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 3kir_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK 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 0.000 176.292 176.300 -0.014 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 2 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 3 V N 3.405 123.314 119.914 -0.007 0.000 1.779 3 V HA -0.468 3.652 4.120 -0.000 0.000 0.068 3 V C 1.783 177.866 176.094 -0.018 0.000 0.604 3 V CA 2.669 64.964 62.300 -0.008 0.000 1.516 3 V CB -1.255 30.561 31.823 -0.012 0.000 1.694 3 V HN 0.784 nan 8.190 nan 0.000 0.837 4 K N -0.323 120.057 120.400 -0.032 0.000 2.314 4 K HA 0.200 4.520 4.320 -0.000 0.000 0.198 4 K C 0.870 177.410 176.600 -0.100 0.000 1.045 4 K CA 0.401 56.650 56.287 -0.064 0.000 0.988 4 K CB 0.125 32.576 32.500 -0.081 0.000 0.783 4 K HN 0.469 nan 8.250 nan 0.000 0.484 5 M N 2.370 121.942 119.600 -0.047 0.000 2.165 5 M HA -0.151 4.329 4.480 -0.000 0.000 0.338 5 M C 0.098 176.484 176.300 0.143 0.000 1.023 5 M CA 1.454 56.766 55.300 0.021 0.000 0.920 5 M CB -0.107 32.529 32.600 0.059 0.000 1.634 5 M HN 0.505 nan 8.290 nan 0.000 0.461 6 H N -2.262 116.848 119.070 0.066 0.000 2.917 6 H HA 0.309 4.865 4.556 -0.000 0.000 0.299 6 H C 0.555 175.889 175.328 0.010 0.000 1.418 6 H CA -1.164 54.926 56.048 0.072 0.000 1.138 6 H CB 0.386 30.201 29.762 0.087 0.000 1.830 6 H HN 0.341 nan 8.280 nan 0.000 0.514 7 V N -1.204 118.734 119.914 0.040 0.000 2.319 7 V HA -0.366 3.754 4.120 -0.000 0.000 0.264 7 V C 0.358 176.378 176.094 -0.124 0.000 1.107 7 V CA 2.332 64.596 62.300 -0.060 0.000 1.101 7 V CB -1.399 30.387 31.823 -0.062 0.000 0.704 7 V HN 0.633 nan 8.190 nan 0.000 0.454 8 K N -0.548 119.697 120.400 -0.258 0.000 2.197 8 K HA 0.751 5.071 4.320 -0.000 0.000 0.247 8 K C -0.066 176.447 176.600 -0.145 0.000 1.077 8 K CA -0.739 55.439 56.287 -0.182 0.000 0.882 8 K CB 1.513 33.899 32.500 -0.190 0.000 1.396 8 K HN 0.427 nan 8.250 nan 0.000 0.482 9 K N -1.801 118.542 120.400 -0.095 0.000 1.667 9 K HA 0.347 4.667 4.320 -0.000 0.000 0.287 9 K C 0.285 176.857 176.600 -0.047 0.000 0.799 9 K CA -0.655 55.599 56.287 -0.055 0.000 0.408 9 K CB -0.248 32.238 32.500 -0.024 0.000 2.856 9 K HN 0.488 nan 8.250 nan 0.000 1.006 10 G N 2.031 110.814 108.800 -0.028 0.000 3.474 10 G HA2 0.219 4.179 3.960 -0.000 0.000 0.269 10 G HA3 0.219 4.179 3.960 -0.000 0.000 0.269 10 G C -0.757 174.129 174.900 -0.023 0.000 1.339 10 G CA 0.152 45.238 45.100 -0.024 0.000 1.258 10 G HN 0.546 nan 8.290 nan 0.000 0.560 11 D N -1.495 118.888 120.400 -0.028 0.000 2.666 11 D HA 0.471 5.111 4.640 -0.000 0.000 0.252 11 D C -0.221 176.064 176.300 -0.025 0.000 1.143 11 D CA -0.673 53.313 54.000 -0.023 0.000 1.096 11 D CB 0.178 40.965 40.800 -0.021 0.000 1.260 11 D HN -0.171 nan 8.370 nan 0.000 0.633 12 T N -0.064 114.478 114.554 -0.019 0.000 2.780 12 T HA 0.495 4.845 4.350 -0.000 0.000 0.294 12 T C -0.420 174.268 174.700 -0.020 0.000 0.949 12 T CA -0.461 61.629 62.100 -0.017 0.000 1.074 12 T CB 0.719 69.581 68.868 -0.010 0.000 0.910 12 T HN 0.314 nan 8.240 nan 0.000 0.501 13 V N 3.931 123.832 119.914 -0.020 0.000 3.158 13 V HA 0.835 4.955 4.120 -0.000 0.000 0.311 13 V C -1.558 174.530 176.094 -0.009 0.000 1.181 13 V CA -1.100 61.187 62.300 -0.021 0.000 1.054 13 V CB 2.365 34.166 31.823 -0.037 0.000 1.085 13 V HN 0.733 nan 8.190 nan 0.000 0.446 14 L N 2.995 124.215 121.223 -0.005 0.000 2.362 14 