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 1dks_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHKQIYYSDK YDDEEFEYRH VMLPKDIAKL VPKTHLMSES EWRNLGVQQS DATA SEQUENCE QGWVHYMIHE PEPHILLFRR PLPKKP 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 0.000 2 S C 0.000 174.651 174.600 0.085 0.000 0.000 2 S CA 0.000 58.255 58.200 0.092 0.000 0.000 2 S CB 0.000 63.251 63.200 0.085 0.000 0.000 3 H N 1.645 120.738 119.070 0.038 0.000 2.556 3 H HA 0.350 4.905 4.556 -0.001 0.000 0.268 3 H C 0.518 175.852 175.328 0.011 0.000 0.996 3 H CA 1.721 57.784 56.048 0.024 0.000 1.157 3 H CB 0.183 29.960 29.762 0.025 0.000 1.355 3 H HN 1.018 nan 8.280 nan 0.000 0.597 4 K N 0.194 120.655 120.400 0.101 0.000 2.546 4 K HA 0.391 4.711 4.320 -0.001 0.000 0.264 4 K C -0.113 176.458 176.600 -0.048 0.000 0.937 4 K CA -0.746 55.539 56.287 -0.003 0.000 0.833 4 K CB 1.479 33.974 32.500 -0.009 0.000 1.378 4 K HN 0.073 nan 8.250 nan 0.000 0.432 5 Q N -0.020 119.671 119.800 -0.182 0.000 2.427 5 Q HA 0.313 4.653 4.340 -0.001 0.000 0.249 5 Q C 0.319 176.151 176.000 -0.280 0.000 0.783 5 Q CA 0.233 55.972 55.803 -0.107 0.000 0.978 5 Q CB 0.747 29.472 28.738 -0.021 0.000 1.273 5 Q HN 0.781 nan 8.270 nan 0.000 0.524 6 I N 1.800 122.141 120.570 -0.380 0.000 2.529 6 I HA 0.100 4.269 4.170 -0.001 0.000 0.284 6 I C -0.833 174.853 176.117 -0.719 0.000 1.082 6 I CA -0.052 61.012 61.300 -0.393 0.000 1.406 6 I CB 0.361 38.192 38.000 -0.283 0.000 1.405 6 I HN -0.030 nan 8.210 nan 0.000 0.548 7 Y N 4.983 125.126 120.300 -0.260 0.000 2.442 7 Y HA 0.456 5.005 4.550 -0.001 0.000 0.344 7 Y C -0.773 174.886 175.900 -0.402 0.000 0.976 7 Y CA -0.744 57.245 58.100 -0.185 0.000 1.040 7 Y CB 1.515 39.951 38.460 -0.039 0.000 1.228 7 Y HN 0.277 nan 8.280 nan 0.000 0.451 8 Y N 0.711 121.039 120.300 0.046 0.000 2.387 8 Y HA 0.554 5.104 4.550 -0.001 0.000 0.336 8 Y C 0.569 176.412 175.900 -0.096 0.000 1.067 8 Y CA -1.183 56.860 58.100 -0.094 0.000 1.114 8 Y CB 1.634 40.001 38.460 -0.154 0.000 1.208 8 Y HN 0.584 nan 8.280 nan 0.000 0.458 9 S N 0.473 116.094 115.700 -0.131 0.000 2.694 9 S HA 0.355 4.825 4.470 -0.001 0.000 0.278 9 S C -0.419 174.159 174.600 -0.037 0.000 1.152 9 S CA -1.067 57.041 58.200 -0.154 0.000 1.010 9 S CB 0.914 63.804 63.200 -0.517 0.000 1.104 9 S HN 0.581 nan 8.310 nan 0.000 0.547 10 D N 0.512 120.938 120.400 0.043 0.000 2.362 10 D HA 0.189 4.828 4.640 -0.001 0.000 0.242 10 D C -0.382 176.011 176.300 0.155 0.000 1.132 10 D CA 0.066 54.126 54.000 0.099 0.000 0.907 10 D CB 0.571 41.441 40.800 0.117 0.000 1.195 10 D HN 0.382 nan 8.370 