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 2aw4_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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 E N 2.992 123.205 120.200 0.022 0.000 1.833 2 E HA 0.037 4.387 4.350 -0.000 0.000 0.258 2 E C -0.355 176.257 176.600 0.020 0.000 1.257 2 E CA 0.758 57.170 56.400 0.021 0.000 1.003 2 E CB 0.001 29.715 29.700 0.023 0.000 1.068 2 E HN 0.755 nan 8.360 nan 0.000 0.422 3 T N 5.095 119.661 114.554 0.019 0.000 1.078 3 T HA -0.172 4.178 4.350 -0.000 0.000 0.725 3 T C 0.333 175.038 174.700 0.009 0.000 0.986 3 T CA 0.403 62.513 62.100 0.016 0.000 3.841 3 T CB -0.656 68.222 68.868 0.017 0.000 2.111 3 T HN 0.396 nan 8.240 nan 0.000 0.364 4 I N 3.038 123.611 120.570 0.005 0.000 3.869 4 I HA 0.881 5.051 4.170 -0.000 0.000 0.260 4 I C 1.351 177.460 176.117 -0.012 0.000 1.160 4 I CA -0.459 60.836 61.300 -0.007 0.000 1.248 4 I CB 0.501 38.498 38.000 -0.005 0.000 1.393 4 I HN 0.732 nan 8.210 nan 0.000 0.473 5 A N -0.723 122.086 122.820 -0.019 0.000 1.920 5 A HA 0.142 4.462 4.320 -0.000 0.000 0.204 5 A C 0.286 177.871 177.584 0.002 0.000 1.850 5 A CA 0.592 52.624 52.037 -0.008 0.000 1.593 5 A CB -0.310 18.683 19.000 -0.011 0.000 1.470 5 A HN 0.760 nan 8.150 nan 0.000 0.377 6 K N -1.044 119.344 120.400 -0.020 0.000 2.238 6 K HA -0.252 4.068 4.320 -0.000 0.000 0.375 6 K C 0.079 176.756 176.600 0.129 0.000 1.602 6 K CA 1.755 58.043 56.287 0.001 0.000 0.888 6 K CB -1.014 31.459 32.500 -0.044 0.000 1.136 6 K HN 0.990 nan 8.250 nan 0.000 0.859 7 H N 0.107 119.207 119.070 0.049 0.000 3.681 7 H HA 0.653 5.209 4.556 -0.000 0.000 0.332 7 H C -1.197 174.251 175.328 0.199 0.000 1.668 7 H CA -0.565 55.541 56.048 0.097 0.000 1.170 7 H CB 1.536 31.350 29.762 0.086 0.000 1.645 7 H HN 0.597 nan 8.280 nan 0.000 0.703 8 R N 0.637 121.044 120.500 -0.155 0.000 5.297 8 R HA 0.159 4.499 4.340 -0.000 0.000 0.244 8 R C -0.864 175.360 176.300 -0.127 0.000 0.965 8 R CA 0.142 56.249 56.100 0.012 0.000 1.454 8 R CB -0.773 29.529 30.300 0.004 0.000 1.201 8 R HN 1.078 nan 8.270 nan 0.000 0.681 9 H N 1.193 120.180 119.070 -0.138 0.000 1.452 9 H HA -0.415 4.141 4.556 -0.000 0.000 0.090 9 H C 0.995 176.323 175.328 -0.001 0.000 0.629 9 H CA 2.245 58.242 56.048 -0.086 0.000 1.901 9 H CB -0.606 29.110 29.762 -0.077 0.000 2.257 9 H HN 0.944 nan 8.280 nan 0.000 0.961 10 A N 0.753 123.632 122.820 0.098 0.000 1.699 10 A HA -0.363 3.957 4.320 -0.000 0.000 0.227 10 A C 0.930 178.514 177.584 -0.001 0.000 0.493 10 A CA 3.085 55.186 52.037 0.107 0.000 1.113 10 A CB -1.457 17.767 19.000 0.373 0.000 1.450 10 A HN 1.541 nan 8.150 nan 0.000 0.714 11 R N -2.128 118.360 120.500 -0.021 0.000 1.077 11 R HA 0.118 4.458 4.340 -0.000 0.000 0.427 11 R C -0.243 176.035 176.300 -0.037 0.000 1.320 11 R CA 1.390 57.451 56.100 -0.066 0.000 0.824 11 R CB -1.414 28.825 30.300 -0.102 0.000 2.809 11 R HN 2.036 nan 8.270 nan 0.000 0.514 12 S N 2.479 118.155 115.700 -0.041 0.000 2.708 12 S HA 0.101 4.571 4.470 -0.000 0.000 0.214 12 S C -0.456 174.125 174.600 -0.033 0.000 0.820 12 S CA 1.267 59.446 58.200 -0.036 0.000 1.439 12 S CB -0.267 62.908 63.200 -0.042 0.000 1.275 12 S HN 2.125 nan 8.310 nan 0.000 0.588 13 S N 0.315 115.995 115.700 -0.034 0.000 3.650 13 S HA 0.027 4.497 4.470 -0.000 0.000 0.800 13 S C 1.080 175.670 174.600 -0.016 0.000 1.435 13 S CA 0.746 58.931 58.200 -0.024 0.000 1.244 13 S CB -1.204 61.987 63.200 -0.016 0.000 0.437 13 S HN 1.787 nan 8.310 nan 0.000 0.571 14 A N 2.765 125.584 122.820 -0.001 0.000 1.838 14 A HA 0.047 4.367 4.320 -0.000 0.000 0.215 14 A C 2.268 179.863 177.584 0.019 0.000 1.273 14 A CA 1.588 53.636 52.037 0.017 0.000 0.602 14 A CB -1.432 17.589 19.000 0.036 0.000 0.934 14 A HN 1.504 nan 8.150 nan 0.000 0.461 15 Q N -0.154 119.657 119.800 0.020 0.000 2.197 15 Q HA -0.305 4.035 4.340 -0.000 