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 2qbc_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 0.572 120.783 120.200 0.017 0.000 2.099 2 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 2 E C 0.137 176.753 176.600 0.027 0.000 0.962 2 E CA 1.007 57.421 56.400 0.024 0.000 0.826 2 E CB 0.223 29.939 29.700 0.026 0.000 0.788 2 E HN 0.893 nan 8.360 nan 0.000 0.461 3 T N 1.883 116.452 114.554 0.025 0.000 1.015 3 T HA -0.173 4.177 4.350 -0.000 0.000 0.718 3 T C 0.008 174.725 174.700 0.028 0.000 0.983 3 T CA 0.297 62.413 62.100 0.026 0.000 3.802 3 T CB -1.241 67.642 68.868 0.025 0.000 2.145 3 T HN 0.204 nan 8.240 nan 0.000 0.371 4 I N 2.494 123.081 120.570 0.028 0.000 3.217 4 I HA 1.034 5.204 4.170 -0.000 0.000 0.308 4 I C -0.065 176.059 176.117 0.012 0.000 1.091 4 I CA -0.776 60.539 61.300 0.026 0.000 1.013 4 I CB 2.108 40.131 38.000 0.038 0.000 1.250 4 I HN 0.985 nan 8.210 nan 0.000 0.496 5 A N 1.793 124.612 122.820 -0.002 0.000 2.560 5 A HA 0.647 4.967 4.320 -0.000 0.000 0.300 5 A C -1.049 176.515 177.584 -0.033 0.000 1.062 5 A CA -0.832 51.197 52.037 -0.014 0.000 0.767 5 A CB 0.975 19.970 19.000 -0.009 0.000 1.288 5 A HN 0.933 nan 8.150 nan 0.000 0.396 6 K N 1.500 121.878 120.400 -0.036 0.000 2.399 6 K HA 0.722 5.042 4.320 -0.000 0.000 0.260 6 K C -1.511 175.109 176.600 0.033 0.000 1.049 6 K CA -0.733 55.530 56.287 -0.040 0.000 0.890 6 K CB 1.566 34.001 32.500 -0.108 0.000 1.430 6 K HN 0.774 nan 8.250 nan 0.000 0.459 7 H N 0.779 119.812 119.070 -0.062 0.000 2.658 7 H HA 0.457 5.013 4.556 -0.000 0.000 0.337 7 H C -1.104 174.241 175.328 0.029 0.000 1.009 7 H CA -0.635 55.403 56.048 -0.015 0.000 1.231 7 H CB 1.136 30.890 29.762 -0.014 0.000 1.508 7 H HN 0.527 nan 8.280 nan 0.000 0.517 8 R N 3.115 123.909 120.500 0.490 0.000 2.407 8 R HA 0.254 4.594 4.340 -0.000 0.000 0.303 8 R C -0.202 176.246 176.300 0.246 0.000 0.981 8 R CA -0.707 55.588 56.100 0.326 0.000 0.905 8 R CB 0.782 31.146 30.300 0.105 0.000 1.099 8 R HN 0.818 nan 8.270 nan 0.000 0.459 9 H N -0.938 118.170 119.070 0.064 0.000 2.826 9 H HA -0.156 4.400 4.556 -0.000 0.000 0.306 9 H C -0.532 174.691 175.328 -0.174 0.000 1.235 9 H CA 0.425 56.403 56.048 -0.117 0.000 1.150 9 H CB -1.493 28.287 29.762 0.030 0.000 1.409 9 H HN 0.789 nan 8.280 nan 0.000 0.420 10 A N 1.773 124.381 122.820 -0.353 0.000 2.522 10 A HA 0.191 4.511 4.320 -0.000 0.000 0.256 10 A C 1.140 178.604 177.584 -0.200 0.000 1.086 10 A CA -0.277 51.457 52.037 -0.506 0.000 0.763 10 A CB 0.318 18.957 19.000 -0.601 0.000 1.024 10 A HN 0.279 nan 8.150 nan 0.000 0.502 11 R N 2.973 123.414 120.500 -0.098 0.000 4.113 11 R HA 0.098 4.438 4.340 -0.000 0.000 0.179 11 R C 0.500 176.768 176.300 -0.054 0.000 1.781 11 R CA 0.689 56.761 56.100 -0.046 0.000 1.402 11 R CB -0.801 29.496 30.300 -0.004 0.000 1.375 11 R HN 0.778 nan 8.270 nan 0.000 0.786 12 S N -1.169 114.486 115.700 -0.075 0.000 4.238 12 S HA 0.234 4.704 4.470 -0.000 0.000 0.167 12 S C 0.675 175.241 174.600 -0.056 0.000 0.921 12 S CA 0.745 58.908 58.200 -0.061 0.000 1.128 12 S CB 0.279 63.436 63.200 -0.072 0.000 1.636 12 S HN 0.551 nan 8.310 nan 0.000 0.753 13 S N 0.098 115.756 115.700 -0.070 0.000 7.248 13 S HA 0.600 5.070 4.470 -0.000 0.000 0.060 13 S C 0.530 175.092 174.600 -0.063 0.000 1.528 13 S CA 0.760 58.925 58.200 -0.059 0.000 0.935 13 S CB -0.118 63.060 63.200 -0.038 0.000 1.010 13 S HN 1.716 nan 8.310 nan 0.000 0.543 14 A N 1.428 124.222 122.820 -0.043 0.000 2.957 14 A HA 0.313 4.633 4.320 -0.000 0.000 0.114 14 A C 1.440 179.015 177.584 -0.015 0.000 1.422 14 A CA 1.051 53.070 52.037 -0.031 0.000 2.055 14 A CB -1.352 17.634 19.000 -0.023 0.000 2.028 14 A HN 1.047 nan 8.150 nan 0.000 0.884 15 Q N 0.899 120.694 119.800 -0.008 0.000 2.449 15 Q HA -0.056 4.284 4.340 -0.000 0.000 0.214 15 Q C 1.311 177.309 