nan 0.000 0.429 11 K N 2.044 122.513 120.400 0.115 0.000 2.408 11 K HA 0.024 4.343 4.320 -0.001 0.000 0.231 11 K C -0.724 175.944 176.600 0.113 0.000 1.261 11 K CA -0.174 56.172 56.287 0.098 0.000 1.193 11 K CB -1.007 31.583 32.500 0.149 0.000 1.431 11 K HN 0.265 nan 8.250 nan 0.000 0.243 12 Y N -0.243 120.129 120.300 0.120 0.000 2.569 12 Y HA 0.193 4.743 4.550 -0.001 0.000 0.332 12 Y C 0.226 176.185 175.900 0.098 0.000 1.120 12 Y CA -1.586 56.585 58.100 0.117 0.000 1.416 12 Y CB -0.162 38.389 38.460 0.151 0.000 1.210 12 Y HN 0.425 nan 8.280 nan 0.000 0.528 13 D N 1.350 121.790 120.400 0.065 0.000 2.689 13 D HA 0.682 5.321 4.640 -0.001 0.000 0.255 13 D C -1.332 174.921 176.300 -0.078 0.000 1.113 13 D CA -0.677 53.242 54.000 -0.136 0.000 1.115 13 D CB 1.985 42.702 40.800 -0.138 0.000 1.334 13 D HN 0.676 nan 8.370 nan 0.000 0.621 14 D N -3.027 117.279 120.400 -0.157 0.000 2.665 14 D HA 0.295 4.934 4.640 -0.001 0.000 0.287 14 D C -1.325 174.911 176.300 -0.107 0.000 1.266 14 D CA -0.867 53.089 54.000 -0.074 0.000 0.830 14 D CB 0.870 41.659 40.800 -0.018 0.000 1.356 14 D HN 0.327 nan 8.370 nan 0.000 0.437 15 E N 0.176 120.333 120.200 -0.073 0.000 2.467 15 E HA 0.306 4.655 4.350 -0.001 0.000 0.321 15 E C 0.019 176.536 176.600 -0.138 0.000 1.388 15 E CA 0.059 56.402 56.400 -0.095 0.000 1.508 15 E CB 0.354 30.017 29.700 -0.062 0.000 1.250 15 E HN 0.552 nan 8.360 nan 0.000 0.500 16 E N -0.165 119.904 120.200 -0.218 0.000 2.063 16 E HA 0.184 4.534 4.350 -0.001 0.000 0.261 16 E C -1.080 175.122 176.600 -0.662 0.000 1.078 16 E CA 0.143 56.312 56.400 -0.385 0.000 1.828 16 E CB 0.070 29.625 29.700 -0.242 0.000 3.457 16 E HN 0.169 nan 8.360 nan 0.000 1.008 17 F N 1.497 121.301 119.950 -0.242 0.000 2.588 17 F HA 0.511 5.037 4.527 -0.001 0.000 0.310 17 F C -0.579 174.821 175.800 -0.666 0.000 1.082 17 F CA -0.829 56.943 58.000 -0.380 0.000 0.929 17 F CB 2.121 40.955 39.000 -0.278 0.000 1.254 17 F HN -0.038 nan 8.300 nan 0.000 0.455 18 E N 2.157 122.211 120.200 -0.243 0.000 2.134 18 E HA 0.364 4.713 4.350 -0.001 0.000 0.278 18 E C -1.479 175.064 176.600 -0.095 0.000 0.959 18 E CA -0.378 55.870 56.400 -0.252 0.000 0.783 18 E CB 0.824 30.434 29.700 -0.150 0.000 1.095 18 E HN 0.442 nan 8.360 nan 0.000 0.399 19 Y N 2.712 122.986 120.300 -0.044 0.000 2.565 19 Y HA 0.612 5.161 4.550 -0.001 0.000 0.325 19 Y C 0.680 176.336 175.900 -0.407 0.000 1.221 19 Y CA -1.134 56.804 58.100 -0.269 0.000 1.316 19 Y CB 1.056 39.106 38.460 -0.683 0.000 1.404 19 Y HN 0.642 nan 8.280 nan 0.000 0.527 20 R N 0.357 120.637 120.500 -0.367 0.000 3.139 20 