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 2w50_1_B DATA FIRST_RESID 9 DATA SEQUENCE ADcEVcKEFL NRFYKSLIDR GVNFSLDTIE KELISFcLDT KGKENRLcYY DATA SEQUENCE LGATKDAATK ILSEVTRPMS VHMPAMKIcE KLKKLDSQIc ELKYEKT 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.601 177.584 0.029 0.000 1.274 9 A CA 0.000 52.056 52.037 0.032 0.000 0.836 9 A CB 0.000 19.024 19.000 0.040 0.000 0.831 10 D N -0.104 120.309 120.400 0.022 0.000 2.399 10 D HA 0.323 4.963 4.640 0.000 0.000 0.241 10 D C 1.164 177.475 176.300 0.019 0.000 1.133 10 D CA 1.064 55.072 54.000 0.014 0.000 0.890 10 D CB 0.416 41.221 40.800 0.008 0.000 1.201 10 D HN 0.946 nan 8.370 nan 0.000 0.432 11 c N 2.473 121.078 118.600 0.009 0.000 4.331 11 c HA -0.155 4.415 4.570 0.000 0.000 0.293 11 c C 1.787 175.900 174.090 0.038 0.000 1.436 11 c CA 0.680 57.016 56.329 0.012 0.000 1.993 11 c CB -2.610 39.908 42.510 0.014 0.000 1.266 11 c HN 0.844 nan 8.230 nan 0.000 0.795 12 E N 1.064 121.292 120.200 0.047 0.000 2.072 12 E HA -0.095 4.255 4.350 0.000 0.000 0.191 12 E C 1.723 178.389 176.600 0.109 0.000 0.985 12 E CA 2.021 58.468 56.400 0.079 0.000 0.801 12 E CB -0.102 29.647 29.700 0.081 0.000 0.750 12 E HN 0.483 nan 8.360 nan 0.000 0.452 13 V N 0.270 120.233 119.914 0.081 0.000 2.287 13 V HA -0.321 3.799 4.120 0.000 0.000 0.248 13 V C 2.658 178.819 176.094 0.112 0.000 1.053 13 V CA 1.767 64.117 62.300 0.084 0.000 1.027 13 V CB -0.685 31.069 31.823 -0.116 0.000 0.646 13 V HN 0.614 nan 8.190 nan 0.000 0.447 14 c N 0.146 118.786 118.600 0.066 0.000 2.432 14 c HA -0.199 4.371 4.570 0.000 0.000 0.277 14 c C 2.892 177.075 174.090 0.155 0.000 1.249 14 c CA 1.916 58.301 56.329 0.094 0.000 1.725 14 c CB -0.970 41.566 42.510 0.042 0.000 2.028 14 c HN 0.628 nan 8.230 nan 0.000 0.477 15 K N 0.074 120.549 120.400 0.126 0.000 2.026 15 K HA -0.153 4.167 4.320 0.000 0.000 0.208 15 K C 2.046 178.745 176.600 0.166 0.000 1.048 15 K CA 1.699 58.063 56.287 0.128 0.000 0.929 15 K CB -0.289 32.274 32.500 0.104 0.000 0.713 15 K HN 0.537 nan 8.250 nan 0.000 0.439 16 E N -0.028 120.290 120.200 0.196 0.000 2.107 16 E HA -0.165 4.185 4.350 0.000 0.000 0.191 16 E C 1.847 178.610 176.600 0.272 0.000 0.982 16 E CA 0.771 57.298 56.400 0.212 0.000 0.809 16 E CB -0.283 29.549 29.700 0.221 0.000 0.756 16 E HN 0.321 nan 8.360 nan 0.000 0.459 17 F N 1.572 121.619 119.950 0.163 0.000 2.134 17 F HA -0.129 4.398 4.527 0.001 0.000 0.299 17 F C 2.165 178.069 175.800 0.174 0.000 1.097 17 F CA 1.079 59.209 58.000 0.216 0.000 1.264 17 F CB -0.112 39.004 39.000 0.192 0.000 1.001 17 F HN -0.091 nan 8.300 nan 0.000 0.479 18 L N -0.162 121.183 121.223 0.204 0.000 2.093 18 L HA -0.223 4.117 4.340 0.000 0.000 0.208 18 L C 2.096 178.916 176.870 -0.083 0.000 1.085 18 L CA 1.022 55.844 54.840 -0.030 0.000 0.755 18 L CB -0.811 41.216 42.059 -0.053 0.000 0.904 18 L HN 0.148 nan 8.230 nan 0.000 0.435 19 N N 0.200 118.941 118.700 0.069 0.000 2.188 19 N HA -0.163 4.578 4.740 0.000 0.000 0.184 19 N C 1.875 177.443 175.510 0.098 0.000 1.018 19 N CA 0.927 54.065 53.050 0.148 0.000 0.858 19 N CB -0.186 38.398 38.487 0.161 0.000 0.989 19 N HN 0.227 nan 8.380 nan 0.000 0.426 20 R N -0.274 120.263 120.500 0.062 0.000 2.083 20 R HA -0.120 4.220 4.340 0.000 0.000 0.237 20 R C 2.053 178.289 176.300 -0.106 0.000 1.137 20 R CA 1.151 57.283 56.100 0.052 0.000 0.951 20 R CB -0.425 