L HA 0.728 5.068 4.340 -0.000 0.000 0.275 14 L C -0.772 176.106 176.870 0.013 0.000 0.998 14 L CA -0.081 54.763 54.840 0.007 0.000 0.820 14 L CB 1.913 43.977 42.059 0.009 0.000 1.270 14 L HN 0.444 nan 8.230 nan 0.000 0.415 15 V N 4.771 124.701 119.914 0.028 0.000 2.583 15 V HA 0.578 4.697 4.120 -0.000 0.000 0.287 15 V C 0.934 177.053 176.094 0.042 0.000 1.051 15 V CA 0.538 62.863 62.300 0.042 0.000 1.010 15 V CB 1.077 32.944 31.823 0.074 0.000 0.988 15 V HN 0.998 nan 8.190 nan 0.000 0.478 16 A N 2.809 125.654 122.820 0.041 0.000 2.635 16 A HA 0.427 4.747 4.320 -0.000 0.000 0.279 16 A C 1.147 178.752 177.584 0.034 0.000 1.122 16 A CA 0.550 52.607 52.037 0.034 0.000 0.965 16 A CB 0.454 19.469 19.000 0.025 0.000 1.221 16 A HN 0.950 nan 8.150 nan 0.000 0.566 17 S N -2.236 113.492 115.700 0.047 0.000 2.874 17 S HA 0.331 4.801 4.470 -0.000 0.000 0.271 17 S C 1.345 175.982 174.600 0.061 0.000 1.061 17 S CA 0.682 58.907 58.200 0.042 0.000 1.029 17 S CB -0.958 62.258 63.200 0.027 0.000 0.925 17 S HN 0.900 nan 8.310 nan 0.000 0.459 18 G N 1.900 110.759 108.800 0.099 0.000 2.443 18 G HA2 0.215 4.175 3.960 -0.000 0.000 0.286 18 G HA3 0.215 4.175 3.960 -0.000 0.000 0.286 18 G C 0.415 175.404 174.900 0.149 0.000 1.393 18 G CA -0.046 45.147 45.100 0.155 0.000 1.080 18 G HN 0.416 nan 8.290 nan 0.000 0.566 19 K N -1.192 119.336 120.400 0.214 0.000 2.366 19 K HA 0.026 4.346 4.320 -0.000 0.000 0.198 19 K C 0.740 177.216 176.600 -0.206 0.000 1.044 19 K CA 0.690 56.961 56.287 -0.028 0.000 0.973 19 K CB 0.037 32.472 32.500 -0.108 0.000 0.767 19 K HN 0.465 nan 8.250 nan 0.000 0.475 20 Y N 1.471 121.775 120.300 0.007 0.000 2.801 20 Y HA 0.136 4.686 4.550 -0.000 0.000 0.340 20 Y C 0.339 176.242 175.900 0.005 0.000 1.088 20 Y CA -0.855 57.248 58.100 0.006 0.000 1.444 20 Y CB -0.307 38.158 38.460 0.007 0.000 1.251 20 Y HN -0.266 nan 8.280 nan 0.000 0.522 21 K N 1.905 122.350 120.400 0.075 0.000 2.430 21 K HA 0.137 4.457 4.320 -0.000 0.000 0.280 21 K C 0.519 177.142 176.600 0.038 0.000 1.063 21 K CA 0.938 57.255 56.287 0.050 0.000 1.071 21 K CB -0.296 32.216 32.500 0.019 0.000 0.899 21 K HN 0.742 nan 8.250 nan 0.000 0.473 22 G N 4.750 113.577 108.800 0.044 0.000 3.038 22 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.241 22 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.241 22 G C 0.170 175.094 174.900 0.041 0.000 0.968 22 G CA -0.278 44.841 45.100 0.032 0.000 0.949 22 G HN 0.691 nan 8.290 nan 0.000 0.394 23 R N 0.221 120.749 120.500 0.046 0.000 2.580 23 R HA 0.206 4.546 4.340 -0.000 0.000 0.285 23 R C 0.915 177.237 176.300 0.037 0.000 0.947 23 R CA 0.463 56.595 56.100 0.053 0.000 1.102 23 R CB 0.157 30.515 30.300 0.097 0.000 1.696 23 R HN 1.383 nan 8.270 nan 0.000 0.506 24 V N 1.270 121.199 119.914 0.025 0.000 3.927 24 V HA -0.186 3.934 4.120 -0.000 0.000 0.495 24 V C 0.291 176.392 176.094 0.012 0.000 0.682 24 V CA 1.283 63.592 62.300 0.014 0.000 1.978 24 V CB -0.999 30.831 31.823 0.011 0.000 2.375 24 V HN 0.475 nan 8.190 nan 0.000 0.506 25 G N 3.749 112.551 108.800 0.003 0.000 2.620 25 G HA2 0.625 4.585 3.960 -0.000 0.000 0.301 25 G HA3 0.625 4.585 3.960 -0.000 0.000 0.301 25 G C -0.529 174.365 174.900 -0.010 0.000 1.347 25 G CA -0.485 44.614 45.100 -0.002 0.000 0.971 25 G HN 0.770 nan 8.290 nan 0.000 0.488 26 K N 0.090 120.484 120.400 -0.009 0.000 2.797 26 K HA 0.278 4.598 4.320 -0.000 0.000 0.307 26 K C 1.081 