000 1.443 5 M CA 0.397 55.702 55.300 0.008 0.000 1.031 5 M CB 0.583 33.189 32.600 0.009 0.000 1.893 5 M HN 0.238 nan 8.290 nan 0.000 0.456 6 S N 2.853 118.561 115.700 0.013 0.000 2.589 6 S HA 0.009 4.479 4.470 0.000 0.000 0.265 6 S C 0.768 175.380 174.600 0.020 0.000 1.342 6 S CA -0.440 57.769 58.200 0.016 0.000 1.005 6 S CB 1.133 64.342 63.200 0.016 0.000 0.909 6 S HN 0.872 nan 8.310 nan 0.000 0.555 7 Q N -0.314 119.499 119.800 0.022 0.000 2.061 7 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 7 Q C 1.915 177.935 176.000 0.033 0.000 0.984 7 Q CA 1.584 57.403 55.803 0.027 0.000 0.846 7 Q CB -0.332 28.422 28.738 0.027 0.000 0.902 7 Q HN 0.777 nan 8.270 nan 0.000 0.421 8 L N 1.203 122.446 121.223 0.032 0.000 2.046 8 L HA -0.167 4.173 4.340 0.000 0.000 0.208 8 L C 1.791 178.685 176.870 0.040 0.000 1.077 8 L CA 1.942 56.805 54.840 0.038 0.000 0.747 8 L CB -0.363 41.716 42.059 0.034 0.000 0.896 8 L HN 0.254 nan 8.230 nan 0.000 0.432 9 E N -0.941 119.278 120.200 0.032 0.000 2.110 9 E HA -0.212 4.138 4.350 0.000 0.000 0.193 9 E C 2.299 178.919 176.600 0.033 0.000 0.988 9 E CA 1.004 57.421 56.400 0.029 0.000 0.804 9 E CB -0.119 29.592 29.700 0.018 0.000 0.745 9 E HN 0.468 nan 8.360 nan 0.000 0.458 10 R N 0.587 121.107 120.500 0.034 0.000 2.075 10 R HA -0.060 4.280 4.340 0.000 0.000 0.232 10 R C 2.016 178.346 176.300 0.051 0.000 1.126 10 R CA 1.035 57.157 56.100 0.036 0.000 0.963 10 R CB -0.109 30.210 30.300 0.032 0.000 0.858 10 R HN 0.153 nan 8.270 nan 0.000 0.435 11 N N 0.886 119.620 118.700 0.057 0.000 2.120 11 N HA -0.129 4.611 4.740 0.000 0.000 0.188 11 N C 1.888 177.455 175.510 0.096 0.000 1.024 11 N CA 1.190 54.284 53.050 0.073 0.000 0.852 11 N CB -0.202 38.327 38.487 0.071 0.000 1.003 11 N HN 0.200 nan 8.380 nan 0.000 0.424 12 I N 1.450 122.074 120.570 0.091 0.000 2.179 12 I HA -0.242 3.928 4.170 0.000 0.000 0.242 12 I C 2.475 178.659 176.117 0.111 0.000 1.088 12 I CA 1.058 62.428 61.300 0.116 0.000 1.357 12 I CB -0.249 37.806 38.000 0.091 0.000 1.051 12 I HN 0.223 nan 8.210 nan 0.000 0.409 13 E N 0.554 120.795 120.200 0.068 0.000 2.114 13 E HA -0.275 4.075 4.350 0.000 0.000 0.199 13 E C 2.037 178.690 176.600 0.087 0.000 1.008 13 E CA 2.198 58.630 56.400 0.053 0.000 0.810 13 E CB 0.006 29.724 29.700 0.031 0.000 0.739 13 E HN 0.418 nan 8.360 nan 0.000 0.456 14 T N 1.066 115.680 114.554 0.100 0.000 2.708 14 T HA -0.145 4.205 4.350 0.000 0.000 0.266 14 T C 1.886 176.697 174.700 0.186 0.000 1.037 14 T CA 1.511 63.682 62.100 0.119 0.000 1.146 14 T CB -0.225 68.703 68.868 0.099 0.000 0.865 14 T HN 0.210 nan 8.240 nan 0.000 0.435 15 I N 0.535 121.243 120.570 0.230 0.000 2.163 15 I HA -0.174 3.997 4.170 0.000 0.000 0.243 15 I C 2.269 178.666 176.117 0.467 0.000 1.085 15 I CA 1.472 62.992 61.300 0.366 0.000 1.347 15 I CB -0.447 37.780 38.000 0.378 0.000 1.044 15 I HN 0.216 nan 8.210 nan 0.000 0.408 16 I N 0.782 121.553 120.570 0.334 0.000 2.252 16 I HA -0.270 3.900 4.170 0.000 0.000 0.245 16 I C 2.103 178.373 176.117 0.254 0.000 1.102 