29.966 30.300 0.152 0.000 0.851 20 R HN 0.155 nan 8.270 nan 0.000 0.434 21 F N 0.124 119.700 119.950 -0.624 0.000 2.095 21 F HA -0.247 4.281 4.527 0.001 0.000 0.298 21 F C 1.636 177.194 175.800 -0.404 0.000 1.104 21 F CA 1.438 58.790 58.000 -1.080 0.000 1.232 21 F CB -0.581 37.678 39.000 -1.236 0.000 0.987 21 F HN 0.028 nan 8.300 nan 0.000 0.475 22 Y N 1.079 121.214 120.300 -0.276 0.000 2.165 22 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 22 Y C 2.525 178.339 175.900 -0.143 0.000 1.155 22 Y CA 1.587 59.586 58.100 -0.168 0.000 1.164 22 Y CB -1.041 37.449 38.460 0.049 0.000 0.978 22 Y HN 0.096 nan 8.280 nan 0.000 0.513 23 K N -0.799 119.636 120.400 0.059 0.000 2.097 23 K HA -0.165 4.155 4.320 0.000 0.000 0.206 23 K C 2.530 179.110 176.600 -0.033 0.000 1.049 23 K CA 1.340 57.640 56.287 0.022 0.000 0.933 23 K CB -0.333 32.188 32.500 0.035 0.000 0.717 23 K HN 0.160 nan 8.250 nan 0.000 0.442 24 S N 1.235 116.871 115.700 -0.107 0.000 2.356 24 S HA -0.104 4.366 4.470 0.000 0.000 0.223 24 S C 1.958 176.463 174.600 -0.159 0.000 1.032 24 S CA 0.953 59.084 58.200 -0.115 0.000 1.005 24 S CB -0.203 62.928 63.200 -0.114 0.000 0.867 24 S HN 0.192 nan 8.310 nan 0.000 0.449 25 L N 0.786 121.829 121.223 -0.299 0.000 2.017 25 L HA -0.111 4.229 4.340 0.000 0.000 0.208 25 L C 2.480 179.354 176.870 0.006 0.000 1.073 25 L CA 1.537 56.232 54.840 -0.241 0.000 0.745 25 L CB -0.671 41.108 42.059 -0.467 0.000 0.894 25 L HN 0.373 nan 8.230 nan 0.000 0.432 26 I N -0.122 120.495 120.570 0.079 0.000 2.179 26 I HA -0.292 3.878 4.170 0.000 0.000 0.242 26 I C 2.109 178.239 176.117 0.022 0.000 1.088 26 I CA 1.237 62.584 61.300 0.078 0.000 1.357 26 I CB -0.418 37.594 38.000 0.021 0.000 1.051 26 I HN 0.261 nan 8.210 nan 0.000 0.409 27 D N 0.805 121.206 120.400 0.002 0.000 2.178 27 D HA -0.130 4.510 4.640 0.000 0.000 0.201 27 D C 2.068 178.369 176.300 0.001 0.000 0.980 27 D CA 1.134 55.133 54.000 -0.001 0.000 0.842 27 D CB -0.167 40.633 40.800 -0.000 0.000 0.948 27 D HN 0.314 nan 8.370 nan 0.000 0.472 28 R N -0.457 120.041 120.500 -0.003 0.000 2.317 28 R HA 0.216 4.556 4.340 0.000 0.000 0.208 28 R C 1.102 177.407 176.300 0.009 0.000 0.914 28 R CA 0.427 56.526 56.100 -0.001 0.000 1.060 28 R CB 0.404 30.696 30.300 -0.013 0.000 1.015 28 R HN 0.072 nan 8.270 nan 0.000 0.498 29 G N 1.413 110.228 108.800 0.025 0.000 2.225 29 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 29 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 29 G C 0.241 175.178 174.900 0.061 0.000 1.024 29 G CA 0.169 45.294 45.100 0.041 0.000 0.784 29 G HN 0.157 nan 8.290 nan 0.000 0.507 30 V N 0.406 120.356 119.914 0.060 0.000 2.655 30 V HA 0.206 4.326 4.120 0.000 0.000 0.300 30 V C 1.037 177.207 176.094 0.127 0.000 1.044 30 V CA -0.183 62.134 62.300 0.029 0.000 1.095 30 V CB 1.278 33.044 31.823 -0.095 0.000 0.952 30 V HN 0.536 nan 8.190 nan 0.000 0.485 31 N N 2.988 121.742 118.700 0.090 0.000 2.497 31 N HA 0.116 4.856 4.740 0.000 0.000 0.268 31 N C -0.510 175.088 175.510 0.147 0.000 1.171 31 N CA 0.008 53.150 53.050 0.153 0.000 0.948 31 N CB 0.243 38.779 38.487 0.082 0.000 1.069 31 N HN 0.434 nan 8.380 nan 0.000 0.460 32 F N 2.007 121.965 119.950 0.013 0.000 2.733 32 F HA 0.166 4.693 4.527 -0.000 0.000 0.344 32 F C 0.856 176.646 175.800 -0.018 0.000 1.179 32 F CA -0.393 57.601 58.000 -0.009 0.000 1.316 32 F CB -0.873 