177.669 176.600 -0.020 0.000 1.072 26 K CA -0.401 55.879 56.287 -0.012 0.000 0.981 26 K CB -0.049 32.446 32.500 -0.009 0.000 1.078 26 K HN 0.241 nan 8.250 nan 0.000 0.459 27 V N 1.256 121.159 119.914 -0.020 0.000 3.378 27 V HA -0.204 3.916 4.120 -0.000 0.000 0.289 27 V C 0.846 176.920 176.094 -0.033 0.000 1.269 27 V CA 1.226 63.511 62.300 -0.025 0.000 1.372 27 V CB 0.032 31.843 31.823 -0.020 0.000 1.017 27 V HN 0.819 nan 8.190 nan 0.000 0.518 28 K N 0.018 120.393 120.400 -0.042 0.000 2.533 28 K HA 0.261 4.581 4.320 -0.000 0.000 0.202 28 K C -0.122 176.448 176.600 -0.050 0.000 1.096 28 K CA -0.412 55.843 56.287 -0.053 0.000 1.056 28 K CB 0.553 33.008 32.500 -0.076 0.000 0.890 28 K HN 0.625 nan 8.250 nan 0.000 0.552 29 E N 1.824 122.003 120.200 -0.036 0.000 1.867 29 E HA -0.183 4.167 4.350 -0.000 0.000 0.164 29 E C -0.038 176.545 176.600 -0.029 0.000 1.355 29 E CA 0.447 56.831 56.400 -0.026 0.000 0.575 29 E CB -1.703 27.985 29.700 -0.020 0.000 1.037 29 E HN 0.136 nan 8.360 nan 0.000 0.286 30 V N 1.625 121.519 119.914 -0.032 0.000 3.178 30 V HA -0.152 3.968 4.120 -0.000 0.000 0.306 30 V C 1.838 177.934 176.094 0.004 0.000 1.107 30 V CA -0.158 62.128 62.300 -0.024 0.000 1.195 30 V CB 0.352 32.174 31.823 -0.001 0.000 0.993 30 V HN 0.367 nan 8.190 nan 0.000 0.493 31 L N 3.416 124.647 121.223 0.013 0.000 2.042 31 L HA 0.143 4.483 4.340 -0.000 0.000 0.204 31 L C -0.021 176.857 176.870 0.013 0.000 1.130 31 L CA 1.709 56.554 54.840 0.009 0.000 0.779 31 L CB -2.212 39.847 42.059 -0.000 0.000 0.918 31 L HN 0.657 nan 8.230 nan 0.000 0.450 32 P HA 0.108 nan 4.420 nan 0.000 0.290 32 P C 1.079 178.375 177.300 -0.006 0.000 1.447 32 P CA 0.112 63.201 63.100 -0.018 0.000 1.127 32 P CB 0.529 32.109 31.700 -0.200 0.000 1.555 33 K N 2.010 122.408 120.400 -0.004 0.000 2.144 33 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 33 K C 1.350 177.962 176.600 0.020 0.000 1.047 33 K CA 1.560 57.849 56.287 0.003 0.000 0.927 33 K CB 0.027 32.527 32.500 0.000 0.000 0.716 33 K HN 0.112 nan 8.250 nan 0.000 0.454 34 K N -1.082 119.333 120.400 0.025 0.000 2.358 34 K HA -0.027 4.293 4.320 -0.000 0.000 0.197 34 K C -0.545 176.096 176.600 0.069 0.000 1.025 34 K CA -0.063 56.244 56.287 0.034 0.000 1.104 34 K CB 0.299 32.808 32.500 0.015 0.000 0.855 34 K HN 0.156 nan 8.250 nan 0.000 0.531 35 Y N 0.659 120.905 120.300 -0.090 0.000 3.091 35 Y HA -0.358 4.192 4.550 -0.000 0.000 0.189 35 Y C -0.689 175.114 175.900 -0.162 0.000 1.520 35 Y CA 0.245 58.279 58.100 -0.111 0.000 1.121 35 Y CB -1.388 36.954 38.460 -0.195 0.000 1.411 35 Y HN 0.252 nan 8.280 nan 0.000 0.459 36 A N -0.116 122.604 122.820 -0.167 0.000 2.569 36 A HA 0.940 5.260 4.320 -0.000 0.000 0.290 36 A C -0.284 177.217 177.584 -0.138 0.000 1.136 36 A CA -0.245 51.694 52.037 -0.163 0.000 0.710 36 A CB 1.256 20.209 19.000 -0.078 0.000 1.303 36 A HN 1.084 nan 8.150 nan 0.000 0.413 37 V N -2.596 117.245 119.914 -0.123 0.000 4.781 37 V HA 0.816 4.936 4.120 -0.000 0.000 0.288 37 V C 0.383 176.432 176.094 -0.076 0.000 1.442 37 V CA 0.156 62.387 62.300 -0.114 0.000 0.846 37 V CB 0.709 32.449 31.823 -0.138 0.000 1.330 37 V HN 1.000 nan 8.190 nan 0.000 0.450 38 I N -2.854 117.674 120.570 -0.071 0.000 4.578 38 I HA 0.398 4.568 4.170 -0.000 0.000 0.296 38 I C 0.944 177.024 176.117 -0.062 0.000 1.136 38 I CA 1.572 62.836 61.300 -0.061 0.000 1.344 38 I CB 1.135 39.107 38.000 -0.047 0.000 