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 1fzp_1_B DATA FIRST_RESID 2 DATA SEQUENCE AITKINDCFE LLSMVTYADK LKSLIKKEFS ISFEEFAVLT YISENKEKEY DATA SEQUENCE YLKDIXXXXX XXXXXVVKAV KILSQEDYFD KKRNEHDERT VLILVNAQQR DATA SEQUENCE KKIESLLSRV NKRIT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 I N -0.294 120.282 120.570 0.010 0.000 3.641 3 I HA 0.286 4.453 4.170 -0.005 0.000 0.267 3 I C 0.700 176.824 176.117 0.012 0.000 1.330 3 I CA 1.936 63.244 61.300 0.013 0.000 1.274 3 I CB -0.048 37.962 38.000 0.016 0.000 1.360 3 I HN 0.922 nan 8.210 nan 0.000 0.641 4 T N -0.713 113.851 114.554 0.016 0.000 3.714 4 T HA 0.193 4.540 4.350 -0.005 0.000 0.244 4 T C 0.881 175.591 174.700 0.017 0.000 0.900 4 T CA -0.262 61.844 62.100 0.011 0.000 1.114 4 T CB -0.221 68.653 68.868 0.009 0.000 1.072 4 T HN 0.511 nan 8.240 nan 0.000 0.379 5 K N 1.808 122.229 120.400 0.034 0.000 2.413 5 K HA 0.382 4.699 4.320 -0.005 0.000 0.204 5 K C 0.495 177.149 176.600 0.089 0.000 1.041 5 K CA -0.191 56.134 56.287 0.064 0.000 1.082 5 K CB 0.204 32.751 32.500 0.077 0.000 0.871 5 K HN 0.610 nan 8.250 nan 0.000 0.535 6 I N -0.155 120.450 120.570 0.059 0.000 2.856 6 I HA 0.050 4.217 4.170 -0.005 0.000 0.312 6 I C -0.633 175.517 176.117 0.055 0.000 1.186 6 I CA 0.584 61.916 61.300 0.052 0.000 2.036 6 I CB -0.627 37.393 38.000 0.034 0.000 1.589 6 I HN -0.090 nan 8.210 nan 0.000 0.968 7 N N 3.625 122.372 118.700 0.079 0.000 2.609 7 N HA 0.026 4.763 4.740 -0.005 0.000 0.251 7 N C -1.414 174.154 175.510 0.098 0.000 1.526 7 N CA -0.424 52.673 53.050 0.077 0.000 0.931 7 N CB 0.420 38.953 38.487 0.076 0.000 1.460 7 N HN 0.671 nan 8.380 nan 0.000 0.526 8 D N 0.339 120.770 120.400 0.052 0.000 2.493 8 D HA 0.069 4.706 4.640 -0.005 0.000 0.240 8 D C 0.778 177.070 176.300 -0.013 0.000 1.142 8 D CA -0.033 53.961 54.000 -0.011 0.000 0.872 8 D CB 0.737 41.518 40.800 -0.032 0.000 1.173 8 D HN 0.347 nan 8.370 nan 0.000 0.467 9 C N 0.533 119.806 119.300 -0.044 0.000 3.277 9 C HA 0.686 5.143 4.460 -0.005 0.000 0.367 9 C C 1.234 176.215 174.990 -0.016 0.000 1.949 9 C CA -0.774 58.126 59.018 -0.196 0.000 1.428 9 C CB 0.185 27.732 27.740 -0.321 0.000 2.409 9 C HN 0.512 nan 8.230 nan 0.000 0.460 10 F N 1.390 121.344 119.950 0.007 0.000 2.103 10 F HA 0.213 4.739 4.527 -0.001 0.000 0.278 10 F C 2.492 178.299 175.800 0.012 0.000 1.176 10 F CA 1.319 59.325 58.000 0.010 0.000 1.116 10 F CB -1.789 37.217 39.000 0.010 0.000 1.030 10 F HN 0.674 nan 8.300 nan 0.000 0.498 11 E N 1.389 121.683 120.200 0.157 0.000 2.068 11 E HA -0.259 4.088 4.350 -0.005 0.000 0.207 11 E C 2.205 178.825 176.600 0.033 0.000 1.032 11 E CA 1.991 58.438 56.400 0.078 0.000 0.839 11 E CB -0.968 28.758 29.700 0.044 0.000 0.758 11 E HN 0.380 nan 8.360 nan 0.000 0.457 12 L N 0.734 121.954 121.223 -0.005 0.000 2.079 12 L HA -0.177 4.160 4.340 -0.005 0.000 0.210 12 L C 2.301 179.175 176.870 0.007 0.000 1.081 12 L CA 1.196 56.027 54.840 -0.015 0.000 0.752 12 L CB -0.276 41.758 42.059 -0.041 0.000 0.896 12 L HN 0.290 nan 8.230 nan 0.000 0.433 13 L N -0.590 120.649 121.223 0.027 0.000 1.925 13 L HA -0.337 4.000 4.340 -0.005 0.000 0.232 13 L C 2.746 179.655 176.870 0.066 0.000 1.089 13 L CA 2.059 56.930 54.840 0.051 0.000 0.806 13 L CB -0.921 41.172 42.059 0.057 0.000 0.899 13 L HN 0.349 nan 8.230 nan 0.000 0.435 14 S N -0.760 114.996 115.700 0.093 0.000 2.407 14 S HA -0.307 4.160 4.470 -0.005 0.000 0.235 14 S C 1.918 176.597 174.600 0.132 0.000 1.036 14 S CA 2.003 60.276 58.200 0.121 0.000 1.013 14 S CB -0.261 63.027 63.200 0.147 0.000 0.820 14 S HN 0.319 nan 8.310 nan 0.000 0.476 