0.000 0.211 15 Q C 1.862 177.868 176.000 0.010 0.000 0.993 15 Q CA 2.135 57.949 55.803 0.018 0.000 0.883 15 Q CB -0.503 28.244 28.738 0.015 0.000 0.916 15 Q HN 0.612 nan 8.270 nan 0.000 0.418 16 K N 0.344 120.746 120.400 0.003 0.000 2.044 16 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 16 K C 2.267 178.863 176.600 -0.006 0.000 1.049 16 K CA 2.134 58.419 56.287 -0.004 0.000 0.927 16 K CB -0.187 32.307 32.500 -0.010 0.000 0.713 16 K HN 0.409 nan 8.250 nan 0.000 0.443 17 V N -1.249 118.660 119.914 -0.008 0.000 2.878 17 V HA 0.028 4.148 4.120 -0.000 0.000 0.250 17 V C 2.000 178.094 176.094 0.000 0.000 1.075 17 V CA 1.012 63.304 62.300 -0.014 0.000 1.096 17 V CB -0.232 31.576 31.823 -0.024 0.000 0.724 17 V HN 0.079 nan 8.190 nan 0.000 0.467 18 R N 0.164 120.673 120.500 0.016 0.000 2.189 18 R HA 0.060 4.400 4.340 -0.000 0.000 0.223 18 R C 1.750 178.063 176.300 0.022 0.000 1.092 18 R CA 1.444 57.562 56.100 0.030 0.000 0.989 18 R CB -0.886 29.439 30.300 0.042 0.000 0.876 18 R HN 0.522 nan 8.270 nan 0.000 0.457 19 L N -0.248 120.983 121.223 0.013 0.000 2.023 19 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 19 L C 2.249 179.124 176.870 0.007 0.000 1.073 19 L CA 1.706 56.552 54.840 0.011 0.000 0.745 19 L CB -0.604 41.460 42.059 0.007 0.000 0.900 19 L HN 0.202 nan 8.230 nan 0.000 0.435 20 V N -2.951 116.963 119.914 0.000 0.000 2.594 20 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 20 V C 2.444 178.535 176.094 -0.005 0.000 1.069 20 V CA 1.355 63.652 62.300 -0.004 0.000 1.082 20 V CB -1.761 30.053 31.823 -0.015 0.000 0.680 20 V HN 0.342 nan 8.190 nan 0.000 0.469 21 A N 0.751 123.569 122.820 -0.002 0.000 1.902 21 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 21 A C 2.019 179.610 177.584 0.010 0.000 1.181 21 A CA 1.945 53.981 52.037 -0.001 0.000 0.623 21 A CB -0.871 18.132 19.000 0.006 0.000 0.818 21 A HN 0.594 nan 8.150 nan 0.000 0.443 22 D N 0.102 120.513 120.400 0.018 0.000 2.190 22 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 22 D C 1.859 178.169 176.300 0.016 0.000 0.992 22 D CA 1.144 55.157 54.000 0.022 0.000 0.854 22 D CB -0.258 40.555 40.800 0.022 0.000 0.936 22 D HN 0.474 nan 8.370 nan 0.000 0.462 23 L N 0.708 121.938 121.223 0.011 0.000 2.127 23 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 23 L C 1.373 178.248 176.870 0.008 0.000 1.089 23 L CA 0.715 55.561 54.840 0.010 0.000 0.757 23 L CB -0.292 41.772 42.059 0.008 0.000 0.899 23 L HN 0.087 nan 8.230 nan 0.000 0.434 24 I N -2.809 117.764 120.570 0.004 0.000 2.389 24 I HA 0.631 4.801 4.170 -0.000 0.000 0.288 24 I C -0.213 175.908 176.117 0.007 0.000 0.999 24 I CA -0.609 60.692 61.300 0.001 0.000 1.129 24 I CB 1.758 39.752 38.000 -0.010 0.000 1.288 24 I HN -0.020 nan 8.210 nan 0.000 0.444 25 R N 3.198 123.704 120.500 0.010 0.000 2.944 25 R HA 0.565 4.905 4.340 -0.000 0.000 0.270 25 R C 0.577 176.886 176.300 0.015 0.000 0.989 25 R CA 0.136 56.245 56.100 0.016 0.000 0.853 25 R CB 0.769 31.084 30.300 0.025 0.000 1.430 25 R HN 1.010 nan 8.270 nan 0.000 0.450 26 G N 1.466 110.277 108.800 0.018 0.000 2.646 26 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.324 26 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.324 26 G C 0.484 175.392 174.900 0.012 0.000 1.195 26 G CA 1.139 46.248 45.100 0.015 0.000 0.976 26 G HN 0.515 nan 8.290 nan 0.000 0.546 27 K N 0.742 121.148 120.400 0.010 0.000 1.971 27 K HA 0.024 4.344 4.320 -0.000 0.000 0.221 27 K C 1.785 178.389 176.600 0.006 0.000 1.050 27 K CA 1.645 57.937 56.287 0.008 0.000 0.967 27 K CB -0.383 32.122 32.500 0.008 0.000 0.733 27 K HN 0.725 nan 8.250 nan 0.000 0.445 28 K N -1.146 119.256 120.400 0.004 0.000 2.270 28 K HA -0.344 3.976 4.320 -0.000 0.000 0.207 28 K C 1.258 177.855 176.600 -0.004 0.000 1.544 28 K CA 1.447 57.733 56.287 -0.002 0.000 0.722 28 K CB -1.169 31.330 32.500 -0.002 0.000 0.685 28 K HN 0.097 nan 8.250 nan 0.000 0.933 29 V N -2.609 117.300 119.914 -0.008 0.000 0.665 29 V HA -0.454 3.666 4.120 -0.000 0.000 0.092 29 V C 1.817 177.904 176.094 -0.011 0.000 1.146 29 V CA 3.106 65.401 62.300 -0.008 0.000 3.179 29 V CB -1.704 30.118 31.823 -0.003 0.000 0.385 29 V HN 0.763 nan 8.190 nan 0.000 0.368 30 S N -0.327 115.369 115.700 -0.006 0.000 2.528 30 S HA -0.154 4.315 4.470 -0.000 0.000 0.244 30 S C 1.224 175.817 174.600 -0.011 0.000 0.982 30 S CA 1.495 59.691 58.200 -0.007 0.000 0.953 30 S CB -0.272 62.928 63.200 -0.001 0.000 0.754 30 S HN 0.671 nan 8.310 nan 0.000 0.529 31 Q N 0.162 119.953 119.800 -0.014 0.000 2.217 31 Q HA 0.416 4.756 4.340 -0.000 0.000 0.226 31 Q C 1.520 177.498 176.000 -0.037 0.000 0.875 31 Q CA -0.139 55.653 55.803 -0.020 0.000 0.974 31 Q CB -0.288 28.443 28.738 -0.011 0.000 1.079 31 Q HN 0.507 nan 8.270 nan 0.000 0.463 32 A N -0.262 122.535 122.820 -0.039 0.000 2.148 32 A HA -0.120 4.200 4.320 -0.000 0.000 0.222 32 A C 0.834 178.374 177.584 -0.074 0.000 1.161 32 A CA 1.314 53.322 52.037 -0.049 0.000 0.662 32 A CB 0.136 19.110 19.000 -0.043 0.000 0.799 32 A HN 0.268 nan 8.150 nan 0.000 0.466 33 L N -3.822 117.346 121.223 -0.091 0.000 2.363 33 L HA 0.345 4.685 4.340 -0.000 0.000 0.239 33 L C 0.717 177.485 176.870 -0.171 0.000 1.172 33 L CA 0.504 55.250 54.840 -0.158 0.000 1.126 33 L CB -0.616 41.326 42.059 -0.196 0.000 1.616 33 L HN 0.302 nan 8.230 nan 0.000 0.457 34 D N -0.148 120.048 120.400 -0.341 0.000 4.331 34 D HA -0.335 4.305 4.640 -0.000 0.000 0.234 34 D C 1.214 177.505 176.300 -0.015 0.000 1.221 34 D CA 2.451 56.313 54.000 -0.230 0.000 2.279 34 D CB -0.675 40.138 40.800 0.021 0.000 1.210 34 D HN 0.586 nan 8.370 nan 0.000 0.417 35 I N 0.150 120.715 120.570 -0.008 0.000 3.444 35 I HA -0.001 4.169 4.170 -0.000 0.000 0.287 35 I C 1.618 177.730 176.117 -0.007 0.000 1.302 35 I CA 0.725 62.037 61.300 0.021 0.000 1.368 35 I CB 0.067 38.076 38.000 0.014 0.000 1.048 35 I HN 0.085 nan 8.210 nan 0.000 0.487 36 L N -1.622 119.565 121.223 -0.060 0.000 2.678 36 L HA 0.100 4.440 4.340 -0.000 0.000 0.211 36 L C 2.078 178.880 176.870 -0.113 0.000 1.043 36 L CA 0.383 55.182 54.840 -0.068 0.000 0.881 36 L CB -0.467 41.547 42.059 -0.074 0.000 1.361 36 L HN -0.141 nan 8.230 nan 0.000 0.484 37 T N -0.701 113.711 114.554 -0.236 0.000 3.025 37 T HA -0.124 4.226 4.350 -0.000 0.000 0.270 37 T C 0.364 174.857 174.700 -0.346 0.000 1.126 37 T CA 1.301 63.194 62.100 -0.346 0.000 1.105 37 T CB -0.170 68.380 68.868 -0.530 0.000 0.884 37 T HN 0.127 nan 8.240 nan 0.000 0.522 38 Y N 1.715 122.010 120.300 -0.009 0.000 2.774 38 Y HA 0.361 4.911 4.550 -0.000 0.000 0.305 38 Y C 0.631 176.526 175.900 -0.008 0.000 1.067 38 Y CA -1.280 56.816 58.100 -0.007 0.000 1.304 38 Y CB -0.183 38.273 38.460 -0.006 0.000 1.209 38 Y HN 0.122 nan 8.280 nan 0.000 0.543 39 T N -2.136 112.477 114.554 0.099 0.000 3.143 39 T HA 0.333 4.683 4.350 -0.000 0.000 0.312 39 T C -1.223 173.494 174.700 0.029 0.000 0.986 39 T CA -0.844 61.291 62.100 0.057 0.000 1.024 39 T CB 1.458 70.347 68.868 0.034 0.000 1.030 39 T HN 0.092 nan 8.240 nan 0.000 0.448 40 N N 3.282 121.999 118.700 0.028 0.000 2.476 40 N HA 0.446 5.186 4.740 -0.000 0.000 0.257 40 N C -1.224 174.290 175.510 0.005 0.000 0.970 40 N CA -0.400 52.658 53.050 0.014 0.000 0.938 40 N CB 0.971 39.469 38.487 0.018 0.000 1.144 40 N HN 0.676 nan 8.380 nan 0.000 0.500 41 K N 2.615 123.013 120.400 -0.004 0.000 2.557 41 K HA 0.138 4.458 4.320 -0.000 0.000 0.261 41 K C 0.490 177.081 176.600 -0.017 0.000 0.932 41 K CA -0.647 55.635 56.287 -0.008 0.000 0.829 41 K CB 2.440 34.936 32.500 -0.007 0.000 1.358 41 K HN 0.287 nan 8.250 nan 0.000 0.430 42 K N 1.180 121.569 120.400 -0.019 0.000 2.044 42 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 