1.712 38 I HN 0.714 nan 8.210 nan 0.000 0.460 39 V N 1.209 121.091 119.914 -0.053 0.000 0.690 39 V HA -0.397 3.723 4.120 -0.000 0.000 0.092 39 V C 0.785 176.857 176.094 -0.037 0.000 0.782 39 V CA 2.026 64.301 62.300 -0.042 0.000 3.099 39 V CB -1.211 30.587 31.823 -0.041 0.000 0.190 39 V HN 0.528 nan 8.190 nan 0.000 0.089 40 E N 0.438 120.617 120.200 -0.035 0.000 2.703 40 E HA 0.306 4.656 4.350 -0.000 0.000 0.214 40 E C 0.465 177.044 176.600 -0.035 0.000 0.944 40 E CA 0.775 57.160 56.400 -0.024 0.000 1.299 40 E CB 0.869 30.570 29.700 0.002 0.000 1.189 40 E HN 0.910 nan 8.360 nan 0.000 0.597 41 G N 0.690 109.435 108.800 -0.092 0.000 2.510 41 G HA2 0.355 4.315 3.960 -0.000 0.000 0.280 41 G HA3 0.355 4.315 3.960 -0.000 0.000 0.280 41 G C 0.236 174.805 174.900 -0.552 0.000 1.386 41 G CA -0.137 44.822 45.100 -0.235 0.000 1.047 41 G HN -0.024 nan 8.290 nan 0.000 0.527 42 V N -0.054 118.963 119.914 -1.496 0.000 5.239 42 V HA -0.209 3.911 4.120 -0.000 0.000 0.368 42 V C -0.753 175.133 176.094 -0.346 0.000 0.692 42 V CA 0.798 62.474 62.300 -1.039 0.000 1.396 42 V CB -1.534 29.941 31.823 -0.580 0.000 1.652 42 V HN 0.732 nan 8.190 nan 0.000 0.463 43 N N 4.735 123.359 118.700 -0.126 0.000 2.531 43 N HA 0.729 5.469 4.740 -0.000 0.000 0.268 43 N C -0.456 175.080 175.510 0.044 0.000 1.023 43 N CA -0.566 52.477 53.050 -0.011 0.000 0.896 43 N CB 1.459 39.968 38.487 0.036 0.000 1.233 43 N HN 0.678 nan 8.380 nan 0.000 0.512 44 I N 0.483 121.072 120.570 0.031 0.000 2.676 44 I HA 0.415 4.585 4.170 -0.000 0.000 0.309 44 I C -0.011 176.146 176.117 0.068 0.000 0.990 44 I CA -1.394 59.940 61.300 0.056 0.000 1.168 44 I CB 1.478 39.506 38.000 0.047 0.000 1.343 44 I HN 0.037 nan 8.210 nan 0.000 0.482 45 V N 3.936 123.908 119.914 0.097 0.000 2.356 45 V HA 0.191 4.311 4.120 -0.000 0.000 0.258 45 V C 0.311 176.536 176.094 0.219 0.000 1.065 45 V CA -0.505 61.889 62.300 0.156 0.000 0.935 45 V CB 0.114 32.029 31.823 0.154 0.000 1.061 45 V HN 0.639 nan 8.190 nan 0.000 0.484 46 K N 3.366 123.859 120.400 0.154 0.000 2.102 46 K HA 0.365 4.685 4.320 -0.000 0.000 0.244 46 K C 0.640 177.243 176.600 0.005 0.000 1.021 46 K CA -0.614 55.706 56.287 0.056 0.000 0.913 46 K CB 0.992 33.492 32.500 0.000 0.000 1.062 46 K HN 0.395 nan 8.250 nan 0.000 0.485 47 K N 0.881 121.155 120.400 -0.211 0.000 2.172 47 K HA 0.288 4.608 4.320 -0.000 0.000 0.203 47 K C -0.863 175.522 176.600 -0.357 0.000 1.040 47 K CA 0.908 56.908 56.287 -0.477 0.000 0.974 47 K CB 0.030 32.214 32.500 -0.526 0.000 0.857 47 K HN 0.761 nan 8.250 nan 0.000 0.464 48 A N 0.733 123.378 122.820 -0.292 0.000 1.442 48 A HA -0.120 4.200 4.320 -0.000 0.000 0.185 48 A C 0.141 177.577 177.584 -0.247 0.000 1.221 48 A CA 0.154 51.994 52.037 -0.327 0.000 0.594 48 A CB -1.712 16.877 19.000 -0.685 0.000 1.144 48 A HN -0.004 nan 8.150 nan 0.000 0.160 49 V N 3.421 123.246 119.914 -0.149 0.000 3.237 49 V HA 0.291 4.411 4.120 -0.000 0.000 0.305 49 V C 1.399 177.473 176.094 -0.034 0.000 1.096 49 V CA 0.629 62.877 62.300 -0.087 0.000 1.130 49 V CB 0.725 32.516 31.823 -0.053 0.000 1.048 49 V HN 1.235 nan 8.190 nan 0.000 0.484 50 R N 1.554 122.053 120.500 -0.002 0.000 3.688 50 R HA 0.323 4.663 4.340 -0.000 0.000 0.194 50 R C -0.933 175.404 176.300 0.061 0.000 1.677 50 R CA -0.056 56.071 56.100 0.046 0.000 1.351 50 R CB -1.153 29.171 30.300 0.038 0.000 1.338 50 R HN 0.301 nan 8.270 nan 0.000 0.731 51 V N 1.858 