16 I CA 1.290 62.718 61.300 0.214 0.000 1.385 16 I CB -0.441 37.524 38.000 -0.058 0.000 1.064 16 I HN 0.297 nan 8.210 nan 0.000 0.414 17 N N 0.129 118.943 118.700 0.190 0.000 2.270 17 N HA -0.102 4.638 4.740 0.000 0.000 0.181 17 N C 1.802 177.452 175.510 0.233 0.000 1.016 17 N CA 1.364 54.522 53.050 0.181 0.000 0.870 17 N CB -0.517 38.031 38.487 0.102 0.000 0.979 17 N HN 0.281 nan 8.380 nan 0.000 0.431 18 T N 0.860 115.571 114.554 0.262 0.000 2.674 18 T HA -0.096 4.254 4.350 0.000 0.000 0.265 18 T C 1.635 176.532 174.700 0.330 0.000 1.039 18 T CA 0.736 63.008 62.100 0.288 0.000 1.150 18 T CB -0.512 68.537 68.868 0.302 0.000 0.864 18 T HN 0.213 nan 8.240 nan 0.000 0.427 19 F N 1.583 121.628 119.950 0.159 0.000 2.065 19 F HA -0.244 4.283 4.527 0.000 0.000 0.298 19 F C 2.410 178.264 175.800 0.090 0.000 1.112 19 F CA 2.183 60.173 58.000 -0.016 0.000 1.212 19 F CB -0.534 38.489 39.000 0.038 0.000 0.975 19 F HN 0.296 nan 8.300 nan 0.000 0.476 20 H N -0.333 118.864 119.070 0.210 0.000 2.353 20 H HA -0.185 4.371 4.556 0.000 0.000 0.300 20 H C 2.291 177.585 175.328 -0.056 0.000 1.090 20 H CA 2.044 58.132 56.048 0.066 0.000 1.327 20 H CB -0.454 29.377 29.762 0.114 0.000 1.383 20 H HN 0.372 nan 8.280 nan 0.000 0.508 21 Q N -0.144 119.614 119.800 -0.070 0.000 2.173 21 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 21 Q C 1.428 177.147 176.000 -0.469 0.000 0.989 21 Q CA 2.219 57.858 55.803 -0.272 0.000 0.872 21 Q CB -0.532 28.033 28.738 -0.287 0.000 0.909 21 Q HN 0.719 nan 8.270 nan 0.000 0.420 22 Y N -0.689 119.476 120.300 -0.226 0.000 2.343 22 Y HA 0.076 4.626 4.550 0.000 0.000 0.294 22 Y C 2.666 178.379 175.900 -0.313 0.000 1.122 22 Y CA 0.836 58.794 58.100 -0.237 0.000 1.173 22 Y CB -0.448 37.887 38.460 -0.210 0.000 1.077 22 Y HN 0.297 nan 8.280 nan 0.000 0.542 23 S N -0.627 114.877 115.700 -0.326 0.000 2.399 23 S HA -0.164 4.306 4.470 0.000 0.000 0.231 23 S C 1.975 176.426 174.600 -0.247 0.000 1.022 23 S CA 1.241 59.215 58.200 -0.377 0.000 0.983 23 S CB -0.994 61.820 63.200 -0.643 0.000 0.803 23 S HN 0.249 nan 8.310 nan 0.000 0.480 24 V N 1.383 121.091 119.914 -0.343 0.000 3.380 24 V HA 0.102 4.222 4.120 0.000 0.000 0.268 24 V C 2.076 178.064 176.094 -0.177 0.000 1.168 24 V CA 1.118 63.249 62.300 -0.281 0.000 1.156 24 V CB -0.622 30.909 31.823 -0.487 0.000 0.785 24 V HN 0.488 nan 8.190 nan 0.000 0.487 25 K N -0.408 119.895 120.400 -0.162 0.000 2.148 25 K HA 0.052 4.372 4.320 0.000 0.000 0.204 25 K C 0.108 176.664 176.600 -0.074 0.000 1.050 25 K CA 0.773 56.994 56.287 -0.111 0.000 0.942 25 K CB 0.176 32.621 32.500 -0.092 0.000 0.724 25 K HN 0.315 nan 8.250 nan 0.000 0.446 26 L N -2.011 119.172 121.223 -0.067 0.000 2.710 26 L HA 0.377 4.717 4.340 0.000 0.000 0.260 26 L C -0.215 176.625 176.870 -0.051 0.000 0.993 26 L CA 0.473 55.282 54.840 -0.051 0.000 0.877 26 L CB 1.547 43.586 42.059 -0.033 0.000 1.461 26 L HN 0.309 nan 8.230 nan 0.000 0.413 27 G N 1.091 109.849 108.800 -0.070 0.000 2.552 27 G HA2 -0.211 3.749 3.960 0.000 0.000 