R HA 0.259 4.599 4.340 -0.001 0.000 0.287 20 R C -2.557 173.670 176.300 -0.122 0.000 0.978 20 R CA -0.755 55.120 56.100 -0.376 0.000 0.837 20 R CB 1.039 30.928 30.300 -0.685 0.000 1.330 20 R HN 0.975 nan 8.270 nan 0.000 0.527 21 H N 0.485 119.518 119.070 -0.061 0.000 3.179 21 H HA 0.375 4.930 4.556 -0.001 0.000 0.331 21 H C -1.381 173.891 175.328 -0.094 0.000 1.013 21 H CA -0.779 55.248 56.048 -0.034 0.000 1.430 21 H CB 1.332 31.089 29.762 -0.008 0.000 1.895 21 H HN 0.311 nan 8.280 nan 0.000 0.468 22 V N 4.347 124.253 119.914 -0.012 0.000 2.775 22 V HA 0.101 4.220 4.120 -0.001 0.000 0.299 22 V C 0.752 176.778 176.094 -0.113 0.000 1.062 22 V CA -0.320 61.839 62.300 -0.235 0.000 1.063 22 V CB 1.314 32.972 31.823 -0.275 0.000 0.994 22 V HN 0.856 nan 8.190 nan 0.000 0.483 23 M N 5.419 124.922 119.600 -0.162 0.000 2.006 23 M HA 0.399 4.878 4.480 -0.001 0.000 0.314 23 M C -1.391 174.902 176.300 -0.011 0.000 0.926 23 M CA -0.692 54.578 55.300 -0.049 0.000 0.906 23 M CB 0.556 33.201 32.600 0.075 0.000 1.422 23 M HN 0.385 nan 8.290 nan 0.000 0.397 24 L N 5.857 127.084 121.223 0.006 0.000 2.452 24 L HA 0.497 4.836 4.340 -0.001 0.000 0.267 24 L C -2.006 174.968 176.870 0.173 0.000 1.188 24 L CA -1.595 53.280 54.840 0.059 0.000 0.821 24 L CB -0.370 41.724 42.059 0.058 0.000 1.102 24 L HN 0.501 nan 8.230 nan 0.000 0.470 25 P HA 0.131 nan 4.420 nan 0.000 0.276 25 P C 0.105 177.438 177.300 0.055 0.000 1.230 25 P CA -0.410 62.741 63.100 0.084 0.000 0.776 25 P CB 0.774 32.501 31.700 0.046 0.000 0.888 26 K N 1.080 121.465 120.400 -0.025 0.000 2.362 26 K HA -0.138 4.182 4.320 -0.001 0.000 0.202 26 K C 0.446 177.032 176.600 -0.022 0.000 1.045 26 K CA 1.178 57.423 56.287 -0.071 0.000 0.936 26 K CB -0.273 32.119 32.500 -0.180 0.000 0.747 26 K HN 0.455 nan 8.250 nan 0.000 0.467 27 D N 0.154 120.550 120.400 -0.007 0.000 2.332 27 D HA 0.001 4.640 4.640 -0.001 0.000 0.244 27 D C 0.769 177.076 176.300 0.011 0.000 1.136 27 D CA 0.566 54.566 54.000 -0.001 0.000 0.884 27 D CB 0.320 41.120 40.800 -0.000 0.000 0.906 27 D HN 0.149 nan 8.370 nan 0.000 0.520 28 I N -1.011 119.572 120.570 0.023 0.000 4.827 28 I HA 0.093 4.262 4.170 -0.001 0.000 0.362 28 I C 1.964 178.105 176.117 0.040 0.000 1.237 28 I CA 0.042 61.361 61.300 0.031 0.000 1.366 28 I CB -0.437 37.585 38.000 0.037 0.000 1.742 28 I HN -0.151 nan 8.210 nan 0.000 0.588 29 A N 2.671 125.519 122.820 0.047 0.000 1.971 29 A HA -0.269 4.051 4.320 -0.001 0.000 0.222 29 A C 2.251 179.852 177.584 0.029 0.000 1.182 29 A CA 2.611 54.680 52.037 0.054 0.000 0.649 29 A CB -0.611 18.426 19.000 