176.000 -0.004 0.000 0.986 15 Q CA 2.012 57.814 55.803 -0.001 0.000 0.893 15 Q CB -0.402 28.335 28.738 -0.001 0.000 0.940 15 Q HN 0.671 nan 8.270 nan 0.000 0.477 16 K N 0.102 120.496 120.400 -0.011 0.000 2.242 16 K HA 0.052 4.372 4.320 -0.000 0.000 0.200 16 K C 1.867 178.459 176.600 -0.012 0.000 1.050 16 K CA 0.891 57.172 56.287 -0.011 0.000 0.981 16 K CB 0.464 32.954 32.500 -0.016 0.000 0.795 16 K HN 0.093 nan 8.250 nan 0.000 0.477 17 V N 2.273 122.175 119.914 -0.020 0.000 2.331 17 V HA -0.127 3.993 4.120 -0.000 0.000 0.242 17 V C 2.059 178.148 176.094 -0.009 0.000 1.034 17 V CA 1.299 63.586 62.300 -0.022 0.000 1.027 17 V CB -0.624 31.172 31.823 -0.044 0.000 0.667 17 V HN 0.314 nan 8.190 nan 0.000 0.457 18 R N 1.066 121.565 120.500 -0.002 0.000 2.362 18 R HA -0.017 4.323 4.340 -0.000 0.000 0.204 18 R C 1.668 177.978 176.300 0.017 0.000 1.088 18 R CA 0.835 56.944 56.100 0.016 0.000 1.121 18 R CB -0.431 29.887 30.300 0.029 0.000 0.954 18 R HN 0.511 nan 8.270 nan 0.000 0.478 19 L N -0.628 120.600 121.223 0.009 0.000 2.357 19 L HA 0.090 4.430 4.340 -0.000 0.000 0.211 19 L C 1.790 178.667 176.870 0.012 0.000 1.075 19 L CA 0.656 55.502 54.840 0.010 0.000 0.830 19 L CB 0.379 42.441 42.059 0.005 0.000 0.996 19 L HN 0.049 nan 8.230 nan 0.000 0.467 20 V N -0.793 119.128 119.914 0.011 0.000 3.263 20 V HA 0.218 4.338 4.120 -0.000 0.000 0.248 20 V C 2.430 178.534 176.094 0.018 0.000 1.145 20 V CA 1.039 63.348 62.300 0.014 0.000 1.107 20 V CB 0.361 32.191 31.823 0.012 0.000 0.797 20 V HN 0.445 nan 8.190 nan 0.000 0.467 21 A N 0.808 123.639 122.820 0.017 0.000 1.908 21 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 21 A C 1.661 179.264 177.584 0.031 0.000 1.181 21 A CA 2.436 54.486 52.037 0.022 0.000 0.627 21 A CB -0.854 18.160 19.000 0.023 0.000 0.818 21 A HN 0.698 nan 8.150 nan 0.000 0.445 22 D N 0.282 120.701 120.400 0.031 0.000 2.182 22 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 22 D C 1.631 177.947 176.300 0.027 0.000 0.986 22 D CA 0.904 54.923 54.000 0.032 0.000 0.847 22 D CB -0.418 40.398 40.800 0.027 0.000 0.942 22 D HN 0.441 nan 8.370 nan 0.000 0.467 23 L N -0.022 121.216 121.223 0.024 0.000 2.129 23 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 23 L C 1.834 178.718 176.870 0.023 0.000 1.087 23 L CA 1.067 55.921 54.840 0.023 0.000 0.757 23 L CB -0.212 41.861 42.059 0.025 0.000 0.896 23 L HN 0.170 nan 8.230 nan 0.000 0.434 24 I N -1.855 118.731 120.570 0.026 0.000 5.197 24 I HA -0.015 4.155 4.170 -0.000 0.000 0.229 24 I C 0.968 177.102 176.117 0.028 0.000 0.946 24 I CA -0.528 60.787 61.300 0.026 0.000 1.629 24 I CB -0.101 37.915 38.000 0.027 0.000 1.444 24 I HN -0.041 nan 8.210 nan 0.000 0.457 25 R N 1.356 121.877 120.500 0.035 0.000 2.709 25 R HA -0.216 4.124 4.340 -0.000 0.000 0.275 25 R C 0.539 176.858 176.300 0.033 0.000 0.947 25 R CA 0.543 56.668 56.100 0.042 0.000 0.784 25 R CB -1.313 29.013 30.300 0.044 0.000 2.000 25 R HN 1.017 nan 8.270 nan 0.000 0.517 26 G N 2.012 110.831 108.800 0.032 0.000 2.268 26 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.240 26 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.240 26 G C 0.208 175.119 174.900 0.019 0.000 1.010 26 G CA 0.362 45.477 45.100 0.025 0.000 0.618 26 G HN 0.496 nan 8.290 nan 0.000 0.516 27 K N 1.410 121.820 120.400 0.017 0.000 2.686 27 K HA 0.246 4.566 4.320 -0.000 0.000 0.244 27 K C 1.136 177.743 176.600 0.011 0.000 1.262 27 K CA 0.425 56.719 56.287 0.012 0.000 1.199 27 K CB 0.062 32.568 32.500 0.011 0.000 1.428 27 K HN 0.371 nan 8.250 nan 0.000 0.247 28 K N -0.773 119.634 120.400 0.012 0.000 1.882 28 K HA -0.284 4.036 4.320 -0.000 0.000 0.199 28 K C 0.735 177.343 176.600 0.013 0.000 1.562 28 K CA 1.631 57.925 56.287 0.011 0.000 0.515 28 K CB -1.155 31.348 32.500 0.006 0.000 0.682 28 K HN 0.184 nan 