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 3kp1_1_H DATA FIRST_RESID 6 DATA SEQUENCE DFQQRRAHLA NLSDEELQTR FWEMAEKIVD PLLDLGKKNT TPSIERSVLL DATA SEQUENCE RMGFSSLEAK AIVDKTMDRG LMGKGAGHIV YKIAKEKNIS VREAGLALSE DATA SEQUENCE GKYWDDAIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.371 176.300 0.119 0.000 2.045 6 D CA 0.000 54.048 54.000 0.080 0.000 0.868 6 D CB 0.000 40.853 40.800 0.088 0.000 0.688 7 F N 2.150 122.105 119.950 0.010 0.000 2.102 7 F HA 0.009 4.536 4.527 0.001 0.000 0.298 7 F C 2.092 177.898 175.800 0.010 0.000 1.105 7 F CA 1.862 59.868 58.000 0.009 0.000 1.239 7 F CB -0.354 38.647 39.000 0.001 0.000 0.991 7 F HN -0.010 nan 8.300 nan 0.000 0.474 8 Q N 0.449 120.148 119.800 -0.168 0.000 2.135 8 Q HA -0.279 4.061 4.340 0.001 0.000 0.204 8 Q C 2.267 178.149 176.000 -0.198 0.000 0.981 8 Q CA 2.030 57.678 55.803 -0.259 0.000 0.856 8 Q CB -0.830 27.858 28.738 -0.084 0.000 0.902 8 Q HN 0.639 nan 8.270 nan 0.000 0.425 9 Q N 0.422 120.166 119.800 -0.094 0.000 2.016 9 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 9 Q C 2.106 178.080 176.000 -0.044 0.000 0.978 9 Q CA 1.137 56.909 55.803 -0.051 0.000 0.833 9 Q CB 0.096 28.827 28.738 -0.011 0.000 0.895 9 Q HN 0.226 nan 8.270 nan 0.000 0.427 10 R N 0.018 120.499 120.500 -0.031 0.000 2.152 10 R HA -0.131 4.210 4.340 0.001 0.000 0.232 10 R C 2.245 178.563 176.300 0.029 0.000 1.117 10 R CA 1.541 57.661 56.100 0.033 0.000 0.981 10 R CB -0.163 30.188 30.300 0.084 0.000 0.870 10 R HN 0.335 nan 8.270 nan 0.000 0.451 11 R N -0.009 120.359 120.500 -0.221 0.000 2.299 11 R HA 0.190 4.531 4.340 0.001 0.000 0.197 11 R C 1.917 178.065 176.300 -0.254 0.000 0.971 11 R CA 0.832 56.723 56.100 -0.348 0.000 1.030 11 R CB -0.115 29.703 30.300 -0.803 0.000 0.932 11 R HN -0.010 nan 8.270 nan 0.000 0.477 12 A N 2.993 125.745 122.820 -0.112 0.000 1.915 12 A HA -0.278 4.042 4.320 0.001 0.000 0.220 12 A C 1.920 179.488 177.584 -0.027 0.000 1.198 12 A CA 1.910 53.913 52.037 -0.056 0.000 0.647 12 A CB -1.103 17.896 19.000 -0.002 0.000 0.825 12 A HN 0.787 nan 8.150 nan 0.000 0.456 13 H N -0.922 118.113 119.070 -0.060 0.000 2.555 13 H HA 0.183 4.739 4.556 0.001 0.000 0.269 13 H C 1.391 176.702 175.328 -0.028 0.000 0.988 13 H CA 1.099 57.125 56.048 -0.035 0.000 1.178 13 H CB -0.504 29.244 29.762 -0.024 0.000 1.373 13 H HN 0.492 nan 8.280 nan 0.000 0.588 14 L N 0.180 121.120 121.223 -0.471 0.000 2.585 14 L HA 0.272 4.612 4.340 0.001 0.000 0.226 14 L C 2.729 179.504 176.870 -0.157 0.000 1.113 14 L CA 0.400 55.046 54.840 -0.322 0.000 0.876 14 L CB -0.096 41.749 42.059 -0.358 0.000 1.072 14 L HN 0.238 nan 8.230 nan 0.000 0.468 15 A N 0.890 123.630 122.820 -0.132 0.000 1.940 15 A HA -0.191 4.129 4.320 0.001 0.000 0.219 15 A C 1.839 179.392 177.584 -0.053 0.000 1.176 15 A CA 1.803 53.788 52.037 -0.088 0.000 0.631 15 A CB -0.337 18.616 19.000 -0.077 0.000 0.814 15 A HN 0.430 nan 8.150 nan 0.000 0.446 16 N N -0.513 118.164 118.700 -0.039 0.000 2.280 16 N HA 0.186 4.926 4.740 0.001 0.000 0.192 16 N C -0.012 175.489 175.510 -0.015 0.000 1.109 16 N CA 0.013 53.051 53.050 -0.021 0.000 0.855 16 N CB -0.074 38.406 38.487 -0.011 0.000 0.974 16 N HN 0.424 nan 8.380 nan 0.000 0.482 17 L N 1.618 122.828 121.223 -0.022 0.000 2.453 17 L HA 0.054 4.394 4.340 0.001 0.000 0.272 17 L C 1.156 178.021 176.870 -0.007 0.000 1.182 17 L CA -0.241 54.593 54.840 -0.010 0.000 0.858 17 L CB 0.412 42.461 42.059 -0.016 0.000 1.120 17 L HN 0.112 nan 8.230 nan 0.000 0.474 18 S N 0.877 116.579 115.700 0.004 0.000 2.617 18 S HA 0.057 4.527 4.470 0.001 0.000 0.259 18 S C 0.667 175.272 174.600 0.008 0.000 1.301 18 S CA -0.737 57.466 58.200 0.006 0.000 0.984 18 S CB 0.944 64.151 63.200 0.012 0.000 0.954 18 S HN 0.594 nan 8.310 nan 0.000 0.572 19 D N 0.968 121.373 