15 M N 1.594 121.231 119.600 0.062 0.000 2.084 15 M HA -0.055 4.422 4.480 -0.005 0.000 0.259 15 M C 1.998 178.299 176.300 0.001 0.000 1.072 15 M CA 1.992 57.280 55.300 -0.020 0.000 1.107 15 M CB -1.112 31.459 32.600 -0.047 0.000 1.299 15 M HN 0.233 nan 8.290 nan 0.000 0.413 16 V N -0.712 119.210 119.914 0.014 0.000 2.282 16 V HA -0.344 3.773 4.120 -0.005 0.000 0.249 16 V C 2.302 178.430 176.094 0.057 0.000 1.057 16 V CA 2.427 64.738 62.300 0.019 0.000 1.032 16 V CB -1.696 30.133 31.823 0.010 0.000 0.645 16 V HN 0.571 nan 8.190 nan 0.000 0.447 17 T N -1.191 113.411 114.554 0.079 0.000 2.674 17 T HA -0.247 4.100 4.350 -0.005 0.000 0.265 17 T C 1.721 176.516 174.700 0.158 0.000 1.039 17 T CA 2.061 64.219 62.100 0.096 0.000 1.150 17 T CB -0.421 68.500 68.868 0.088 0.000 0.864 17 T HN 0.680 nan 8.240 nan 0.000 0.427 18 Y N 1.121 121.433 120.300 0.020 0.000 2.315 18 Y HA -0.138 4.409 4.550 -0.005 0.000 0.288 18 Y C 2.368 178.291 175.900 0.038 0.000 1.154 18 Y CA 0.690 58.802 58.100 0.021 0.000 1.229 18 Y CB -0.142 38.329 38.460 0.018 0.000 0.980 18 Y HN 0.241 nan 8.280 nan 0.000 0.540 19 A N 0.332 123.282 122.820 0.217 0.000 1.861 19 A HA -0.127 4.190 4.320 -0.005 0.000 0.212 19 A C 1.534 179.205 177.584 0.145 0.000 1.199 19 A CA 1.474 53.589 52.037 0.131 0.000 0.613 19 A CB -0.802 18.209 19.000 0.017 0.000 0.846 19 A HN 0.515 nan 8.150 nan 0.000 0.446 20 D N -0.605 119.861 120.400 0.110 0.000 2.354 20 D HA -0.122 4.515 4.640 -0.005 0.000 0.216 20 D C 1.824 178.193 176.300 0.114 0.000 0.970 20 D CA 1.217 55.275 54.000 0.096 0.000 0.905 20 D CB 0.151 40.991 40.800 0.067 0.000 0.903 20 D HN 0.326 nan 8.370 nan 0.000 0.508 21 K N 0.672 121.154 120.400 0.138 0.000 2.020 21 K HA 0.013 4.330 4.320 -0.005 0.000 0.206 21 K C 1.696 178.393 176.600 0.162 0.000 1.038 21 K CA 0.813 57.173 56.287 0.122 0.000 0.947 21 K CB -0.515 32.035 32.500 0.084 0.000 0.744 21 K HN 0.197 nan 8.250 nan 0.000 0.442 22 L N -0.544 120.811 121.223 0.220 0.000 2.465 22 L HA 0.202 4.539 4.340 -0.005 0.000 0.224 22 L C 2.019 179.013 176.870 0.207 0.000 1.145 22 L CA 1.155 56.141 54.840 0.243 0.000 0.834 22 L CB -0.409 41.860 42.059 0.349 0.000 0.944 22 L HN -0.027 nan 8.230 nan 0.000 0.451 23 K N 0.963 121.518 120.400 0.257 0.000 2.025 23 K HA -0.117 4.200 4.320 -0.005 0.000 0.207 23 K C 2.424 179.183 176.600 0.265 0.000 1.049 23 K CA 1.800 58.300 56.287 0.356 0.000 0.933 23 K CB -0.124 32.521 32.500 0.242 0.000 0.714 23 K HN 0.625 nan 8.250 nan 0.000 0.438 24 S N 1.209 117.019 115.700 0.183 0.000 2.371 24 S HA -0.122 4.345 4.470 -0.005 0.000 0.224 24 S C 2.056 176.733 174.600 0.128 0.000 1.029 24 S CA 0.617 58.903 58.200 0.142 0.000 0.978 24 S CB -0.553 62.712 63.200 0.108 0.000 0.833 24 S HN 0.245 nan 8.310 nan 0.000 0.466 25 L N 0.817 122.119 121.223 0.131 0.000 2.013 25 L HA -0.058 4.279 4.340 -0.005 0.000 0.212 25 L C 2.177 179.110 176.870 0.105 0.000 1.073 25 L CA 1.667 56.576 54.840 0.115 0.000 0.753 25 L CB -0.400 41.770 42.059 0.185 0.000 0.890 25 L HN 0.246 nan 8.230 nan 0.000 0.432 26 I N -0.710 119.950 120.570 0.150 0.000 2.761 26 I HA -0.202 3.965 4.170 -0.005 0.000 0.261 26 I C 2.359 178.691 176.117 0.359 0.000 1.198 26 I CA 0.964 62.470 61.300 0.344 0.000 1.482 26 I CB -0.329 37.655 38.000 -0.027 0.000 1.100 26 I HN 0.197 nan 8.210 nan 0.000 0.445 27 K N 1.007 121.533 120.400 0.210 0.000 1.985 27 K HA -0.181 4.136 4.320 -0.005 0.000 0.210 27 K C 2.080 178.775 176.600 0.158 0.000 1.047 27 K CA 1.472 57.874 56.287 0.191 0.000 0.932 27 K CB 0.055 32.653 32.500 0.164 0.000 0.716 27 K HN 0.159 nan 8.250 nan 0.000 