0.062 0.000 0.818 29 A HN 0.599 nan 8.150 nan 0.000 0.458 30 K N -0.031 120.380 120.400 0.019 0.000 2.211 30 K HA -0.007 4.313 4.320 -0.001 0.000 0.203 30 K C 1.397 178.005 176.600 0.014 0.000 1.050 30 K CA 1.503 57.796 56.287 0.011 0.000 0.945 30 K CB -0.510 31.994 32.500 0.006 0.000 0.732 30 K HN 0.493 nan 8.250 nan 0.000 0.451 31 L N 1.715 122.952 121.223 0.024 0.000 2.552 31 L HA 0.098 4.437 4.340 -0.001 0.000 0.227 31 L C 0.440 177.329 176.870 0.033 0.000 1.146 31 L CA -0.242 54.616 54.840 0.030 0.000 0.858 31 L CB 0.016 42.098 42.059 0.039 0.000 0.969 31 L HN -0.062 nan 8.230 nan 0.000 0.451 32 V N 1.943 121.872 119.914 0.025 0.000 2.389 32 V HA 0.177 4.297 4.120 -0.001 0.000 0.264 32 V C -1.872 174.199 176.094 -0.038 0.000 1.049 32 V CA -1.417 60.893 62.300 0.017 0.000 0.932 32 V CB 0.655 32.495 31.823 0.028 0.000 1.011 32 V HN 0.031 nan 8.190 nan 0.000 0.475 33 P HA -0.053 nan 4.420 nan 0.000 0.255 33 P C 0.406 177.571 177.300 -0.226 0.000 1.161 33 P CA 0.349 63.309 63.100 -0.234 0.000 0.768 33 P CB 0.468 31.806 31.700 -0.602 0.000 0.746 34 K N 2.171 122.493 120.400 -0.131 0.000 2.116 34 K HA -0.061 4.258 4.320 -0.001 0.000 0.203 34 K C 1.755 178.300 176.600 -0.092 0.000 1.052 34 K CA 1.823 58.056 56.287 -0.090 0.000 0.952 34 K CB -0.580 31.894 32.500 -0.043 0.000 0.729 34 K HN 0.517 nan 8.250 nan 0.000 0.446 35 T N -1.364 113.151 114.554 -0.066 0.000 3.044 35 T HA 0.056 4.405 4.350 -0.001 0.000 0.250 35 T C 0.527 175.245 174.700 0.029 0.000 1.081 35 T CA -0.123 61.976 62.100 -0.003 0.000 1.040 35 T CB -0.346 68.562 68.868 0.066 0.000 0.962 35 T HN 0.274 nan 8.240 nan 0.000 0.506 36 H N -0.700 118.330 119.070 -0.067 0.000 2.985 36 H HA 0.572 5.128 4.556 -0.001 0.000 0.360 36 H C -1.206 174.026 175.328 -0.159 0.000 1.221 36 H CA -1.326 54.669 56.048 -0.089 0.000 1.121 36 H CB 0.888 30.616 29.762 -0.057 0.000 1.854 36 H HN 0.065 nan 8.280 nan 0.000 0.551 37 L N 1.765 122.924 121.223 -0.105 0.000 2.436 37 L HA 0.225 4.565 4.340 -0.001 0.000 0.265 37 L C 0.887 177.707 176.870 -0.082 0.000 1.168 37 L CA -0.397 54.235 54.840 -0.346 0.000 0.815 37 L CB 0.592 42.499 42.059 -0.254 0.000 1.109 37 L HN 0.447 nan 8.230 nan 0.000 0.462 38 M N 1.126 120.636 119.600 -0.150 0.000 2.227 38 M HA 0.242 4.721 4.480 -0.001 0.000 0.316 38 M C 0.274 176.748 176.300 0.290 0.000 1.144 38 M CA -0.183 55.244 55.300 0.211 0.000 1.121 38 M CB 1.575 34.425 32.600 0.417 0.000 1.440 38 M HN 0.712 nan 8.290 nan 0.000 0.473 39 S N -0.853 114.971 115.700 0.206 0.000 2.681 39 S HA 0.270 4.739 4.470 -0.001 0.000 0.299 39 S C 0.608 