120.400 0.008 0.000 2.117 19 D HA -0.076 4.565 4.640 0.001 0.000 0.197 19 D C 1.828 178.143 176.300 0.026 0.000 0.987 19 D CA 1.505 55.510 54.000 0.009 0.000 0.829 19 D CB -0.434 40.370 40.800 0.006 0.000 0.961 19 D HN 0.669 nan 8.370 nan 0.000 0.460 20 E N 0.919 121.139 120.200 0.033 0.000 2.077 20 E HA -0.138 4.213 4.350 0.001 0.000 0.193 20 E C 2.019 178.658 176.600 0.064 0.000 0.989 20 E CA 0.851 57.281 56.400 0.050 0.000 0.800 20 E CB -0.229 29.495 29.700 0.040 0.000 0.746 20 E HN 0.426 nan 8.360 nan 0.000 0.452 21 E N -0.153 120.076 120.200 0.048 0.000 2.107 21 E HA -0.120 4.230 4.350 0.001 0.000 0.191 21 E C 1.890 178.527 176.600 0.062 0.000 0.982 21 E CA 0.410 56.842 56.400 0.053 0.000 0.809 21 E CB -0.060 29.662 29.700 0.036 0.000 0.756 21 E HN 0.075 nan 8.360 nan 0.000 0.459 22 L N 1.302 122.552 121.223 0.045 0.000 2.046 22 L HA -0.225 4.115 4.340 0.001 0.000 0.208 22 L C 2.031 178.948 176.870 0.079 0.000 1.077 22 L CA 1.813 56.677 54.840 0.039 0.000 0.747 22 L CB -0.230 41.830 42.059 0.002 0.000 0.896 22 L HN 0.077 nan 8.230 nan 0.000 0.432 23 Q N -1.602 118.255 119.800 0.095 0.000 2.079 23 Q HA -0.157 4.183 4.340 0.001 0.000 0.200 23 Q C 1.999 178.192 176.000 0.322 0.000 0.974 23 Q CA 1.923 57.831 55.803 0.176 0.000 0.840 23 Q CB -0.329 28.519 28.738 0.184 0.000 0.898 23 Q HN 0.508 nan 8.270 nan 0.000 0.430 24 T N 1.018 115.718 114.554 0.243 0.000 2.684 24 T HA -0.217 4.133 4.350 0.001 0.000 0.267 24 T C 1.742 176.569 174.700 0.212 0.000 1.036 24 T CA 1.566 63.808 62.100 0.237 0.000 1.148 24 T CB -0.216 68.738 68.868 0.144 0.000 0.863 24 T HN 0.265 nan 8.240 nan 0.000 0.436 25 R N -0.150 120.443 120.500 0.155 0.000 2.080 25 R HA -0.130 4.210 4.340 0.001 0.000 0.236 25 R C 2.204 178.574 176.300 0.116 0.000 1.137 25 R CA 1.720 57.892 56.100 0.119 0.000 0.943 25 R CB -0.619 29.739 30.300 0.097 0.000 0.846 25 R HN 0.377 nan 8.270 nan 0.000 0.431 26 F N -0.166 119.754 119.950 -0.050 0.000 2.063 26 F HA -0.277 4.250 4.527 0.001 0.000 0.298 26 F C 1.551 177.217 175.800 -0.223 0.000 1.109 26 F CA 2.078 59.957 58.000 -0.201 0.000 1.212 26 F CB -0.520 38.264 39.000 -0.361 0.000 0.973 26 F HN 0.128 nan 8.300 nan 0.000 0.480 27 W N 0.570 121.902 121.300 0.053 0.000 2.476 27 W HA -0.018 4.643 4.660 0.001 0.000 0.281 27 W C 2.430 178.903 176.519 -0.076 0.000 1.230 27 W CA 0.921 58.229 57.345 -0.061 0.000 1.287 27 W CB -0.383 29.118 29.460 0.068 0.000 1.108 27 W HN 0.029 nan 8.180 nan 0.000 0.567 28 E N 0.182 120.484 120.200 0.170 0.000 2.051 28 E HA -0.250 4.100 4.350 0.001 0.000 0.192 28 E C 2.109 178.722 176.600 0.022 0.000 0.991 28 E CA 1.621 58.076 56.400 0.092 0.000 0.799 28 E CB -0.446 29.302 29.700 0.080 0.000 0.748 28 E HN 0.324 nan 8.360 nan 0.000 0.449 29 M N 0.367 119.948 119.600 -0.033 0.000 2.117 29 M HA -0.148 4.332 4.480 0.001 0.000 0.262 29 M C 2.562 178.788 176.300 -0.124 0.000 1.065 29 M CA 1.318 56.572 55.300 -0.077 0.000 1.114 29 M CB -0.331 32.213 32.600 -0.094 0.000 1.361 29 M HN 0.126 nan 8.290 nan 0.000 0.408 30 A N 0.353 123.037 122.820 -0.227 0.000 1.892 30 A HA -0.255 4.066 4.320 0.001 0.000 0.218 30 A C 1.994 179.553 177.584 -0.041 0.000 1.188 30 A CA 2.236 54.148 52.037 -0.208 0.000 0.631 30 A CB -0.886 17.926 19.000 -0.314 0.000 0.822 30 A HN 0.598 nan 8.150 nan 0.000 0.447 31 E N -0.260 119.955 120.200 0.025 0.000 2.077 31 E HA -0.204 4.146 4.350 0.001 0.000 0.193 31 E C 2.005 178.612 176.600 0.013 0.000 0.989 31 E CA 1.290 57.714 56.400 0.040 0.000 0.800 31 E CB -0.129 29.608 29.700 0.060 0.000 0.746 31 E HN 0.578 nan 8.360 nan 0.000 0.452 32 K N 0.174 120.575 120.400 0.002 0.000 2.074 32 K HA -0.174 4.147 4.320 0.001 0.000 0.209 32 K C 2.158 178.751 176.600 -0.011 0.000 1.048 32 K CA 1.566 57.850 56.287 -0.004 0.000 0.926 32 K