8.250 nan 0.000 0.843 29 V N -1.549 118.372 119.914 0.011 0.000 3.154 29 V HA -0.030 4.090 4.120 -0.000 0.000 0.221 29 V C 1.957 178.058 176.094 0.012 0.000 1.504 29 V CA 1.054 63.362 62.300 0.014 0.000 1.243 29 V CB 0.432 32.264 31.823 0.015 0.000 1.115 29 V HN 0.655 nan 8.190 nan 0.000 0.481 30 S N 0.432 116.137 115.700 0.008 0.000 2.378 30 S HA -0.281 4.189 4.470 -0.000 0.000 0.221 30 S C 1.806 176.407 174.600 0.001 0.000 1.037 30 S CA 1.945 60.148 58.200 0.005 0.000 1.069 30 S CB -0.323 62.877 63.200 -0.000 0.000 1.006 30 S HN 0.490 nan 8.310 nan 0.000 0.423 31 Q N 0.408 120.205 119.800 -0.005 0.000 2.230 31 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 31 Q C 1.991 177.991 176.000 0.000 0.000 0.963 31 Q CA 0.861 56.656 55.803 -0.013 0.000 0.866 31 Q CB -0.331 28.396 28.738 -0.018 0.000 0.931 31 Q HN 0.538 nan 8.270 nan 0.000 0.452 32 A N -0.168 122.657 122.820 0.008 0.000 2.263 32 A HA 0.012 4.332 4.320 -0.000 0.000 0.205 32 A C 1.575 179.173 177.584 0.024 0.000 1.226 32 A CA 0.526 52.573 52.037 0.016 0.000 0.810 32 A CB -0.188 18.822 19.000 0.017 0.000 0.784 32 A HN 0.314 nan 8.150 nan 0.000 0.486 33 L N -2.672 118.566 121.223 0.026 0.000 2.758 33 L HA 0.145 4.485 4.340 -0.000 0.000 0.234 33 L C 1.162 178.070 176.870 0.062 0.000 1.049 33 L CA 0.233 55.097 54.840 0.039 0.000 0.908 33 L CB 0.319 42.398 42.059 0.034 0.000 1.362 33 L HN 0.094 nan 8.230 nan 0.000 0.499 34 D N 0.588 121.011 120.400 0.039 0.000 2.263 34 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 34 D C 2.081 178.428 176.300 0.079 0.000 0.971 34 D CA 1.062 55.081 54.000 0.032 0.000 0.867 34 D CB 0.241 40.991 40.800 -0.084 0.000 0.929 34 D HN 0.210 nan 8.370 nan 0.000 0.492 35 I N 0.670 121.276 120.570 0.061 0.000 2.110 35 I HA -0.201 3.969 4.170 -0.000 0.000 0.236 35 I C 2.349 178.539 176.117 0.121 0.000 1.068 35 I CA 0.628 61.974 61.300 0.077 0.000 1.333 35 I CB -1.062 36.965 38.000 0.044 0.000 1.054 35 I HN 0.039 nan 8.210 nan 0.000 0.402 36 L N 0.908 122.184 121.223 0.089 0.000 1.997 36 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 36 L C 2.772 179.695 176.870 0.088 0.000 1.074 36 L CA 2.696 57.579 54.840 0.073 0.000 0.763 36 L CB -2.631 39.459 42.059 0.051 0.000 0.890 36 L HN 0.423 nan 8.230 nan 0.000 0.434 37 T N -3.761 110.875 114.554 0.136 0.000 2.996 37 T HA -0.221 4.129 4.350 -0.000 0.000 0.271 37 T C 0.763 175.483 174.700 0.033 0.000 1.126 37 T CA 0.960 63.132 62.100 0.118 0.000 1.103 37 T CB -0.439 68.565 68.868 0.227 0.000 0.870 37 T HN 0.247 nan 8.240 nan 0.000 0.528 38 Y N 2.160 122.462 120.300 0.004 0.000 2.480 38 Y HA 0.410 4.960 4.550 -0.000 0.000 0.356 38 Y C 0.141 176.043 175.900 0.003 0.000 0.922 38 Y CA -1.403 56.699 58.100 0.003 0.000 1.146 38 Y CB 0.354 38.816 38.460 0.003 0.000 1.185 38 Y HN 0.315 nan 8.280 nan 0.000 0.624 39 T N -2.196 112.399 114.554 0.069 0.000 3.337 39 T HA 0.136 4.486 4.350 -0.000 0.000 0.321 39 T C -0.730 173.976 174.700 0.011 0.000 0.852 39 T CA -1.146 60.982 62.100 0.046 0.000 1.242 39 T CB -0.559 68.340 68.868 0.051 0.000 0.979 39 T HN 0.313 nan 8.240 nan 0.000 0.508 40 N N 2.388 121.086 118.700 -0.004 0.000 2.526 40 N HA 0.120 4.860 4.740 -0.000 0.000 0.302 40 N C -0.573 174.933 175.510 -0.007 0.000 1.232 40 N CA -0.073 52.968 53.050 -0.015 0.000 1.127 40 N CB -0.220 38.255 38.487 -0.020 0.000 1.476 40 N HN 0.701 nan 8.380 nan 0.000 0.498 41 K N 0.726 121.123 120.400 -0.005 0.000 2.565 41 K HA 0.086 4.406 4.320 -0.000 0.000 0.251 41 K C 0.300 176.898 176.600 -0.004 0.000 0.956 41 K CA -0.887 55.398 56.287 -0.003 0.000 0.809 41 K CB 2.170 34.671 32.500 0.001 0.000 1.267 41 K HN 0.082 nan 8.250 nan 0.000 0.438 42 K N 2.369 122.765 120.400 -0.006 0.000 2.031 42 K HA -0.329 3.991 4.320 -0.000 0.000 0.228 42 K C 1.700 178.298 176.600 -0.003 0.000 1.050 42 K