0.439 28 K N 0.221 120.680 120.400 0.097 0.000 2.001 28 K HA -0.180 4.137 4.320 -0.005 0.000 0.208 28 K C 2.149 178.743 176.600 -0.010 0.000 1.048 28 K CA 1.530 57.842 56.287 0.041 0.000 0.932 28 K CB -0.254 32.251 32.500 0.008 0.000 0.715 28 K HN 0.126 nan 8.250 nan 0.000 0.437 29 E N 0.186 120.321 120.200 -0.109 0.000 2.267 29 E HA -0.145 4.202 4.350 -0.005 0.000 0.197 29 E C 0.347 176.657 176.600 -0.483 0.000 0.998 29 E CA 1.175 57.323 56.400 -0.420 0.000 0.830 29 E CB 0.148 29.436 29.700 -0.686 0.000 0.751 29 E HN 0.284 nan 8.360 nan 0.000 0.491 30 F N -3.039 116.913 119.950 0.003 0.000 4.325 30 F HA 0.371 4.895 4.527 -0.005 0.000 0.323 30 F C 1.190 176.996 175.800 0.009 0.000 1.230 30 F CA -0.535 57.471 58.000 0.011 0.000 0.897 30 F CB -0.899 38.118 39.000 0.027 0.000 1.899 30 F HN -0.203 nan 8.300 nan 0.000 0.484 31 S N 1.777 117.611 115.700 0.223 0.000 3.272 31 S HA 0.128 4.595 4.470 -0.005 0.000 0.265 31 S C 0.932 175.598 174.600 0.111 0.000 1.555 31 S CA 1.760 60.005 58.200 0.075 0.000 1.236 31 S CB -0.431 62.739 63.200 -0.050 0.000 0.637 31 S HN 1.081 nan 8.310 nan 0.000 0.397 32 I N -3.921 116.704 120.570 0.091 0.000 4.962 32 I HA 0.040 4.207 4.170 -0.005 0.000 0.402 32 I C 1.502 177.702 176.117 0.140 0.000 0.942 32 I CA 0.363 61.739 61.300 0.127 0.000 1.538 32 I CB -0.970 37.090 38.000 0.101 0.000 2.659 32 I HN 0.602 nan 8.210 nan 0.000 0.824 33 S N 1.441 117.188 115.700 0.077 0.000 2.462 33 S HA -0.111 4.356 4.470 -0.005 0.000 0.243 33 S C 1.683 176.365 174.600 0.136 0.000 1.003 33 S CA 1.212 59.438 58.200 0.045 0.000 0.970 33 S CB -1.002 62.103 63.200 -0.158 0.000 0.762 33 S HN 0.578 nan 8.310 nan 0.000 0.510 34 F N 2.116 122.073 119.950 0.012 0.000 2.102 34 F HA -0.037 4.487 4.527 -0.005 0.000 0.298 34 F C 2.668 178.542 175.800 0.124 0.000 1.105 34 F CA 1.634 59.687 58.000 0.087 0.000 1.239 34 F CB -0.159 38.896 39.000 0.092 0.000 0.991 34 F HN 0.252 nan 8.300 nan 0.000 0.474 35 E N 0.197 120.544 120.200 0.245 0.000 2.268 35 E HA -0.172 4.175 4.350 -0.005 0.000 0.195 35 E C 1.823 178.487 176.600 0.106 0.000 0.995 35 E CA 1.231 57.717 56.400 0.142 0.000 0.836 35 E CB -0.021 29.764 29.700 0.140 0.000 0.763 35 E HN 0.383 nan 8.360 nan 0.000 0.491 36 E N -0.393 119.898 120.200 0.152 0.000 2.038 36 E HA -0.072 4.275 4.350 -0.005 0.000 0.190 36 E C 1.861 178.595 176.600 0.223 0.000 0.967 36 E CA 0.422 56.928 56.400 0.177 0.000 0.816 36 E CB -0.860 28.971 29.700 0.220 0.000 0.784 36 E HN 0.235 nan 8.360 nan 0.000 0.456 37 F N 2.167 122.121 119.950 0.007 0.000 2.087 37 F HA -0.208 4.316 4.527 -0.005 0.000 0.299 37 F C 2.481 178.219 175.800 -0.104 0.000 1.100 37 F CA 1.086 59.066 58.000 -0.032 0.000 1.226 37 F CB -1.105 37.878 39.000 -0.027 0.000 0.983 37 F HN 0.037 nan 8.300 nan 0.000 0.479 38 A N -0.592 122.220 122.820 -0.014 0.000 1.892 38 A HA -0.220 4.097 4.320 -0.005 0.000 0.218 38 A C 2.448 179.999 177.584 -0.056 0.000 1.188 38 A CA 2.287 54.248 52.037 -0.126 0.000 0.631 38 A CB -1.447 17.427 19.000 -0.210 0.000 0.822 38 A HN 0.294 nan 8.150 nan 0.000 0.447 39 V N 0.206 120.112 119.914 -0.015 0.000 2.591 39 V HA -0.095 4.022 4.120 -0.005 0.000 0.249 39 V C 2.124 178.241 176.094 0.040 0.000 1.053 39 V CA 1.599 63.899 62.300 0.000 0.000 1.068 39 V CB -0.332 31.491 31.823 0.001 0.000 0.689 39 V HN 0.587 nan 8.190 nan 0.000 0.462 40 L N 1.685 122.923 121.223 0.025 0.000 2.171 40 L HA -0.215 4.122 4.340 -0.005 0.000 0.216 40 L C 2.452 179.304 176.870 -0.030 0.000 1.084 40 L CA 3.139 57.973 54.840 -0.010 0.000 0.771 40 L CB -1.733 40.274 42.059 -0.086 0.000 0.890 40 L HN 