0.265 27 G HA3 -0.211 3.749 3.960 0.000 0.000 0.265 27 G C -0.340 174.471 174.900 -0.149 0.000 1.234 27 G CA 0.159 45.195 45.100 -0.107 0.000 0.944 27 G HN 0.987 nan 8.290 nan 0.000 0.568 28 H N 2.519 121.588 119.070 -0.002 0.000 3.046 28 H HA 0.158 4.714 4.556 0.000 0.000 0.303 28 H C -1.029 174.299 175.328 -0.001 0.000 1.002 28 H CA -0.108 55.946 56.048 0.010 0.000 1.460 28 H CB 1.090 30.868 29.762 0.027 0.000 1.493 28 H HN 0.291 nan 8.280 nan 0.000 0.559 29 P HA -0.105 nan 4.420 nan 0.000 0.226 29 P C 0.771 178.112 177.300 0.068 0.000 1.153 29 P CA 1.128 64.250 63.100 0.037 0.000 0.777 29 P CB 0.467 32.195 31.700 0.046 0.000 0.794 30 D N -0.619 119.872 120.400 0.152 0.000 2.501 30 D HA 0.068 4.708 4.640 0.000 0.000 0.224 30 D C -0.110 176.388 176.300 0.329 0.000 1.202 30 D CA 0.049 54.206 54.000 0.263 0.000 0.829 30 D CB 0.245 41.190 40.800 0.242 0.000 1.023 30 D HN 0.094 nan 8.370 nan 0.000 0.499 31 T N -2.453 112.205 114.554 0.173 0.000 2.906 31 T HA 0.601 4.951 4.350 0.000 0.000 0.295 31 T C -0.312 174.349 174.700 -0.064 0.000 1.075 31 T CA -0.911 61.284 62.100 0.158 0.000 1.005 31 T CB 1.415 70.365 68.868 0.137 0.000 1.136 31 T HN -0.057 nan 8.240 nan 0.000 0.498 32 L N 3.414 124.581 121.223 -0.093 0.000 2.275 32 L HA 0.448 4.788 4.340 0.000 0.000 0.288 32 L C 0.522 177.397 176.870 0.008 0.000 1.046 32 L CA -1.034 53.741 54.840 -0.108 0.000 0.805 32 L CB 0.807 42.817 42.059 -0.082 0.000 1.193 32 L HN 0.821 nan 8.230 nan 0.000 0.426 33 N N 1.798 120.512 118.700 0.022 0.000 2.418 33 N HA 0.038 4.778 4.740 0.000 0.000 0.283 33 N C 0.533 176.085 175.510 0.070 0.000 1.267 33 N CA -0.564 52.513 53.050 0.044 0.000 0.975 33 N CB 0.410 38.924 38.487 0.045 0.000 1.167 33 N HN 0.591 nan 8.380 nan 0.000 0.581 34 Q N -0.936 118.905 119.800 0.067 0.000 2.050 34 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 34 Q C 1.702 177.776 176.000 0.124 0.000 0.980 34 Q CA 2.083 57.948 55.803 0.103 0.000 0.840 34 Q CB -0.816 27.965 28.738 0.073 0.000 0.898 34 Q HN 0.848 nan 8.270 nan 0.000 0.424 35 G N 0.100 108.946 108.800 0.076 0.000 2.408 35 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 35 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 35 G C 1.025 175.953 174.900 0.047 0.000 1.150 35 G CA 0.795 45.928 45.100 0.056 0.000 0.776 35 G HN 0.439 nan 8.290 nan 0.000 0.542 36 E N -0.527 119.706 120.200 0.055 0.000 2.072 36 E HA -0.055 4.295 4.350 0.000 0.000 0.191 36 E C 2.011 178.584 176.600 -0.044 0.000 0.985 36 E CA 0.618 57.041 56.400 0.038 0.000 0.801 36 E CB -0.210 29.507 29.700 0.029 0.000 0.750 36 E HN 0.430 nan 8.360 nan 0.000 0.452 37 F N 2.168 122.054 119.950 -0.107 0.000 2.134 37 F HA -0.155 4.372 4.527 0.000 0.000 0.299 37 F C 1.839 177.577 175.800 -0.103 0.000 1.097 37 F CA 1.468 59.411 58.000 -0.095 0.000 1.264 37 F CB 0.040 39.036 39.000 -0.007 0.000 1.001 37 F HN -0.208 nan 8.300 nan 0.000 0.479 38 K N 0.050 120.408 120.400 -0.069 0.000 2.044 38 K HA -0.262 4.058 4.320 0.000 0.000 0.210 38 K C 2.142 178.601 176.600 -0.234 0.000 1.049 38 K CA 2.055 58.252 56.287 -0.149 0.000 0.927 38 K CB -0.384 32.111 32.500 -0.008 0.000 0.713 38 K HN 0.396 nan 8.250 nan 0.000 0.443 39 E N 0.946 121.015 120.200 -0.217 0.000 2.047 39 E HA -0.156 4.194 4.350 0.000 0.000 0.191 39 E C 2.072 178.367 176.600 -0.508 0.000 0.987 39 E CA 0.661 56.930 56.400 -0.218 0.000 0.799 39 E CB 0.003 29.686 29.700 -0.028 0.000 0.752 39 E HN 0.213 nan 8.360 nan 0.000 0.449 40 L N 0.312 120.957 121.223 -0.963 0.000 2.012 40 L HA -0.201 4.139 4.340 0.000 0.000 0.210 40 L C 2.273 178.850 176.870 -0.489 0.000 1.073 40 L CA 1.153 55.365 54.840 -1.046 0.000 0.748 40 L CB -0.174 41.320 42.059 -0.941 0.000 0.891 40 L HN 0.055 nan 8.230 nan 0.000 0.431 41 V N 0.099 119.706 119.914 -0.511 0.000 2.295 41 V HA -0.312 3.808 4.120 0.000 0.000 0.246 41 V C 2.710 178.671 176.094 -0.221 0.000 1.049 41 V CA 2.266 64.340 62.300 -0.378 0.000 1.024 41 V CB -0.817 30.690 31.823 -0.527 0.000 0.648 41 V HN 0.521 nan 8.190 nan 0.000 0.447 42 R N -0.033 120.346 120.500 -0.202 0.000 2.081 42 R HA -0.166 4.174 4.340 0.000 0.000 0.235 42 R C 2.324 178.577 176.300 -0.079 0.000 1.131 42 R CA 1.650 57.683 56.100 -0.111 0.000 0.960 42 R CB -0.045 30.203 30.300 -0.086 0.000 0.856 42 R HN 0.478 nan 8.270 nan 0.000 0.436 43 K N -0.663 119.685 120.400 -0.087 0.000 2.121 43 K HA 0.017 4.337 4.320 0.000 0.000 0.203 43 K C 1.377 177.960 176.600 -0.030 0.000 1.041 43 K CA 0.953 57.226 56.287 -0.024 0.000 0.969 43 K CB 0.208 32.740 32.500 0.055 0.000 0.799 43 K HN 0.215 nan 8.250 nan 0.000 0.456 44 D N 0.618 120.988 120.400 -0.051 0.000 2.348 44 D HA 0.025 4.665 4.640 0.000 0.000 0.211 44 D C 0.875 177.119 176.300 -0.092 0.000 0.998 44 D CA 0.717 54.696 54.000 -0.035 0.000 0.873 44 D CB 0.546 41.365 40.800 0.031 0.000 0.925 44 D HN 0.106 nan 8.370 nan 0.000 0.524 45 L N 1.441 122.605 121.223 -0.099 0.000 3.255 45 L HA 0.152 4.492 4.340 0.000 0.000 0.293 45 L C 1.831 178.670 176.870 -0.052 0.000 1.302 45 L CA -0.166 54.616 54.840 -0.097 0.000 0.977 45 L CB 0.542 42.575 42.059 -0.043 0.000 1.390 45 L HN -0.156 nan 8.230 nan 0.000 0.588 46 Q N -0.957 118.807 119.800 -0.060 0.000 2.291 46 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 46 Q C 0.940 176.945 176.000 0.008 0.000 0.976 46 Q CA 1.307 57.094 55.803 -0.026 0.000 0.875 46 Q CB -0.012 28.711 28.738 -0.025 0.000 0.927 46 Q HN 0.542 nan 8.270 nan 0.000 0.450 47 N N 0.321 119.027 118.700 0.010 0.000 2.258 47 N HA 0.046 4.786 4.740 0.000 0.000 0.183 47 N C 1.675 177.329 175.510 0.241 0.000 1.029 47 N CA 0.805 53.912 53.050 0.096 0.000 0.857 47 N CB -0.259 38.281 38.487 0.089 0.000 1.008 47 N HN 0.267 nan 8.380 nan 0.000 0.433 48 F N 0.992 120.940 119.950 -0.004 0.000 2.293 48 F HA 0.044 4.571 4.527 0.000 0.000 0.300 48 F C 1.234 177.032 175.800 -0.004 0.000 1.086 48 F CA 0.443 58.442 58.000 -0.003 0.000 1.375 48 F CB 0.290 39.290 39.000 -0.000 0.000 1.045 48 F HN -0.104 nan 8.300 nan 0.000 0.516 49 L N 0.000 121.330 121.223 0.177 0.000 3.209 49 L HA 0.126 4.466 