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 3i8f_1_U DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE CG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.334 176.300 0.056 0.000 0.893 2 R CA 0.000 56.124 56.100 0.039 0.000 0.921 2 R CB 0.000 30.317 30.300 0.028 0.000 0.687 3 V N 0.848 120.811 119.914 0.081 0.000 5.767 3 V HA -0.288 3.832 4.120 -0.000 0.000 0.141 3 V C 0.608 176.777 176.094 0.125 0.000 0.729 3 V CA 0.860 63.239 62.300 0.133 0.000 0.497 3 V CB -1.277 30.614 31.823 0.113 0.000 0.230 3 V HN 0.414 nan 8.190 nan 0.000 0.365 4 K N 4.255 124.742 120.400 0.146 0.000 2.379 4 K HA 0.658 4.978 4.320 -0.000 0.000 0.284 4 K C -0.054 176.655 176.600 0.182 0.000 1.044 4 K CA 0.051 56.414 56.287 0.127 0.000 0.974 4 K CB 1.201 33.764 32.500 0.106 0.000 0.962 4 K HN 0.751 nan 8.250 nan 0.000 0.474 5 M N 2.296 121.966 119.600 0.116 0.000 2.433 5 M HA 0.118 4.598 4.480 -0.000 0.000 0.290 5 M C 0.107 176.484 176.300 0.127 0.000 1.173 5 M CA -0.829 54.551 55.300 0.133 0.000 0.905 5 M CB 2.076 34.631 32.600 -0.074 0.000 1.692 5 M HN 0.568 nan 8.290 nan 0.000 0.462 6 H N 1.470 120.541 119.070 0.001 0.000 2.820 6 H HA 0.507 5.063 4.556 -0.000 0.000 0.291 6 H C -1.139 174.178 175.328 -0.018 0.000 1.412 6 H CA -0.443 55.606 56.048 0.001 0.000 1.176 6 H CB -1.085 28.691 29.762 0.023 0.000 1.467 6 H HN 0.378 nan 8.280 nan 0.000 0.517 7 V N -1.976 117.792 119.914 -0.244 0.000 2.915 7 V HA 0.358 4.478 4.120 -0.000 0.000 0.273 7 V C -0.881 175.123 176.094 -0.150 0.000 1.538 7 V CA -1.171 60.986 62.300 -0.240 0.000 0.946 7 V CB 1.597 33.199 31.823 -0.367 0.000 1.183 7 V HN 0.244 nan 8.190 nan 0.000 0.446 8 K N 1.706 122.045 120.400 -0.101 0.000 2.316 8 K HA 0.632 4.952 4.320 -0.000 0.000 0.234 8 K C 0.474 177.034 176.600 -0.067 0.000 1.054 8 K CA -1.046 55.196 56.287 -0.074 0.000 0.879 8 K CB 2.020 34.490 32.500 -0.050 0.000 1.252 8 K HN 0.645 nan 8.250 nan 0.000 0.471 9 K N 0.543 120.912 120.400 -0.051 0.000 1.969 9 K HA -0.170 4.150 4.320 -0.000 0.000 0.223 9 K C 1.994 178.572 176.600 -0.036 0.000 1.048 9 K CA 2.140 58.402 56.287 -0.042 0.000 0.983 9 K CB -0.795 31.686 32.500 -0.032 0.000 0.738 9 K HN 0.885 nan 8.250 nan 0.000 0.446 10 G N 2.118 110.900 108.800 -0.029 0.000 2.501 10 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.220 10 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.220 10 G C -0.036 174.849 174.900 -0.025 0.000 1.114 10 G CA 0.440 45.526 45.100 -0.024 0.000 0.757 10 G HN 0.312 nan 8.290 nan 0.000 0.559 11 D N 1.047 121.427 120.400 -0.034 0.000 2.488 11 D HA 0.302 4.942 4.640 -0.000 0.000 0.238 11 D C 0.708 176.989 176.300 -0.032 0.000 1.138 11 D CA 0.537 54.516 54.000 -0.035 0.000 0.873 11 D CB 0.889 41.658 40.800 -0.050 0.000 1.183 11 D HN 0.163 nan 8.370 nan 0.000 0.458 12 T N -0.999 113.541 114.554 -0.023 0.000 2.837 12 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 12 T C -0.053 174.638 174.700 -0.016 0.000 0.984 12 T CA -0.871 61.219 62.100 -0.017 0.000 1.049 12 T CB 1.517 70.379 68.868 -0.010 0.000 0.947 12 T HN 0.211 nan 8.240 nan 0.000 0.472 13 V N 3.650 123.556 119.914 -0.014 0.000 3.216 13 V HA 0.773 4.893 4.120 -0.000 0.000 0.302 13 V C -1.310 174.785 176.094 0.002 0.000 1.286 13 V CA -1.251 61.044 62.300 -0.009 0.000 1.048 13 V CB 2.108 33.916 31.823 -0.025 0.000 1.081 13 V HN 1.133 nan 8.190 nan 0.000 0.442 14 L N 2.909 124.138 121.223 0.010 0.000 2.421 14 L HA 0.978 5.318 4.340 -0.000 0.000 0.267 14 L C -1.022 175.859 