0.696 nan 8.230 nan 0.000 0.437 41 T N -3.439 111.094 114.554 -0.034 0.000 3.320 41 T HA -0.198 4.149 4.350 -0.005 0.000 0.258 41 T C 1.126 175.860 174.700 0.057 0.000 1.176 41 T CA 1.142 63.226 62.100 -0.026 0.000 1.037 41 T CB -0.497 68.354 68.868 -0.028 0.000 0.958 41 T HN 0.682 nan 8.240 nan 0.000 0.545 42 Y N -0.749 119.516 120.300 -0.058 0.000 2.438 42 Y HA 0.534 5.081 4.550 -0.005 0.000 0.274 42 Y C -0.026 175.855 175.900 -0.033 0.000 1.085 42 Y CA -0.833 57.243 58.100 -0.041 0.000 1.199 42 Y CB 1.095 39.535 38.460 -0.033 0.000 1.317 42 Y HN 0.199 nan 8.280 nan 0.000 0.545 43 I N 0.637 121.316 120.570 0.181 0.000 2.647 43 I HA 0.192 4.359 4.170 -0.005 0.000 0.295 43 I C 0.681 176.823 176.117 0.042 0.000 1.078 43 I CA -0.438 60.932 61.300 0.117 0.000 1.048 43 I CB 2.303 40.420 38.000 0.195 0.000 1.239 43 I HN 0.077 nan 8.210 nan 0.000 0.421 44 S N 2.418 118.128 115.700 0.016 0.000 2.556 44 S HA 0.150 4.617 4.470 -0.005 0.000 0.216 44 S C 0.976 175.590 174.600 0.023 0.000 0.970 44 S CA 0.128 58.330 58.200 0.003 0.000 0.912 44 S CB 0.156 63.346 63.200 -0.018 0.000 0.790 44 S HN 0.638 nan 8.310 nan 0.000 0.504 45 E N 2.278 122.502 120.200 0.040 0.000 2.460 45 E HA 0.041 4.388 4.350 -0.005 0.000 0.200 45 E C 1.200 177.841 176.600 0.068 0.000 1.011 45 E CA 0.419 56.847 56.400 0.045 0.000 0.912 45 E CB -0.112 29.612 29.700 0.039 0.000 0.953 45 E HN 0.832 nan 8.360 nan 0.000 0.494 46 N N 1.221 119.969 118.700 0.080 0.000 2.348 46 N HA -0.203 4.534 4.740 -0.005 0.000 0.185 46 N C 1.267 176.859 175.510 0.137 0.000 1.019 46 N CA 1.072 54.186 53.050 0.107 0.000 0.880 46 N CB -0.396 38.160 38.487 0.115 0.000 0.965 46 N HN 0.070 nan 8.380 nan 0.000 0.437 47 K N -0.594 119.875 120.400 0.115 0.000 2.362 47 K HA -0.076 4.241 4.320 -0.005 0.000 0.200 47 K C 1.371 178.061 176.600 0.149 0.000 1.046 47 K CA 0.849 57.216 56.287 0.134 0.000 0.952 47 K CB 0.028 32.567 32.500 0.066 0.000 0.753 47 K HN 0.151 nan 8.250 nan 0.000 0.466 48 E N 2.817 123.087 120.200 0.116 0.000 1.999 48 E HA -0.171 4.176 4.350 -0.005 0.000 0.194 48 E C 1.610 178.318 176.600 0.180 0.000 0.995 48 E CA 1.740 58.204 56.400 0.107 0.000 0.825 48 E CB -0.102 29.631 29.700 0.055 0.000 0.777 48 E HN 0.339 nan 8.360 nan 0.000 0.459 49 K N 0.875 121.396 120.400 0.201 0.000 2.442 49 K HA -0.094 4.223 4.320 -0.005 0.000 0.198 49 K C 1.961 178.705 176.600 0.241 0.000 1.044 49 K CA 1.089 57.552 56.287 0.293 0.000 0.948 49 K CB -0.046 32.593 32.500 0.232 0.000 0.762 49 K HN 0.085 nan 8.250 nan 0.000 0.472 50 E N 1.266 121.606 120.200 0.233 0.000 2.035 50 E HA -0.246 4.101 4.350 -0.005 0.000 0.204 50 E C 1.525 178.325 176.600 0.334 0.000 1.025 50 E CA 1.802 58.367 56.400 0.275 0.000 0.835 50 E CB -0.295 29.596 29.700 0.318 0.000 0.764 50 E HN 0.603 nan 8.360 nan 0.000 0.457 51 Y N -0.975 119.421 120.300 0.160 0.000 2.457 51 Y HA -0.131 4.416 4.550 -0.005 0.000 0.292 51 Y C 2.152 178.161 175.900 0.182 0.000 1.125 51 Y CA 0.685 58.872 58.100 0.144 0.000 1.254 51 Y CB 0.006 38.536 38.460 0.117 0.000 1.012 51 Y HN 0.243 nan 8.280 nan 0.000 0.555 52 Y N -0.944 119.403 120.300 0.079 0.000 2.403 52 Y HA -0.245 4.302 4.550 -0.005 0.000 0.291 52 Y C 1.543 177.423 175.900 -0.032 0.000 1.143 52 Y CA 0.302 58.414 58.100 0.021 0.000 1.257 52 Y CB 0.248 38.733 38.460 0.042 0.000 0.984 52 Y HN 0.100 nan 8.280 nan 0.000 0.550 53 L N -0.634 120.581 121.223 -0.012 0.000 2.445 53 L HA 0.013 4.350 4.340 -0.005 0.000 0.207 53 L C 1.804 178.571 176.870 -0.173 0.000 1.053 53 L CA 0.918 55.687 54.840 -0.119 0.000 0.841 53 L CB -0.902 41.120 42.059 -0.061 0.000 