38.092 39.000 -0.057 0.000 1.577 32 F HN 0.310 nan 8.300 nan 0.000 0.591 33 S N -0.872 114.876 115.700 0.081 0.000 2.616 33 S HA 0.434 4.904 4.470 0.000 0.000 0.277 33 S C 1.327 175.940 174.600 0.022 0.000 1.234 33 S CA -0.841 57.389 58.200 0.050 0.000 1.028 33 S CB 1.394 64.616 63.200 0.037 0.000 0.988 33 S HN 0.391 nan 8.310 nan 0.000 0.522 34 L N 0.575 121.812 121.223 0.024 0.000 1.990 34 L HA -0.170 4.170 4.340 0.000 0.000 0.213 34 L C 2.551 179.426 176.870 0.008 0.000 1.072 34 L CA 2.180 57.030 54.840 0.017 0.000 0.755 34 L CB -0.742 41.327 42.059 0.016 0.000 0.889 34 L HN 0.812 nan 8.230 nan 0.000 0.432 35 D N -0.752 119.653 120.400 0.008 0.000 2.144 35 D HA -0.158 4.482 4.640 0.000 0.000 0.199 35 D C 2.000 178.302 176.300 0.004 0.000 0.984 35 D CA 1.586 55.589 54.000 0.006 0.000 0.834 35 D CB 0.154 40.959 40.800 0.008 0.000 0.955 35 D HN 0.182 nan 8.370 nan 0.000 0.465 36 T N -0.093 114.459 114.554 -0.004 0.000 2.737 36 T HA -0.073 4.277 4.350 0.000 0.000 0.265 36 T C 2.107 176.793 174.700 -0.024 0.000 1.038 36 T CA 0.988 63.078 62.100 -0.016 0.000 1.144 36 T CB -0.255 68.594 68.868 -0.031 0.000 0.866 36 T HN 0.185 nan 8.240 nan 0.000 0.434 37 I N 1.175 121.721 120.570 -0.040 0.000 2.163 37 I HA -0.192 3.978 4.170 0.000 0.000 0.243 37 I C 2.715 178.867 176.117 0.060 0.000 1.085 37 I CA 1.417 62.715 61.300 -0.003 0.000 1.347 37 I CB -0.454 37.538 38.000 -0.014 0.000 1.044 37 I HN 0.318 nan 8.210 nan 0.000 0.408 38 E N 1.016 121.228 120.200 0.019 0.000 2.058 38 E HA -0.261 4.089 4.350 0.000 0.000 0.194 38 E C 2.204 178.815 176.600 0.017 0.000 0.997 38 E CA 1.327 57.729 56.400 0.004 0.000 0.801 38 E CB -0.163 29.535 29.700 -0.002 0.000 0.746 38 E HN 0.498 nan 8.360 nan 0.000 0.450 39 K N 0.610 121.027 120.400 0.028 0.000 2.057 39 K HA -0.136 4.184 4.320 0.000 0.000 0.207 39 K C 2.139 178.783 176.600 0.074 0.000 1.049 39 K CA 0.902 57.212 56.287 0.038 0.000 0.931 39 K CB -0.008 32.510 32.500 0.029 0.000 0.714 39 K HN 0.075 nan 8.250 nan 0.000 0.440 40 E N 0.945 121.210 120.200 0.108 0.000 2.077 40 E HA -0.196 4.154 4.350 0.000 0.000 0.193 40 E C 2.072 178.855 176.600 0.304 0.000 0.989 40 E CA 0.882 57.411 56.400 0.216 0.000 0.800 40 E CB -0.184 29.633 29.700 0.194 0.000 0.746 40 E HN 0.132 nan 8.360 nan 0.000 0.452 41 L N 1.067 122.345 121.223 0.091 0.000 2.093 41 L HA -0.100 4.241 4.340 0.000 0.000 0.208 41 L C 2.220 179.064 176.870 -0.043 0.000 1.085 41 L CA 1.185 55.846 54.840 -0.298 0.000 0.755 41 L CB -0.381 41.381 42.059 -0.494 0.000 0.904 41 L HN 0.045 nan 8.230 nan 0.000 0.435 42 I N -1.468 119.108 120.570 0.010 0.000 2.163 42 I HA -0.327 3.843 4.170 0.000 0.000 0.243 42 I C 2.467 178.631 176.117 0.078 0.000 1.085 42 I CA 1.430 62.751 61.300 0.035 0.000 1.347 42 I CB -0.501 37.513 38.000 0.022 0.000 1.044 42 I HN 0.175 nan 8.210 nan 0.000 0.408 43 S N 0.367 116.132 115.700 0.109 0.000 2.356 43 S HA -0.203 4.267 4.470 0.000 0.000 0.223 43 S C 1.910 176.612 174.600 0.171 0.000 1.032 43 S CA 1.430 59.706 58.200 0.126 0.000 1.005 43 S CB -0.416 62.867 63.200 0.138 0.000 0.867 43 S HN 0.382 nan 8.310 nan 0.000 0.449 44 F N 1.178 121.170 119.950 0.069 0.000 2.216 44 F HA -0.128 4.399 4.527 -0.000 0.000 0.300 44 F C 2.160 178.031 175.800 0.119 0.000 1.085 44 F CA 0.767 58.815 58.000 0.080 0.000 1.326 44 F CB -0.276 38.767 39.000 0.072 0.000 1.027 44 F