4.340 0.000 0.000 0.279 49 L C 1.480 178.384 176.870 0.056 0.000 1.301 49 L CA -0.127 54.768 54.840 0.091 0.000 1.004 49 L CB 0.317 42.411 42.059 0.059 0.000 1.402 49 L HN -0.049 nan 8.230 nan 0.000 0.577 50 K N 1.118 121.556 120.400 0.064 0.000 2.032 50 K HA -0.233 4.087 4.320 0.000 0.000 0.209 50 K C 2.042 178.661 176.600 0.031 0.000 1.048 50 K CA 1.669 57.981 56.287 0.042 0.000 0.927 50 K CB 0.212 32.740 32.500 0.047 0.000 0.712 50 K HN 0.248 nan 8.250 nan 0.000 0.441 51 K N 0.542 120.962 120.400 0.033 0.000 2.025 51 K HA -0.184 4.136 4.320 0.000 0.000 0.207 51 K C 1.824 178.441 176.600 0.029 0.000 1.049 51 K CA 1.971 58.274 56.287 0.027 0.000 0.933 51 K CB 0.017 32.532 32.500 0.025 0.000 0.714 51 K HN 0.098 nan 8.250 nan 0.000 0.438 52 E N 0.767 120.988 120.200 0.036 0.000 2.153 52 E HA -0.128 4.222 4.350 0.000 0.000 0.194 52 E C 1.685 178.305 176.600 0.032 0.000 0.988 52 E CA 0.932 57.357 56.400 0.042 0.000 0.811 52 E CB -0.121 29.611 29.700 0.054 0.000 0.746 52 E HN 0.296 nan 8.360 nan 0.000 0.466 53 N N 0.518 119.229 118.700 0.019 0.000 2.443 53 N HA -0.111 4.629 4.740 0.000 0.000 0.184 53 N C 0.938 176.453 175.510 0.008 0.000 1.037 53 N CA 0.726 53.778 53.050 0.004 0.000 0.896 53 N CB 0.086 38.569 38.487 -0.007 0.000 0.959 53 N HN 0.199 nan 8.380 nan 0.000 0.442 54 K N -0.078 120.331 120.400 0.015 0.000 2.432 54 K HA 0.016 4.336 4.320 0.000 0.000 0.196 54 K C 0.203 176.813 176.600 0.016 0.000 1.038 54 K CA 0.226 56.521 56.287 0.014 0.000 0.986 54 K CB 0.184 32.693 32.500 0.014 0.000 0.782 54 K HN -0.009 nan 8.250 nan 0.000 0.485 55 N N 1.015 119.728 118.700 0.022 0.000 2.540 55 N HA 0.000 4.740 4.740 0.000 0.000 0.275 55 N C -0.016 175.516 175.510 0.036 0.000 1.053 55 N CA -0.117 52.949 53.050 0.026 0.000 0.876 55 N CB 1.482 39.985 38.487 0.028 0.000 1.284 55 N HN -0.003 nan 8.380 nan 0.000 0.518 56 E N 2.668 122.887 120.200 0.032 0.000 2.130 56 E HA -0.199 4.151 4.350 0.000 0.000 0.196 56 E C 0.684 177.320 176.600 0.060 0.000 0.998 56 E CA 1.485 57.910 56.400 0.041 0.000 0.806 56 E CB 0.328 30.048 29.700 0.033 0.000 0.738 56 E HN 0.522 nan 8.360 nan 0.000 0.459 57 K N -0.310 120.122 120.400 0.052 0.000 2.211 57 K HA -0.072 4.248 4.320 0.000 0.000 0.203 57 K C 2.038 178.693 176.600 0.091 0.000 1.050 57 K CA 0.969 57.293 56.287 0.061 0.000 0.945 57 K CB 0.184 32.704 32.500 0.034 0.000 0.732 57 K HN 0.044 nan 8.250 nan 0.000 0.451 58 V N 1.697 121.663 119.914 0.086 0.000 2.358 58 V HA -0.227 3.893 4.120 0.000 0.000 0.246 58 V C 2.114 178.303 176.094 0.158 0.000 1.047 58 V CA 1.301 63.673 62.300 0.120 0.000 1.035 58 V CB -0.321 31.555 31.823 0.088 0.000 0.658 58 V HN 0.249 nan 8.190 nan 0.000 0.452 59 I N 0.213 120.864 120.570 0.134 0.000 2.226 59 I HA -0.211 3.959 4.170 0.000 0.000 0.245 59 I C 2.490 178.755 176.117 0.246 0.000 1.100 59 I CA 1.492 62.901 61.300 0.183 0.000 1.374 59 I CB -1.361 36.711 38.000 0.119 0.000 1.057 59 I HN 0.468 nan 8.210 nan 0.000 0.413 60 E N -0.339 119.970 120.200 0.181 0.000 2.085 60 E HA -0.292 