1.074 53 L HN -0.024 nan 8.230 nan 0.000 0.479 54 K N 0.300 120.561 120.400 -0.231 0.000 2.640 54 K HA -0.196 4.121 4.320 -0.005 0.000 0.193 54 K C 1.054 177.354 176.600 -0.499 0.000 1.036 54 K CA 1.176 57.231 56.287 -0.386 0.000 0.962 54 K CB 0.022 32.280 32.500 -0.404 0.000 0.791 54 K HN 0.361 nan 8.250 nan 0.000 0.491 55 D N -1.886 118.291 120.400 -0.372 0.000 2.412 55 D HA 0.153 4.790 4.640 -0.005 0.000 0.298 55 D C 0.150 176.356 176.300 -0.157 0.000 1.136 55 D CA -0.032 53.810 54.000 -0.264 0.000 0.988 55 D CB 0.512 41.169 40.800 -0.239 0.000 1.712 55 D HN 0.057 nan 8.370 nan 0.000 0.503 68 V N 2.532 122.442 119.914 -0.006 0.000 2.273 68 V HA -0.107 4.010 4.120 -0.005 0.000 0.242 68 V C 2.583 178.665 176.094 -0.020 0.000 1.035 68 V CA 2.826 65.117 62.300 -0.014 0.000 1.013 68 V CB -0.746 31.069 31.823 -0.014 0.000 0.652 68 V HN 0.832 nan 8.190 nan 0.000 0.452 69 K N 1.612 122.004 120.400 -0.013 0.000 2.360 69 K HA 0.021 4.338 4.320 -0.005 0.000 0.201 69 K C 1.920 178.510 176.600 -0.017 0.000 1.046 69 K CA 1.344 57.620 56.287 -0.018 0.000 0.945 69 K CB -0.468 32.031 32.500 -0.002 0.000 0.750 69 K HN 0.350 nan 8.250 nan 0.000 0.464 70 A N 1.824 124.639 122.820 -0.008 0.000 1.821 70 A HA -0.103 4.214 4.320 -0.005 0.000 0.215 70 A C 2.370 179.939 177.584 -0.026 0.000 1.216 70 A CA 1.703 53.736 52.037 -0.007 0.000 0.615 70 A CB -1.073 17.928 19.000 0.000 0.000 0.862 70 A HN 0.102 nan 8.150 nan 0.000 0.450 71 V N 0.948 120.845 119.914 -0.028 0.000 2.688 71 V HA -0.266 3.851 4.120 -0.005 0.000 0.256 71 V C 2.560 178.614 176.094 -0.066 0.000 1.084 71 V CA 2.563 64.839 62.300 -0.040 0.000 1.103 71 V CB -0.881 30.923 31.823 -0.032 0.000 0.688 71 V HN 0.782 nan 8.190 nan 0.000 0.480 72 K N 0.620 120.978 120.400 -0.069 0.000 2.031 72 K HA -0.114 4.203 4.320 -0.005 0.000 0.205 72 K C 1.773 178.295 176.600 -0.131 0.000 1.049 72 K CA 1.720 57.947 56.287 -0.099 0.000 0.939 72 K CB -0.389 32.060 32.500 -0.084 0.000 0.717 72 K HN 0.295 nan 8.250 nan 0.000 0.438 73 I N 0.924 121.432 120.570 -0.103 0.000 2.286 73 I HA -0.179 3.988 4.170 -0.005 0.000 0.245 73 I C 2.146 178.178 176.117 -0.140 0.000 1.104 73 I CA 0.761 61.988 61.300 -0.122 0.000 1.397 73 I CB -0.327 37.635 38.000 -0.063 0.000 1.072 73 I HN 0.279 nan 8.210 nan 0.000 0.417 74 L N -0.320 120.848 121.223 -0.092 0.000 2.012 74 L HA -0.272 4.065 4.340 -0.005 0.000 0.210 74 L C 2.542 179.350 176.870 -0.102 0.000 1.073 74 L CA 2.265 57.060 54.840 -0.074 0.000 0.748 74 L CB -0.877 41.158 42.059 -0.041 0.000 0.891 74 L HN 0.318 nan 8.230 nan 0.000 0.431 75 S N -0.592 115.034 115.700 -0.124 0.000 2.399 75 S HA -0.260 4.207 4.470 -0.005 0.000 0.231 75 S C 1.848 176.314 174.600 -0.224 0.000 1.022 75 S CA 1.760 59.875 58.200 -0.142 0.000 0.983 75 S CB -0.065 63.055 63.200 -0.134 0.000 0.803 75 S HN 0.760 nan 8.310 nan 0.000 0.480 76 Q N 0.255 119.861 119.800 -0.324 0.000 2.212 76 Q HA 0.131 4.468 4.340 -0.005 0.000 0.199 76 Q C 1.891 177.623 176.000 -0.447 0.000 0.950 76 Q CA 1.232 56.776 55.803 -0.430 0.000 0.863 76 Q CB -0.505 27.950 28.738 -0.472 0.000 0.944 76 Q HN 0.448 nan 8.270 nan 0.000 0.465 77 E N 0.455 120.401 120.200 -0.422 0.000 2.265 77 E HA -0.213 4.134 4.350 -0.005 0.000 0.196 77 E C 1.030 177.531 176.600 -0.164 0.000 0.996 77 E CA 1.369 57.479 56.400 -0.484 0.000 0.832 77 E CB 0.063 29.651 29.700 -0.186 0.000 0.756 77 E HN 0.562 nan 8.360 nan 0.000 0.491 78 D N -0.642 119.719 120.400 -0.066 0.000 2.183 78 D HA -0.149 4.488 4.640 -0.005 0.000 0.205 78 D C 1.721 178.117 176.300 0.160 0.000 0.962 78 D CA 0.597 54.638 54.000 0.069 