42 K C 1.798 178.375 176.600 -0.039 0.000 1.049 42 K CA 2.078 58.349 56.287 -0.027 0.000 0.927 42 K CB -0.110 32.375 32.500 -0.025 0.000 0.713 42 K HN 0.719 nan 8.250 nan 0.000 0.443 43 A N 0.879 123.677 122.820 -0.037 0.000 1.986 43 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 43 A C 2.230 179.782 177.584 -0.053 0.000 1.171 43 A CA 2.129 54.138 52.037 -0.046 0.000 0.640 43 A CB -0.686 18.294 19.000 -0.032 0.000 0.811 43 A HN 0.480 nan 8.150 nan 0.000 0.451 44 A N -0.624 122.171 122.820 -0.042 0.000 1.873 44 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 44 A C 2.153 179.703 177.584 -0.057 0.000 1.186 44 A CA 1.652 53.663 52.037 -0.044 0.000 0.616 44 A CB -0.956 18.026 19.000 -0.030 0.000 0.823 44 A HN 0.497 nan 8.150 nan 0.000 0.442 45 V N 0.568 120.450 119.914 -0.053 0.000 2.568 45 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 45 V C 2.402 178.450 176.094 -0.076 0.000 1.072 45 V CA 1.876 64.142 62.300 -0.057 0.000 1.084 45 V CB -0.970 30.827 31.823 -0.044 0.000 0.676 45 V HN 0.556 nan 8.190 nan 0.000 0.469 46 L N 0.333 121.498 121.223 -0.097 0.000 2.127 46 L HA -0.021 4.319 4.340 -0.000 0.000 0.203 46 L C 2.548 179.318 176.870 -0.166 0.000 1.080 46 L CA 1.137 55.883 54.840 -0.156 0.000 0.768 46 L CB -0.972 40.966 42.059 -0.200 0.000 0.924 46 L HN 0.375 nan 8.230 nan 0.000 0.444 47 V N -1.347 118.493 119.914 -0.124 0.000 2.515 47 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 47 V C 2.524 178.567 176.094 -0.086 0.000 1.058 47 V CA 1.834 64.071 62.300 -0.105 0.000 1.064 47 V CB -0.818 30.958 31.823 -0.078 0.000 0.675 47 V HN 0.504 nan 8.190 nan 0.000 0.461 48 K N 0.305 120.658 120.400 -0.079 0.000 2.025 48 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 48 K C 2.331 178.893 176.600 -0.063 0.000 1.049 48 K CA 1.277 57.522 56.287 -0.069 0.000 0.933 48 K CB -0.241 32.216 32.500 -0.071 0.000 0.714 48 K HN 0.327 nan 8.250 nan 0.000 0.438 49 K N 0.934 121.294 120.400 -0.066 0.000 1.987 49 K HA -0.157 4.163 4.320 -0.000 0.000 0.216 49 K C 2.149 178.724 176.600 -0.042 0.000 1.051 49 K CA 1.554 57.811 56.287 -0.051 0.000 0.942 49 K CB -0.892 31.577 32.500 -0.050 0.000 0.722 49 K HN 0.199 nan 8.250 nan 0.000 0.444 50 V N 2.565 122.448 119.914 -0.052 0.000 2.720 50 V HA -0.165 3.955 4.120 -0.000 0.000 0.256 50 V C 2.218 178.289 176.094 -0.039 0.000 1.082 50 V CA 1.101 63.381 62.300 -0.033 0.000 1.101 50 V CB -0.348 31.451 31.823 -0.040 0.000 0.693 50 V HN 0.271 nan 8.190 nan 0.000 0.479 51 L N 0.423 121.616 121.223 -0.050 0.000 1.994 51 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 51 L C 2.482 179.329 176.870 -0.037 0.000 1.071 51 L CA 2.712 57.524 54.840 -0.046 0.000 0.745 51 L CB -1.049 40.980 42.059 -0.051 0.000 0.892 51 L HN 0.497 nan 8.230 nan 0.000 0.431 52 E N -0.417 119.761 120.200 -0.038 0.000 2.072 52 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 52 E C 2.114 178.696 176.600 -0.030 0.000 0.985 52 E CA 1.412 57.792 56.400 -0.034 0.000 0.801 52 E CB -0.082 29.597 29.700 -0.036 0.000 0.750 52 E HN 0.456 nan 8.360 nan 0.000 0.452 53 S N 1.177 116.860 115.700 -0.028 0.000 2.370 53 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 53 S C 2.162 176.747 174.600 -0.024 0.000 1.033 53 S CA 1.116 59.300 58.200 -0.026 0.000 1.011 53 S CB -0.300 62.892 63.200 -0.014 0.000 0.852 53 S HN 0.407 nan 8.310 nan 0.000 0.457 54 A N 1.472 124.278 122.820 -0.022 0.000 1.845 54 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 54 A C 2.093 179.669 177.584 -0.014 0.000 1.195 54 A CA 1.504 53.531 52.037 -0.018 0.000 0.616 54 A CB -0.808 18.177 19.000 -0.025 0.000 0.832 54 A HN 0.422 nan 8.150 nan 0.000 0.443 55 I N -0.113 120.447 120.570 -0.017 0.000 2.700 55 I HA -0.142 4.028 4.170 -0.000 0.000 0.261 55 I C 2.333 178.444 176.117 -0.009 0.000 1.219 55 I CA 0.972 