HN 0.203 nan 8.300 nan 0.000 0.497 45 c N -0.322 118.404 118.600 0.210 0.000 2.618 45 c HA 0.085 4.656 4.570 0.000 0.000 0.264 45 c C 2.483 176.609 174.090 0.060 0.000 1.334 45 c CA -0.179 56.249 56.329 0.166 0.000 1.731 45 c CB -1.516 41.080 42.510 0.143 0.000 1.852 45 c HN 0.508 nan 8.230 nan 0.000 0.566 46 L N 1.269 122.516 121.223 0.040 0.000 2.056 46 L HA -0.026 4.314 4.340 0.000 0.000 0.207 46 L C 1.473 178.344 176.870 0.001 0.000 1.078 46 L CA 2.119 56.971 54.840 0.019 0.000 0.749 46 L CB -0.481 41.592 42.059 0.023 0.000 0.901 46 L HN 0.152 nan 8.230 nan 0.000 0.433 47 D N -0.855 119.538 120.400 -0.012 0.000 2.328 47 D HA 0.060 4.700 4.640 0.000 0.000 0.221 47 D C 0.342 176.633 176.300 -0.016 0.000 1.072 47 D CA 0.422 54.412 54.000 -0.016 0.000 0.850 47 D CB -0.206 40.580 40.800 -0.023 0.000 0.922 47 D HN 0.419 nan 8.370 nan 0.000 0.516 48 T N -1.577 112.969 114.554 -0.012 0.000 2.926 48 T HA 0.368 4.718 4.350 0.000 0.000 0.307 48 T C 0.367 175.053 174.700 -0.024 0.000 1.059 48 T CA -0.368 61.724 62.100 -0.013 0.000 1.122 48 T CB 1.763 70.612 68.868 -0.032 0.000 0.972 48 T HN -0.165 nan 8.240 nan 0.000 0.545 49 K N 0.714 121.104 120.400 -0.017 0.000 2.378 49 K HA 0.697 5.017 4.320 0.000 0.000 0.244 49 K C 1.131 177.714 176.600 -0.029 0.000 1.039 49 K CA -0.508 55.766 56.287 -0.022 0.000 0.863 49 K CB 1.369 33.866 32.500 -0.005 0.000 1.326 49 K HN 0.920 nan 8.250 nan 0.000 0.460 50 G N 1.410 110.189 108.800 -0.034 0.000 2.652 50 G HA2 -0.358 3.603 3.960 0.000 0.000 0.318 50 G HA3 -0.358 3.603 3.960 0.000 0.000 0.318 50 G C 0.669 175.516 174.900 -0.088 0.000 1.295 50 G CA 0.610 45.686 45.100 -0.040 0.000 0.999 50 G HN 0.544 nan 8.290 nan 0.000 0.548 51 K N 1.048 121.379 120.400 -0.115 0.000 2.097 51 K HA -0.041 4.279 4.320 0.000 0.000 0.206 51 K C 2.422 178.863 176.600 -0.264 0.000 1.049 51 K CA 1.853 58.011 56.287 -0.214 0.000 0.933 51 K CB -0.414 31.860 32.500 -0.376 0.000 0.717 51 K HN 0.762 nan 8.250 nan 0.000 0.442 52 E N 0.787 120.839 120.200 -0.246 0.000 2.153 52 E HA -0.179 4.171 4.350 0.000 0.000 0.194 52 E C 1.879 178.287 176.600 -0.320 0.000 0.988 52 E CA 0.982 57.173 56.400 -0.348 0.000 0.811 52 E CB -0.148 29.427 29.700 -0.209 0.000 0.746 52 E HN 0.302 nan 8.360 nan 0.000 0.466 53 N N 0.904 119.493 118.700 -0.184 0.000 2.216 53 N HA -0.113 4.627 4.740 0.000 0.000 0.183 53 N C 1.688 177.104 175.510 -0.156 0.000 1.017 53 N CA 0.910 53.876 53.050 -0.142 0.000 0.861 53 N CB 0.188 38.615 38.487 -0.098 0.000 0.986 53 N HN -0.003 nan 8.380 nan 0.000 0.428 54 R N -0.171 120.222 120.500 -0.178 0.000 2.081 54 R HA -0.101 4.240 4.340 0.000 0.000 0.235 54 R C 2.056 178.222 176.300 -0.224 0.000 1.131 54 R CA 1.208 57.170 56.100 -0.230 0.000 0.960 54 R CB -0.690 29.511 30.300 -0.166 0.000 0.856 54 R HN 0.263 nan 8.270 nan 0.000 0.436 55 L N 0.884 122.031 121.223 -0.127 0.000 2.013 55 L HA -0.234 4.106 4.340 0.000 0.000 0.212 55 L C 2.143 178.950 176.870 -0.106 0.000 1.073 55 L CA 1.760 56.561 54.840 -0.064 0.000 0.753 55 L CB -0.606 41.293 42.059 -0.267 0.000 0.890 55 L HN 0.194 nan 8.230 nan 0.000 0.432 56 c N -1.213 117.275 118.600 -0.187 0.000 2.422 56 c HA -0.179 4.391 4.570 0.000 0.000 0.279 56 c C 2.583 176.631 174.090 -0.070 0.000 1.305 56 c CA 0.857 57.124 56.329 -0.104 0.000 1.757 56 c CB -1.297 41.170 42.510 -0.073 0.000 1.962 56 c HN 0.756 nan 