CA 2.852 59.136 56.287 -0.006 0.000 0.980 42 K CB -0.523 31.972 32.500 -0.009 0.000 0.738 42 K HN 0.747 nan 8.250 nan 0.000 0.451 43 A N 0.275 123.090 122.820 -0.008 0.000 1.927 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 43 A C 2.393 179.979 177.584 0.002 0.000 1.185 43 A CA 2.733 54.764 52.037 -0.009 0.000 0.639 43 A CB -1.339 17.652 19.000 -0.015 0.000 0.820 43 A HN 0.644 nan 8.150 nan 0.000 0.451 44 A N -0.482 122.341 122.820 0.005 0.000 2.139 44 A HA 0.024 4.344 4.320 -0.000 0.000 0.221 44 A C 2.157 179.750 177.584 0.015 0.000 1.159 44 A CA 2.094 54.138 52.037 0.013 0.000 0.662 44 A CB -0.877 18.131 19.000 0.014 0.000 0.796 44 A HN 1.350 nan 8.150 nan 0.000 0.463 45 V N -3.626 116.295 119.914 0.012 0.000 3.431 45 V HA 0.158 4.277 4.120 -0.000 0.000 0.253 45 V C 1.910 178.021 176.094 0.029 0.000 1.184 45 V CA 0.974 63.283 62.300 0.015 0.000 1.104 45 V CB -0.402 31.426 31.823 0.009 0.000 0.799 45 V HN 0.370 nan 8.190 nan 0.000 0.462 46 L N 1.064 122.308 121.223 0.034 0.000 2.095 46 L HA 0.026 4.366 4.340 -0.000 0.000 0.204 46 L C 2.766 179.677 176.870 0.068 0.000 1.080 46 L CA 1.607 56.488 54.840 0.068 0.000 0.759 46 L CB -0.559 41.525 42.059 0.042 0.000 0.914 46 L HN 0.444 nan 8.230 nan 0.000 0.439 47 V N -1.859 118.074 119.914 0.032 0.000 2.548 47 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 47 V C 2.578 178.687 176.094 0.024 0.000 1.055 47 V CA 1.591 63.904 62.300 0.022 0.000 1.065 47 V CB -0.611 31.216 31.823 0.006 0.000 0.681 47 V HN 0.340 nan 8.190 nan 0.000 0.462 48 K N 1.501 121.916 120.400 0.026 0.000 2.009 48 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 48 K C 2.136 178.749 176.600 0.022 0.000 1.049 48 K CA 2.267 58.569 56.287 0.025 0.000 0.929 48 K CB -0.650 31.864 32.500 0.025 0.000 0.714 48 K HN 0.506 nan 8.250 nan 0.000 0.440 49 K N -0.044 120.370 120.400 0.023 0.000 1.978 49 K HA -0.127 4.193 4.320 -0.000 0.000 0.214 49 K C 2.005 178.610 176.600 0.008 0.000 1.049 49 K CA 1.914 58.209 56.287 0.013 0.000 0.939 49 K CB -0.473 32.034 32.500 0.012 0.000 0.721 49 K HN 0.036 nan 8.250 nan 0.000 0.441 50 V N 1.919 121.844 119.914 0.018 0.000 2.277 50 V HA -0.312 3.808 4.120 -0.000 0.000 0.253 50 V C 2.279 178.376 176.094 0.003 0.000 1.067 50 V CA 1.891 64.197 62.300 0.010 0.000 1.047 50 V CB -0.633 31.204 31.823 0.023 0.000 0.649 50 V HN 0.303 nan 8.190 nan 0.000 0.447 51 L N 1.322 122.550 121.223 0.009 0.000 1.943 51 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 51 L C 2.520 179.396 176.870 0.010 0.000 1.074 51 L CA 2.572 57.419 54.840 0.011 0.000 0.759 51 L CB -0.925 41.144 42.059 0.016 0.000 0.888 51 L HN 0.679 nan 8.230 nan 0.000 0.433 52 E N -1.795 118.412 120.200 0.011 0.000 2.461 52 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 52 E C 1.061 177.662 176.600 0.002 0.000 1.129 52 E CA 0.736 57.141 56.400 0.009 0.000 0.902 52 E CB -0.186 29.520 29.700 0.010 0.000 0.963 52 E HN 0.406 nan 8.360 nan 0.000 0.503 53 S N -0.560 115.139 115.700 -0.002 0.000 2.559 53 S HA 0.315 4.785 4.470 -0.000 0.000 0.226 53 S C 1.422 176.018 174.600 -0.006 0.000 1.030 53 S CA 0.139 58.333 58.200 -0.011 0.000 0.956 53 S CB 0.944 64.131 63.200 -0.022 0.000 0.900 53 S HN 0.464 nan 8.310 nan 0.000 0.510 54 A N 0.949 123.771 122.820 0.002 0.000 1.963 54 A HA 0.317 4.637 4.320 -0.000 0.000 0.207 54 A C 1.641 179.235 177.584 0.016 0.000 1.243 54 A CA 0.279 52.321 52.037 0.008 0.000 0.728 54 A CB -0.417 18.588 19.000 0.008 0.000 0.895 54 A HN 0.310 nan 8.150 nan 0.000 0.467 55 I N 0.901 121.480 120.570 0.015 0.000 2.264 55 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 55 I C 2.763 178.894 176.117 0.023 0.000 1.111 55 I CA 1.259 62.570 61.300 0.019 0.000 1.382 55 I CB -0.499 37.511 38.000 0.017 0.000 1.060 55 I HN 0.338 nan 8.210 nan 0.000 0.418 56 A N 0.086 