62.266 61.300 -0.011 0.000 1.463 55 I CB -0.374 37.617 38.000 -0.015 0.000 1.092 55 I HN 0.292 nan 8.210 nan 0.000 0.452 56 A N -0.238 122.572 122.820 -0.017 0.000 1.930 56 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 56 A C 2.033 179.608 177.584 -0.015 0.000 1.176 56 A CA 1.356 53.378 52.037 -0.024 0.000 0.632 56 A CB -0.951 18.020 19.000 -0.047 0.000 0.819 56 A HN 0.572 nan 8.150 nan 0.000 0.445 57 N N 0.302 118.997 118.700 -0.009 0.000 2.635 57 N HA -0.004 4.736 4.740 -0.000 0.000 0.191 57 N C 1.164 176.703 175.510 0.047 0.000 1.155 57 N CA 0.362 53.424 53.050 0.020 0.000 0.927 57 N CB -0.082 38.414 38.487 0.016 0.000 0.976 57 N HN 0.519 nan 8.380 nan 0.000 0.448 58 A N -0.003 122.838 122.820 0.035 0.000 2.251 58 A HA 0.054 4.373 4.320 -0.000 0.000 0.209 58 A C 1.548 179.165 177.584 0.054 0.000 1.187 58 A CA 0.541 52.600 52.037 0.037 0.000 0.823 58 A CB 0.368 19.381 19.000 0.021 0.000 0.846 58 A HN 0.070 nan 8.150 nan 0.000 0.486 59 E N -1.739 118.517 120.200 0.093 0.000 2.562 59 E HA 0.149 4.499 4.350 -0.000 0.000 0.214 59 E C 0.343 177.086 176.600 0.237 0.000 0.979 59 E CA 0.266 56.746 56.400 0.133 0.000 1.002 59 E CB 0.250 30.030 29.700 0.133 0.000 1.048 59 E HN 0.687 nan 8.360 nan 0.000 0.488 60 H N -0.978 118.091 119.070 -0.001 0.000 2.143 60 H HA 0.185 4.741 4.556 -0.000 0.000 0.238 60 H C 1.628 176.956 175.328 -0.000 0.000 0.914 60 H CA 1.128 57.176 56.048 -0.001 0.000 1.154 60 H CB -0.057 29.705 29.762 -0.001 0.000 1.359 60 H HN 0.000 nan 8.280 nan 0.000 0.493 61 N N 0.172 118.941 118.700 0.116 0.000 2.188 61 N HA -0.076 4.664 4.740 -0.000 0.000 0.184 61 N C -0.512 175.013 175.510 0.025 0.000 1.018 61 N CA 1.197 54.278 53.050 0.052 0.000 0.858 61 N CB 0.469 38.986 38.487 0.049 0.000 0.989 61 N HN 0.242 nan 8.380 nan 0.000 0.426 62 D N -2.410 118.008 120.400 0.031 0.000 2.559 62 D HA 0.300 4.940 4.640 -0.000 0.000 0.250 62 D C 0.266 176.577 176.300 0.019 0.000 1.135 62 D CA -0.514 53.497 54.000 0.017 0.000 0.955 62 D CB 1.442 42.253 40.800 0.017 0.000 1.442 62 D HN 0.219 nan 8.370 nan 0.000 0.471 63 G N -0.214 108.593 108.800 0.010 0.000 3.022 63 G HA2 0.412 4.372 3.960 -0.000 0.000 0.157 63 G HA3 0.412 4.372 3.960 -0.000 0.000 0.157 63 G C -0.215 174.694 174.900 0.014 0.000 1.691 63 G CA 0.440 45.546 45.100 0.010 0.000 1.079 63 G HN 0.981 nan 8.290 nan 0.000 0.549 64 A N 0.212 123.039 122.820 0.010 0.000 1.977 64 A HA -0.004 4.316 4.320 -0.000 0.000 0.256 64 A C 0.247 177.839 177.584 0.012 0.000 1.365 64 A CA 0.826 52.869 52.037 0.010 0.000 0.721 64 A CB -2.181 16.826 19.000 0.010 0.000 1.192 64 A HN 1.424 nan 8.150 nan 0.000 0.289 65 D N 0.290 120.697 120.400 0.012 0.000 2.406 65 D HA 0.261 4.901 4.640 -0.000 0.000 0.234 65 D C 0.241 176.547 176.300 0.010 0.000 1.196 65 D CA -0.230 53.778 54.000 0.013 0.000 0.881 65 D CB 0.179 40.985 40.800 0.011 0.000 1.205 65 D HN 0.564 nan 8.370 nan 0.000 0.453 66 I N 1.817 122.392 120.570 0.009 0.000 2.792 66 I HA 0.056 4.226 4.170 -0.000 0.000 0.284 66 I C 0.373 176.492 176.117 0.003 0.000 1.166 66 I CA 0.937 62.240 61.300 0.005 0.000 1.375 66 I CB -0.527 37.474 38.000 0.002 0.000 1.421 66 I HN 0.587 nan 8.210 nan 0.000 0.544 67 D N 1.018 121.420 120.400 0.003 0.000 1.779 67 D HA -0.093 4.547 4.640 -0.000 0.000 0.814 67 D C 0.627 176.929 176.300 0.004 0.000 0.417 67 D CA -0.215 53.787 54.000 0.003 0.000 1.336 67 D CB -0.462 40.340 40.800 0.004 0.000 1.059 67 D HN 0.357 nan 8.370 nan 0.000 0.370 68 D N 0.035 120.438 120.400 0.004 0.000 2.714 68 D HA 0.239 4.879 4.640 -0.000 0.000 0.259 68 D C 0.636 176.939 176.300 0.005 0.000 1.242 68 D CA 0.183 54.186 54.000 0.005 0.000 1.106 68 D CB 0.456 41.259 40.800 0.006 0.000 0.931 68 D HN -0.026 nan 8.370 nan 0.000 0.231 69 L N -0.154 121.073 121.223 0.006 0.000 0.656 69 L HA -0.262 4.078 4.340 -0.000 0.000 