121.828 119.914 0.094 0.000 2.383 51 V HA 0.124 4.244 4.120 -0.000 0.000 0.275 51 V C 1.044 177.190 176.094 0.087 0.000 1.036 51 V CA -0.398 61.950 62.300 0.081 0.000 0.889 51 V CB 1.281 33.156 31.823 0.085 0.000 0.985 51 V HN 0.752 nan 8.190 nan 0.000 0.459 52 S N 5.800 121.531 115.700 0.051 0.000 2.368 52 S HA -0.160 4.310 4.470 -0.000 0.000 0.226 52 S C -0.237 174.374 174.600 0.017 0.000 1.044 52 S CA 2.150 60.370 58.200 0.033 0.000 1.062 52 S CB -1.134 62.079 63.200 0.021 0.000 0.931 52 S HN 0.786 nan 8.310 nan 0.000 0.440 53 P HA -0.206 nan 4.420 nan 0.000 0.229 53 P C 1.032 178.309 177.300 -0.040 0.000 1.152 53 P CA 1.975 65.073 63.100 -0.003 0.000 0.915 53 P CB 0.048 31.756 31.700 0.013 0.000 0.784 54 K N -5.966 114.396 120.400 -0.063 0.000 2.648 54 K HA 0.130 4.450 4.320 -0.000 0.000 0.194 54 K C 0.167 176.577 176.600 -0.318 0.000 1.721 54 K CA 0.049 56.211 56.287 -0.208 0.000 1.183 54 K CB 0.584 32.905 32.500 -0.299 0.000 1.618 54 K HN -0.016 nan 8.250 nan 0.000 0.595 55 Y N 2.302 122.608 120.300 0.010 0.000 2.781 55 Y HA 0.167 4.717 4.550 -0.000 0.000 0.326 55 Y C -1.912 173.996 175.900 0.014 0.000 1.019 55 Y CA -2.318 55.790 58.100 0.015 0.000 1.372 55 Y CB 0.070 38.539 38.460 0.016 0.000 1.260 55 Y HN 0.033 nan 8.280 nan 0.000 0.546 56 P HA -0.292 nan 4.420 nan 0.000 0.212 56 P C 0.723 178.072 177.300 0.081 0.000 1.128 56 P CA 1.766 64.909 63.100 0.071 0.000 0.961 56 P CB 0.600 32.322 31.700 0.036 0.000 0.782 57 Q N -1.748 118.101 119.800 0.081 0.000 2.394 57 Q HA 0.372 4.712 4.340 -0.000 0.000 0.166 57 Q C 1.558 177.617 176.000 0.099 0.000 1.037 57 Q CA -0.018 55.829 55.803 0.075 0.000 1.023 57 Q CB 0.016 28.788 28.738 0.057 0.000 2.067 57 Q HN 0.211 nan 8.270 nan 0.000 0.502 58 G N 0.264 109.115 108.800 0.084 0.000 2.684 58 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.358 58 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.358 58 G C 0.379 175.339 174.900 0.099 0.000 1.164 58 G CA 0.596 45.753 45.100 0.095 0.000 0.935 58 G HN 1.571 nan 8.290 nan 0.000 0.574 59 G N -2.271 106.594 108.800 0.109 0.000 3.405 59 G HA2 0.372 4.332 3.960 -0.000 0.000 0.676 59 G HA3 0.372 4.332 3.960 -0.000 0.000 0.676 59 G C -0.199 174.766 174.900 0.108 0.000 1.039 59 G CA 0.352 45.463 45.100 0.018 0.000 0.855 59 G HN 2.291 nan 8.290 nan 0.000 0.443 60 F N 2.179 122.044 119.950 -0.142 0.000 3.538 60 F HA 0.143 4.670 4.527 0.000 0.000 0.451 60 F C -0.618 175.140 175.800 -0.069 0.000 0.820 60 F CA -0.566 57.375 58.000 -0.099 0.000 1.693 60 F CB -0.730 38.239 39.000 -0.052 0.000 2.104 60 F HN 0.795 nan 8.300 nan 0.000 0.802 61 I N 2.712 123.397 120.570 0.192 0.000 2.753 61 I HA 0.396 4.566 4.170 -0.000 0.000 0.291 61 I C -1.704 174.463 176.117 0.084 0.000 1.425 61 I CA -0.128 61.243 61.300 0.117 0.000 1.039 61 I CB 1.740 39.800 38.000 0.099 0.000 1.349 61 I HN 0.321 nan 8.210 nan 0.000 0.430 62 E N 6.357 126.604 120.200 0.079 0.000 2.433 62 E HA 0.476 4.826 4.350 -0.000 0.000 0.273 62 E C -1.397 175.235 176.600 0.052 0.000 0.950 62 E CA -0.465 55.973 56.400 0.064 0.000 0.796 62 E CB 2.625 32.361 29.700 0.059 0.000 1.330 62 E HN 0.697 nan 8.360 nan 0.000 0.455 63 K N 0.673 121.099 120.400 0.042 0.000 3.862 63 K HA 0.420 4.740 4.320 -0.000 0.000 0.243 63 K C -0.222 176.381 176.600 0.006 0.000 1.020 63 K CA -0.514 55.789 56.287 0.028 0.000 1.799 63 K CB -0.116 32.402 32.500 0.030 0.000 2.987 63 K