0.000 0.849 78 D CB -0.156 40.670 40.800 0.043 0.000 0.978 78 D HN 0.060 nan 8.370 nan 0.000 0.488 79 Y N 0.931 121.191 120.300 -0.067 0.000 2.081 79 Y HA -0.205 4.342 4.550 -0.005 0.000 0.280 79 Y C 2.141 178.134 175.900 0.156 0.000 1.163 79 Y CA 1.869 59.979 58.100 0.016 0.000 1.135 79 Y CB -1.101 37.333 38.460 -0.044 0.000 0.970 79 Y HN 0.225 nan 8.280 nan 0.000 0.498 80 F N -2.410 117.579 119.950 0.065 0.000 2.615 80 F HA 0.100 4.624 4.527 -0.004 0.000 0.297 80 F C 1.616 177.395 175.800 -0.036 0.000 1.124 80 F CA 0.496 58.487 58.000 -0.015 0.000 1.451 80 F CB -0.345 38.425 39.000 -0.383 0.000 1.103 80 F HN -0.083 nan 8.300 nan 0.000 0.569 81 D N 1.603 122.328 120.400 0.542 0.000 2.219 81 D HA -0.130 4.507 4.640 -0.005 0.000 0.205 81 D C 2.153 178.538 176.300 0.141 0.000 0.970 81 D CA 1.041 55.218 54.000 0.295 0.000 0.851 81 D CB 0.014 40.984 40.800 0.284 0.000 0.943 81 D HN 0.347 nan 8.370 nan 0.000 0.488 82 K N 0.211 120.692 120.400 0.135 0.000 2.128 82 K HA 0.043 4.360 4.320 -0.005 0.000 0.202 82 K C 1.558 178.178 176.600 0.034 0.000 1.050 82 K CA 0.532 56.865 56.287 0.077 0.000 0.966 82 K CB 0.227 32.771 32.500 0.073 0.000 0.759 82 K HN -0.138 nan 8.250 nan 0.000 0.454 83 K N 0.655 121.066 120.400 0.018 0.000 2.589 83 K HA -0.048 4.269 4.320 -0.005 0.000 0.192 83 K C 1.786 178.231 176.600 -0.260 0.000 1.029 83 K CA 0.195 56.429 56.287 -0.088 0.000 1.031 83 K CB 0.247 32.688 32.500 -0.098 0.000 0.821 83 K HN 0.067 nan 8.250 nan 0.000 0.502 84 R N 0.322 120.746 120.500 -0.127 0.000 2.121 84 R HA 0.056 4.394 4.340 -0.005 0.000 0.206 84 R C 1.026 177.382 176.300 0.094 0.000 1.094 84 R CA 0.909 56.963 56.100 -0.077 0.000 1.055 84 R CB -0.158 30.101 30.300 -0.069 0.000 0.964 84 R HN 0.141 nan 8.270 nan 0.000 0.473 85 N N 0.642 119.380 118.700 0.064 0.000 2.309 85 N HA -0.131 4.606 4.740 -0.005 0.000 0.182 85 N C 1.566 177.121 175.510 0.075 0.000 1.018 85 N CA 1.081 54.176 53.050 0.075 0.000 0.876 85 N CB 0.153 38.676 38.487 0.059 0.000 0.972 85 N HN 0.358 nan 8.380 nan 0.000 0.434 86 E N 0.211 120.452 120.200 0.068 0.000 2.051 86 E HA -0.182 4.165 4.350 -0.005 0.000 0.189 86 E C 1.746 178.416 176.600 0.117 0.000 0.979 86 E CA 0.708 57.148 56.400 0.067 0.000 0.803 86 E CB -0.004 29.720 29.700 0.040 0.000 0.761 86 E HN 0.626 nan 8.360 nan 0.000 0.451 87 H N -1.263 117.804 119.070 -0.005 0.000 2.546 87 H HA -0.013 4.540 4.556 -0.004 0.000 0.277 87 H C 1.278 176.586 175.328 -0.034 0.000 1.004 87 H CA 0.757 56.793 56.048 -0.020 0.000 1.231 87 H CB 0.180 29.929 29.762 -0.023 0.000 1.382 87 H HN 0.057 nan 8.280 nan 0.000 0.580 88 D N 0.597 121.086 120.400 0.148 0.000 2.371 88 D HA -0.081 4.556 4.640 -0.005 0.000 0.221 88 D C 1.537 177.830 176.300 -0.012 0.000 0.986 88 D CA 0.331 54.353 54.000 0.036 0.000 0.899 88 D CB -0.029 40.824 40.800 0.088 0.000 0.902 88 D HN 0.429 nan 8.370 nan 0.000 0.530 89 E N -0.195 120.006 120.200 0.003 0.000 2.435 89 E HA 0.055 4.402 4.350 -0.005 0.000 0.195 89 E C 0.659 177.236 176.600 -0.037 0.000 1.029 89 E CA 0.344 56.738 56.400 -0.010 0.000 0.865 89 E CB 0.337 30.040 29.700 0.005 0.000 0.833 89 E HN 0.328 nan 8.360 nan 0.000 0.510 90 R N -1.331 119.129 120.500 -0.067 0.000 2.563 90 R HA 0.145 4.482 4.340 -0.005 0.000 0.443 90 R C 1.022 177.233 176.300 -0.149 0.000 0.956 90 R CA 0.062 56.109 56.100 -0.088 0.000 1.141 90 R CB 0.288 30.550 30.300 -0.063 0.000 1.553 90 R HN -0.180 nan 8.270 nan 0.000 0.577 91 T N -0.302 114.133 114.554 -0.198 0.000 3.122 91 T HA 0.079 4.426 4.350 -0.005 0.000 0.250 91 T C 1.171 175.724 174.700 -0.245 0.000 1.067 91 T CA 0.222 