176.870 0.019 0.000 1.036 14 L CA -0.755 54.095 54.840 0.017 0.000 0.829 14 L CB 1.792 43.862 42.059 0.019 0.000 1.437 14 L HN 0.441 nan 8.230 nan 0.000 0.488 15 V N 0.300 120.227 119.914 0.023 0.000 2.513 15 V HA 0.674 4.794 4.120 -0.000 0.000 0.299 15 V C 0.661 176.765 176.094 0.017 0.000 1.035 15 V CA 0.318 62.629 62.300 0.017 0.000 0.889 15 V CB 1.009 32.839 31.823 0.012 0.000 0.988 15 V HN 1.046 nan 8.190 nan 0.000 0.440 16 A N 3.198 126.026 122.820 0.014 0.000 2.042 16 A HA 0.216 4.536 4.320 -0.000 0.000 0.207 16 A C 1.989 179.573 177.584 0.001 0.000 1.598 16 A CA 0.953 52.996 52.037 0.011 0.000 0.818 16 A CB -0.692 18.316 19.000 0.012 0.000 1.169 16 A HN 1.213 nan 8.150 nan 0.000 0.548 17 S N -0.260 115.436 115.700 -0.007 0.000 2.174 17 S HA 0.001 4.471 4.470 -0.000 0.000 0.538 17 S C 1.290 175.879 174.600 -0.019 0.000 0.914 17 S CA 1.967 60.155 58.200 -0.020 0.000 3.388 17 S CB -1.514 61.669 63.200 -0.029 0.000 2.356 17 S HN 1.902 nan 8.310 nan 0.000 0.577 18 G N -1.078 107.705 108.800 -0.029 0.000 3.100 18 G HA2 0.592 4.552 3.960 -0.000 0.000 0.174 18 G HA3 0.592 4.552 3.960 -0.000 0.000 0.174 18 G C -0.426 174.448 174.900 -0.043 0.000 1.136 18 G CA 0.033 45.120 45.100 -0.022 0.000 0.881 18 G HN 0.756 nan 8.290 nan 0.000 0.616 19 K N -1.494 118.877 120.400 -0.049 0.000 2.009 19 K HA -0.233 4.087 4.320 -0.000 0.000 0.262 19 K C -0.422 176.197 176.600 0.032 0.000 1.647 19 K CA 1.510 57.737 56.287 -0.099 0.000 0.655 19 K CB -1.362 30.928 32.500 -0.349 0.000 0.797 19 K HN 0.427 nan 8.250 nan 0.000 0.855 20 Y N 1.837 122.142 120.300 0.008 0.000 2.650 20 Y HA 0.047 4.597 4.550 -0.000 0.000 0.331 20 Y C 1.220 177.124 175.900 0.007 0.000 1.165 20 Y CA -0.293 57.810 58.100 0.005 0.000 1.473 20 Y CB 0.122 38.584 38.460 0.003 0.000 1.224 20 Y HN 0.392 nan 8.280 nan 0.000 0.533 21 K N 2.770 123.250 120.400 0.134 0.000 2.678 21 K HA -0.004 4.316 4.320 -0.000 0.000 0.194 21 K C 0.749 177.391 176.600 0.070 0.000 1.031 21 K CA 0.783 57.111 56.287 0.069 0.000 0.961 21 K CB -0.921 31.611 32.500 0.052 0.000 0.793 21 K HN 1.038 nan 8.250 nan 0.000 0.492 22 G N 0.254 109.124 108.800 0.117 0.000 2.955 22 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.604 22 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.604 22 G C -0.568 174.378 174.900 0.077 0.000 1.572 22 G CA 0.138 45.301 45.100 0.105 0.000 1.016 22 G HN 0.471 nan 8.290 nan 0.000 0.569 23 R N -0.951 119.590 120.500 0.068 0.000 3.328 23 R HA 0.767 5.107 4.340 -0.000 0.000 0.232 23 R C 0.120 176.440 176.300 0.033 0.000 1.606 23 R CA -0.724 55.401 56.100 0.043 0.000 1.025 23 R CB 0.516 30.838 30.300 0.038 0.000 1.701 23 R HN 0.479 nan 8.270 nan 0.000 0.526 24 V N -0.405 119.522 119.914 0.022 0.000 3.134 24 V HA 0.788 4.908 4.120 -0.000 0.000 0.313 24 V C 0.369 176.472 176.094 0.015 0.000 1.069 24 V CA -0.188 62.122 62.300 0.016 0.000 1.048 24 V CB 1.485 33.314 31.823 0.010 0.000 1.119 24 V HN 0.960 nan 8.190 nan 0.000 0.461 25 G N 0.871 109.676 108.800 0.008 0.000 2.411 25 G HA2 0.463 4.423 3.960 -0.000 0.000 0.295 25 G HA3 0.463 4.423 3.960 -0.000 0.000 0.295 25 G C -1.679 173.219 174.900 -0.003 0.000 1.542 25 G CA -0.868 44.236 45.100 0.006 0.000 0.814 25 G HN 0.597 nan 8.290 nan 0.000 0.557 26 K N -0.695 119.702 120.400 -0.005 0.000 2.126 26 K HA 0.590 4.910 4.320 -0.000 0.000 0.257 26 K C 0.450 177.040 176.600 -0.017 0.000 1.007 26 K CA -0.410 55.870 56.287 -0.013 0.000 0.928 26 K CB 1.575 34.068 32.500 -0.011 0.000 1.013 26 