HN 0.198 nan 8.250 nan 0.000 0.818 64 E N 0.297 120.492 120.200 -0.009 0.000 2.283 64 E HA 0.458 4.808 4.350 -0.000 0.000 0.271 64 E C -0.872 175.701 176.600 -0.046 0.000 1.031 64 E CA -0.702 55.675 56.400 -0.040 0.000 0.868 64 E CB 1.678 31.353 29.700 -0.042 0.000 1.094 64 E HN 0.587 nan 8.360 nan 0.000 0.401 65 A N 2.500 125.271 122.820 -0.081 0.000 2.261 65 A HA 0.521 4.841 4.320 -0.000 0.000 0.323 65 A C -1.820 175.725 177.584 -0.064 0.000 1.107 65 A CA -1.195 50.801 52.037 -0.068 0.000 0.883 65 A CB 0.173 19.118 19.000 -0.091 0.000 1.251 65 A HN 0.503 nan 8.150 nan 0.000 0.502 66 P HA 0.106 nan 4.420 nan 0.000 0.212 66 P C -0.374 176.902 177.300 -0.041 0.000 1.179 66 P CA 0.599 63.677 63.100 -0.036 0.000 0.898 66 P CB -0.015 31.675 31.700 -0.017 0.000 0.775 67 L N -1.190 120.021 121.223 -0.020 0.000 2.626 67 L HA -0.147 4.193 4.340 -0.000 0.000 0.571 67 L C -0.291 176.607 176.870 0.046 0.000 1.001 67 L CA 0.114 54.957 54.840 0.006 0.000 1.280 67 L CB -2.008 40.025 42.059 -0.043 0.000 1.779 67 L HN 0.340 nan 8.230 nan 0.000 0.887 68 H N 4.946 124.025 119.070 0.015 0.000 3.173 68 H HA 0.109 4.665 4.556 -0.000 0.000 0.311 68 H C 1.373 176.709 175.328 0.012 0.000 0.972 68 H CA 1.133 57.212 56.048 0.053 0.000 1.384 68 H CB 1.062 30.878 29.762 0.090 0.000 1.349 68 H HN 0.868 nan 8.280 nan 0.000 0.582 69 A N 3.929 126.669 122.820 -0.133 0.000 1.940 69 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 69 A C 2.609 180.251 177.584 0.098 0.000 1.176 69 A CA 1.829 53.745 52.037 -0.202 0.000 0.631 69 A CB -0.651 17.852 19.000 -0.828 0.000 0.814 69 A HN 0.719 nan 8.150 nan 0.000 0.446 70 S N -0.675 115.351 115.700 0.542 0.000 2.469 70 S HA -0.128 4.342 4.470 -0.000 0.000 0.238 70 S C 1.832 176.536 174.600 0.174 0.000 0.998 70 S CA 1.336 59.753 58.200 0.362 0.000 0.957 70 S CB -0.312 63.095 63.200 0.345 0.000 0.764 70 S HN 0.519 nan 8.310 nan 0.000 0.514 71 K N 1.182 121.687 120.400 0.174 0.000 2.148 71 K HA 0.042 4.362 4.320 -0.000 0.000 0.204 71 K C 1.150 177.779 176.600 0.049 0.000 1.050 71 K CA 0.788 57.126 56.287 0.085 0.000 0.942 71 K CB -0.827 31.727 32.500 0.090 0.000 0.724 71 K HN 0.542 nan 8.250 nan 0.000 0.446 72 V N -0.285 119.645 119.914 0.027 0.000 2.617 72 V HA 0.495 4.615 4.120 -0.000 0.000 0.298 72 V C -0.365 175.723 176.094 -0.010 0.000 1.048 72 V CA -1.025 61.273 62.300 -0.003 0.000 0.964 72 V CB 1.515 33.318 31.823 -0.034 0.000 1.004 72 V HN 0.073 nan 8.190 nan 0.000 0.466 73 R N 3.759 124.255 120.500 -0.008 0.000 2.575 73 R HA 0.535 4.875 4.340 -0.000 0.000 0.293 73 R C -2.893 173.399 176.300 -0.014 0.000 0.983 73 R CA -1.883 54.213 56.100 -0.008 0.000 0.887 73 R CB 2.558 32.861 30.300 0.005 0.000 1.184 73 R HN 0.609 nan 8.270 nan 0.000 0.445 74 P HA 0.125 nan 4.420 nan 0.000 0.269 74 P C -0.630 176.664 177.300 -0.010 0.000 1.215 74 P CA 0.025 63.113 63.100 -0.020 0.000 0.780 74 P CB 1.326 33.012 31.700 -0.023 0.000 0.898 75 I N 0.809 121.374 120.570 -0.009 0.000 2.827 75 I HA 0.552 4.722 4.170 -0.000 0.000 0.298 75 I C -1.834 174.281 176.117 -0.004 0.000 1.235 75 I CA -0.737 60.560 61.300 -0.004 0.000 1.021 75 I CB 2.102 40.100 38.000 -0.002 0.000 1.259 75 I HN 0.472 nan 8.210 nan 0.000 0.427 76 C N 6.560 125.859 119.300 -0.002 0.000 3.181 76 C HA 0.487 4.947 4.460 -0.000 0.000 0.362 76 C C -2.514 172.476 174.990 -0.001 0.000 1.125 76 C CA -0.370 58.647 59.018 -0.002 0.000 1.265 76 