8.230 nan 0.000 0.499 57 Y N 0.249 120.422 120.300 -0.212 0.000 2.163 57 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 57 Y C 2.156 177.948 175.900 -0.181 0.000 1.136 57 Y CA 1.662 59.619 58.100 -0.239 0.000 1.147 57 Y CB -0.724 37.516 38.460 -0.367 0.000 0.987 57 Y HN 0.403 nan 8.280 nan 0.000 0.509 58 Y N 0.160 120.355 120.300 -0.175 0.000 2.421 58 Y HA -0.117 4.433 4.550 0.000 0.000 0.292 58 Y C 2.015 177.784 175.900 -0.217 0.000 1.136 58 Y CA 0.946 58.906 58.100 -0.234 0.000 1.255 58 Y CB -0.619 37.798 38.460 -0.071 0.000 0.991 58 Y HN 0.187 nan 8.280 nan 0.000 0.552 59 L N -1.208 119.989 121.223 -0.042 0.000 2.599 59 L HA 0.164 4.504 4.340 0.000 0.000 0.230 59 L C 1.692 178.496 176.870 -0.110 0.000 1.141 59 L CA 0.709 55.514 54.840 -0.059 0.000 0.877 59 L CB -0.489 41.547 42.059 -0.038 0.000 1.009 59 L HN 0.393 nan 8.230 nan 0.000 0.447 60 G N 0.213 108.900 108.800 -0.189 0.000 2.147 60 G HA2 -0.300 3.660 3.960 0.000 0.000 0.244 60 G HA3 -0.300 3.660 3.960 0.000 0.000 0.244 60 G C 0.565 175.398 174.900 -0.112 0.000 1.005 60 G CA 0.280 45.271 45.100 -0.181 0.000 0.713 60 G HN 0.466 nan 8.290 nan 0.000 0.515 61 A N -0.387 122.379 122.820 -0.090 0.000 2.535 61 A HA 0.670 4.990 4.320 0.000 0.000 0.273 61 A C 1.134 178.710 177.584 -0.013 0.000 1.267 61 A CA 1.359 53.369 52.037 -0.045 0.000 0.940 61 A CB 0.110 19.087 19.000 -0.037 0.000 1.101 61 A HN 1.515 nan 8.150 nan 0.000 0.521 62 T N -3.266 111.286 114.554 -0.004 0.000 2.949 62 T HA 0.424 4.775 4.350 0.000 0.000 0.287 62 T C 0.943 175.660 174.700 0.029 0.000 1.034 62 T CA -0.168 61.948 62.100 0.026 0.000 1.018 62 T CB 1.441 70.346 68.868 0.060 0.000 1.135 62 T HN 0.267 nan 8.240 nan 0.000 0.532 63 K N 0.557 120.972 120.400 0.025 0.000 2.103 63 K HA -0.143 4.177 4.320 0.000 0.000 0.207 63 K C 1.067 177.687 176.600 0.034 0.000 1.048 63 K CA 1.901 58.200 56.287 0.020 0.000 0.930 63 K CB -0.490 32.017 32.500 0.010 0.000 0.716 63 K HN 0.685 nan 8.250 nan 0.000 0.444 64 D N 0.365 120.801 120.400 0.061 0.000 2.342 64 D HA 0.172 4.812 4.640 0.000 0.000 0.221 64 D C 0.241 176.655 176.300 0.189 0.000 1.101 64 D CA -0.231 53.822 54.000 0.088 0.000 0.837 64 D CB 0.147 40.972 40.800 0.042 0.000 0.938 64 D HN 0.339 nan 8.370 nan 0.000 0.508 65 A N 0.216 123.116 122.820 0.133 0.000 2.247 65 A HA 0.743 5.063 4.320 0.000 0.000 0.313 65 A C -0.000 177.556 177.584 -0.046 0.000 1.109 65 A CA -0.404 51.635 52.037 0.003 0.000 0.890 65 A CB 0.702 19.607 19.000 -0.160 0.000 1.239 65 A HN 0.265 nan 8.150 nan 0.000 0.506 66 A N 0.152 122.894 122.820 -0.130 0.000 2.269 66 A HA 0.470 4.790 4.320 0.000 0.000 0.302 66 A C 1.280 178.821 177.584 -0.072 0.000 1.266 66 A CA 0.261 52.252 52.037 -0.077 0.000 0.894 66 A CB -0.546 18.405 19.000 -0.082 0.000 1.147 66 A HN 1.474 nan 8.150 nan 0.000 0.537 67 T N 0.784 115.312 114.554 -0.042 0.000 2.897 67 T HA -0.229 4.121 4.350 0.000 0.000 0.271 67 T C 1.637 176.316 174.700 -0.034 0.000 1.084 67 T CA 1.715 63.794 62.100 -0.035 0.000 1.123 67 T CB -0.328 68.528 68.868 -0.021 0.000 0.865 67 T HN 0.693 nan 8.240 nan 0.000 0.496 68 K N 0.939 121.320 120.400 -0.032 0.000 2.032 68 K HA -0.050 4.270 4.320 0.000 0.000 0.209 68 K C 2.235 178.814 176.600 -0.035 0.000 1.048 68 K CA 1.674 57.945 56.287 -0.027 0.000 0.927 68 K CB -0.394 32.093 32.500 -0.021 0.000 0.712 68 K HN 0.470 nan 8.250 nan 