K HN 0.870 nan 8.250 nan 0.000 0.473 27 V N 1.020 120.917 119.914 -0.027 0.000 2.257 27 V HA 0.425 4.545 4.120 -0.000 0.000 0.269 27 V C -0.553 175.522 176.094 -0.032 0.000 1.040 27 V CA -0.900 61.379 62.300 -0.035 0.000 0.813 27 V CB 0.652 32.441 31.823 -0.057 0.000 1.065 27 V HN 0.524 nan 8.190 nan 0.000 0.457 28 K N 3.417 123.804 120.400 -0.022 0.000 2.249 28 K HA 0.435 4.755 4.320 -0.000 0.000 0.280 28 K C 0.038 176.624 176.600 -0.024 0.000 1.033 28 K CA 0.458 56.734 56.287 -0.019 0.000 0.946 28 K CB 0.353 32.846 32.500 -0.011 0.000 1.005 28 K HN 0.915 nan 8.250 nan 0.000 0.469 29 E N 0.962 121.146 120.200 -0.026 0.000 7.619 29 E HA -0.192 4.158 4.350 -0.000 0.000 0.464 29 E C -0.119 176.454 176.600 -0.045 0.000 0.419 29 E CA 0.798 57.180 56.400 -0.030 0.000 0.751 29 E CB -0.338 29.349 29.700 -0.021 0.000 0.967 29 E HN 0.339 nan 8.360 nan 0.000 0.328 30 V N 3.423 123.305 119.914 -0.054 0.000 2.743 30 V HA 0.165 4.285 4.120 -0.000 0.000 0.237 30 V C 1.010 177.054 176.094 -0.084 0.000 1.113 30 V CA 0.624 62.876 62.300 -0.080 0.000 1.141 30 V CB -0.249 31.520 31.823 -0.091 0.000 0.873 30 V HN 0.773 nan 8.190 nan 0.000 0.486 31 L N 1.612 122.796 121.223 -0.065 0.000 3.523 31 L HA -0.127 4.213 4.340 -0.000 0.000 0.668 31 L C -1.526 175.296 176.870 -0.080 0.000 1.211 31 L CA -0.050 54.756 54.840 -0.058 0.000 1.096 31 L CB -1.173 40.857 42.059 -0.049 0.000 1.617 31 L HN 0.291 nan 8.230 nan 0.000 0.873 32 P HA -0.157 nan 4.420 nan 0.000 0.217 32 P C 1.419 178.717 177.300 -0.002 0.000 1.154 32 P CA 1.041 64.090 63.100 -0.084 0.000 0.841 32 P CB 0.000 31.663 31.700 -0.062 0.000 0.790 33 K N 0.607 121.012 120.400 0.008 0.000 2.442 33 K HA -0.114 4.206 4.320 -0.000 0.000 0.199 33 K C 0.886 177.508 176.600 0.036 0.000 1.044 33 K CA 1.377 57.682 56.287 0.030 0.000 0.941 33 K CB -0.422 32.087 32.500 0.015 0.000 0.759 33 K HN 0.068 nan 8.250 nan 0.000 0.472 34 K N -0.040 120.373 120.400 0.021 0.000 2.413 34 K HA 0.032 4.352 4.320 -0.000 0.000 0.204 34 K C -0.586 176.029 176.600 0.026 0.000 1.041 34 K CA -0.633 55.660 56.287 0.010 0.000 1.082 34 K CB -0.467 32.022 32.500 -0.018 0.000 0.871 34 K HN 0.165 nan 8.250 nan 0.000 0.535 35 Y N 1.212 121.463 120.300 -0.083 0.000 2.981 35 Y HA -0.323 4.227 4.550 -0.000 0.000 0.204 35 Y C -0.459 175.349 175.900 -0.154 0.000 1.265 35 Y CA 0.584 58.633 58.100 -0.086 0.000 0.941 35 Y CB -0.984 37.430 38.460 -0.077 0.000 1.254 35 Y HN 0.216 nan 8.280 nan 0.000 0.469 36 A N 0.615 123.358 122.820 -0.129 0.000 2.566 36 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 36 A C -0.858 176.673 177.584 -0.089 0.000 1.059 36 A CA -0.240 51.746 52.037 -0.085 0.000 0.691 36 A CB 1.107 20.059 19.000 -0.079 0.000 1.282 36 A HN 1.127 nan 8.150 nan 0.000 0.401 37 V N 0.180 120.054 119.914 -0.066 0.000 3.074 37 V HA 0.931 5.051 4.120 -0.000 0.000 0.314 37 V C -0.240 175.831 176.094 -0.038 0.000 1.117 37 V CA -0.747 61.512 62.300 -0.069 0.000 1.014 37 V CB 1.672 33.437 31.823 -0.098 0.000 1.057 37 V HN 1.482 nan 8.190 nan 0.000 0.438 38 I N 1.307 121.857 120.570 -0.033 0.000 2.740 38 I HA 0.940 5.110 4.170 -0.000 0.000 0.303 38 I C -0.103 176.007 176.117 -0.012 0.000 1.044 38 I CA -0.514 60.778 61.300 -0.014 0.000 1.064 38 I CB 2.085 40.081 38.000 -0.005 0.000 1.249 38 I HN 0.784 nan 8.210 nan 0.000 0.433 39 V N 1.543 121.460 119.914 0.004 0.000 5.999 39 V HA 0.555 4.675 4.120 -0.000 0.000 0.092 39 V C 0.480 176.587 176.094 0.021 0.000 1.004 39 V CA -0.060 62.244 62.300 