CB -0.165 32.330 32.500 -0.008 0.000 0.713 32 K HN 0.295 nan 8.250 nan 0.000 0.444 33 I N 0.558 121.113 120.570 -0.024 0.000 2.353 33 I HA -0.198 3.972 4.170 0.001 0.000 0.248 33 I C 2.167 178.276 176.117 -0.014 0.000 1.119 33 I CA 0.818 62.103 61.300 -0.026 0.000 1.417 33 I CB -0.077 37.895 38.000 -0.047 0.000 1.078 33 I HN 0.008 nan 8.210 nan 0.000 0.421 34 V N -3.161 116.749 119.914 -0.006 0.000 3.354 34 V HA -0.016 4.105 4.120 0.001 0.000 0.258 34 V C 1.787 177.885 176.094 0.006 0.000 1.159 34 V CA 0.845 63.147 62.300 0.003 0.000 1.125 34 V CB -0.488 31.344 31.823 0.014 0.000 0.774 34 V HN 0.171 nan 8.190 nan 0.000 0.464 35 D N 2.014 122.418 120.400 0.006 0.000 2.126 35 D HA -0.107 4.533 4.640 0.001 0.000 0.190 35 D C -0.114 176.188 176.300 0.004 0.000 1.001 35 D CA 2.414 56.418 54.000 0.006 0.000 0.841 35 D CB -1.484 39.319 40.800 0.006 0.000 0.949 35 D HN 0.449 nan 8.370 nan 0.000 0.446 36 P HA -0.032 nan 4.420 nan 0.000 0.221 36 P C 1.776 179.078 177.300 0.003 0.000 1.150 36 P CA 0.696 63.797 63.100 0.003 0.000 0.800 36 P CB -0.071 31.629 31.700 0.001 0.000 0.787 37 L N -1.450 119.775 121.223 0.004 0.000 2.093 37 L HA -0.095 4.245 4.340 0.001 0.000 0.208 37 L C 2.522 179.395 176.870 0.006 0.000 1.085 37 L CA 1.123 55.966 54.840 0.005 0.000 0.755 37 L CB -1.044 41.018 42.059 0.005 0.000 0.904 37 L HN -0.077 nan 8.230 nan 0.000 0.435 38 L N -0.347 120.880 121.223 0.007 0.000 2.093 38 L HA -0.194 4.147 4.340 0.001 0.000 0.208 38 L C 2.242 179.116 176.870 0.006 0.000 1.085 38 L CA 0.944 55.788 54.840 0.007 0.000 0.755 38 L CB -0.493 41.571 42.059 0.007 0.000 0.904 38 L HN 0.227 nan 8.230 nan 0.000 0.435 39 D N 0.311 120.714 120.400 0.005 0.000 2.117 39 D HA -0.176 4.465 4.640 0.001 0.000 0.197 39 D C 2.308 178.611 176.300 0.006 0.000 0.987 39 D CA 1.200 55.203 54.000 0.005 0.000 0.829 39 D CB -0.002 40.801 40.800 0.004 0.000 0.961 39 D HN 0.180 nan 8.370 nan 0.000 0.460 40 L N -0.267 120.959 121.223 0.006 0.000 2.042 40 L HA -0.101 4.240 4.340 0.001 0.000 0.210 40 L C 2.526 179.401 176.870 0.007 0.000 1.076 40 L CA 1.481 56.325 54.840 0.006 0.000 0.749 40 L CB -0.725 41.337 42.059 0.006 0.000 0.893 40 L HN 0.159 nan 8.230 nan 0.000 0.432 41 G N -0.483 108.321 108.800 0.007 0.000 2.484 41 G HA2 -0.181 3.779 3.960 0.001 0.000 0.218 41 G HA3 -0.181 3.779 3.960 0.001 0.000 0.218 41 G C 1.685 176.590 174.900 0.008 0.000 1.130 41 G CA 0.283 45.388 45.100 0.008 0.000 0.784 41 G HN 0.318 nan 8.290 nan 0.000 0.543 42 K N 0.145 120.549 120.400 0.007 0.000 2.103 42 K HA 0.054 4.374 4.320 0.001 0.000 0.204 42 K C 2.122 178.727 176.600 0.008 0.000 1.052 42 K CA 0.840 57.131 56.287 0.006 0.000 0.945 42 K CB 0.015 32.518 32.500 0.005 0.000 0.722 42 K HN 0.166 nan 8.250 nan 0.000 0.443 43 K N -0.011 120.394 120.400 0.009 0.000 2.367 43 K HA 0.115 4.435 4.320 0.001 0.000 0.194 43 K C 0.136 176.743 176.600 0.013 0.000 1.027 43 K CA 0.143 56.437 56.287 0.010 0.000 1.075 43 K CB 0.367 32.873 32.500 0.009 0.000 0.845 43 K HN 0.110 nan 8.250 nan 0.000 0.529 44 N N -0.109 118.599 118.700 0.012 0.000 2.405 44 N HA 0.242 4.982 4.740 0.001 0.000 0.285 44 N C -0.961 174.558 175.510 0.015 0.000 1.262 44 N CA -0.314 52.744 53.050 0.014 0.000 0.773 44 N CB 2.328 40.821 38.487 0.011 0.000 1.490 44 N HN -0.202 nan 8.380 nan 0.000 0.486 45 T N -0.975 113.589 114.554 0.017 0.000 2.804 45 T HA 0.726 5.076 4.350 0.001 0.000 0.290 45 T C -1.096 173.614 174.700 0.017 0.000 1.099 45 T CA -0.290 61.821 62.100 0.019 0.000 1.011 45 T CB 1.396 70.279 68.868 0.025 0.000 1.291 45 T HN 0.716 nan 8.240 nan 0.000 0.523 46 T N -0.611 113.954 114.554 0.018 0.000 2.816 46 T HA 0.581 4.931 4.350 0.001 0.000 0.299 46 T C -2.380 172.330 174.700 0.017 0.000 1.230 46 T CA -1.354 60.754 62.100 0.014 0.000 1.007 46 