122.917 122.820 0.020 0.000 1.855 56 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 56 A C 2.166 179.778 177.584 0.046 0.000 1.191 56 A CA 2.088 54.141 52.037 0.026 0.000 0.613 56 A CB -1.129 17.874 19.000 0.005 0.000 0.829 56 A HN 0.524 nan 8.150 nan 0.000 0.442 57 N N 0.003 118.725 118.700 0.036 0.000 2.334 57 N HA -0.117 4.623 4.740 -0.000 0.000 0.187 57 N C 1.789 177.334 175.510 0.057 0.000 1.016 57 N CA 0.775 53.857 53.050 0.053 0.000 0.879 57 N CB -0.187 38.320 38.487 0.032 0.000 0.965 57 N HN 0.550 nan 8.380 nan 0.000 0.438 58 A N 1.254 124.099 122.820 0.042 0.000 1.873 58 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 58 A C 2.055 179.660 177.584 0.036 0.000 1.186 58 A CA 1.100 53.157 52.037 0.033 0.000 0.616 58 A CB -0.133 18.883 19.000 0.026 0.000 0.823 58 A HN 0.111 nan 8.150 nan 0.000 0.442 59 E N -0.034 120.195 120.200 0.047 0.000 1.998 59 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 59 E C 1.079 177.715 176.600 0.058 0.000 0.994 59 E CA 0.412 56.840 56.400 0.048 0.000 0.835 59 E CB -1.005 28.729 29.700 0.057 0.000 0.786 59 E HN 0.700 nan 8.360 nan 0.000 0.467 60 H N 1.267 120.338 119.070 0.001 0.000 2.711 60 H HA -0.055 4.501 4.556 -0.000 0.000 0.381 60 H C 0.930 176.258 175.328 0.001 0.000 1.535 60 H CA 1.411 57.460 56.048 0.000 0.000 1.470 60 H CB 0.298 30.060 29.762 -0.001 0.000 1.551 60 H HN 0.277 nan 8.280 nan 0.000 0.613 61 N N -0.667 117.936 118.700 -0.162 0.000 3.267 61 N HA -0.282 4.458 4.740 -0.000 0.000 0.194 61 N C -0.491 174.987 175.510 -0.054 0.000 0.368 61 N CA 2.076 55.126 53.050 0.000 0.000 2.017 61 N CB -0.964 37.608 38.487 0.142 0.000 1.401 61 N HN 0.676 nan 8.380 nan 0.000 0.383 62 D N 0.229 120.626 120.400 -0.006 0.000 2.668 62 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 62 D C 1.188 177.484 176.300 -0.007 0.000 1.150 62 D CA 0.248 54.241 54.000 -0.012 0.000 1.090 62 D CB -0.444 40.358 40.800 0.003 0.000 1.244 62 D HN 0.687 nan 8.370 nan 0.000 0.636 63 G N -0.182 108.616 108.800 -0.003 0.000 2.586 63 G HA2 0.288 4.248 3.960 -0.000 0.000 0.308 63 G HA3 0.288 4.248 3.960 -0.000 0.000 0.308 63 G C -0.330 174.568 174.900 -0.003 0.000 1.317 63 G CA 0.812 45.913 45.100 0.001 0.000 0.922 63 G HN 1.323 nan 8.290 nan 0.000 0.551 64 A N -1.482 121.339 122.820 0.002 0.000 2.571 64 A HA 0.623 4.943 4.320 -0.000 0.000 0.296 64 A C -0.299 177.288 177.584 0.006 0.000 1.005 64 A CA 1.115 53.153 52.037 0.001 0.000 0.682 64 A CB 0.767 19.764 19.000 -0.006 0.000 1.292 64 A HN 2.808 nan 8.150 nan 0.000 0.420 65 D N -0.071 120.334 120.400 0.007 0.000 10.050 65 D HA -0.151 4.489 4.640 -0.000 0.000 0.307 65 D C 0.619 176.926 176.300 0.011 0.000 2.837 65 D CA 1.050 55.055 54.000 0.008 0.000 2.563 65 D CB 0.054 40.857 40.800 0.005 0.000 1.087 65 D HN 1.443 nan 8.370 nan 0.000 0.825 66 I N 0.440 121.017 120.570 0.012 0.000 3.645 66 I HA 0.027 4.197 4.170 -0.000 0.000 0.300 66 I C 1.468 177.591 176.117 0.010 0.000 1.260 66 I CA 0.499 61.807 61.300 0.013 0.000 1.365 66 I CB -0.539 37.470 38.000 0.015 0.000 1.077 66 I HN 0.211 nan 8.210 nan 0.000 0.439 67 D N 2.822 123.227 120.400 0.009 0.000 2.265 67 D HA -0.163 4.477 4.640 -0.000 0.000 0.208 67 D C 0.575 176.878 176.300 0.006 0.000 0.977 67 D CA 1.563 55.567 54.000 0.007 0.000 0.871 67 D CB -0.018 40.785 40.800 0.005 0.000 0.925 67 D HN 0.640 nan 8.370 nan 0.000 0.485 68 D N 0.166 120.570 120.400 0.007 0.000 2.643 68 D HA 0.090 4.730 4.640 -0.000 0.000 0.244 68 D C -0.002 176.303 176.300 0.009 0.000 1.257 68 D CA -0.428 53.576 54.000 0.007 0.000 0.831 68 D CB -0.011 40.792 40.800 0.005 0.000 1.043 68 D HN -0.041 nan 8.370 nan 0.000 0.488 69 L N 1.276 122.505 121.223 0.010 0.000 2.309 69 L HA 0.440 4.780 4.340 -0.000 0.000 0.282 69 L C 0.196 177.074 176.870 0.013 0.000 1.036 69 L CA -0.580 54.267 54.840 