0.006 0.000 1.274 39 V CB 0.374 32.201 31.823 0.007 0.000 2.420 39 V HN 0.763 nan 8.190 nan 0.000 0.342 40 E N 0.859 121.081 120.200 0.036 0.000 2.583 40 E HA 0.454 4.804 4.350 -0.000 0.000 0.213 40 E C 0.980 177.631 176.600 0.085 0.000 0.989 40 E CA 0.603 57.028 56.400 0.043 0.000 0.991 40 E CB 0.626 30.343 29.700 0.028 0.000 1.040 40 E HN 0.829 nan 8.360 nan 0.000 0.481 41 G N 0.363 109.237 108.800 0.123 0.000 2.913 41 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.145 41 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.145 41 G C 0.193 175.330 174.900 0.395 0.000 1.801 41 G CA 0.012 45.273 45.100 0.269 0.000 1.033 41 G HN 0.178 nan 8.290 nan 0.000 0.495 42 V N 1.807 121.971 119.914 0.417 0.000 2.872 42 V HA 0.066 4.186 4.120 -0.000 0.000 0.302 42 V C 0.679 176.891 176.094 0.198 0.000 1.166 42 V CA 1.903 64.430 62.300 0.379 0.000 1.298 42 V CB 0.279 32.158 31.823 0.093 0.000 0.894 42 V HN 0.959 nan 8.190 nan 0.000 0.509 43 N N 3.744 122.537 118.700 0.156 0.000 2.066 43 N HA 0.100 4.840 4.740 -0.000 0.000 0.223 43 N C 0.296 175.829 175.510 0.039 0.000 1.403 43 N CA -0.515 52.576 53.050 0.069 0.000 0.766 43 N CB -0.205 38.305 38.487 0.039 0.000 1.207 43 N HN 0.631 nan 8.380 nan 0.000 0.545 44 I N 2.463 123.070 120.570 0.062 0.000 3.207 44 I HA -0.145 4.025 4.170 -0.000 0.000 0.318 44 I C 0.550 176.669 176.117 0.003 0.000 1.200 44 I CA -0.141 61.176 61.300 0.028 0.000 1.451 44 I CB 0.735 38.771 38.000 0.060 0.000 1.299 44 I HN 0.060 nan 8.210 nan 0.000 0.564 45 V N 4.912 124.801 119.914 -0.043 0.000 2.421 45 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 45 V C 0.149 176.278 176.094 0.058 0.000 1.031 45 V CA -0.498 61.766 62.300 -0.060 0.000 1.032 45 V CB -0.180 31.469 31.823 -0.291 0.000 1.009 45 V HN 0.631 nan 8.190 nan 0.000 0.477 46 K N 4.156 124.609 120.400 0.089 0.000 2.171 46 K HA 0.250 4.570 4.320 -0.000 0.000 0.274 46 K C 0.035 176.739 176.600 0.174 0.000 1.110 46 K CA -0.095 56.258 56.287 0.111 0.000 0.952 46 K CB 0.205 32.752 32.500 0.078 0.000 1.309 46 K HN 0.599 nan 8.250 nan 0.000 0.414 47 K N 2.197 122.718 120.400 0.202 0.000 2.034 47 K HA -0.025 4.295 4.320 -0.000 0.000 0.225 47 K C 0.519 177.162 176.600 0.072 0.000 1.190 47 K CA -0.107 56.282 56.287 0.171 0.000 1.152 47 K CB 0.042 32.614 32.500 0.121 0.000 1.300 47 K HN 0.579 nan 8.250 nan 0.000 0.268 48 A N 2.481 125.345 122.820 0.072 0.000 2.543 48 A HA 0.069 4.389 4.320 -0.000 0.000 0.258 48 A C 1.432 179.021 177.584 0.007 0.000 1.391 48 A CA -0.202 51.857 52.037 0.037 0.000 1.066 48 A CB -0.767 18.258 19.000 0.043 0.000 0.972 48 A HN 0.469 nan 8.150 nan 0.000 0.560 49 V N -0.505 119.398 119.914 -0.018 0.000 0.776 49 V HA -0.448 3.672 4.120 -0.000 0.000 0.095 49 V C 1.455 177.522 176.094 -0.046 0.000 1.188 49 V CA 2.319 64.587 62.300 -0.054 0.000 3.125 49 V CB -1.543 30.254 31.823 -0.043 0.000 0.481 49 V HN 0.885 nan 8.190 nan 0.000 0.399 50 R N 0.022 120.505 120.500 -0.029 0.000 3.701 50 R HA -0.108 4.232 4.340 -0.000 0.000 0.137 50 R C 0.215 176.499 176.300 -0.027 0.000 0.381 50 R CA 1.138 57.222 56.100 -0.027 0.000 0.700 50 R CB -0.727 29.561 30.300 -0.020 0.000 1.380 50 R HN 0.547 nan 8.270 nan 0.000 0.416 51 V N 1.738 121.631 119.914 -0.034 0.000 3.331 51 V HA 0.108 4.228 4.120 -0.000 0.000 0.332 51 V C 0.307 176.388 176.094 -0.021 0.000 1.341 51 V CA 1.180 63.463 62.300 -0.029 0.000 1.218 51 V CB -0.005 31.793 31.823 -0.042 0.000 1.152 51 V HN 0.792 nan 8.190 nan 0.000 0.445 52 S N -1.624 114.060 115.700 -0.027 0.000 3.093 52 S HA 0.450 4.920 4.470 -0.000 0.000 0.251 52 S C -2.055 172.512 174.600 -0.054 0.000 0.905 52 S CA -0.660 57.521 58.200 -0.032 0.000 1.124 52 S CB 0.255 63.437 63.200 -0.030 0.000 1.124 52 S HN 0.476 nan 8.310 nan 0.000 0.574 53 P HA 0.332 nan 4.420 nan 0.000 0.329 53 P C -0.343 176.828 177.300 -0.215 0.000 1.319 53 P CA -0.549 62.480 63.100 -0.117 0.000 0.742 53 P CB 0.410 32.052 31.700 -0.096 0.000 1.564 54 K N 0.715 120.878 120.400 -0.396 0.000 2.484 54 K HA 0.072 4.392 4.320 -0.000 0.000 0.280 54 K C -0.357 175.660 176.600 -0.972 0.000 1.013 54 K CA 0.707 56.484 56.287 -0.850 0.000 1.029 54 K CB -1.018 30.717 32.500 -1.276 0.000 0.902 54 K HN 0.494 nan 8.250 nan 0.000 0.481 55 Y N -1.393 118.909 120.300 0.004 0.000 2.535 55 Y HA -0.243 4.307 4.550 -0.000 0.000 0.023 55 Y C -1.913 173.990 175.900 0.006 0.000 1.731 55 Y CA -0.919 57.184 58.100 0.005 0.000 1.399 55 Y CB -1.419 37.045 38.460 0.007 0.000 2.046 55 Y HN 0.578 nan 8.280 nan 0.000 0.258 56 P HA -0.027 nan 4.420 nan 0.000 0.267 56 P C -0.268 177.073 177.300 0.068 0.000 1.195 56 P CA 0.443 63.584 63.100 0.069 0.000 0.773 56 P CB 0.786 32.522 31.700 0.061 0.000 0.837 57 Q N -0.242 119.581 119.800 0.037 0.000 0.380 57 Q HA -0.037 4.303 4.340 -0.000 0.000 0.326 57 Q C 0.854 176.879 176.000 0.043 0.000 1.091 57 Q CA 2.349 58.172 55.803 0.033 0.000 0.214 57 Q CB -1.907 26.858 28.738 0.044 0.000 5.642 57 Q HN 1.008 nan 8.270 nan 0.000 0.305 58 G N -2.105 106.721 108.800 0.043 0.000 4.251 58 G HA2 0.272 4.232 3.960 -0.000 0.000 0.221 58 G HA3 0.272 4.232 3.960 -0.000 0.000 0.221 58 G C 0.514 175.446 174.900 0.053 0.000 0.836 58 G CA 0.394 45.527 45.100 0.055 0.000 1.033 58 G HN 0.974 nan 8.290 nan 0.000 0.759 59 G N 1.549 110.366 108.800 0.029 0.000 2.982 59 G HA2 0.128 4.088 3.960 -0.000 0.000 0.193 59 G HA3 0.128 4.088 3.960 -0.000 0.000 0.193 59 G C 0.799 175.765 174.900 0.110 0.000 1.431 59 G CA 1.087 46.169 45.100 -0.029 0.000 0.787 59 G HN 1.126 nan 8.290 nan 0.000 0.720 60 F N -0.521 119.436 119.950 0.013 0.000 2.319 60 F HA 0.649 5.176 4.527 0.000 0.000 0.356 60 F C -0.265 175.544 175.800 0.015 0.000 1.100 60 F CA -1.776 56.232 58.000 0.013 0.000 1.220 60 F CB 0.370 39.377 39.000 0.012 0.000 1.506 60 F HN -0.096 nan 8.300 nan 0.000 0.512 61 I N 2.523 123.209 120.570 0.194 0.000 3.233 61 I HA 0.026 4.196 4.170 -0.000 0.000 0.231 61 I C 1.541 177.668 176.117 0.017 0.000 1.255 61 I CA 0.235 61.584 61.300 0.082 0.000 0.809 61 I CB 0.562 38.606 38.000 0.074 0.000 1.688 61 I HN 0.664 nan 8.210 nan 0.000 0.910 62 E N 0.686 120.885 120.200 -0.002 0.000 2.067 62 E HA 0.181 4.531 4.350 -0.000 0.000 0.194 62 E C -0.157 176.449 176.600 0.010 0.000 0.950 62 E CA -0.271 56.119 56.400 -0.017 0.000 0.872 62 E CB -0.204 29.477 29.700 -0.031 0.000 0.877 62 E HN 0.276 nan 8.360 nan 0.000 0.470 63 K N 1.637 122.046 120.400 0.014 0.000 6.958 63 K HA -0.192 4.128 4.320 -0.000 0.000 0.740 63 K C -1.450 175.166 176.600 0.026 0.000 2.386 63 K CA 1.001 57.301 56.287 0.022 0.000 1.731 63 K CB -0.767 31.750 32.500 0.028 0.000 1.907 63 K HN 0.424 nan 8.250 nan 0.000 0.304 64 E N 3.275 123.491 120.200 0.026 0.000 2.238 64 E HA 0.237 4.587 4.350 -0.000 0.000 0.264 64 E C 0.532 177.152 176.600 0.034 0.000 1.136 64 E CA 0.250 56.672 56.400 0.037 0.000 0.929 64 E CB 0.447 30.166 29.700 0.030 0.000 1.010 64 E HN 0.579 nan 8.360 nan 0.000 0.440 65 A N 5.397 128.244 122.820 0.044 0.000 2.296 65 A HA 0.370 4.690 