62.150 62.100 -0.287 0.000 0.966 91 T CB 0.294 68.898 68.868 -0.439 0.000 1.002 91 T HN 0.086 nan 8.240 nan 0.000 0.542 92 V N 1.899 121.717 119.914 -0.161 0.000 3.383 92 V HA -0.005 4.112 4.120 -0.005 0.000 0.272 92 V C 1.701 177.738 176.094 -0.095 0.000 1.181 92 V CA 0.767 62.998 62.300 -0.116 0.000 1.171 92 V CB -0.781 30.997 31.823 -0.073 0.000 0.800 92 V HN 0.438 nan 8.190 nan 0.000 0.515 93 L N -0.244 120.915 121.223 -0.107 0.000 1.990 93 L HA -0.182 4.155 4.340 -0.005 0.000 0.213 93 L C 2.176 179.009 176.870 -0.062 0.000 1.072 93 L CA 2.110 56.903 54.840 -0.078 0.000 0.755 93 L CB -1.369 40.641 42.059 -0.082 0.000 0.889 93 L HN 0.394 nan 8.230 nan 0.000 0.432 94 I N 0.192 120.719 120.570 -0.073 0.000 2.082 94 I HA -0.319 3.848 4.170 -0.005 0.000 0.221 94 I C 2.441 178.544 176.117 -0.023 0.000 1.010 94 I CA 1.805 63.080 61.300 -0.041 0.000 1.322 94 I CB -0.961 37.013 38.000 -0.044 0.000 1.044 94 I HN 0.275 nan 8.210 nan 0.000 0.384 95 L N -0.136 121.077 121.223 -0.016 0.000 2.064 95 L HA -0.240 4.097 4.340 -0.005 0.000 0.216 95 L C 2.249 179.110 176.870 -0.015 0.000 1.077 95 L CA 2.365 57.203 54.840 -0.003 0.000 0.766 95 L CB -0.795 41.266 42.059 0.004 0.000 0.890 95 L HN 0.285 nan 8.230 nan 0.000 0.435 96 V N 0.667 120.566 119.914 -0.025 0.000 2.229 96 V HA -0.316 3.801 4.120 -0.005 0.000 0.243 96 V C 2.493 178.573 176.094 -0.024 0.000 1.042 96 V CA 2.282 64.567 62.300 -0.025 0.000 1.000 96 V CB -0.928 30.876 31.823 -0.032 0.000 0.637 96 V HN 0.768 nan 8.190 nan 0.000 0.446 97 N N 0.216 118.900 118.700 -0.026 0.000 2.272 97 N HA -0.184 4.553 4.740 -0.005 0.000 0.185 97 N C 1.683 177.182 175.510 -0.019 0.000 1.014 97 N CA 1.372 54.408 53.050 -0.022 0.000 0.870 97 N CB -0.025 38.449 38.487 -0.023 0.000 0.975 97 N HN 0.476 nan 8.380 nan 0.000 0.433 98 A N 0.576 123.386 122.820 -0.018 0.000 1.970 98 A HA -0.104 4.213 4.320 -0.005 0.000 0.216 98 A C 2.146 179.714 177.584 -0.026 0.000 1.170 98 A CA 0.651 52.678 52.037 -0.017 0.000 0.645 98 A CB -0.484 18.511 19.000 -0.008 0.000 0.816 98 A HN 0.445 nan 8.150 nan 0.000 0.447 99 Q N -0.493 119.293 119.800 -0.024 0.000 2.016 99 Q HA -0.234 4.103 4.340 -0.005 0.000 0.200 99 Q C 2.060 178.044 176.000 -0.026 0.000 0.978 99 Q CA 1.905 57.693 55.803 -0.026 0.000 0.833 99 Q CB -0.134 28.591 28.738 -0.021 0.000 0.895 99 Q HN 0.703 nan 8.270 nan 0.000 0.427 100 Q N -0.142 119.644 119.800 -0.023 0.000 2.364 100 Q HA -0.090 4.247 4.340 -0.005 0.000 0.207 100 Q C 1.929 177.916 176.000 -0.021 0.000 0.970 100 Q CA 0.926 56.716 55.803 -0.021 0.000 0.888 100 Q CB 0.092 28.819 28.738 -0.019 0.000 0.951 100 Q HN 0.222 nan 8.270 nan 0.000 0.469 101 R N -0.034 120.452 120.500 -0.023 0.000 2.062 101 R HA -0.145 4.192 4.340 -0.005 0.000 0.231 101 R C 2.058 178.340 176.300 -0.031 0.000 1.136 101 R CA 1.564 57.650 56.100 -0.023 0.000 0.948 101 R CB -0.061 30.226 30.300 -0.021 0.000 0.845 101 R HN -0.041 nan 8.270 nan 0.000 0.430 102 K N 1.136 121.511 120.400 -0.041 0.000 2.057 102 K HA -0.201 4.116 4.320 -0.005 0.000 0.207 102 K C 1.812 178.390 176.600 -0.037 0.000 1.049 102 K CA 1.824 58.081 56.287 -0.050 0.000 0.931 102 K CB -0.084 32.378 32.500 -0.065 0.000 0.714 102 K HN -0.103 nan 8.250 nan 0.000 0.440 103 K N 1.171 121.553 120.400 -0.030 0.000 2.360 103 K HA -0.125 4.192 4.320 -0.005 0.000 0.201 103 K C 1.818 178.406 176.600 -0.020 0.000 1.046 103 K CA 1.580 57.853 56.287 -0.024 0.000 0.940 103 K CB -0.478 32.010 32.500 -0.020 0.000 0.748 103 K HN 0.541 nan 8.250 nan 0.000 0.465 104 I N -2.030 118.528 120.570 -0.021 0.000 2.353 104 I HA -0.079 4.088 