0.013 0.000 0.806 69 L CB 1.682 43.750 42.059 0.015 0.000 1.220 69 L HN 0.090 nan 8.230 nan 0.000 0.429 70 K N 1.448 121.857 120.400 0.016 0.000 2.464 70 K HA 0.515 4.835 4.320 -0.000 0.000 0.253 70 K C -0.836 175.777 176.600 0.022 0.000 0.933 70 K CA -0.842 55.455 56.287 0.017 0.000 0.801 70 K CB 2.107 34.616 32.500 0.015 0.000 1.271 70 K HN 0.178 nan 8.250 nan 0.000 0.430 71 V N 4.548 124.477 119.914 0.025 0.000 2.070 71 V HA -0.064 4.056 4.120 -0.000 0.000 0.239 71 V C 1.138 177.255 176.094 0.038 0.000 1.472 71 V CA 0.845 63.165 62.300 0.032 0.000 1.453 71 V CB -1.299 30.543 31.823 0.032 0.000 1.503 71 V HN 1.035 nan 8.190 nan 0.000 0.501 72 T N 2.033 116.610 114.554 0.037 0.000 2.760 72 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 72 T C 0.831 175.562 174.700 0.052 0.000 1.047 72 T CA 1.536 63.658 62.100 0.038 0.000 1.139 72 T CB -0.004 68.884 68.868 0.033 0.000 0.855 72 T HN 0.549 nan 8.240 nan 0.000 0.471 73 K N -0.470 119.977 120.400 0.078 0.000 2.546 73 K HA 0.714 5.034 4.320 -0.000 0.000 0.264 73 K C -2.154 174.551 176.600 0.176 0.000 0.937 73 K CA -1.159 55.202 56.287 0.123 0.000 0.833 73 K CB 2.133 34.712 32.500 0.132 0.000 1.378 73 K HN 0.176 nan 8.250 nan 0.000 0.432 74 I N 3.620 124.336 120.570 0.244 0.000 2.841 74 I HA 0.803 4.973 4.170 -0.000 0.000 0.298 74 I C -2.100 174.246 176.117 0.382 0.000 1.304 74 I CA -0.427 61.002 61.300 0.216 0.000 1.019 74 I CB 1.600 39.656 38.000 0.093 0.000 1.282 74 I HN 0.596 nan 8.210 nan 0.000 0.432 75 F N 5.879 125.837 119.950 0.012 0.000 2.793 75 F HA 0.693 5.220 4.527 -0.000 0.000 0.316 75 F C -1.788 174.021 175.800 0.015 0.000 1.147 75 F CA -0.977 57.029 58.000 0.011 0.000 0.930 75 F CB 0.280 39.285 39.000 0.008 0.000 1.277 75 F HN 0.485 nan 8.300 nan 0.000 0.443 76 V N -0.875 119.084 119.914 0.076 0.000 2.876 76 V HA 0.932 5.052 4.120 -0.000 0.000 0.312 76 V C -1.567 174.596 176.094 0.114 0.000 1.085 76 V CA -0.495 61.801 62.300 -0.005 0.000 0.945 76 V CB 1.863 33.670 31.823 -0.027 0.000 1.017 76 V HN 0.901 nan 8.190 nan 0.000 0.428 77 D N 1.174 121.641 120.400 0.111 0.000 2.490 77 D HA 0.427 5.067 4.640 -0.000 0.000 0.232 77 D C -0.785 175.553 176.300 0.064 0.000 1.053 77 D CA -0.655 53.422 54.000 0.130 0.000 0.914 77 D CB 1.576 42.488 40.800 0.187 0.000 1.431 77 D HN 0.764 nan 8.370 nan 0.000 0.483 78 E N 0.444 120.670 120.200 0.044 0.000 2.493 78 E HA 0.340 4.690 4.350 -0.000 0.000 0.255 78 E C 0.069 176.644 176.600 -0.041 0.000 0.999 78 E CA 0.013 56.408 56.400 -0.008 0.000 0.934 78 E CB 0.603 30.308 29.700 0.010 0.000 0.940 78 E HN 0.455 nan 8.360 nan 0.000 0.473 79 G N 3.824 112.511 108.800 -0.188 0.000 2.461 79 G HA2 0.332 4.292 3.960 -0.000 0.000 0.329 79 G HA3 0.332 4.292 3.960 -0.000 0.000 0.329 79 G C -2.513 172.326 174.900 -0.102 0.000 1.170 79 G CA -1.583 43.311 45.100 -0.343 0.000 0.935 79 G HN 0.287 nan 8.290 nan 0.000 0.492 80 P HA 0.050 nan 4.420 nan 0.000 0.252 80 P C 0.325 177.640 177.300 0.025 0.000 1.183 80 P CA 0.084 63.220 63.100 0.061 0.000 0.973 80 P CB -0.018 31.765 31.700 0.139 0.000 0.990 81 S N 4.065 119.767 115.700 0.003 0.000 2.533 81 S HA 0.267 4.737 4.470 -0.000 0.000 0.282 81 S C 0.351 174.950 174.600 -0.002 0.000 1.304 81 S CA -0.680 57.516 58.200 -0.007 0.000 1.063 81 S CB 0.159 63.353 63.200 -0.010 0.000 0.881 81 S HN 0.228 nan 8.310 nan 0.000 0.493 82 M N 3.457 123.053 119.600 -0.007 0.000 2.217 82 M HA 0.277 4.757 4.480 -0.000 0.000 0.354 82 M C 0.367 176.663 176.300 -0.006 0.000 1.225 82 M CA -0.212 55.084 55.300 -0.007 0.000 1.137 82 M CB 0.447 33.040 32.600 -0.011 0.000 1.576 82 M HN 0.488 nan 8.290 nan 0.000 0.461 83 K N 2.920 123.318 120.400 -0.005 0.000 2.144 83 K HA 0.647 4.967 4.320 -0.000 0.000 0.270 83 K C -0.484 176.113 176.600 -0.005 0.000 1.005 83 K CA -0.408 55.877 56.287 -0.004 