4.320 -0.000 0.000 0.264 65 A C -2.172 175.423 177.584 0.017 0.000 1.097 65 A CA -1.203 50.853 52.037 0.031 0.000 0.811 65 A CB 0.111 19.134 19.000 0.038 0.000 1.072 65 A HN 0.351 nan 8.150 nan 0.000 0.495 66 P HA 0.516 nan 4.420 nan 0.000 0.276 66 P C -1.191 176.103 177.300 -0.009 0.000 1.244 66 P CA -0.164 62.932 63.100 -0.006 0.000 0.801 66 P CB 0.582 32.274 31.700 -0.013 0.000 1.006 67 L N 1.393 122.612 121.223 -0.006 0.000 2.422 67 L HA 0.336 4.676 4.340 -0.000 0.000 0.264 67 L C -0.278 176.636 176.870 0.074 0.000 0.984 67 L CA -0.811 54.037 54.840 0.013 0.000 0.819 67 L CB 1.237 43.290 42.059 -0.010 0.000 1.330 67 L HN 0.438 nan 8.230 nan 0.000 0.410 68 H N 2.523 121.602 119.070 0.016 0.000 3.070 68 H HA 0.107 4.663 4.556 -0.000 0.000 0.313 68 H C 0.990 176.374 175.328 0.094 0.000 0.997 68 H CA 0.731 56.824 56.048 0.075 0.000 1.438 68 H CB 1.273 31.080 29.762 0.076 0.000 1.455 68 H HN 0.772 nan 8.280 nan 0.000 0.575 69 A N 3.691 126.800 122.820 0.480 0.000 2.139 69 A HA -0.185 4.135 4.320 -0.000 0.000 0.221 69 A C 2.088 179.914 177.584 0.403 0.000 1.159 69 A CA 1.678 53.883 52.037 0.280 0.000 0.662 69 A CB -0.499 18.441 19.000 -0.100 0.000 0.796 69 A HN 0.705 nan 8.150 nan 0.000 0.463 70 S N -1.195 114.734 115.700 0.381 0.000 2.631 70 S HA 0.133 4.603 4.470 -0.000 0.000 0.217 70 S C 1.115 175.754 174.600 0.065 0.000 0.958 70 S CA 0.145 58.440 58.200 0.157 0.000 0.920 70 S CB 0.054 63.202 63.200 -0.086 0.000 0.776 70 S HN 0.574 nan 8.310 nan 0.000 0.517 71 K N 1.356 121.809 120.400 0.089 0.000 2.353 71 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 71 K C 1.705 178.338 176.600 0.055 0.000 1.031 71 K CA 0.699 57.011 56.287 0.041 0.000 1.079 71 K CB -0.025 32.489 32.500 0.025 0.000 0.857 71 K HN 0.464 nan 8.250 nan 0.000 0.535 72 V N -0.428 119.542 119.914 0.093 0.000 2.263 72 V HA 0.084 4.204 4.120 -0.000 0.000 0.188 72 V C 0.295 176.433 176.094 0.073 0.000 0.949 72 V CA -0.059 62.277 62.300 0.059 0.000 1.133 72 V CB -0.716 31.104 31.823 -0.006 0.000 0.705 72 V HN 0.360 nan 8.190 nan 0.000 0.463 73 R N -0.389 120.174 120.500 0.106 0.000 1.973 73 R HA -0.042 4.298 4.340 -0.000 0.000 0.378 73 R C -2.704 173.627 176.300 0.052 0.000 1.052 73 R CA 0.237 56.403 56.100 0.109 0.000 0.609 73 R CB -2.101 28.243 30.300 0.074 0.000 2.153 73 R HN 0.692 nan 8.270 nan 0.000 0.471 74 P HA 0.208 nan 4.420 nan 0.000 0.271 74 P C -0.163 177.147 177.300 0.017 0.000 1.238 74 P CA 0.047 63.151 63.100 0.007 0.000 0.794 74 P CB 0.964 32.664 31.700 -0.001 0.000 0.959 75 I N -0.699 119.875 120.570 0.006 0.000 3.066 75 I HA 0.466 4.636 4.170 -0.000 0.000 0.307 75 I C -1.995 174.123 176.117 0.002 0.000 1.366 75 I CA -0.724 60.580 61.300 0.008 0.000 0.972 75 I CB 1.724 39.730 38.000 0.009 0.000 1.307 75 I HN 0.532 nan 8.210 nan 0.000 0.470 76 C N 4.946 124.247 119.300 0.003 0.000 3.284 76 C HA 0.465 4.925 4.460 -0.000 0.000 0.338 76 C C -2.433 172.557 174.990 0.001 0.000 1.237 76 C CA -0.270 58.748 59.018 0.001 0.000 1.276 76 C CB 1.788 29.528 27.740 -0.001 0.000 1.601 76 C HN 0.794 nan 8.230 nan 0.000 0.494 77 P HA -0.136 nan 4.420 nan 0.000 0.016 77 P C 0.010 177.311 177.300 0.002 0.000 0.572 77 P CA 2.112 65.213 63.100 0.001 0.000 1.031 77 P CB -0.519 31.181 31.700 0.000 0.000 1.899 78 A N -2.223 120.599 122.820 0.003 0.000 5.327 78 A HA 0.519 4.839 4.320 -0.000 0.000 0.105 78 A C -0.947 176.640 177.584 0.005 0.000 1.178 78 A CA 0.387 52.426 52.037 0.004 0.000 1.782 78 A CB 0.265 19.268 19.000 