C CB 1.816 29.555 27.740 -0.002 0.000 1.632 76 C HN 0.803 nan 8.230 nan 0.000 0.525 77 P HA -0.122 nan 4.420 nan 0.000 0.015 77 P C 0.068 177.368 177.300 0.000 0.000 0.556 77 P CA 2.169 65.269 63.100 -0.000 0.000 1.034 77 P CB -0.614 31.086 31.700 -0.001 0.000 1.906 78 A N -2.953 119.867 122.820 0.000 0.000 3.564 78 A HA 0.219 4.539 4.320 -0.000 0.000 0.067 78 A C 0.091 177.676 177.584 0.002 0.000 1.306 78 A CA 0.185 52.223 52.037 0.001 0.000 1.272 78 A CB -0.739 18.262 19.000 0.001 0.000 0.999 78 A HN 0.411 nan 8.150 nan 0.000 0.464 79 C N -1.534 117.768 119.300 0.002 0.000 3.798 79 C HA 0.747 5.207 4.460 -0.000 0.000 0.303 79 C C 2.372 177.364 174.990 0.003 0.000 3.510 79 C CA 1.099 60.119 59.018 0.003 0.000 1.778 79 C CB 0.530 28.272 27.740 0.004 0.000 3.915 79 C HN 1.931 nan 8.230 nan 0.000 0.510 80 G N -0.113 108.689 108.800 0.004 0.000 2.866 80 G HA2 0.069 4.029 3.960 -0.000 0.000 0.207 80 G HA3 0.069 4.029 3.960 -0.000 0.000 0.207 80 G C 0.107 175.010 174.900 0.005 0.000 1.402 80 G CA 1.247 46.350 45.100 0.004 0.000 0.830 80 G HN 1.236 nan 8.290 nan 0.000 0.644 81 K N -0.767 119.637 120.400 0.007 0.000 6.900 81 K HA -0.123 4.197 4.320 -0.000 0.000 0.714 81 K C -2.506 174.099 176.600 0.009 0.000 2.527 81 K CA 0.033 56.325 56.287 0.007 0.000 1.868 81 K CB -0.646 31.857 32.500 0.006 0.000 2.325 81 K HN 0.218 nan 8.250 nan 0.000 0.231 82 P HA -0.038 nan 4.420 nan 0.000 0.273 82 P C -0.580 176.728 177.300 0.013 0.000 1.252 82 P CA 0.034 63.143 63.100 0.015 0.000 0.809 82 P CB 0.397 32.107 31.700 0.017 0.000 1.017 83 T N -2.263 112.301 114.554 0.016 0.000 2.876 83 T HA 0.618 4.968 4.350 -0.000 0.000 0.289 83 T C -0.390 174.320 174.700 0.017 0.000 1.014 83 T CA -0.943 61.165 62.100 0.014 0.000 0.986 83 T CB 1.377 70.252 68.868 0.012 0.000 1.021 83 T HN 0.183 nan 8.240 nan 0.000 0.458 84 R N 1.263 121.773 120.500 0.015 0.000 2.875 84 R HA 0.840 5.180 4.340 -0.000 0.000 0.251 84 R C -1.110 175.201 176.300 0.018 0.000 1.123 84 R CA -1.083 55.027 56.100 0.017 0.000 1.064 84 R CB 2.131 32.440 30.300 0.015 0.000 1.205 84 R HN 0.550 nan 8.270 nan 0.000 0.503 85 V N 1.238 121.164 119.914 0.020 0.000 2.638 85 V HA 0.447 4.567 4.120 -0.000 0.000 0.306 85 V C -0.505 175.603 176.094 0.024 0.000 1.052 85 V CA -0.869 61.444 62.300 0.022 0.000 0.885 85 V CB 1.786 33.623 31.823 0.023 0.000 0.999 85 V HN 0.634 nan 8.190 nan 0.000 0.424 86 R N 3.079 123.594 120.500 0.026 0.000 2.589 86 R HA 0.431 4.771 4.340 -0.000 0.000 0.293 86 R C 1.274 177.599 176.300 0.041 0.000 0.963 86 R CA -0.684 55.435 56.100 0.031 0.000 0.905 86 R CB 1.703 32.019 30.300 0.027 0.000 1.144 86 R HN 0.840 nan 8.270 nan 0.000 0.459 87 K N 2.039 122.471 120.400 0.053 0.000 2.063 87 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 87 K C 0.260 176.910 176.600 0.083 0.000 1.048 87 K CA 1.514 57.840 56.287 0.065 0.000 0.928 87 K CB -0.086 32.463 32.500 0.081 0.000 0.713 87 K HN 0.628 nan 8.250 nan 0.000 0.442 88 K N -2.370 118.091 120.400 0.102 0.000 3.553 88 K HA -0.210 4.110 4.320 -0.000 0.000 0.303 88 K C -0.252 176.486 176.600 0.230 0.000 1.327 88 K CA 0.882 57.239 56.287 0.116 0.000 0.983 88 K CB -1.755 30.792 32.500 0.078 0.000 1.275 88 K HN 0.395 nan 8.250 nan 0.000 0.453 89 F N -1.834 118.118 119.950 0.003 0.000 2.884 89 F HA -0.329 4.198 4.527 -0.000 0.000 0.294 89 F C 0.601 176.403 175.800 0.003 0.000 0.723 89 F CA 1.886 59.888 58.000 