4.058 4.350 0.000 0.000 0.194 60 E C 2.184 178.871 176.600 0.145 0.000 0.994 60 E CA 1.511 58.002 56.400 0.152 0.000 0.801 60 E CB -0.315 29.453 29.700 0.113 0.000 0.743 60 E HN 0.531 nan 8.360 nan 0.000 0.453 61 H N 0.764 119.868 119.070 0.058 0.000 2.353 61 H HA -0.050 4.506 4.556 0.000 0.000 0.300 61 H C 1.901 177.248 175.328 0.032 0.000 1.090 61 H CA 1.476 57.545 56.048 0.035 0.000 1.327 61 H CB -0.161 29.620 29.762 0.032 0.000 1.383 61 H HN 0.077 nan 8.280 nan 0.000 0.508 62 I N -0.293 120.275 120.570 -0.003 0.000 2.208 62 I HA -0.320 3.850 4.170 0.000 0.000 0.245 62 I C 2.726 178.771 176.117 -0.120 0.000 1.097 62 I CA 1.694 62.969 61.300 -0.042 0.000 1.363 62 I CB -0.303 37.793 38.000 0.161 0.000 1.051 62 I HN 0.385 nan 8.210 nan 0.000 0.413 63 M N 0.605 120.129 119.600 -0.128 0.000 2.086 63 M HA -0.262 4.218 4.480 0.000 0.000 0.261 63 M C 2.175 178.319 176.300 -0.259 0.000 1.067 63 M CA 1.970 57.013 55.300 -0.429 0.000 1.116 63 M CB -0.143 32.179 32.600 -0.464 0.000 1.348 63 M HN 0.158 nan 8.290 nan 0.000 0.407 64 E N 0.270 120.380 120.200 -0.151 0.000 2.085 64 E HA -0.237 4.113 4.350 0.000 0.000 0.194 64 E C 1.565 178.079 176.600 -0.143 0.000 0.994 64 E CA 1.654 57.991 56.400 -0.105 0.000 0.801 64 E CB -0.220 29.469 29.700 -0.018 0.000 0.743 64 E HN 0.562 nan 8.360 nan 0.000 0.453 65 D N 0.598 120.858 120.400 -0.234 0.000 2.123 65 D HA -0.149 4.491 4.640 0.000 0.000 0.196 65 D C 1.946 178.154 176.300 -0.153 0.000 0.992 65 D CA 0.934 54.803 54.000 -0.218 0.000 0.833 65 D CB -0.163 40.448 40.800 -0.314 0.000 0.954 65 D HN 0.173 nan 8.370 nan 0.000 0.455 66 L N 0.141 121.264 121.223 -0.167 0.000 2.240 66 L HA -0.046 4.294 4.340 0.000 0.000 0.211 66 L C 0.793 177.594 176.870 -0.115 0.000 1.106 66 L CA 0.290 55.045 54.840 -0.141 0.000 0.793 66 L CB -0.059 41.898 42.059 -0.172 0.000 0.927 66 L HN -0.134 nan 8.230 nan 0.000 0.446 67 D N 0.227 120.554 120.400 -0.122 0.000 2.545 67 D HA -0.031 4.609 4.640 0.000 0.000 0.227 67 D C 1.422 177.685 176.300 -0.061 0.000 1.150 67 D CA 0.154 54.101 54.000 -0.087 0.000 1.046 67 D CB 0.504 41.248 40.800 -0.092 0.000 1.098 67 D HN 0.167 nan 8.370 nan 0.000 0.502 68 T N -0.525 113.999 114.554 -0.052 0.000 3.023 68 T HA -0.147 4.203 4.350 0.000 0.000 0.266 68 T C 1.328 176.009 174.700 -0.031 0.000 1.093 68 T CA 0.306 62.381 62.100 -0.042 0.000 1.129 68 T CB -0.151 68.692 68.868 -0.041 0.000 0.899 68 T HN 0.295 nan 8.240 nan 0.000 0.491 69 N N 1.830 120.513 118.700 -0.028 0.000 2.322 69 N HA 0.296 5.036 4.740 0.000 0.000 0.194 69 N C 0.947 176.443 175.510 -0.022 0.000 1.126 69 N CA 0.400 53.437 53.050 -0.022 0.000 0.845 69 N CB -0.287 38.188 38.487 -0.020 0.000 0.976 69 N HN 0.590 nan 8.380 nan 0.000 0.475 70 A N 1.018 123.823 122.820 -0.025 0.000 2.791 70 A HA -0.205 4.115 4.320 0.000 0.000 0.292 70 A C 0.587 178.161 177.584 -0.017 0.000 1.487 70 A CA 1.179 53.203 52.037 -0.021 0.000 0.760 70 A CB -2.228 16.764 19.000 -0.014 0.000 1.031 70 A HN 0.704 nan 8.150 nan 0.000 0.503 71 D N -0.996 