0.004 0.000 2.452 78 A HN 0.163 nan 8.150 nan 0.000 1.125 79 C N 0.797 120.102 119.300 0.007 0.000 3.079 79 C HA 0.596 5.056 4.460 -0.000 0.000 0.246 79 C C 0.285 175.282 174.990 0.012 0.000 1.025 79 C CA 0.763 59.786 59.018 0.009 0.000 1.081 79 C CB -0.687 27.057 27.740 0.008 0.000 1.757 79 C HN 2.684 nan 8.230 nan 0.000 0.646 80 G N 3.969 112.777 108.800 0.014 0.000 3.399 80 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.685 80 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.685 80 G C -1.130 173.782 174.900 0.021 0.000 0.952 80 G CA -0.309 44.803 45.100 0.021 0.000 0.793 80 G HN 0.729 nan 8.290 nan 0.000 0.492 81 K N 2.991 123.406 120.400 0.025 0.000 2.557 81 K HA 0.442 4.762 4.320 -0.000 0.000 0.257 81 K C -2.744 173.873 176.600 0.028 0.000 0.933 81 K CA -1.814 54.485 56.287 0.021 0.000 0.820 81 K CB 2.931 35.439 32.500 0.014 0.000 1.330 81 K HN 0.324 nan 8.250 nan 0.000 0.432 82 P HA -0.050 nan 4.420 nan 0.000 0.266 82 P C -0.784 176.530 177.300 0.023 0.000 1.193 82 P CA 0.124 63.236 63.100 0.020 0.000 0.770 82 P CB 0.366 32.068 31.700 0.003 0.000 0.836 83 T N 3.345 117.919 114.554 0.033 0.000 2.752 83 T HA 0.096 4.446 4.350 -0.000 0.000 0.295 83 T C 1.274 175.984 174.700 0.015 0.000 0.923 83 T CA -0.063 62.054 62.100 0.029 0.000 1.112 83 T CB 0.349 69.244 68.868 0.046 0.000 0.884 83 T HN 0.280 nan 8.240 nan 0.000 0.525 84 R N 3.041 123.546 120.500 0.008 0.000 2.276 84 R HA 0.068 4.408 4.340 -0.000 0.000 0.203 84 R C 0.148 176.448 176.300 -0.001 0.000 1.017 84 R CA 0.119 56.221 56.100 0.002 0.000 1.010 84 R CB -0.908 29.391 30.300 -0.002 0.000 0.900 84 R HN 0.626 nan 8.270 nan 0.000 0.469 85 V N 0.961 120.876 119.914 0.001 0.000 4.591 85 V HA -0.301 3.819 4.120 -0.000 0.000 0.449 85 V C -0.318 175.769 176.094 -0.013 0.000 0.685 85 V CA 0.896 63.194 62.300 -0.004 0.000 1.751 85 V CB -1.000 30.825 31.823 0.003 0.000 2.089 85 V HN 0.255 nan 8.190 nan 0.000 0.491 86 R N 3.691 124.177 120.500 -0.024 0.000 2.807 86 R HA 0.833 5.173 4.340 -0.000 0.000 0.276 86 R C -0.265 176.001 176.300 -0.056 0.000 0.979 86 R CA -0.843 55.236 56.100 -0.036 0.000 0.928 86 R CB 2.318 32.595 30.300 -0.039 0.000 1.191 86 R HN 0.918 nan 8.270 nan 0.000 0.471 87 K N 1.079 121.439 120.400 -0.067 0.000 2.507 87 K HA 0.514 4.834 4.320 -0.000 0.000 0.252 87 K C -0.886 175.622 176.600 -0.153 0.000 0.943 87 K CA -1.103 55.124 56.287 -0.099 0.000 0.808 87 K CB 1.928 34.392 32.500 -0.060 0.000 1.142 87 K HN 0.037 nan 8.250 nan 0.000 0.426 88 K N 4.444 124.661 120.400 -0.306 0.000 2.347 88 K HA 0.179 4.499 4.320 -0.000 0.000 0.262 88 K C 0.477 176.519 176.600 -0.930 0.000 1.052 88 K CA -0.560 55.385 56.287 -0.570 0.000 0.946 88 K CB -0.330 31.739 32.500 -0.718 0.000 1.220 88 K HN 0.816 nan 8.250 nan 0.000 0.450 89 F N -0.804 119.148 119.950 0.003 0.000 2.093 89 F HA -0.555 3.972 4.527 -0.000 0.000 0.422 89 F C 0.963 176.765 175.800 0.003 0.000 1.007 89 F CA 1.060 59.062 58.000 0.003 0.000 1.756 89 F CB -1.357 37.644 39.000 0.003 0.000 0.985 89 F HN 0.254 nan 8.300 nan 0.000 0.233 90 L N 0.817 122.211 121.223 0.286 0.000 1.876 90 L HA -0.070 4.270 4.340 -0.000 0.000 0.242 90 L C 2.055 178.939 176.870 0.023 0.000 1.068 90 L CA 1.958 56.896 54.840 0.163 0.000 0.971 90 L CB -1.249 40.918 42.059 0.180 0.000 0.943 90 L HN 0.605 nan 8.230 nan 0.000 0.466 91 E N 0.566 120.754 120.200 -0.021 0.000 4.599 91 E HA 0.011 4.361 4.350 -0.000 0.000 0.511 91 E C -0.462 176.098 176.600 -0.065 0.000 1.366 91 E CA -0.083 56.298 56.400 -0.031 0.000 3.281 91 E CB 0.206 29.890 29.700 -0.025 0.000 1.717 91 E HN 0.614 nan 8.360 nan 0.000 0.617 92 N N -0.515 118.152 118.700 -0.056 0.000 2.571 92 N HA 0.341 5.081 4.740 -0.000 0.000 0.286 92 N C -0.437 175.042 175.510 -0.053 0.000 1.138 92 N CA -0.277 52.736 53.050 -0.062 0.000 0.859 92 N CB 1.167 39.632 38.487 -0.037 0.000 1.414 92 N HN 0.447 nan 8.380 nan 0.000 0.529 93 G N 0.834 109.593 108.800 -0.069 0.000 2.630 93 G HA2 0.120 4.080 3.960 -0.000 0.000 0.236 93 G HA3 0.120 4.080 3.960 -0.000 0.000 0.236 93 G C -0.204 174.676 174.900 -0.033 0.000 1.248 93 G CA -0.421 44.648 45.100 -0.052 0.000 0.844 93 G HN 0.639 nan 8.290 nan 0.000 0.588 94 K N 1.084 121.470 120.400 -0.022 0.000 2.724 94 K HA 0.187 4.507 4.320 -0.000 0.000 0.198 94 K C -0.298 176.298 176.600 -0.006 0.000 1.099 94 K CA -0.596 55.686 56.287 -0.009 0.000 1.025 94 K CB -0.020 32.477 32.500 -0.005 0.000 1.509 94 K HN 0.450 nan 8.250 nan 0.000 0.564 95 K N 1.363 121.757 120.400 -0.010 0.000 2.098 95 K HA 0.363 4.683 4.320 -0.000 0.000 0.261 95 K C 0.654 177.254 176.600 0.001 0.000 0.987 95 K CA -0.661 55.622 56.287 -0.007 0.000 0.916 95 K CB 0.461 32.953 32.500 -0.014 0.000 1.039 95 K HN 0.208 nan 8.250 nan 0.000 0.455 96 I N -0.502 120.070 120.570 0.003 0.000 3.079 96 I HA 0.217 4.387 4.170 -0.000 0.000 0.295 96 I C 0.874 176.992 176.117 0.003 0.000 1.094 96 I CA -1.021 60.283 61.300 0.007 0.000 1.295 96 I CB 0.431 38.436 38.000 0.008 0.000 1.443 96 I HN 0.599 nan 8.210 nan 0.000 0.607 97 R N 2.608 123.111 120.500 0.004 0.000 2.823 97 R HA 0.185 4.525 4.340 -0.000 0.000 0.250 97 R C -0.020 176.281 176.300 0.001 0.000 1.332 97 R CA -0.091 56.010 56.100 0.002 0.000 1.259 97 R CB -0.991 29.310 30.300 0.002 0.000 1.225 97 R HN 0.689 nan 8.270 nan 0.000 0.545 98 V N -1.369 118.546 119.914 0.001 0.000 3.480 98 V HA 0.136 4.256 4.120 -0.000 0.000 0.263 98 V C 0.765 176.858 176.094 -0.001 0.000 1.442 98 V CA 1.120 63.421 62.300 0.000 0.000 1.053 98 V CB 0.589 32.413 31.823 0.002 0.000 0.846 98 V HN 0.728 nan 8.190 nan 0.000 0.440 99 C N -1.532 117.766 119.300 -0.002 0.000 3.991 99 C HA 0.745 5.205 4.460 -0.000 0.000 0.284 99 C C 0.361 175.346 174.990 -0.008 0.000 1.885 99 C CA 0.356 59.371 59.018 -0.004 0.000 1.702 99 C CB 0.334 28.073 27.740 -0.003 0.000 1.681 99 C HN 1.383 nan 8.230 nan 0.000 0.523 100 A N 0.400 123.215 122.820 -0.007 0.000 2.590 100 A HA 0.715 5.035 4.320 -0.000 0.000 0.294 100 A C -0.834 176.744 177.584 -0.009 0.000 1.046 100 A CA 0.247 52.278 52.037 -0.011 0.000 0.684 100 A CB 0.702 19.693 19.000 -0.014 0.000 1.279 100 A HN 0.519 nan 8.150 nan 0.000 0.415 101 K N 0.862 121.255 120.400 -0.011 0.000 2.699 101 K HA 0.440 4.760 4.320 -0.000 0.000 0.210 101 K C -0.197 176.396 176.600 -0.012 0.000 1.076 101 K CA 0.047 56.329 56.287 -0.009 0.000 1.109 101 K CB -0.606 31.891 32.500 -0.006 0.000 0.862 101 K HN 0.897 nan 8.250 nan 0.000 0.470 102 C N -1.021 118.271 119.300 -0.013 0.000 0.168 102 C HA -0.238 4.222 4.460 -0.000 0.000 0.017 102 C C 1.359 176.340 174.990 -0.015 0.000 0.171 102 C CA 0.296 59.306 59.018 -0.013 0.000 0.499 102 C CB -1.042 26.692 27.740 -0.010 0.000 3.212 102 C HN 0.774 nan 8.230 nan 0.000 1.118 103 G N 0.000 108.792 108.800 -0.013 0.000 5.446 103 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 103 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 103 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 103 G HN 0.000 nan 8.290 nan 0.000 0.925