0.000 0.932 83 K CB 1.738 34.237 32.500 -0.002 0.000 1.021 83 K HN 0.600 nan 8.250 nan 0.000 0.462 84 R N 0.487 120.984 120.500 -0.004 0.000 2.844 84 R HA 0.588 4.928 4.340 -0.000 0.000 0.264 84 R C -1.165 175.133 176.300 -0.004 0.000 1.077 84 R CA -0.589 55.508 56.100 -0.005 0.000 0.953 84 R CB 1.336 31.633 30.300 -0.005 0.000 1.272 84 R HN 0.579 nan 8.270 nan 0.000 0.447 85 I N 1.364 121.932 120.570 -0.004 0.000 2.619 85 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 85 I C -0.936 175.179 176.117 -0.003 0.000 1.100 85 I CA -0.702 60.596 61.300 -0.003 0.000 1.043 85 I CB 2.169 40.168 38.000 -0.003 0.000 1.239 85 I HN 0.310 nan 8.210 nan 0.000 0.420 86 M N 6.763 126.362 119.600 -0.003 0.000 2.134 86 M HA 0.437 4.917 4.480 -0.000 0.000 0.310 86 M C -2.705 173.593 176.300 -0.002 0.000 0.966 86 M CA -1.753 53.545 55.300 -0.003 0.000 0.922 86 M CB 2.376 34.974 32.600 -0.003 0.000 1.537 86 M HN 0.078 nan 8.290 nan 0.000 0.424 87 P HA 0.210 nan 4.420 nan 0.000 0.265 87 P C -0.762 176.537 177.300 -0.002 0.000 1.193 87 P CA 0.061 63.160 63.100 -0.002 0.000 0.765 87 P CB 0.651 32.350 31.700 -0.002 0.000 0.823 88 R N 1.826 122.325 120.500 -0.002 0.000 2.905 88 R HA 0.771 5.111 4.340 -0.000 0.000 0.260 88 R C -0.829 175.470 176.300 -0.001 0.000 1.086 88 R CA -1.267 54.832 56.100 -0.002 0.000 0.978 88 R CB 0.785 31.084 30.300 -0.001 0.000 1.215 88 R HN 0.437 nan 8.270 nan 0.000 0.480 89 A N 1.546 124.365 122.820 -0.001 0.000 2.511 89 A HA 0.257 4.577 4.320 -0.000 0.000 0.242 89 A C -0.505 177.079 177.584 -0.001 0.000 1.069 89 A CA 0.451 52.487 52.037 -0.001 0.000 0.763 89 A CB -0.272 18.727 19.000 -0.001 0.000 1.001 89 A HN 0.692 nan 8.150 nan 0.000 0.498 90 K N 1.050 121.449 120.400 -0.001 0.000 3.218 90 K HA -0.164 4.156 4.320 -0.000 0.000 0.276 90 K C 0.777 177.376 176.600 -0.001 0.000 1.173 90 K CA 0.694 56.980 56.287 -0.001 0.000 0.812 90 K CB -2.217 30.283 32.500 -0.001 0.000 1.275 90 K HN 2.436 nan 8.250 nan 0.000 0.504 91 G N 0.346 109.145 108.800 -0.001 0.000 2.198 91 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 91 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 91 G C -0.009 174.891 174.900 -0.001 0.000 1.025 91 G CA 0.850 45.950 45.100 -0.001 0.000 0.769 91 G HN 0.398 nan 8.290 nan 0.000 0.507 92 R N -0.181 120.319 120.500 -0.001 0.000 2.536 92 R HA 0.775 5.115 4.340 -0.000 0.000 0.279 92 R C 0.478 176.777 176.300 -0.001 0.000 1.001 92 R CA 0.260 56.360 56.100 -0.001 0.000 1.027 92 R CB 1.349 31.648 30.300 -0.001 0.000 1.096 92 R HN 0.540 nan 8.270 nan 0.000 0.502 93 A N 1.263 124.082 122.820 -0.001 0.000 2.387 93 A HA 0.626 4.946 4.320 -0.000 0.000 0.303 93 A C -1.368 176.215 177.584 -0.001 0.000 1.145 93 A CA -0.717 51.319 52.037 -0.001 0.000 0.801 93 A CB 1.403 20.402 19.000 -0.001 0.000 1.342 93 A HN 0.614 nan 8.150 nan 0.000 0.440 94 D N -0.747 119.652 120.400 -0.002 0.000 2.857 94 D HA 0.374 5.014 4.640 -0.000 0.000 0.227 94 D C 0.715 177.014 176.300 -0.002 0.000 1.192 94 D CA -0.550 53.449 54.000 -0.002 0.000 0.857 94 D CB 2.243 43.041 40.800 -0.002 0.000 1.645 94 D HN 0.479 nan 8.370 nan 0.000 0.482 95 R N 1.999 122.498 120.500 -0.002 0.000 2.115 95 R HA -0.073 4.267 4.340 -0.000 0.000 0.239 95 R C 0.724 177.023 176.300 -0.003 0.000 1.133 95 R CA 1.064 57.163 56.100 -0.002 0.000 0.935 95 R CB -0.650 29.649 30.300 -0.001 0.000 0.853 95 R HN 0.747 nan 8.270 nan 0.000 0.433 96 I N 0.685 121.253 120.570 -0.003 0.000 7.683 96 I HA -0.239 3.931 4.170 -0.000 0.000 0.126 96 I C -1.476 174.638 176.117 -0.005 0.000 1.653 96 I CA -0.006 61.291 61.300 -0.004 0.000 2.302 96 I CB 0.118 38.115 38.000 -0.004 0.000 3.342 96 I HN 0.071 nan 8.210 nan 0.000 0.243 97 L N 9.116 130.335 121.223 -0.006 0.000 2.295 97 L HA 0.390 4.730 4.340 -0.000 0.000 0.285 97 L C 0.574 177.438 176.870 -0.010 0.000 1.035 97 L CA -0.123 54.713 54.840 -0.007 0.000 0.806 97 L CB 1.344 43.398 42.059 -0.007 0.000 1.214 97 L HN 0.538 nan 8.230 nan 0.000 0.426 98 K N 4.316 124.709 120.400 -0.011 0.000 2.778 98 K HA 0.245 4.565 4.320 -0.000 0.000 0.238 98 K C -0.041 176.548 176.600 -0.019 0.000 1.233 98 K CA -0.462 55.817 56.287 -0.014 0.000 1.195 98 K CB 0.374 32.866 32.500 -0.013 0.000 1.743 98 K HN 0.513 nan 8.250 nan 0.000 0.418 99 R N 0.560 121.047 120.500 -0.023 0.000 2.697 99 R HA 0.016 4.356 4.340 -0.000 0.000 0.265 99 R C 0.496 176.766 176.300 -0.050 0.000 1.009 99 R CA 0.258 56.339 56.100 -0.033 0.000 1.099 99 R CB -0.383 29.898 30.300 -0.032 0.000 0.965 99 R HN 0.196 nan 8.270 nan 0.000 0.428 100 T N -1.357 113.153 114.554 -0.074 0.000 2.938 100 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 100 T C -0.152 174.428 174.700 -0.201 0.000 1.028 100 T CA -0.982 61.048 62.100 -0.117 0.000 1.005 100 T CB 1.835 70.653 68.868 -0.083 0.000 1.157 100 T HN 0.559 nan 8.240 nan 0.000 0.550 101 S N -0.206 115.336 115.700 -0.263 0.000 2.638 101 S HA 0.566 5.036 4.470 -0.000 0.000 0.302 101 S C -1.156 173.219 174.600 -0.375 0.000 1.096 101 S CA -0.924 57.112 58.200 -0.272 0.000 0.953 101 S CB 0.991 64.084 63.200 -0.180 0.000 1.107 101 S HN 0.790 nan 8.310 nan 0.000 0.503 102 H N 1.089 120.060 119.070 -0.164 0.000 2.348 102 H HA 0.434 4.990 4.556 -0.000 0.000 0.232 102 H C -0.354 174.852 175.328 -0.203 0.000 1.419 102 H CA -0.579 55.357 56.048 -0.187 0.000 1.416 102 H CB -0.194 29.473 29.762 -0.158 0.000 1.510 102 H HN 0.463 nan 8.280 nan 0.000 0.507 103 I N 1.458 121.976 120.570 -0.086 0.000 2.813 103 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 103 I C 0.280 176.259 176.117 -0.230 0.000 1.196 103 I CA 0.860 62.072 61.300 -0.146 0.000 1.421 103 I CB 0.591 38.541 38.000 -0.084 0.000 1.365 103 I HN 0.282 nan 8.210 nan 0.000 0.591 104 T N 4.551 118.862 114.554 -0.405 0.000 3.348 104 T HA 0.304 4.654 4.350 -0.000 0.000 0.328 104 T C -0.486 174.000 174.700 -0.358 0.000 0.913 104 T CA -0.484 61.315 62.100 -0.502 0.000 1.043 104 T CB 1.073 69.310 68.868 -1.052 0.000 1.021 104 T HN 0.178 nan 8.240 nan 0.000 0.461 105 V N 3.148 122.974 119.914 -0.146 0.000 2.539 105 V HA 0.616 4.736 4.120 -0.000 0.000 0.292 105 V C -0.060 176.034 176.094 0.001 0.000 1.045 105 V CA -0.635 61.637 62.300 -0.047 0.000 0.945 105 V CB 1.845 33.657 31.823 -0.020 0.000 0.993 105 V HN 0.696 nan 8.190 nan 0.000 0.464 106 V N 5.094 125.036 119.914 0.047 0.000 2.443 106 V HA 0.277 4.397 4.120 -0.000 0.000 0.272 106 V C -0.216 175.909 176.094 0.051 0.000 1.002 106 V CA -0.443 61.895 62.300 0.064 0.000 0.840 106 V CB 1.487 33.378 31.823 0.114 0.000 1.042 106 V HN 0.620 nan 8.190 nan 0.000 0.446 107 V N 3.960 123.895 119.914 0.036 0.000 2.607 107 V HA 0.843 4.963 4.120 -0.000 0.000 0.289 107 V C 0.244 176.354 176.094 0.028 0.000 1.053 107 V CA 0.865 63.183 62.300 0.030 0.000 0.996 107 V CB 1.907 33.744 31.823 0.024 0.000 0.995 107 V HN 0.923 nan 8.190 nan 0.000 0.476 108 S N 2.870 118.585 115.700 0.025 0.000 2.880 108 S HA 0.502 4.972 4.470 -0.000 0.000 0.308 108 S C -0.054 174.556 174.600 0.016 0.000 1.195 108 S CA 0.152 58.365 58.200 0.021 0.000 0.866 108 S CB 1.680 64.893 63.200 0.022 0.000 1.254 108 S HN 0.835 nan 8.310 nan 0.000 0.571 109 D N 0.542 120.950 120.400 0.013 0.000 2.527 109 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 109 D C 0.887 177.193 176.300 0.009 0.000 1.029 109 D CA 0.181 54.188 54.000 0.010 0.000 0.951 109 D CB -0.265 40.540 40.800 0.008 0.000 1.093 109 D HN 0.343 nan 8.370 nan 0.000 0.464 110 R N 0.000 120.505 120.500 0.009 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.105 56.100 0.008 0.000 0.921 110 R CB 0.000 30.304 30.300 0.007 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535