119.392 120.400 -0.021 0.000 2.402 71 D HA 0.212 4.852 4.640 0.000 0.000 0.216 71 D C 0.581 176.875 176.300 -0.010 0.000 1.128 71 D CA 0.357 54.346 54.000 -0.018 0.000 0.833 71 D CB -0.283 40.498 40.800 -0.031 0.000 0.971 71 D HN 0.672 nan 8.370 nan 0.000 0.503 72 K N -0.634 119.758 120.400 -0.014 0.000 3.281 72 K HA -0.224 4.096 4.320 0.000 0.000 0.295 72 K C -0.580 176.017 176.600 -0.005 0.000 1.233 72 K CA 0.763 57.045 56.287 -0.009 0.000 0.866 72 K CB -1.727 30.778 32.500 0.008 0.000 1.265 72 K HN 0.439 nan 8.250 nan 0.000 0.482 73 Q N 0.066 119.857 119.800 -0.014 0.000 2.340 73 Q HA 0.511 4.851 4.340 0.000 0.000 0.276 73 Q C -0.914 175.085 176.000 -0.002 0.000 1.048 73 Q CA -0.857 54.946 55.803 0.001 0.000 0.832 73 Q CB 2.108 30.856 28.738 0.017 0.000 1.373 73 Q HN 0.078 nan 8.270 nan 0.000 0.409 74 L N 2.199 123.435 121.223 0.022 0.000 2.265 74 L HA 0.395 4.735 4.340 0.000 0.000 0.288 74 L C 0.374 177.390 176.870 0.244 0.000 1.058 74 L CA -0.525 54.371 54.840 0.093 0.000 0.809 74 L CB 0.995 43.120 42.059 0.109 0.000 1.179 74 L HN 0.719 nan 8.230 nan 0.000 0.429 75 S N 1.817 117.634 115.700 0.195 0.000 2.600 75 S HA 0.103 4.573 4.470 0.000 0.000 0.265 75 S C 0.928 175.657 174.600 0.214 0.000 1.325 75 S CA -0.486 57.861 58.200 0.244 0.000 1.002 75 S CB 0.727 64.001 63.200 0.124 0.000 0.921 75 S HN 0.529 nan 8.310 nan 0.000 0.554 76 F N 1.617 121.468 119.950 -0.164 0.000 2.120 76 F HA -0.097 4.430 4.527 0.000 0.000 0.300 76 F C 2.146 177.872 175.800 -0.124 0.000 1.095 76 F CA 2.150 59.825 58.000 -0.542 0.000 1.249 76 F CB -0.585 38.017 39.000 -0.663 0.000 0.995 76 F HN 0.707 nan 8.300 nan 0.000 0.480 77 E N 0.333 120.545 120.200 0.020 0.000 2.085 77 E HA -0.225 4.125 4.350 0.000 0.000 0.194 77 E C 2.093 178.645 176.600 -0.081 0.000 0.994 77 E CA 1.938 58.326 56.400 -0.022 0.000 0.801 77 E CB -0.345 29.374 29.700 0.032 0.000 0.743 77 E HN 0.548 nan 8.360 nan 0.000 0.453 78 E N -0.447 119.734 120.200 -0.030 0.000 2.072 78 E HA -0.155 4.195 4.350 0.000 0.000 0.191 78 E C 1.842 178.418 176.600 -0.040 0.000 0.985 78 E CA 0.788 57.169 56.400 -0.031 0.000 0.801 78 E CB -0.222 29.476 29.700 -0.003 0.000 0.750 78 E HN 0.208 nan 8.360 nan 0.000 0.452 79 F N 1.417 121.263 119.950 -0.173 0.000 2.126 79 F HA -0.199 4.328 4.527 0.000 0.000 0.299 79 F C 2.132 177.772 175.800 -0.267 0.000 1.096 79 F CA 0.979 58.886 58.000 -0.155 0.000 1.255 79 F CB -0.129 38.828 39.000 -0.072 0.000 0.997 79 F HN -0.037 nan 8.300 nan 0.000 0.479 80 I N -0.015 120.262 120.570 -0.488 0.000 2.700 80 I HA -0.274 3.896 4.170 0.000 0.000 0.261 80 I C 1.985 177.913 176.117 -0.315 0.000 1.219 80 I CA 1.164 62.157 61.300 -0.512 0.000 1.463 80 I CB -0.418 37.285 38.000 -0.494 0.000 1.092 80 I HN 0.176 nan 8.210 nan 0.000 0.452 81 M N -0.904 118.547 119.600 -0.247 0.000 2.254 81 M HA -0.110 4.370 4.480 0.000 0.000 0.265 81 M C 2.166 178.362 176.300 -0.173 0.000 1.066 81 M CA 1.357 56.556 55.300 -0.169 0.000 1.123 81 M CB -1.057 31.466 32.600 -0.129 0.000 1.388 81 M HN 0.350 