0.356 69 L C 1.016 177.890 176.870 0.007 0.000 1.039 69 L CA 1.123 55.967 54.840 0.006 0.000 1.223 69 L CB -0.983 41.078 42.059 0.004 0.000 0.108 69 L HN 0.725 nan 8.230 nan 0.000 0.102 70 K N -1.338 119.066 120.400 0.008 0.000 2.988 70 K HA 0.295 4.615 4.320 -0.000 0.000 0.198 70 K C -0.243 176.362 176.600 0.009 0.000 1.634 70 K CA 0.652 56.944 56.287 0.009 0.000 1.307 70 K CB 0.830 33.337 32.500 0.012 0.000 1.949 70 K HN 0.438 nan 8.250 nan 0.000 0.596 71 V N 2.173 122.093 119.914 0.010 0.000 6.629 71 V HA -0.186 3.934 4.120 -0.000 0.000 0.347 71 V C 0.498 176.605 176.094 0.021 0.000 0.444 71 V CA 1.175 63.480 62.300 0.010 0.000 0.717 71 V CB -2.354 29.469 31.823 0.001 0.000 0.354 71 V HN 0.619 nan 8.190 nan 0.000 0.961 72 T N 0.102 114.673 114.554 0.029 0.000 3.163 72 T HA 0.076 4.426 4.350 -0.000 0.000 0.260 72 T C 0.581 175.319 174.700 0.064 0.000 1.156 72 T CA 1.494 63.618 62.100 0.039 0.000 1.072 72 T CB -0.161 68.728 68.868 0.036 0.000 0.937 72 T HN 0.650 nan 8.240 nan 0.000 0.528 73 K N 0.789 121.233 120.400 0.073 0.000 2.525 73 K HA 0.558 4.878 4.320 -0.000 0.000 0.254 73 K C -1.481 175.164 176.600 0.074 0.000 0.934 73 K CA -0.661 55.707 56.287 0.136 0.000 0.802 73 K CB 2.487 35.120 32.500 0.222 0.000 1.295 73 K HN 0.123 nan 8.250 nan 0.000 0.433 74 I N 3.697 124.334 120.570 0.112 0.000 2.690 74 I HA 0.318 4.488 4.170 -0.000 0.000 0.286 74 I C -1.553 174.609 176.117 0.076 0.000 1.313 74 I CA -0.799 60.474 61.300 -0.043 0.000 1.070 74 I CB 1.206 39.192 38.000 -0.024 0.000 1.323 74 I HN 0.572 nan 8.210 nan 0.000 0.432 75 F N 5.759 125.721 119.950 0.021 0.000 2.615 75 F HA 0.784 5.311 4.527 -0.000 0.000 0.312 75 F C -0.922 174.909 175.800 0.051 0.000 1.119 75 F CA -1.237 56.780 58.000 0.028 0.000 0.979 75 F CB 0.983 39.995 39.000 0.019 0.000 1.266 75 F HN 0.093 nan 8.300 nan 0.000 0.444 76 V N -0.495 119.535 119.914 0.193 0.000 2.630 76 V HA 0.826 4.946 4.120 -0.000 0.000 0.305 76 V C -1.168 175.095 176.094 0.282 0.000 1.046 76 V CA -0.269 62.145 62.300 0.190 0.000 0.934 76 V CB 1.678 33.571 31.823 0.116 0.000 1.003 76 V HN 0.819 nan 8.190 nan 0.000 0.451 77 D N 1.579 122.209 120.400 0.384 0.000 2.423 77 D HA 0.435 5.075 4.640 -0.000 0.000 0.235 77 D C -0.640 175.845 176.300 0.308 0.000 1.011 77 D CA -0.546 53.649 54.000 0.325 0.000 0.963 77 D CB 1.538 42.509 40.800 0.285 0.000 1.349 77 D HN 0.771 nan 8.370 nan 0.000 0.508 78 E N 0.138 120.456 120.200 0.198 0.000 2.324 78 E HA 0.463 4.813 4.350 -0.000 0.000 0.271 78 E C -0.111 176.581 176.600 0.153 0.000 1.028 78 E CA -0.272 56.202 56.400 0.123 0.000 0.890 78 E CB 0.873 30.623 29.700 0.085 0.000 1.004 78 E HN 0.428 nan 8.360 nan 0.000 0.431 79 G N 4.057 112.889 108.800 0.053 0.000 2.400 79 G HA2 0.368 4.328 3.960 -0.000 0.000 0.333 79 G HA3 0.368 4.328 3.960 -0.000 0.000 0.333 79 G C -2.514 172.439 174.900 0.088 0.000 1.143 79 G CA -1.620 43.525 45.100 0.074 0.000 0.914 79 G HN 0.297 nan 8.290 nan 0.000 0.480 80 P HA -0.071 nan 4.420 nan 0.000 0.261 80 P C -0.028 177.332 177.300 0.100 0.000 1.140 80 P CA 0.696 63.866 63.100 0.116 0.000 0.757 80 P CB 0.530 32.316 31.700 0.144 0.000 0.735 81 S N 4.027 119.759 115.700 0.053 0.000 2.462 81 S HA 0.489 4.958 4.470 -0.000 0.000 0.294 81 S C 0.027 174.633 174.600 0.010 0.000 1.144 81 S CA -0.755 57.455 58.200 0.016 0.000 1.088 81 S CB 0.043 63.248 63.200 0.009 0.000 1.009 81 S HN 0.224 nan 8.310 nan 0.000 0.484 82 M N 3.710 123.298 119.600 -0.021 0.000 2.248 82 M HA 0.256 4.736 4.480 -0.000 0.000 0.337 82 M C 0.032 176.325 176.300 -0.011 0.000 1.121 82 M CA 0.125 55.414 55.300 -0.019 0.000 1.155 82 M CB 0.494 33.063 32.600 -0.052 0.000 1.514 82 M HN 0.552 nan 8.290 nan 0.000 0.452 83 K N 1.465 121.863 120.400 -0.004 0.000 2.203 83 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 83 K C -1.115 175.482 