T CB 1.126 70.002 68.868 0.012 0.000 1.289 46 T HN 0.293 nan 8.240 nan 0.000 0.508 47 P HA -0.149 nan 4.420 nan 0.000 0.216 47 P C 1.915 179.225 177.300 0.018 0.000 1.153 47 P CA 1.999 65.107 63.100 0.013 0.000 0.858 47 P CB -0.100 31.604 31.700 0.007 0.000 0.789 48 S N -1.102 114.608 115.700 0.017 0.000 2.368 48 S HA -0.107 4.364 4.470 0.001 0.000 0.224 48 S C 2.026 176.641 174.600 0.024 0.000 1.029 48 S CA 0.920 59.132 58.200 0.020 0.000 0.988 48 S CB -1.591 61.620 63.200 0.017 0.000 0.838 48 S HN 0.034 nan 8.310 nan 0.000 0.462 49 I N 1.848 122.432 120.570 0.023 0.000 2.163 49 I HA -0.154 4.016 4.170 0.001 0.000 0.243 49 I C 2.896 179.032 176.117 0.032 0.000 1.085 49 I CA 1.561 62.876 61.300 0.025 0.000 1.347 49 I CB -0.433 37.580 38.000 0.022 0.000 1.044 49 I HN 0.294 nan 8.210 nan 0.000 0.408 50 E N 0.859 121.079 120.200 0.034 0.000 2.077 50 E HA -0.179 4.172 4.350 0.001 0.000 0.193 50 E C 2.248 178.875 176.600 0.046 0.000 0.989 50 E CA 1.080 57.506 56.400 0.042 0.000 0.800 50 E CB -0.321 29.404 29.700 0.043 0.000 0.746 50 E HN 0.463 nan 8.360 nan 0.000 0.452 51 R N 0.746 121.270 120.500 0.040 0.000 2.105 51 R HA -0.106 4.234 4.340 0.001 0.000 0.239 51 R C 2.585 178.920 176.300 0.058 0.000 1.135 51 R CA 1.647 57.774 56.100 0.045 0.000 0.967 51 R CB -0.380 29.943 30.300 0.037 0.000 0.861 51 R HN 0.205 nan 8.270 nan 0.000 0.442 52 S N 0.194 115.924 115.700 0.049 0.000 2.402 52 S HA -0.067 4.403 4.470 0.001 0.000 0.229 52 S C 2.134 176.770 174.600 0.059 0.000 1.021 52 S CA 1.041 59.271 58.200 0.050 0.000 0.974 52 S CB -0.379 62.843 63.200 0.036 0.000 0.800 52 S HN 0.050 nan 8.310 nan 0.000 0.484 53 V N 2.483 122.433 119.914 0.059 0.000 2.295 53 V HA -0.137 3.984 4.120 0.001 0.000 0.246 53 V C 2.632 178.793 176.094 0.111 0.000 1.049 53 V CA 1.910 64.251 62.300 0.067 0.000 1.024 53 V CB -0.929 30.929 31.823 0.058 0.000 0.648 53 V HN 0.477 nan 8.190 nan 0.000 0.447 54 L N -0.728 120.573 121.223 0.130 0.000 2.042 54 L HA -0.229 4.111 4.340 0.001 0.000 0.210 54 L C 2.479 179.529 176.870 0.299 0.000 1.076 54 L CA 1.612 56.590 54.840 0.230 0.000 0.749 54 L CB -0.655 41.469 42.059 0.108 0.000 0.893 54 L HN 0.316 nan 8.230 nan 0.000 0.432 55 L N -0.555 120.774 121.223 0.176 0.000 2.043 55 L HA -0.248 4.093 4.340 0.001 0.000 0.212 55 L C 2.742 179.670 176.870 0.096 0.000 1.075 55 L CA 1.441 56.362 54.840 0.135 0.000 0.752 55 L CB -0.475 41.635 42.059 0.085 0.000 0.891 55 L HN 0.214 nan 8.230 nan 0.000 0.432 56 R N -0.741 119.808 120.500 0.083 0.000 2.235 56 R HA -0.028 4.312 4.340 0.001 0.000 0.213 56 R C 1.997 178.319 176.300 0.037 0.000 1.059 56 R CA 0.840 56.968 56.100 0.046 0.000 0.997 56 R CB -0.065 30.257 30.300 0.036 0.000 0.884 56 R HN 0.377 nan 8.270 nan 0.000 0.462 57 M N -1.180 118.471 119.600 0.086 0.000 2.495 57 M HA 0.161 4.642 4.480 0.001 0.000 0.237 57 M C 0.546 176.752 176.300 -0.156 0.000 1.131 57 M CA 0.519 55.851 55.300 0.055 0.000 1.032 57 M CB 1.276 34.012 32.600 0.227 0.000 1.513 57 M HN 0.346 nan 8.290 nan 0.000 0.488 58 G N 0.616 109.310 108.800 -0.178 0.000 2.151 58 G HA2 -0.169 3.791 3.960 0.001 0.000 0.156 58 G HA3 -0.169 3.791 3.960 0.001 0.000 0.156 58 G C -0.476 174.094 174.900 -0.550 0.000 1.017 58 G CA -0.780 44.107 45.100 -0.354 0.000 0.686 58 G HN 0.308 nan 8.290 nan 0.000 0.503 59 F N 1.530 121.498 119.950 0.029 0.000 2.507 59 F HA 0.751 5.278 4.527 0.001 0.000 0.327 59 F C 1.070 176.887 175.800 0.029 0.000 1.068 59 F CA -0.371 57.648 58.000 0.033 0.000 0.965 59 F CB 1.779 40.804 39.000 0.042 0.000 1.192 59 F HN 0.251 nan 8.300 nan 0.000 0.476 60 S N 0.011 115.842 115.700 0.217 0.000 2.617 60 S HA 0.147 4.617 4.470 0.001 0.000 0.259 60 S C 1.221 175.898 174.600 0.127 0.000 1.301 60 S CA -0.020 58.258 58.200 0.129 0.000 0.984 60 S CB 