0.003 0.000 1.294 89 F CB -1.239 37.763 39.000 0.003 0.000 1.551 89 F HN 0.278 nan 8.300 nan 0.000 0.363 90 L N -5.598 115.661 121.223 0.059 0.000 1.309 90 L HA 0.197 4.537 4.340 -0.000 0.000 0.043 90 L C 1.230 178.108 176.870 0.014 0.000 1.618 90 L CA -0.383 54.456 54.840 -0.002 0.000 1.058 90 L CB -0.558 41.509 42.059 0.013 0.000 2.052 90 L HN -0.239 nan 8.230 nan 0.000 0.418 91 E N 1.956 122.175 120.200 0.032 0.000 4.191 91 E HA 0.224 4.574 4.350 -0.000 0.000 0.576 91 E C -0.421 176.196 176.600 0.028 0.000 0.354 91 E CA 0.369 56.784 56.400 0.026 0.000 3.711 91 E CB -0.213 29.504 29.700 0.028 0.000 2.371 91 E HN 0.454 nan 8.360 nan 0.000 0.331 92 N N -0.803 117.914 118.700 0.028 0.000 2.839 92 N HA 0.307 5.047 4.740 -0.000 0.000 0.258 92 N C -1.450 174.076 175.510 0.025 0.000 1.150 92 N CA 0.032 53.098 53.050 0.028 0.000 0.957 92 N CB 1.320 39.820 38.487 0.022 0.000 1.560 92 N HN 0.413 nan 8.380 nan 0.000 0.588 93 G N 1.432 110.248 108.800 0.027 0.000 2.605 93 G HA2 0.621 4.581 3.960 -0.000 0.000 0.296 93 G HA3 0.621 4.581 3.960 -0.000 0.000 0.296 93 G C -1.357 173.555 174.900 0.020 0.000 1.304 93 G CA -0.900 44.213 45.100 0.022 0.000 0.941 93 G HN 0.582 nan 8.290 nan 0.000 0.475 94 K N 0.800 121.209 120.400 0.016 0.000 2.274 94 K HA 0.625 4.945 4.320 -0.000 0.000 0.262 94 K C -0.744 175.863 176.600 0.011 0.000 0.961 94 K CA -0.841 55.455 56.287 0.015 0.000 0.833 94 K CB 2.497 35.006 32.500 0.014 0.000 1.102 94 K HN 0.241 nan 8.250 nan 0.000 0.436 95 K N 3.424 123.831 120.400 0.011 0.000 2.203 95 K HA 0.389 4.709 4.320 -0.000 0.000 0.251 95 K C 0.192 176.796 176.600 0.007 0.000 0.944 95 K CA -0.867 55.425 56.287 0.008 0.000 0.829 95 K CB 1.579 34.083 32.500 0.008 0.000 1.125 95 K HN 0.529 nan 8.250 nan 0.000 0.430 96 I N 0.945 121.518 120.570 0.005 0.000 3.576 96 I HA -0.036 4.134 4.170 -0.000 0.000 0.231 96 I C 0.704 176.824 176.117 0.006 0.000 1.331 96 I CA -0.083 61.220 61.300 0.005 0.000 1.063 96 I CB 0.033 38.035 38.000 0.003 0.000 1.517 96 I HN 0.303 nan 8.210 nan 0.000 0.817 97 R N 1.277 121.780 120.500 0.006 0.000 2.198 97 R HA 0.380 4.720 4.340 -0.000 0.000 0.339 97 R C -0.786 175.516 176.300 0.005 0.000 1.020 97 R CA -0.411 55.693 56.100 0.006 0.000 0.864 97 R CB 0.025 30.329 30.300 0.008 0.000 1.105 97 R HN 0.453 nan 8.270 nan 0.000 0.463 98 V N 4.437 124.353 119.914 0.004 0.000 5.961 98 V HA -0.353 3.767 4.120 -0.000 0.000 0.311 98 V C 0.252 176.346 176.094 0.001 0.000 0.552 98 V CA 1.416 63.718 62.300 0.002 0.000 0.641 98 V CB -2.076 29.748 31.823 0.002 0.000 0.286 98 V HN 0.960 nan 8.190 nan 0.000 0.939 99 C N -1.501 117.800 119.300 0.001 0.000 4.811 99 C HA 0.591 5.051 4.460 -0.000 0.000 0.521 99 C C 1.208 176.198 174.990 -0.000 0.000 1.226 99 C CA 0.268 59.287 59.018 0.000 0.000 2.495 99 C CB 0.053 27.794 27.740 0.001 0.000 3.413 99 C HN 2.430 nan 8.230 nan 0.000 0.465 100 A N 1.447 124.268 122.820 0.001 0.000 3.938 100 A HA 0.175 4.495 4.320 -0.000 0.000 0.617 100 A C 0.117 177.702 177.584 0.001 0.000 0.745 100 A CA 1.453 53.491 52.037 0.001 0.000 0.311 100 A CB -1.376 17.623 19.000 -0.002 0.000 3.551 100 A HN 0.902 nan 8.150 nan 0.000 0.519 101 K N 0.000 120.401 120.400 0.002 0.000 2.780 101 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 101 K CA 0.000 56.288 56.287 0.002 0.000 0.838 101 K CB 0.000 32.500 32.500 0.000 0.000 1.064 101 K HN 0.000 nan 8.250 nan 0.000 0.543