176.600 -0.005 0.000 0.944 83 K CA -0.561 55.724 56.287 -0.002 0.000 0.829 83 K CB 1.561 34.063 32.500 0.003 0.000 1.125 83 K HN 0.523 nan 8.250 nan 0.000 0.430 84 R N 2.228 122.725 120.500 -0.005 0.000 2.766 84 R HA 0.579 4.919 4.340 -0.000 0.000 0.270 84 R C -1.262 175.036 176.300 -0.004 0.000 1.035 84 R CA -0.587 55.510 56.100 -0.005 0.000 0.911 84 R CB 1.038 31.333 30.300 -0.009 0.000 1.243 84 R HN 0.654 nan 8.270 nan 0.000 0.460 85 I N 0.609 121.177 120.570 -0.003 0.000 2.982 85 I HA 0.599 4.769 4.170 -0.000 0.000 0.312 85 I C -0.602 175.513 176.117 -0.003 0.000 1.041 85 I CA -1.171 60.127 61.300 -0.002 0.000 1.053 85 I CB 1.921 39.920 38.000 -0.002 0.000 1.248 85 I HN 0.467 nan 8.210 nan 0.000 0.471 86 M N 4.966 124.564 119.600 -0.002 0.000 2.164 86 M HA 0.433 4.913 4.480 -0.000 0.000 0.260 86 M C -2.746 173.553 176.300 -0.002 0.000 0.974 86 M CA -1.463 53.835 55.300 -0.003 0.000 1.020 86 M CB 1.709 34.307 32.600 -0.003 0.000 1.903 86 M HN 0.028 nan 8.290 nan 0.000 0.469 87 P HA 0.223 nan 4.420 nan 0.000 0.263 87 P C -0.698 176.601 177.300 -0.002 0.000 1.195 87 P CA 0.153 63.252 63.100 -0.002 0.000 0.762 87 P CB 0.747 32.446 31.700 -0.002 0.000 0.799 88 R N 2.294 122.793 120.500 -0.001 0.000 2.892 88 R HA 0.547 4.887 4.340 -0.000 0.000 0.093 88 R C -0.409 175.890 176.300 -0.001 0.000 0.584 88 R CA -0.592 55.507 56.100 -0.001 0.000 0.395 88 R CB 0.044 30.343 30.300 -0.001 0.000 0.346 88 R HN 0.309 nan 8.270 nan 0.000 0.322 89 A N 2.491 125.311 122.820 -0.001 0.000 2.990 89 A HA 0.255 4.575 4.320 -0.000 0.000 0.282 89 A C -0.228 177.355 177.584 -0.000 0.000 1.688 89 A CA 0.372 52.409 52.037 -0.000 0.000 1.391 89 A CB -0.358 18.642 19.000 -0.000 0.000 1.112 89 A HN 0.623 nan 8.150 nan 0.000 0.588 90 K N -0.245 120.155 120.400 -0.000 0.000 3.529 90 K HA -0.238 4.082 4.320 -0.000 0.000 0.313 90 K C 0.932 177.532 176.600 -0.000 0.000 1.316 90 K CA 2.122 58.409 56.287 -0.000 0.000 0.988 90 K CB -1.844 30.656 32.500 -0.000 0.000 1.252 90 K HN 2.049 nan 8.250 nan 0.000 0.438 91 G N -1.098 107.702 108.800 -0.000 0.000 2.164 91 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.154 91 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.154 91 G C 0.589 175.489 174.900 0.000 0.000 1.014 91 G CA 0.366 45.466 45.100 -0.000 0.000 0.683 91 G HN 0.203 nan 8.290 nan 0.000 0.500 92 R N 1.040 121.540 120.500 0.000 0.000 2.057 92 R HA 0.501 4.841 4.340 -0.000 0.000 0.224 92 R C 2.080 178.380 176.300 0.000 0.000 1.136 92 R CA 1.831 57.931 56.100 0.000 0.000 0.968 92 R CB -0.390 29.910 30.300 0.000 0.000 0.863 92 R HN 0.701 nan 8.270 nan 0.000 0.433 93 A N 1.829 124.649 122.820 0.000 0.000 3.118 93 A HA 0.197 4.517 4.320 -0.000 0.000 0.256 93 A C -1.288 176.296 177.584 -0.000 0.000 1.667 93 A CA -0.231 51.806 52.037 -0.000 0.000 1.338 93 A CB -0.938 18.062 19.000 -0.000 0.000 1.127 93 A HN 0.442 nan 8.150 nan 0.000 0.634 94 D N -1.183 119.216 120.400 -0.000 0.000 2.575 94 D HA 0.494 5.134 4.640 -0.000 0.000 0.250 94 D C 0.215 176.515 176.300 -0.001 0.000 1.279 94 D CA -0.624 53.376 54.000 -0.001 0.000 0.925 94 D CB 1.225 42.025 40.800 -0.001 0.000 1.261 94 D HN 0.176 nan 8.370 nan 0.000 0.567 95 R N 1.293 121.792 120.500 -0.001 0.000 2.756 95 R HA 0.354 4.694 4.340 -0.000 0.000 0.170 95 R C -0.070 176.229 176.300 -0.002 0.000 0.800 95 R CA -0.345 55.754 56.100 -0.001 0.000 1.052 95 R CB 0.474 30.774 30.300 0.000 0.000 1.437 95 R HN 0.504 nan 8.270 nan 0.000 0.607 96 I N 4.073 124.641 120.570 -0.003 0.000 4.719 96 I HA -0.267 3.903 4.170 -0.000 0.000 0.126 96 I C -0.968 175.145 176.117 -0.007 0.000 1.154 96 I CA 0.562 61.858 61.300 -0.006 0.000 2.669 96 I CB -0.504 37.491 38.000 -0.007 0.000 1.842 96 I HN 0.246 nan 8.210 nan 0.000 0.327 97 L N 7.772 128.991 121.223 -0.007 0.000 2.280 97 L HA 0.328 4.668 4.340 -0.000 