1.025 64.285 63.200 0.099 0.000 0.954 60 S HN 0.762 nan 8.310 nan 0.000 0.572 61 S N 1.211 116.962 115.700 0.084 0.000 2.368 61 S HA -0.096 4.375 4.470 0.001 0.000 0.224 61 S C 1.905 176.542 174.600 0.061 0.000 1.029 61 S CA 1.116 59.357 58.200 0.068 0.000 0.988 61 S CB -1.171 62.058 63.200 0.049 0.000 0.838 61 S HN 0.672 nan 8.310 nan 0.000 0.462 62 L N 1.344 122.603 121.223 0.060 0.000 2.046 62 L HA -0.109 4.231 4.340 0.001 0.000 0.208 62 L C 2.851 179.755 176.870 0.057 0.000 1.077 62 L CA 1.797 56.667 54.840 0.051 0.000 0.747 62 L CB -0.743 41.345 42.059 0.048 0.000 0.896 62 L HN 0.394 nan 8.230 nan 0.000 0.432 63 E N 0.312 120.562 120.200 0.083 0.000 2.107 63 E HA -0.128 4.223 4.350 0.001 0.000 0.191 63 E C 2.352 178.968 176.600 0.026 0.000 0.982 63 E CA 0.944 57.391 56.400 0.078 0.000 0.809 63 E CB -0.170 29.629 29.700 0.165 0.000 0.756 63 E HN 0.480 nan 8.360 nan 0.000 0.459 64 A N 2.001 124.853 122.820 0.054 0.000 1.902 64 A HA -0.239 4.082 4.320 0.001 0.000 0.217 64 A C 2.101 179.696 177.584 0.018 0.000 1.181 64 A CA 1.663 53.716 52.037 0.027 0.000 0.623 64 A CB -0.388 18.654 19.000 0.070 0.000 0.818 64 A HN 0.083 nan 8.150 nan 0.000 0.443 65 K N -0.272 120.144 120.400 0.027 0.000 2.026 65 K HA -0.109 4.211 4.320 0.001 0.000 0.208 65 K C 2.181 178.787 176.600 0.011 0.000 1.048 65 K CA 1.318 57.615 56.287 0.017 0.000 0.929 65 K CB -0.372 32.139 32.500 0.017 0.000 0.713 65 K HN 0.344 nan 8.250 nan 0.000 0.439 66 A N 1.419 124.250 122.820 0.018 0.000 1.883 66 A HA -0.159 4.162 4.320 0.001 0.000 0.217 66 A C 2.119 179.726 177.584 0.038 0.000 1.186 66 A CA 1.720 53.770 52.037 0.021 0.000 0.624 66 A CB -0.628 18.394 19.000 0.037 0.000 0.822 66 A HN 0.377 nan 8.150 nan 0.000 0.444 67 I N -0.653 119.949 120.570 0.054 0.000 2.252 67 I HA -0.188 3.983 4.170 0.001 0.000 0.245 67 I C 2.303 178.486 176.117 0.110 0.000 1.102 67 I CA 1.000 62.382 61.300 0.136 0.000 1.385 67 I CB -0.314 37.699 38.000 0.021 0.000 1.064 67 I HN 0.145 nan 8.210 nan 0.000 0.414 68 V N 0.771 120.710 119.914 0.041 0.000 2.427 68 V HA -0.264 3.857 4.120 0.001 0.000 0.248 68 V C 2.011 178.090 176.094 -0.023 0.000 1.051 68 V CA 1.846 64.161 62.300 0.024 0.000 1.048 68 V CB -0.637 31.197 31.823 0.018 0.000 0.666 68 V HN 0.389 nan 8.190 nan 0.000 0.456 69 D N 0.095 120.469 120.400 -0.044 0.000 2.144 69 D HA -0.139 4.502 4.640 0.001 0.000 0.199 69 D C 2.251 178.446 176.300 -0.175 0.000 0.984 69 D CA 1.177 55.126 54.000 -0.084 0.000 0.834 69 D CB -0.148 40.611 40.800 -0.068 0.000 0.955 69 D HN 0.435 nan 8.370 nan 0.000 0.465 70 K N -0.041 120.202 120.400 -0.263 0.000 2.103 70 K HA -0.015 4.306 4.320 0.001 0.000 0.204 70 K C 2.099 178.264 176.600 -0.726 0.000 1.052 70 K CA 0.932 56.854 56.287 -0.610 0.000 0.945 70 K CB -0.083 31.858 32.500 -0.931 0.000 0.722 70 K HN 0.050 nan 8.250 nan 0.000 0.443 71 T N 1.755 116.074 114.554 -0.392 0.000 2.746 71 T HA -0.131 4.220 4.350 0.001 0.000 0.267 71 T C 1.889 176.519 174.700 -0.116 0.000 1.039 71 T CA 1.298 63.320 62.100 -0.129 0.000 1.142 71 T CB -0.083 68.850 68.868 0.108 0.000 0.866 71 T HN 0.165 nan 8.240 nan 0.000 0.444 72 M N 0.878 120.412 119.600 -0.109 0.000 2.175 72 M HA -0.086 4.395 4.480 0.001 0.000 0.264 72 M C 1.837 178.076 176.300 -0.102 0.000 1.063 72 M CA 1.268 56.521 55.300 -0.077 0.000 1.119 72 M CB -0.313 32.252 32.600 -0.058 0.000 1.377 72 M HN 0.047 nan 8.290 nan 0.000 0.415 73 D N 0.073 120.378 120.400 -0.158 0.000 2.263 73 D HA -0.091 4.550 4.640 0.001 0.000 0.208 73 D C 1.315 177.529 176.300 -0.144 0.000 0.971 73 D CA 1.078 54.985 54.000 -0.155 0.000 0.867 73 D CB -0.045 40.633 40.800 -0.203 0.000 0.929 73 D HN 0.300 nan 8.370 nan 0.000 0.492 74 R N -1.017 119.388 120.500 -0.160 0.000 2.509 74 R HA 0.270 4.611 4.340 0.001 0.000 0.300 