nan 8.290 nan 0.000 0.425 82 L N 0.545 121.624 121.223 -0.240 0.000 2.046 82 L HA -0.162 4.178 4.340 0.000 0.000 0.208 82 L C 2.163 178.912 176.870 -0.202 0.000 1.077 82 L CA 1.661 56.377 54.840 -0.206 0.000 0.747 82 L CB -0.536 41.381 42.059 -0.236 0.000 0.896 82 L HN 0.170 nan 8.230 nan 0.000 0.432 83 M N -0.589 118.815 119.600 -0.326 0.000 2.117 83 M HA -0.116 4.364 4.480 0.000 0.000 0.262 83 M C 2.440 178.704 176.300 -0.060 0.000 1.065 83 M CA 1.771 56.955 55.300 -0.194 0.000 1.114 83 M CB -1.763 30.697 32.600 -0.235 0.000 1.361 83 M HN 0.429 nan 8.290 nan 0.000 0.408 84 A N 0.238 123.012 122.820 -0.076 0.000 1.902 84 A HA -0.171 4.149 4.320 0.000 0.000 0.217 84 A C 2.356 179.965 177.584 0.040 0.000 1.181 84 A CA 1.605 53.634 52.037 -0.013 0.000 0.623 84 A CB -0.611 18.362 19.000 -0.045 0.000 0.818 84 A HN 0.456 nan 8.150 nan 0.000 0.443 85 R N -1.183 119.323 120.500 0.009 0.000 2.081 85 R HA -0.083 4.257 4.340 0.000 0.000 0.235 85 R C 1.854 178.225 176.300 0.119 0.000 1.131 85 R CA 1.290 57.426 56.100 0.060 0.000 0.960 85 R CB -0.422 29.884 30.300 0.011 0.000 0.856 85 R HN 0.376 nan 8.270 nan 0.000 0.436 86 L N 0.156 121.422 121.223 0.072 0.000 2.141 86 L HA -0.100 4.241 4.340 0.000 0.000 0.209 86 L C 2.146 179.044 176.870 0.045 0.000 1.094 86 L CA 1.795 56.675 54.840 0.067 0.000 0.763 86 L CB -0.860 41.290 42.059 0.152 0.000 0.908 86 L HN 0.164 nan 8.230 nan 0.000 0.437 87 T N -1.603 113.014 114.554 0.106 0.000 2.777 87 T HA -0.237 4.114 4.350 0.000 0.000 0.266 87 T C 1.603 176.367 174.700 0.108 0.000 1.040 87 T CA 1.159 63.323 62.100 0.106 0.000 1.141 87 T CB -0.400 68.539 68.868 0.118 0.000 0.868 87 T HN 0.484 nan 8.240 nan 0.000 0.444 88 W N 2.234 123.522 121.300 -0.019 0.000 2.335 88 W HA -0.159 4.501 4.660 0.000 0.000 0.311 88 W C 2.433 178.961 176.519 0.015 0.000 1.213 88 W CA 1.371 58.716 57.345 0.001 0.000 1.274 88 W CB -0.504 28.943 29.460 -0.022 0.000 1.148 88 W HN 0.301 nan 8.180 nan 0.000 0.498 89 A N 0.120 122.947 122.820 0.012 0.000 1.933 89 A HA -0.217 4.103 4.320 0.000 0.000 0.218 89 A C 2.133 179.556 177.584 -0.268 0.000 1.175 89 A CA 2.185 54.145 52.037 -0.128 0.000 0.628 89 A CB -1.297 17.671 19.000 -0.053 0.000 0.814 89 A HN 0.333 nan 8.150 nan 0.000 0.444 90 S N -1.393 114.126 115.700 -0.302 0.000 2.356 90 S HA -0.220 4.250 4.470 0.000 0.000 0.223 90 S C 2.068 176.523 174.600 -0.242 0.000 1.032 90 S CA 1.438 59.423 58.200 -0.358 0.000 1.005 90 S CB -0.624 62.316 63.200 -0.435 0.000 0.867 90 S HN 0.771 nan 8.310 nan 0.000 0.449 91 H N 0.804 119.695 119.070 -0.298 0.000 2.352 91 H HA -0.006 4.550 4.556 0.000 0.000 0.299 91 H C 0.692 175.774 175.328 -0.410 0.000 1.097 91 H CA 1.333 57.189 56.048 -0.320 0.000 1.311 91 H CB -0.256 29.292 29.762 -0.356 0.000 1.377 91 H HN 0.367 nan 8.280 nan 0.000 0.504 92 E N 0.000 119.847 120.200 -0.588 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.062 56.400 -0.564 0.000 0.976 92 E CB 0.000 29.380 29.700 -0.534 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440