4.170 -0.005 0.000 0.248 104 I C 1.356 177.463 176.117 -0.016 0.000 1.119 104 I CA 1.346 62.636 61.300 -0.016 0.000 1.417 104 I CB 0.042 38.034 38.000 -0.014 0.000 1.078 104 I HN 0.071 nan 8.210 nan 0.000 0.421 105 E N 0.447 120.635 120.200 -0.020 0.000 2.290 105 E HA -0.023 4.324 4.350 -0.005 0.000 0.197 105 E C 2.137 178.724 176.600 -0.021 0.000 0.948 105 E CA 0.704 57.093 56.400 -0.019 0.000 0.895 105 E CB 0.299 29.987 29.700 -0.021 0.000 0.865 105 E HN 0.487 nan 8.360 nan 0.000 0.486 106 S N 0.584 116.268 115.700 -0.027 0.000 2.398 106 S HA -0.199 4.268 4.470 -0.005 0.000 0.220 106 S C 1.855 176.443 174.600 -0.020 0.000 1.038 106 S CA 1.263 59.447 58.200 -0.028 0.000 1.080 106 S CB -0.381 62.799 63.200 -0.033 0.000 1.039 106 S HN 0.159 nan 8.310 nan 0.000 0.419 107 L N 1.920 123.132 121.223 -0.018 0.000 1.989 107 L HA 0.021 4.358 4.340 -0.005 0.000 0.211 107 L C 2.564 179.427 176.870 -0.012 0.000 1.071 107 L CA 2.129 56.960 54.840 -0.014 0.000 0.749 107 L CB -1.332 40.719 42.059 -0.013 0.000 0.890 107 L HN 0.659 nan 8.230 nan 0.000 0.431 108 L N -1.840 119.375 121.223 -0.012 0.000 2.197 108 L HA -0.249 4.088 4.340 -0.005 0.000 0.215 108 L C 2.289 179.154 176.870 -0.009 0.000 1.095 108 L CA 1.809 56.643 54.840 -0.010 0.000 0.764 108 L CB -0.305 41.748 42.059 -0.010 0.000 0.897 108 L HN 0.207 nan 8.230 nan 0.000 0.436 109 S N -0.547 115.146 115.700 -0.011 0.000 2.527 109 S HA -0.057 4.410 4.470 -0.005 0.000 0.222 109 S C 1.873 176.469 174.600 -0.008 0.000 0.985 109 S CA 0.761 58.956 58.200 -0.009 0.000 0.921 109 S CB -0.184 63.010 63.200 -0.010 0.000 0.772 109 S HN 0.668 nan 8.310 nan 0.000 0.529 110 R N 1.017 121.511 120.500 -0.009 0.000 2.200 110 R HA 0.060 4.397 4.340 -0.005 0.000 0.208 110 R C 2.027 178.324 176.300 -0.006 0.000 1.033 110 R CA 1.167 57.263 56.100 -0.007 0.000 1.000 110 R CB -0.604 29.692 30.300 -0.008 0.000 0.906 110 R HN 0.323 nan 8.270 nan 0.000 0.462 111 V N 0.671 120.581 119.914 -0.007 0.000 2.216 111 V HA -0.218 3.899 4.120 -0.005 0.000 0.243 111 V C 1.063 177.154 176.094 -0.005 0.000 1.044 111 V CA 2.053 64.349 62.300 -0.006 0.000 0.995 111 V CB -0.913 30.906 31.823 -0.006 0.000 0.633 111 V HN 0.324 nan 8.190 nan 0.000 0.446 112 N N 0.891 119.588 118.700 -0.005 0.000 2.573 112 N HA -0.074 4.663 4.740 -0.005 0.000 0.187 112 N C 1.418 176.926 175.510 -0.003 0.000 1.107 112 N CA 1.374 54.422 53.050 -0.004 0.000 0.918 112 N CB -0.442 38.043 38.487 -0.003 0.000 0.966 112 N HN 0.773 nan 8.380 nan 0.000 0.448 113 K N 1.220 121.617 120.400 -0.004 0.000 2.017 113 K HA 0.104 4.421 4.320 -0.005 0.000 0.207 113 K C 1.599 178.197 176.600 -0.003 0.000 1.035 113 K CA 1.017 57.302 56.287 -0.003 0.000 0.947 113 K CB -0.234 32.264 32.500 -0.004 0.000 0.749 113 K HN -0.255 nan 8.250 nan 0.000 0.443 114 R N 1.112 121.610 120.500 -0.004 0.000 2.153 114 R HA -0.161 4.176 4.340 -0.005 0.000 0.252 114 R C 2.397 178.696 176.300 -0.003 0.000 1.158 114 R CA 1.593 57.691 56.100 -0.003 0.000 0.975 114 R CB -1.567 28.731 30.300 -0.004 0.000 0.871 114 R HN 0.701 nan 8.270 nan 0.000 0.450 115 I N 0.161 120.730 120.570 -0.003 0.000 2.700 115 I HA -0.136 4.031 4.170 -0.005 0.000 0.261 115 I C 1.037 177.153 176.117 -0.002 0.000 1.219 115 I CA 1.113 62.412 61.300 -0.002 0.000 1.463 115 I CB -0.226 37.773 38.000 -0.002 0.000 1.092 115 I HN 0.167 nan 8.210 nan 0.000 0.452 116 T N 0.000 114.553 114.554 -0.002 0.000 3.816 116 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 116 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 116 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658