74 R C 1.023 177.301 176.300 -0.037 0.000 0.985 74 R CA 0.285 56.326 56.100 -0.099 0.000 1.092 74 R CB 0.821 31.054 30.300 -0.111 0.000 1.237 74 R HN 0.005 nan 8.270 nan 0.000 0.546 75 G N 1.338 110.115 108.800 -0.038 0.000 2.225 75 G HA2 -0.271 3.689 3.960 0.001 0.000 0.267 75 G HA3 -0.271 3.689 3.960 0.001 0.000 0.267 75 G C 0.408 175.314 174.900 0.011 0.000 1.024 75 G CA 0.208 45.301 45.100 -0.012 0.000 0.784 75 G HN 0.340 nan 8.290 nan 0.000 0.507 76 L N -0.547 120.692 121.223 0.026 0.000 2.667 76 L HA 0.268 4.608 4.340 0.001 0.000 0.232 76 L C 2.650 179.555 176.870 0.058 0.000 1.138 76 L CA -0.507 54.367 54.840 0.057 0.000 0.921 76 L CB -0.188 41.943 42.059 0.120 0.000 1.180 76 L HN 0.201 nan 8.230 nan 0.000 0.487 77 M N 0.162 119.786 119.600 0.040 0.000 2.149 77 M HA -0.119 4.361 4.480 0.001 0.000 0.261 77 M C 2.219 178.547 176.300 0.047 0.000 1.064 77 M CA 1.657 56.982 55.300 0.042 0.000 1.102 77 M CB -1.324 31.290 32.600 0.025 0.000 1.369 77 M HN 0.372 nan 8.290 nan 0.000 0.408 78 G N -0.239 108.585 108.800 0.039 0.000 2.625 78 G HA2 -0.163 3.797 3.960 0.001 0.000 0.214 78 G HA3 -0.163 3.797 3.960 0.001 0.000 0.214 78 G C 1.694 176.628 174.900 0.057 0.000 1.132 78 G CA 0.504 45.629 45.100 0.041 0.000 0.782 78 G HN 0.319 nan 8.290 nan 0.000 0.538 79 K N -0.027 120.409 120.400 0.060 0.000 2.334 79 K HA 0.221 4.542 4.320 0.001 0.000 0.195 79 K C 1.076 177.769 176.600 0.154 0.000 1.045 79 K CA 0.662 56.993 56.287 0.073 0.000 1.004 79 K CB 0.433 32.916 32.500 -0.028 0.000 0.837 79 K HN 0.401 nan 8.250 nan 0.000 0.510 80 G N 0.787 109.659 108.800 0.120 0.000 3.209 80 G HA2 -0.071 3.889 3.960 0.001 0.000 0.686 80 G HA3 -0.071 3.889 3.960 0.001 0.000 0.686 80 G C 0.651 175.634 174.900 0.138 0.000 1.065 80 G CA -0.188 44.991 45.100 0.132 0.000 0.812 80 G HN 0.163 nan 8.290 nan 0.000 0.573 81 A N 1.557 124.443 122.820 0.109 0.000 1.933 81 A HA 0.260 4.581 4.320 0.001 0.000 0.218 81 A C 2.800 180.443 177.584 0.097 0.000 1.175 81 A CA 2.598 54.699 52.037 0.106 0.000 0.628 81 A CB -0.677 18.372 19.000 0.082 0.000 0.814 81 A HN 2.307 nan 8.150 nan 0.000 0.444 82 G N -1.660 107.204 108.800 0.108 0.000 2.408 82 G HA2 -0.251 3.709 3.960 0.001 0.000 0.217 82 G HA3 -0.251 3.709 3.960 0.001 0.000 0.217 82 G C 1.468 176.482 174.900 0.190 0.000 1.150 82 G CA 1.186 46.361 45.100 0.126 0.000 0.776 82 G HN 0.806 nan 8.290 nan 0.000 0.542 83 H N -0.255 118.858 119.070 0.071 0.000 2.353 83 H HA -0.085 4.472 4.556 0.001 0.000 0.300 83 H C 2.528 177.926 175.328 0.117 0.000 1.090 83 H CA 0.814 56.924 56.048 0.104 0.000 1.327 83 H CB 0.167 29.972 29.762 0.071 0.000 1.383 83 H HN 0.212 nan 8.280 nan 0.000 0.508 84 I N 0.492 121.153 120.570 0.153 0.000 2.127 84 I HA -0.239 3.932 4.170 0.001 0.000 0.241 84 I C 2.623 178.721 176.117 -0.031 0.000 1.075 84 I CA 0.790 62.084 61.300 -0.009 0.000 1.334 84 I CB -1.292 36.682 38.000 -0.045 0.000 1.040 84 I HN 0.217 nan 8.210 nan 0.000 0.405 85 V N 0.356 120.274 119.914 0.007 0.000 2.287 85 V HA -0.340 3.780 4.120 0.001 0.000 0.248 85 V C 2.444 178.593 176.094 0.091 0.000 1.053 85 V CA 2.099 64.405 62.300 0.010 0.000 1.027 85 V CB -1.066 30.794 31.823 0.062 0.000 0.646 85 V HN 0.370 nan 8.190 nan 0.000 0.447 86 Y N 1.940 122.273 120.300 0.055 0.000 2.128 86 Y HA -0.275 4.275 4.550 0.001 0.000 0.284 86 Y C 2.526 178.447 175.900 0.036 0.000 1.154 86 Y CA 2.833 60.968 58.100 0.060 0.000 1.149 86 Y CB -0.719 37.788 38.460 0.079 0.000 0.976 86 Y HN 0.194 nan 8.280 nan 0.000 0.505 87 K N 0.630 121.037 120.400 0.012 0.000 2.025 87 K HA -0.086 4.234 4.320 0.001 0.000 0.207 87 K C 1.916 178.397 176.600 -0.198 0.000 1.049 87 K CA 1.763 57.980 56.287 -0.116 0.000 0.933 87 K CB -1.241 31.255 32.500 -0.006 0.000 0.714 87 K HN 0.449 nan 8.250 nan 0.000 0.438 