0.000 0.441 69 I N 0.907 121.445 120.570 -0.053 0.000 2.315 69 I HA -0.242 3.928 4.170 0.000 0.000 0.248 69 I C 2.239 178.321 176.117 -0.059 0.000 1.117 69 I CA 0.337 61.599 61.300 -0.062 0.000 1.404 69 I CB -0.190 37.752 38.000 -0.096 0.000 1.071 69 I HN 0.208 nan 8.210 nan 0.000 0.419 70 L N 0.337 121.521 121.223 -0.064 0.000 2.043 70 L HA -0.259 4.081 4.340 0.000 0.000 0.212 70 L C 2.633 179.480 176.870 -0.038 0.000 1.075 70 L CA 1.991 56.797 54.840 -0.057 0.000 0.752 70 L CB -0.767 41.261 42.059 -0.052 0.000 0.891 70 L HN 0.175 nan 8.230 nan 0.000 0.432 71 S N -1.225 114.458 115.700 -0.027 0.000 2.402 71 S HA -0.131 4.339 4.470 0.000 0.000 0.229 71 S C 1.781 176.375 174.600 -0.009 0.000 1.021 71 S CA 0.905 59.096 58.200 -0.014 0.000 0.974 71 S CB -0.295 62.898 63.200 -0.011 0.000 0.800 71 S HN 0.522 nan 8.310 nan 0.000 0.484 72 E N 0.588 120.779 120.200 -0.015 0.000 2.347 72 E HA 0.011 4.361 4.350 0.000 0.000 0.196 72 E C 1.924 178.521 176.600 -0.005 0.000 1.008 72 E CA 0.474 56.869 56.400 -0.009 0.000 0.852 72 E CB -0.079 29.612 29.700 -0.015 0.000 0.783 72 E HN 0.446 nan 8.360 nan 0.000 0.505 73 V N 0.690 120.596 119.914 -0.014 0.000 2.581 73 V HA -0.122 3.998 4.120 0.000 0.000 0.240 73 V C 2.518 178.616 176.094 0.006 0.000 1.054 73 V CA 1.809 64.101 62.300 -0.013 0.000 1.076 73 V CB -0.373 31.423 31.823 -0.046 0.000 0.748 73 V HN 0.349 nan 8.190 nan 0.000 0.474 74 T N -1.310 113.244 114.554 -0.000 0.000 2.904 74 T HA -0.152 4.199 4.350 0.000 0.000 0.267 74 T C 1.954 176.679 174.700 0.043 0.000 1.059 74 T CA 1.022 63.135 62.100 0.022 0.000 1.137 74 T CB -0.279 68.593 68.868 0.006 0.000 0.879 74 T HN 0.332 nan 8.240 nan 0.000 0.467 75 R N 1.691 122.209 120.500 0.029 0.000 2.070 75 R HA 0.000 4.341 4.340 0.000 0.000 0.233 75 R C -0.375 175.952 176.300 0.045 0.000 1.137 75 R CA 1.784 57.903 56.100 0.032 0.000 0.945 75 R CB -1.415 28.897 30.300 0.020 0.000 0.845 75 R HN 0.399 nan 8.270 nan 0.000 0.430 76 P HA -0.116 nan 4.420 nan 0.000 0.218 76 P C 1.119 178.494 177.300 0.126 0.000 1.149 76 P CA 1.466 64.612 63.100 0.076 0.000 0.817 76 P CB -0.051 31.695 31.700 0.077 0.000 0.785 77 M N -0.338 119.362 119.600 0.168 0.000 2.213 77 M HA -0.123 4.358 4.480 0.000 0.000 0.263 77 M C 2.181 178.614 176.300 0.222 0.000 1.062 77 M CA 2.069 57.560 55.300 0.318 0.000 1.105 77 M CB -0.903 31.887 32.600 0.317 0.000 1.385 77 M HN 0.030 nan 8.290 nan 0.000 0.417 78 S N 0.257 116.021 115.700 0.106 0.000 2.442 78 S HA -0.068 4.402 4.470 0.000 0.000 0.236 78 S C 1.367 175.874 174.600 -0.156 0.000 1.007 78 S CA 1.115 59.334 58.200 0.032 0.000 0.965 78 S CB -0.878 62.345 63.200 0.039 0.000 0.773 78 S HN 0.473 nan 8.310 nan 0.000 0.504 79 V N -2.647 117.191 119.914 -0.127 0.000 3.271 79 V HA 0.412 4.532 4.120 0.000 0.000 0.327 79 V C 0.260 176.294 176.094 -0.100 0.000 1.389 79 V CA -0.436 61.789 62.300 -0.124 0.000 1.156 79 V CB -1.752 30.067 31.823 -0.008 0.000 1.103 79 V HN 0.581 nan 8.190 nan 0.000 0.453 80 H N -1.332 117.737 119.070 -0.002 0.000 2.820 80 H HA -0.211 4.345 4.556 0.000 0.000 0.295 80 H C 0.525 175.832 175.328 -0.035 0.000 1.187 80 H CA 1.097 57.052 56.048 -0.156 0.000 1.144 80 H CB -1.287 28.262 29.762 -0.354 0.000 1.354 80 H HN 0.709 nan 8.280 nan 0.000 0.395 81 M N 2.049 121.750 119.600 0.167 0.000 2.261 81 M HA 0.083 4.563 4.480 0.000 0.000 0.350 81 M C -1.879 