175.148 174.600 -0.101 0.000 1.113 39 S CA -0.871 57.397 58.200 0.114 0.000 1.013 39 S CB 1.737 64.962 63.200 0.042 0.000 1.076 39 S HN 0.842 nan 8.310 nan 0.000 0.534 40 E N 1.252 121.325 120.200 -0.211 0.000 2.086 40 E HA -0.253 4.097 4.350 -0.001 0.000 0.205 40 E C 1.986 178.018 176.600 -0.946 0.000 1.027 40 E CA 1.953 57.873 56.400 -0.799 0.000 0.830 40 E CB -0.475 29.012 29.700 -0.355 0.000 0.751 40 E HN 0.685 nan 8.360 nan 0.000 0.456 41 S N -0.248 115.200 115.700 -0.420 0.000 2.365 41 S HA -0.252 4.217 4.470 -0.001 0.000 0.225 41 S C 1.818 176.293 174.600 -0.209 0.000 1.039 41 S CA 1.733 59.770 58.200 -0.272 0.000 1.033 41 S CB -0.337 62.784 63.200 -0.131 0.000 0.887 41 S HN 0.365 nan 8.310 nan 0.000 0.447 42 E N 0.341 120.465 120.200 -0.127 0.000 2.058 42 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 42 E C 2.091 178.775 176.600 0.140 0.000 0.997 42 E CA 1.588 58.009 56.400 0.035 0.000 0.801 42 E CB -0.348 29.432 29.700 0.134 0.000 0.746 42 E HN 0.920 nan 8.360 nan 0.000 0.450 43 W N 0.461 121.877 121.300 0.192 0.000 2.518 43 W HA 0.079 4.738 4.660 -0.001 0.000 0.273 43 W C 1.586 178.198 176.519 0.156 0.000 1.247 43 W CA -0.108 57.368 57.345 0.218 0.000 1.288 43 W CB -0.493 29.200 29.460 0.388 0.000 1.107 43 W HN -0.077 nan 8.180 nan 0.000 0.586 44 R N 0.992 121.538 120.500 0.076 0.000 2.115 44 R HA -0.130 4.210 4.340 -0.001 0.000 0.230 44 R C 1.922 178.290 176.300 0.114 0.000 1.111 44 R CA 1.649 57.807 56.100 0.097 0.000 0.976 44 R CB -0.435 29.743 30.300 -0.203 0.000 0.870 44 R HN 0.094 nan 8.270 nan 0.000 0.445 45 N N 0.575 119.319 118.700 0.073 0.000 2.223 45 N HA -0.101 4.638 4.740 -0.001 0.000 0.185 45 N C 1.429 177.001 175.510 0.103 0.000 1.016 45 N CA 0.927 54.019 53.050 0.070 0.000 0.863 45 N CB -0.013 38.506 38.487 0.053 0.000 0.983 45 N HN 0.145 nan 8.380 nan 0.000 0.429 46 L N -1.662 119.655 121.223 0.157 0.000 2.275 46 L HA 0.065 4.404 4.340 -0.001 0.000 0.215 46 L C 1.359 178.303 176.870 0.123 0.000 1.119 46 L CA 0.879 55.804 54.840 0.141 0.000 0.790 46 L CB -0.285 41.882 42.059 0.180 0.000 0.919 46 L HN 0.384 nan 8.230 nan 0.000 0.443 47 G N -0.717 108.174 108.800 0.152 0.000 2.168 47 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.197 47 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.197 47 G C 0.131 175.135 174.900 0.172 0.000 0.997 47 G CA -0.195 44.983 45.100 0.129 0.000 0.658 47 G HN 0.038 nan 8.290 nan 0.000 0.513 48 V N 1.681 121.743 119.914 0.247 0.000 2.446 48 V HA 0.350 4.469 4.120 -0.001 0.000 0.276 48 V C 0.571 176.861 176.094 0.327 0.000 1.030 48 V CA 