88 I N 1.241 121.696 120.570 -0.192 0.000 2.208 88 I HA -0.206 3.965 4.170 0.001 0.000 0.245 88 I C 2.895 178.838 176.117 -0.291 0.000 1.097 88 I CA 1.566 62.701 61.300 -0.274 0.000 1.363 88 I CB -1.277 36.535 38.000 -0.312 0.000 1.051 88 I HN 0.447 nan 8.210 nan 0.000 0.413 89 A N 0.870 123.557 122.820 -0.223 0.000 1.858 89 A HA -0.232 4.089 4.320 0.001 0.000 0.216 89 A C 2.404 179.855 177.584 -0.222 0.000 1.190 89 A CA 1.667 53.590 52.037 -0.190 0.000 0.617 89 A CB -0.503 18.430 19.000 -0.112 0.000 0.827 89 A HN 0.335 nan 8.150 nan 0.000 0.443 90 K N -0.595 119.627 120.400 -0.297 0.000 1.985 90 K HA -0.143 4.177 4.320 0.001 0.000 0.210 90 K C 2.025 178.506 176.600 -0.198 0.000 1.047 90 K CA 1.418 57.545 56.287 -0.267 0.000 0.932 90 K CB -0.244 32.039 32.500 -0.362 0.000 0.716 90 K HN 0.388 nan 8.250 nan 0.000 0.439 91 E N 0.843 120.922 120.200 -0.203 0.000 2.130 91 E HA -0.180 4.170 4.350 0.001 0.000 0.196 91 E C 1.494 177.989 176.600 -0.175 0.000 0.998 91 E CA 1.210 57.510 56.400 -0.168 0.000 0.806 91 E CB 0.084 29.683 29.700 -0.169 0.000 0.738 91 E HN 0.174 nan 8.360 nan 0.000 0.459 92 K N 0.526 120.788 120.400 -0.229 0.000 2.358 92 K HA 0.073 4.393 4.320 0.001 0.000 0.197 92 K C 0.013 176.521 176.600 -0.154 0.000 1.025 92 K CA -0.165 55.983 56.287 -0.230 0.000 1.104 92 K CB 0.220 32.471 32.500 -0.415 0.000 0.855 92 K HN 0.064 nan 8.250 nan 0.000 0.531 93 N N 1.548 120.166 118.700 -0.137 0.000 2.727 93 N HA -0.202 4.539 4.740 0.001 0.000 0.249 93 N C 0.055 175.518 175.510 -0.078 0.000 1.048 93 N CA 1.095 54.088 53.050 -0.096 0.000 0.714 93 N CB -2.095 36.350 38.487 -0.069 0.000 0.959 93 N HN 0.492 nan 8.380 nan 0.000 0.544 94 I N -3.904 116.610 120.570 -0.093 0.000 3.170 94 I HA 0.599 4.770 4.170 0.001 0.000 0.312 94 I C 0.824 176.915 176.117 -0.043 0.000 1.085 94 I CA -1.166 60.100 61.300 -0.056 0.000 0.999 94 I CB 1.856 39.826 38.000 -0.049 0.000 1.233 94 I HN 0.039 nan 8.210 nan 0.000 0.467 95 S N 1.246 116.939 115.700 -0.012 0.000 2.585 95 S HA 0.210 4.681 4.470 0.001 0.000 0.273 95 S C 1.018 175.636 174.600 0.030 0.000 1.339 95 S CA -0.634 57.568 58.200 0.002 0.000 1.028 95 S CB 1.611 64.813 63.200 0.004 0.000 0.906 95 S HN 0.539 nan 8.310 nan 0.000 0.528 96 V N 2.190 122.133 119.914 0.048 0.000 2.278 96 V HA -0.232 3.889 4.120 0.001 0.000 0.251 96 V C 2.918 179.127 176.094 0.190 0.000 1.062 96 V CA 2.569 64.944 62.300 0.126 0.000 1.038 96 V CB -1.141 30.752 31.823 0.118 0.000 0.646 96 V HN 0.979 nan 8.190 nan 0.000 0.447 97 R N 0.402 120.930 120.500 0.045 0.000 2.080 97 R HA -0.158 4.182 4.340 0.001 0.000 0.236 97 R C 2.221 178.628 176.300 0.178 0.000 1.137 97 R CA 1.891 57.997 56.100 0.011 0.000 0.943 97 R CB -0.562 29.690 30.300 -0.081 0.000 0.846 97 R HN 0.557 nan 8.270 nan 0.000 0.431 98 E N 0.041 120.309 120.200 0.114 0.000 2.072 98 E HA -0.135 4.216 4.350 0.001 0.000 0.191 98 E C 1.955 178.646 176.600 0.151 0.000 0.985 98 E CA 1.261 57.733 56.400 0.120 0.000 0.801 98 E CB -0.385 29.362 29.700 0.078 0.000 0.750 98 E HN 0.458 nan 8.360 nan 0.000 0.452 99 A N 1.477 124.368 122.820 0.118 0.000 1.865 99 A HA -0.149 4.171 4.320 0.001 0.000 0.217 99 A C 2.534 180.171 177.584 0.087 0.000 1.191 99 A CA 2.237 54.316 52.037 0.070 0.000 0.623 99 A CB -1.303 17.688 19.000 -0.015 0.000 0.826 99 A HN 0.353 nan 8.150 nan 0.000 0.444 100 G N -0.674 108.226 108.800 0.166 0.000 2.418 100 G HA2 -0.129 3.832 3.960 0.001 0.000 0.217 100 G HA3 -0.129 3.832 3.960 0.001 0.000 0.217 100 G C 1.485 176.388 174.900 0.006 0.000 1.158 100 G CA 1.187 46.246 45.100 -0.069 0.000 0.771 100 G HN 0.405 nan 8.290 nan 0.000 0.545 101 L N 1.298 122.652 121.223 0.218 0.000 2.046 101 L HA 0.104 4.445 4.340 0.001 0.000 0.208 101 L C 3.171 180.099 176.870 0.097 0.000 1.077 101 L CA 1.982 