174.570 176.300 0.248 0.000 1.343 81 M CA -0.579 54.822 55.300 0.168 0.000 1.003 81 M CB 0.564 33.252 32.600 0.146 0.000 1.848 81 M HN -0.166 nan 8.290 nan 0.000 0.456 82 P HA -0.010 nan 4.420 nan 0.000 0.264 82 P C -0.386 177.048 177.300 0.223 0.000 1.183 82 P CA 0.244 63.458 63.100 0.190 0.000 0.763 82 P CB 0.584 32.349 31.700 0.107 0.000 0.807 83 A N 3.659 126.638 122.820 0.265 0.000 1.940 83 A HA -0.257 4.063 4.320 0.000 0.000 0.219 83 A C 2.012 179.664 177.584 0.113 0.000 1.176 83 A CA 2.097 54.239 52.037 0.175 0.000 0.631 83 A CB -1.242 17.851 19.000 0.154 0.000 0.814 83 A HN 0.539 nan 8.150 nan 0.000 0.446 84 M N 0.112 119.775 119.600 0.105 0.000 2.117 84 M HA -0.136 4.344 4.480 0.000 0.000 0.262 84 M C 1.775 178.111 176.300 0.061 0.000 1.065 84 M CA 2.016 57.361 55.300 0.074 0.000 1.114 84 M CB -0.418 32.221 32.600 0.065 0.000 1.361 84 M HN 0.385 nan 8.290 nan 0.000 0.408 85 K N -0.294 120.148 120.400 0.069 0.000 2.097 85 K HA -0.058 4.262 4.320 0.000 0.000 0.205 85 K C 1.918 178.548 176.600 0.051 0.000 1.050 85 K CA 1.619 57.940 56.287 0.056 0.000 0.938 85 K CB -0.396 32.140 32.500 0.060 0.000 0.718 85 K HN 0.417 nan 8.250 nan 0.000 0.442 86 I N 0.912 121.522 120.570 0.067 0.000 2.179 86 I HA -0.355 3.816 4.170 0.000 0.000 0.242 86 I C 2.385 178.518 176.117 0.026 0.000 1.088 86 I CA 1.026 62.355 61.300 0.049 0.000 1.357 86 I CB -0.596 37.437 38.000 0.054 0.000 1.051 86 I HN 0.241 nan 8.210 nan 0.000 0.409 87 c N 0.673 119.291 118.600 0.030 0.000 2.413 87 c HA -0.134 4.436 4.570 0.000 0.000 0.276 87 c C 2.727 176.814 174.090 -0.004 0.000 1.248 87 c CA 0.633 56.970 56.329 0.012 0.000 1.742 87 c CB -1.031 41.493 42.510 0.024 0.000 2.017 87 c HN 0.494 nan 8.230 nan 0.000 0.481 88 E N 0.940 121.145 120.200 0.007 0.000 2.106 88 E HA -0.175 4.175 4.350 0.000 0.000 0.192 88 E C 2.156 178.752 176.600 -0.007 0.000 0.984 88 E CA 0.797 57.197 56.400 -0.001 0.000 0.806 88 E CB -0.471 29.234 29.700 0.009 0.000 0.750 88 E HN 0.660 nan 8.360 nan 0.000 0.458 89 K N 0.918 121.318 120.400 0.001 0.000 2.032 89 K HA -0.124 4.197 4.320 0.000 0.000 0.209 89 K C 2.224 178.813 176.600 -0.017 0.000 1.048 89 K CA 1.004 57.289 56.287 -0.003 0.000 0.927 89 K CB -0.101 32.403 32.500 0.006 0.000 0.712 89 K HN 0.088 nan 8.250 nan 0.000 0.441 90 L N 0.660 121.869 121.223 -0.024 0.000 2.217 90 L HA -0.083 4.257 4.340 0.000 0.000 0.211 90 L C 2.568 179.396 176.870 -0.070 0.000 1.107 90 L CA 0.759 55.574 54.840 -0.042 0.000 0.783 90 L CB -0.338 41.696 42.059 -0.042 0.000 0.919 90 L HN 0.223 nan 8.230 nan 0.000 0.442 91 K N 0.595 120.954 120.400 -0.068 0.000 2.152 91 K HA -0.186 4.134 4.320 0.000 0.000 0.206 91 K C 1.971 178.529 176.600 -0.070 0.000 1.048 91 K CA 1.107 57.343 56.287 -0.085 0.000 0.933 91 K CB 0.192 32.655 32.500 -0.061 0.000 0.721 91 K HN 0.141 nan 8.250 nan 0.000 0.447 92 K N 0.598 120.970 120.400 -0.047 0.000 2.209 92 K HA -0.104 4.216 4.320 0.000 0.000 0.204 92 K C 2.025 178.604 176.600 -0.036 0.000 1.048 92 K CA 0.899 57.166 56.287 -0.035 0.000 0.940 92 K CB -0.124 32.362 32.500 -0.022 0.000 0.729 92 K HN 0.263 nan 8.250 nan 0.000 0.451 93 L N 0.217 121.414 121.223 -0.043 0.000 2.051 93 L HA 0.011 4.351 4.340 0.000 0.000 0.202 93 L C 0.907 177.751 176.870 -0.044 0.000 1.097 93 L CA 0.746 55.565 54.840 -0.034 0.000 0.762 93 L CB -0.186 41.855 42.059 -0.030 0.000 