0.466 62.914 62.300 0.246 0.000 1.033 48 V CB 1.153 33.079 31.823 0.172 0.000 0.993 48 V HN 0.440 nan 8.190 nan 0.000 0.477 49 Q N 5.875 125.831 119.800 0.260 0.000 2.348 49 Q HA 0.625 4.964 4.340 -0.001 0.000 0.265 49 Q C -0.394 175.607 176.000 0.002 0.000 0.998 49 Q CA -0.462 55.438 55.803 0.162 0.000 0.831 49 Q CB 1.859 30.645 28.738 0.079 0.000 1.251 49 Q HN 0.912 nan 8.270 nan 0.000 0.456 50 Q N -0.417 119.437 119.800 0.090 0.000 2.687 50 Q HA 0.431 4.770 4.340 -0.001 0.000 0.295 50 Q C -1.163 174.988 176.000 0.251 0.000 0.920 50 Q CA -1.057 54.762 55.803 0.026 0.000 0.766 50 Q CB 0.724 29.318 28.738 -0.239 0.000 1.467 50 Q HN 0.524 nan 8.270 nan 0.000 0.415 51 S N 0.007 115.893 115.700 0.310 0.000 2.563 51 S HA -0.131 4.338 4.470 -0.001 0.000 0.294 51 S C 0.944 175.719 174.600 0.291 0.000 1.279 51 S CA 0.298 58.636 58.200 0.229 0.000 1.069 51 S CB 1.005 64.259 63.200 0.089 0.000 0.828 51 S HN 0.817 nan 8.310 nan 0.000 0.497 52 Q N 3.226 123.150 119.800 0.206 0.000 2.242 52 Q HA -0.197 4.142 4.340 -0.001 0.000 0.211 52 Q C 1.929 178.055 176.000 0.210 0.000 0.992 52 Q CA 1.869 57.805 55.803 0.222 0.000 0.889 52 Q CB -0.947 27.857 28.738 0.110 0.000 0.913 52 Q HN 1.014 nan 8.270 nan 0.000 0.422 53 G N -0.488 108.336 108.800 0.041 0.000 2.625 53 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.214 53 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.214 53 G C -0.370 174.529 174.900 -0.003 0.000 1.132 53 G CA -0.424 44.653 45.100 -0.038 0.000 0.782 53 G HN 0.301 nan 8.290 nan 0.000 0.538 54 W N -0.561 120.844 121.300 0.176 0.000 2.181 54 W HA 0.448 5.107 4.660 -0.001 0.000 0.335 54 W C -0.274 176.465 176.519 0.366 0.000 1.310 54 W CA -0.650 56.792 57.345 0.163 0.000 1.226 54 W CB 0.992 30.373 29.460 -0.131 0.000 1.155 54 W HN -0.231 nan 8.180 nan 0.000 0.565 55 V N 2.476 122.803 119.914 0.689 0.000 2.577 55 V HA 0.057 4.176 4.120 -0.001 0.000 0.303 55 V C -0.497 175.926 176.094 0.548 0.000 1.042 55 V CA -1.165 61.483 62.300 0.580 0.000 0.872 55 V CB 1.445 33.479 31.823 0.353 0.000 0.998 55 V HN 0.508 nan 8.190 nan 0.000 0.423 56 H N 4.635 123.899 119.070 0.324 0.000 3.232 56 H HA 0.111 4.666 4.556 -0.001 0.000 0.254 56 H C 0.652 176.004 175.328 0.040 0.000 1.213 56 H CA -0.176 55.832 56.048 -0.068 0.000 1.503 56 H CB 0.349 30.053 29.762 -0.097 0.000 1.563 56 H HN 0.785 nan 8.280 nan 0.000 0.490 57 Y N 3.136 123.491 120.300 0.093 0.000 2.500 57 Y HA 0.300 4.850 4.550 -0.001 0.000 0.270 57 Y C -0.214 175.689 175.900 0.006 0.000 1.134 57 Y CA -0.734 57.379 58.100 0.021 0.000 1.293 57 Y CB 0.326 