56.923 54.840 0.167 0.000 0.747 101 L CB -0.734 41.433 42.059 0.181 0.000 0.896 101 L HN 0.260 nan 8.230 nan 0.000 0.432 102 A N -0.701 122.180 122.820 0.102 0.000 1.865 102 A HA -0.218 4.103 4.320 0.001 0.000 0.217 102 A C 2.280 179.879 177.584 0.025 0.000 1.191 102 A CA 2.082 54.153 52.037 0.057 0.000 0.623 102 A CB -0.977 18.124 19.000 0.169 0.000 0.826 102 A HN 0.446 nan 8.150 nan 0.000 0.444 103 L N 0.506 121.729 121.223 -0.001 0.000 2.042 103 L HA -0.230 4.111 4.340 0.001 0.000 0.210 103 L C 2.986 179.993 176.870 0.229 0.000 1.076 103 L CA 1.778 56.570 54.840 -0.081 0.000 0.749 103 L CB -0.485 41.381 42.059 -0.321 0.000 0.893 103 L HN 0.636 nan 8.230 nan 0.000 0.432 104 S N -0.937 114.833 115.700 0.116 0.000 2.469 104 S HA -0.171 4.299 4.470 0.001 0.000 0.238 104 S C 1.416 176.091 174.600 0.126 0.000 0.998 104 S CA 1.052 59.327 58.200 0.124 0.000 0.957 104 S CB -0.286 62.946 63.200 0.053 0.000 0.764 104 S HN 0.533 nan 8.310 nan 0.000 0.514 105 E N 0.389 120.657 120.200 0.114 0.000 2.465 105 E HA 0.368 4.719 4.350 0.001 0.000 0.195 105 E C 0.975 177.636 176.600 0.101 0.000 1.028 105 E CA 0.117 56.565 56.400 0.080 0.000 0.899 105 E CB 0.286 30.010 29.700 0.039 0.000 1.032 105 E HN 0.635 nan 8.360 nan 0.000 0.468 106 G N 2.038 110.973 108.800 0.224 0.000 2.141 106 G HA2 -0.293 3.667 3.960 0.001 0.000 0.242 106 G HA3 -0.293 3.667 3.960 0.001 0.000 0.242 106 G C 0.049 175.111 174.900 0.270 0.000 0.982 106 G CA 0.031 45.319 45.100 0.313 0.000 0.662 106 G HN 0.154 nan 8.290 nan 0.000 0.527 107 K N -1.065 119.378 120.400 0.072 0.000 2.098 107 K HA 0.585 4.905 4.320 0.001 0.000 0.258 107 K C 0.753 177.240 176.600 -0.188 0.000 0.973 107 K CA -0.732 55.450 56.287 -0.175 0.000 0.898 107 K CB 0.916 33.133 32.500 -0.472 0.000 1.057 107 K HN 0.253 nan 8.250 nan 0.000 0.447 108 Y N -2.279 117.984 120.300 -0.062 0.000 4.929 108 Y HA -0.243 4.308 4.550 0.001 0.000 0.253 108 Y C 0.732 176.524 175.900 -0.181 0.000 0.946 108 Y CA 0.461 58.473 58.100 -0.147 0.000 1.905 108 Y CB -2.631 35.689 38.460 -0.233 0.000 1.400 108 Y HN 0.769 nan 8.280 nan 0.000 0.531 109 W N 0.668 122.026 121.300 0.096 0.000 2.374 109 W HA -0.063 4.597 4.660 0.001 0.000 0.288 109 W C 2.359 178.901 176.519 0.038 0.000 1.218 109 W CA 2.383 59.758 57.345 0.050 0.000 1.245 109 W CB -0.751 28.719 29.460 0.017 0.000 1.126 109 W HN 0.421 nan 8.180 nan 0.000 0.545 110 D N 0.242 120.784 120.400 0.237 0.000 2.104 110 D HA -0.227 4.413 4.640 0.001 0.000 0.194 110 D C 1.418 177.781 176.300 0.104 0.000 0.994 110 D CA 1.971 56.058 54.000 0.145 0.000 0.830 110 D CB -0.819 40.043 40.800 0.103 0.000 0.959 110 D HN 0.124 nan 8.370 nan 0.000 0.452 111 D N 0.157 120.610 120.400 0.089 0.000 2.117 111 D HA -0.029 4.611 4.640 0.001 0.000 0.197 111 D C 2.626 178.929 176.300 0.005 0.000 0.987 111 D CA 1.530 55.551 54.000 0.035 0.000 0.829 111 D CB -0.561 40.249 40.800 0.016 0.000 0.961 111 D HN 0.480 nan 8.370 nan 0.000 0.460 112 A N 1.163 123.982 122.820 -0.003 0.000 1.873 112 A HA -0.202 4.118 4.320 0.001 0.000 0.218 112 A C 2.413 180.030 177.584 0.054 0.000 1.193 112 A CA 1.247 53.272 52.037 -0.020 0.000 0.629 112 A CB -0.927 18.035 19.000 -0.063 0.000 0.826 112 A HN 0.191 nan 8.150 nan 0.000 0.447 113 I N -0.336 120.307 120.570 0.121 0.000 2.208 113 I HA -0.261 3.909 4.170 0.001 0.000 0.245 113 I C 1.734 177.880 176.117 0.048 0.000 1.097 113 I CA 0.978 62.337 61.300 0.099 0.000 1.363 113 I CB -0.328 37.737 38.000 0.108 0.000 1.051 113 I HN 0.489 nan 8.210 nan 0.000 0.413 114 Q N 0.000 119.822 119.800 0.037 0.000 2.315 114 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 114 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 114 Q CB 0.000 28.747 28.738 0.016 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481