0.913 93 L HN 0.041 nan 8.230 nan 0.000 0.447 94 D N -0.526 119.823 120.400 -0.086 0.000 2.471 94 D HA 0.121 4.761 4.640 0.000 0.000 0.245 94 D C 0.785 176.946 176.300 -0.231 0.000 1.116 94 D CA -0.079 53.845 54.000 -0.126 0.000 0.853 94 D CB 1.738 42.482 40.800 -0.093 0.000 1.123 94 D HN 0.098 nan 8.370 nan 0.000 0.540 95 S N 3.174 118.779 115.700 -0.159 0.000 2.442 95 S HA -0.185 4.286 4.470 0.000 0.000 0.236 95 S C 1.488 175.962 174.600 -0.210 0.000 1.007 95 S CA 0.553 58.661 58.200 -0.153 0.000 0.965 95 S CB -0.010 63.136 63.200 -0.088 0.000 0.773 95 S HN 0.458 nan 8.310 nan 0.000 0.504 96 Q N 1.055 120.692 119.800 -0.271 0.000 2.234 96 Q HA -0.001 4.339 4.340 0.000 0.000 0.206 96 Q C 2.008 177.784 176.000 -0.374 0.000 0.980 96 Q CA 1.092 56.738 55.803 -0.262 0.000 0.869 96 Q CB -0.665 27.974 28.738 -0.165 0.000 0.912 96 Q HN 0.728 nan 8.270 nan 0.000 0.436 97 I N -0.395 119.772 120.570 -0.672 0.000 2.315 97 I HA -0.321 3.849 4.170 0.000 0.000 0.251 97 I C 1.274 177.287 176.117 -0.174 0.000 1.125 97 I CA 1.140 62.167 61.300 -0.455 0.000 1.392 97 I CB 0.117 37.875 38.000 -0.403 0.000 1.065 97 I HN 0.159 nan 8.210 nan 0.000 0.424 98 c N 0.461 118.971 118.600 -0.151 0.000 2.791 98 c HA 0.147 4.717 4.570 0.000 0.000 0.270 98 c C 1.882 175.938 174.090 -0.057 0.000 1.257 98 c CA -0.146 56.136 56.329 -0.078 0.000 1.699 98 c CB -1.023 41.449 42.510 -0.063 0.000 1.904 98 c HN 0.487 nan 8.230 nan 0.000 0.603 99 E N 0.266 120.423 120.200 -0.071 0.000 2.481 99 E HA 0.176 4.526 4.350 0.000 0.000 0.198 99 E C 0.034 176.610 176.600 -0.040 0.000 1.027 99 E CA -0.165 56.207 56.400 -0.046 0.000 0.900 99 E CB 0.248 29.921 29.700 -0.046 0.000 0.993 99 E HN 0.581 nan 8.360 nan 0.000 0.482 100 L N 2.113 123.304 121.223 -0.053 0.000 2.559 100 L HA 0.008 4.348 4.340 0.000 0.000 0.282 100 L C 0.221 177.040 176.870 -0.086 0.000 1.232 100 L CA 0.869 55.664 54.840 -0.075 0.000 0.885 100 L CB 0.153 42.145 42.059 -0.111 0.000 1.131 100 L HN -0.091 nan 8.230 nan 0.000 0.498 101 K N 2.816 123.165 120.400 -0.085 0.000 2.422 101 K HA 0.415 4.735 4.320 0.000 0.000 0.251 101 K C -1.243 175.323 176.600 -0.058 0.000 0.933 101 K CA -0.893 55.369 56.287 -0.041 0.000 0.798 101 K CB 1.998 34.512 32.500 0.023 0.000 1.238 101 K HN 0.144 nan 8.250 nan 0.000 0.428 102 Y N 1.450 121.759 120.300 0.014 0.000 2.457 102 Y HA -0.035 4.516 4.550 0.000 0.000 0.341 102 Y C 0.929 176.834 175.900 0.009 0.000 1.240 102 Y CA 0.163 58.269 58.100 0.011 0.000 1.437 102 Y CB 0.396 38.865 38.460 0.016 0.000 1.328 102 Y HN 0.455 nan 8.280 nan 0.000 0.588 103 E N 2.228 122.535 120.200 0.178 0.000 2.558 103 E HA -0.146 4.204 4.350 0.000 0.000 0.255 103 E C 0.881 177.534 176.600 0.089 0.000 0.968 103 E CA 0.113 56.573 56.400 0.099 0.000 0.939 103 E CB 0.612 30.358 29.700 0.076 0.000 0.921 103 E HN 0.571 nan 8.360 nan 0.000 0.477 104 K N 2.593 123.030 120.400 0.062 0.000 1.984 104 K HA -0.134 4.186 4.320 0.000 0.000 0.209 104 K C 0.862 177.482 176.600 0.033 0.000 1.046 104 K CA 1.285 57.600 56.287 0.047 0.000 0.934 104 K CB -0.052 32.469 32.500 0.036 0.000 0.717 104 K HN 0.711 nan 8.250 nan 0.000 0.438 105 T N 0.000 114.571 114.554 0.028 0.000 3.816 105 T HA 0.000 4.350 4.350 0.000 0.000 0.228 105 T CA 0.000 62.112 62.100 0.020 0.000 1.349 105 T CB 0.000 68.880 68.868 0.021 0.000 0.612 105 T HN 0.000 nan 8.240 nan 0.000 0.658