0.000 0.287 97 L C 1.418 178.279 176.870 -0.016 0.000 1.023 97 L CA -1.035 53.800 54.840 -0.009 0.000 0.819 97 L CB 1.414 43.471 42.059 -0.003 0.000 1.212 97 L HN 0.479 nan 8.230 nan 0.000 0.420 98 K N 2.626 123.011 120.400 -0.026 0.000 2.097 98 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 98 K C 0.459 177.035 176.600 -0.041 0.000 1.049 98 K CA 0.507 56.771 56.287 -0.039 0.000 0.933 98 K CB -0.136 32.328 32.500 -0.060 0.000 0.717 98 K HN 0.557 nan 8.250 nan 0.000 0.442 99 R N -0.990 119.489 120.500 -0.036 0.000 3.229 99 R HA -0.171 4.169 4.340 -0.000 0.000 0.558 99 R C -0.006 176.262 176.300 -0.053 0.000 0.879 99 R CA 1.124 57.206 56.100 -0.030 0.000 1.671 99 R CB -1.057 29.232 30.300 -0.018 0.000 2.047 99 R HN 0.424 nan 8.270 nan 0.000 0.564 100 T N -0.989 113.536 114.554 -0.048 0.000 2.733 100 T HA 0.593 4.943 4.350 -0.000 0.000 0.312 100 T C -1.106 173.523 174.700 -0.119 0.000 1.590 100 T CA 0.133 62.189 62.100 -0.073 0.000 1.005 100 T CB 1.578 70.395 68.868 -0.085 0.000 1.528 100 T HN 0.933 nan 8.240 nan 0.000 0.496 101 S N 0.893 116.480 115.700 -0.189 0.000 3.629 101 S HA 0.823 5.293 4.470 -0.000 0.000 0.319 101 S C -0.344 173.890 174.600 -0.610 0.000 1.149 101 S CA -0.269 57.695 58.200 -0.394 0.000 1.099 101 S CB 1.426 64.566 63.200 -0.099 0.000 1.433 101 S HN 0.980 nan 8.310 nan 0.000 0.736 102 H N -1.130 118.010 119.070 0.115 0.000 5.309 102 H HA 0.754 5.310 4.556 -0.000 0.000 0.129 102 H C 0.296 175.631 175.328 0.012 0.000 1.315 102 H CA 0.194 56.333 56.048 0.152 0.000 0.188 102 H CB 0.008 29.834 29.762 0.107 0.000 1.678 102 H HN 0.659 nan 8.280 nan 0.000 0.195 103 I N -1.645 119.008 120.570 0.138 0.000 5.269 103 I HA -0.029 4.141 4.170 -0.000 0.000 0.301 103 I C -1.051 174.917 176.117 -0.249 0.000 0.947 103 I CA 1.722 62.987 61.300 -0.057 0.000 1.660 103 I CB -0.385 37.570 38.000 -0.075 0.000 2.398 103 I HN 0.939 nan 8.210 nan 0.000 0.765 104 T N 0.605 115.024 114.554 -0.226 0.000 2.413 104 T HA -0.065 4.285 4.350 -0.000 0.000 0.516 104 T C -0.244 174.213 174.700 -0.405 0.000 0.823 104 T CA 0.593 62.465 62.100 -0.381 0.000 2.731 104 T CB -2.846 65.581 68.868 -0.735 0.000 1.694 104 T HN 0.720 nan 8.240 nan 0.000 0.469 105 V N 3.760 123.553 119.914 -0.202 0.000 2.617 105 V HA 0.831 4.951 4.120 -0.000 0.000 0.298 105 V C 0.803 176.845 176.094 -0.086 0.000 1.048 105 V CA -0.750 61.467 62.300 -0.139 0.000 0.964 105 V CB 1.923 33.695 31.823 -0.085 0.000 1.004 105 V HN 0.876 nan 8.190 nan 0.000 0.466 106 V N 2.913 122.800 119.914 -0.046 0.000 3.040 106 V HA 0.701 4.821 4.120 -0.000 0.000 0.312 106 V C -0.754 175.342 176.094 0.003 0.000 1.115 106 V CA -0.718 61.578 62.300 -0.006 0.000 0.998 106 V CB 2.390 34.233 31.823 0.033 0.000 1.042 106 V HN 0.758 nan 8.190 nan 0.000 0.433 107 V N -0.119 119.801 119.914 0.009 0.000 2.595 107 V HA 0.701 4.821 4.120 -0.000 0.000 0.269 107 V C -0.160 175.943 176.094 0.014 0.000 0.982 107 V CA -0.039 62.267 62.300 0.009 0.000 0.873 107 V CB 0.523 32.349 31.823 0.003 0.000 1.051 107 V HN 0.975 nan 8.190 nan 0.000 0.466 108 S N 2.881 118.591 115.700 0.017 0.000 2.618 108 S HA 0.804 5.274 4.470 -0.000 0.000 0.284 108 S C -0.256 174.353 174.600 0.014 0.000 1.102 108 S CA 0.047 58.257 58.200 0.017 0.000 0.984 108 S CB 1.472 64.684 63.200 0.021 0.000 1.280 108 S HN 1.060 nan 8.310 nan 0.000 0.525 109 D N -0.867 119.541 120.400 0.013 0.000 2.198 109 D HA 0.589 5.229 4.640 -0.000 0.000 0.247 109 D C -0.299 176.007 176.300 0.011 0.000 1.010 109 D CA -0.797 53.209 54.000 0.011 0.000 0.880 109 D CB 0.860 41.666 40.800 0.010 0.000 1.209 109 D HN 0.486 nan 8.370 nan 0.000 0.451 110 R N 0.000 120.506 120.500 0.010 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.009 0.000 0.921 110 R CB 0.000 30.305 30.300 0.009 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535