38.745 38.460 -0.067 0.000 1.063 57 Y HN 0.419 nan 8.280 nan 0.000 0.534 58 M N 0.418 119.680 119.600 -0.564 0.000 2.490 58 M HA 0.418 4.897 4.480 -0.001 0.000 0.286 58 M C -2.259 173.888 176.300 -0.255 0.000 1.185 58 M CA -0.550 54.451 55.300 -0.498 0.000 0.912 58 M CB 2.057 34.185 32.600 -0.786 0.000 1.744 58 M HN 0.013 nan 8.290 nan 0.000 0.494 59 I N 3.091 123.568 120.570 -0.155 0.000 2.342 59 I HA 0.170 4.339 4.170 -0.001 0.000 0.291 59 I C -0.492 175.594 176.117 -0.050 0.000 1.010 59 I CA -0.544 60.717 61.300 -0.065 0.000 1.308 59 I CB 0.901 38.849 38.000 -0.087 0.000 1.400 59 I HN 0.616 nan 8.210 nan 0.000 0.488 60 H N 7.531 126.498 119.070 -0.171 0.000 3.118 60 H HA 0.086 4.641 4.556 -0.001 0.000 0.266 60 H C 0.998 176.255 175.328 -0.118 0.000 1.465 60 H CA -0.139 55.807 56.048 -0.169 0.000 1.460 60 H CB 0.213 29.851 29.762 -0.208 0.000 1.661 60 H HN 0.487 nan 8.280 nan 0.000 0.516 61 E N 4.564 124.704 120.200 -0.100 0.000 2.045 61 E HA -0.197 4.153 4.350 -0.001 0.000 0.212 61 E C -0.632 175.824 176.600 -0.240 0.000 1.039 61 E CA 1.780 58.092 56.400 -0.147 0.000 0.860 61 E CB -1.543 28.105 29.700 -0.087 0.000 0.776 61 E HN 0.588 nan 8.360 nan 0.000 0.467 62 P HA -0.157 nan 4.420 nan 0.000 0.214 62 P C 0.101 177.226 177.300 -0.292 0.000 1.169 62 P CA 1.695 64.616 63.100 -0.298 0.000 0.908 62 P CB -0.062 31.443 31.700 -0.325 0.000 0.791 63 E N -2.215 117.694 120.200 -0.484 0.000 2.795 63 E HA 0.253 4.602 4.350 -0.001 0.000 0.226 63 E C -2.485 174.024 176.600 -0.152 0.000 1.088 63 E CA -2.122 54.166 56.400 -0.186 0.000 0.812 63 E CB 1.032 30.721 29.700 -0.018 0.000 1.328 63 E HN 0.107 nan 8.360 nan 0.000 0.410 64 P HA -0.233 nan 4.420 nan 0.000 0.218 64 P C 0.951 178.249 177.300 -0.005 0.000 1.146 64 P CA 1.566 64.639 63.100 -0.044 0.000 0.820 64 P CB -0.227 31.457 31.700 -0.026 0.000 0.778 65 H N -2.267 116.781 119.070 -0.037 0.000 2.567 65 H HA 0.106 4.661 4.556 -0.001 0.000 0.276 65 H C 0.360 175.686 175.328 -0.004 0.000 1.016 65 H CA 0.027 56.066 56.048 -0.016 0.000 1.186 65 H CB -0.927 28.828 29.762 -0.012 0.000 1.351 65 H HN 0.117 nan 8.280 nan 0.000 0.605 66 I N 2.171 122.481 120.570 -0.433 0.000 2.330 66 I HA 0.176 4.346 4.170 -0.001 0.000 0.289 66 I C -0.511 175.485 176.117 -0.203 0.000 1.001 66 I CA -0.675 60.417 61.300 -0.347 0.000 1.193 66 I CB 1.745 39.558 38.000 -0.312 0.000 1.345 66 I HN 0.159 nan 8.210 nan 0.000 0.461 67 L N 6.781 127.881 121.223 -0.204 0.000 2.305 67 L HA 0.329 4.668 4.340 -0.001 0.000 0.281 67 L C -0.625 176.000 176.870 -0.408 0.000 1.085 67 L CA -0.749 53.862 54.840 -0.382 0.000 0.813 67 L CB 0.996 42.846 42.059 -0.348 0.000 1.157 67 L HN 0.385 nan 8.230 nan 0.000 0.436 68 L N 4.520 125.360 121.223 -0.639 0.000 2.283 68 L HA 0.440 4.779 4.340 -0.001 0.000 0.281 68 L C -0.341 176.282 176.870 -0.411 0.000 1.033 68 L CA 0.347 54.938 54.840 -0.415 0.000 0.848 68 L CB 0.443 42.187 42.059 -0.524 0.000 1.226 68 L HN 0.236 nan 8.230 nan 0.000 0.429 69 F N 3.013 122.940 119.950 -0.038 0.000 2.457 69 F HA 0.818 5.344 4.527 -0.001 0.000 0.330 69 F C 0.483 176.454 175.800 0.285 0.000 1.069 69 F CA -0.642 57.403 58.000 0.074 0.000 1.009 69 F CB 1.318 40.114 39.000 -0.341 0.000 1.276 69 F HN 0.402 nan 8.300 nan 0.000 0.492 70 R N 0.579 121.449 120.500 0.617 0.000 2.709 70 R HA 0.725 5.064 4.340 -0.001 0.000 0.270 70 R C -1.900 174.636 176.300 0.393 0.000 1.038 70 R CA -1.239 55.130 56.100 0.448 0.000 0.872 70 R CB 2.102 32.196 30.300 -0.344 0.000 1.259 70 R HN 0.834 nan 8.270 nan 0.000 0.473 71 R N 0.685 121.264 120.500 0.130 0.000 2.774 71 R HA 0.637 4.976 4.340 -0.001 0.000 0.272 71 R C -2.923 173.471 176.300 0.158 0.000 1.000 71 R CA -2.008 54.053 56.100 -0.066 0.000 0.906 71 R CB 2.566 32.491 30.300 -0.626 0.000 1.227 71 R HN 0.468 nan 8.270 nan 0.000 0.468 72 P HA 0.120 nan 4.420 nan 0.000 0.278 72 P C -1.163 176.084 177.300 -0.090 0.000 1.238 72 P CA -0.523 62.657 63.100 0.134 0.000 0.794 72 P CB 1.098 32.858 31.700 0.099 0.000 0.955 73 L N 5.878 126.985 121.223 -0.192 0.000 2.282 73 L HA 0.467 4.806 4.340 -0.001 0.000 0.288 73 L C -1.807 174.959 176.870 -0.174 0.000 1.033 73 L CA -2.467 52.265 54.840 -0.180 0.000 0.807 73 L CB 0.564 42.508 42.059 -0.192 0.000 1.209 73 L HN 0.322 nan 8.230 nan 0.000 0.423 74 P HA 0.060 nan 4.420 nan 0.000 0.285 74 P C -1.205 176.033 177.300 -0.103 0.000 1.282 74 P CA -0.316 62.720 63.100 -0.107 0.000 0.778 74 P CB 0.258 31.907 31.700 -0.085 0.000 1.222 75 K N -0.444 119.907 120.400 -0.081 0.000 4.672 75 K HA -0.116 4.204 4.320 -0.001 0.000 0.423 75 K C -0.554 176.000 176.600 -0.077 0.000 1.135 75 K CA 0.419 56.664 56.287 -0.071 0.000 1.181 75 K CB -1.650 30.810 32.500 -0.067 0.000 1.617 75 K HN 0.603 nan 8.250 nan 0.000 0.416 76 K N -1.978 118.381 120.400 -0.069 0.000 3.084 76 K HA -0.069 4.250 4.320 -0.001 0.000 0.238 76 K C -2.295 174.260 176.600 -0.075 0.000 1.245 76 K CA 0.018 56.266 56.287 -0.066 0.000 0.728 76 K CB -1.069 31.392 32.500 -0.064 0.000 1.740 76 K HN 0.392 nan 8.250 nan 0.000 0.543 77 P HA 0.000 nan 4.420 nan 0.000 0.216 77 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 77 P CB 0.000 31.675 31.700 -0.042 0.000 0.726