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_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNLDFVGGA 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 I N 2.404 122.978 120.570 0.007 0.000 3.555 2 I HA 0.240 4.410 4.170 -0.000 0.000 0.343 2 I C 1.291 177.413 176.117 0.008 0.000 1.426 2 I CA 0.130 61.434 61.300 0.007 0.000 1.157 2 I CB -0.648 37.356 38.000 0.007 0.000 1.526 2 I HN 0.666 nan 8.210 nan 0.000 0.461 3 R N 1.813 122.318 120.500 0.009 0.000 2.285 3 R HA -0.086 4.254 4.340 -0.000 0.000 0.213 3 R C 0.669 176.974 176.300 0.010 0.000 1.068 3 R CA 0.382 56.488 56.100 0.010 0.000 1.004 3 R CB 0.142 30.448 30.300 0.010 0.000 0.873 3 R HN 0.397 nan 8.270 nan 0.000 0.467 4 E N 1.476 121.681 120.200 0.008 0.000 2.341 4 E HA -0.102 4.248 4.350 -0.000 0.000 0.256 4 E C 0.033 176.638 176.600 0.008 0.000 1.125 4 E CA 0.482 56.887 56.400 0.008 0.000 0.939 4 E CB 0.268 29.972 29.700 0.006 0.000 0.991 4 E HN 0.424 nan 8.360 nan 0.000 0.458 5 E N 3.171 123.377 120.200 0.009 0.000 0.924 5 E HA -0.064 4.286 4.350 -0.000 0.000 0.133 5 E C -0.015 176.592 176.600 0.011 0.000 2.473 5 E CA -0.460 55.946 56.400 0.010 0.000 1.483 5 E CB -0.151 29.556 29.700 0.011 0.000 0.662 5 E HN 0.414 nan 8.360 nan 0.000 0.900 6 R N 0.464 120.971 120.500 0.013 0.000 2.548 6 R HA 0.381 4.721 4.340 -0.000 0.000 0.449 6 R C 0.786 177.096 176.300 0.017 0.000 0.928 6 R CA -0.271 55.838 56.100 0.014 0.000 1.107 6 R CB -0.134 30.175 30.300 0.015 0.000 1.557 6 R HN 0.166 nan 8.270 nan 0.000 0.584 7 L N 1.830 123.063 121.223 0.017 0.000 2.456 7 L HA -0.132 4.208 4.340 -0.000 0.000 0.225 7 L C 1.815 178.699 176.870 0.024 0.000 1.142 7 L CA 1.559 56.412 54.840 0.022 0.000 0.796 7 L CB -0.410 41.662 42.059 0.021 0.000 0.920 7 L HN 0.478 nan 8.230 nan 0.000 0.446 8 L N -1.456 119.778 121.223 0.019 0.000 1.956 8 L HA -0.225 4.114 4.340 -0.000 0.000 0.216 8 L C 1.010 177.893 176.870 0.021 0.000 1.073 8 L CA 1.618 56.468 54.840 0.017 0.000 0.762 8 L CB -0.761 41.306 42.059 0.013 0.000 0.889 8 L HN 0.130 nan 8.230 nan 0.000 0.433 9 K N 0.001 120.415 120.400 0.023 0.000 3.146 9 K HA 0.266 4.586 4.320 -0.000 0.000 0.168 9 K C 0.631 177.247 176.600 0.028 0.000 1.075 9 K CA -0.119 56.184 56.287 0.027 0.000 0.843 9 K CB 1.412 33.925 32.500 0.022 0.000 1.002 9 K HN 0.120 nan 8.250 nan 0.000 0.597 10 V N -1.310 118.622 119.914 0.031 0.000 2.649 10 V HA 0.040 4.160 4.120 -0.000 0.000 0.248 10 V C 0.785 176.894 176.094 0.023 0.000 1.054 10 V CA 0.155 62.470 62.300 0.025 0.000 1.073 10 V CB -0.823 31.013 31.823 0.022 0.000 0.699 10 V HN 0.356 nan 8.190 nan 0.000 0.463 11 L N 0.818 122.064 121.223 0.039 0.000 2.334 11 L HA 0.913 5.253 4.340 -0.000 0.000 0.270 11 L C -0.409 176.493 176.870 0.053 0.000 1.018 11 L CA -0.911 53.954 54.840 0.041 0.000 0.811 11 L CB 1.688 43.790 42.059 0.073 0.000 1.271 11 L HN 0.549 nan 8.230 nan 0.000 0.443 12 R N 2.253 122.776 120.500 0.039 0.000 3.197 12 R HA 0.644 4.984 4.340 -0.000 0.000 0.261 12 R C -1.055 175.249 176.300 0.008 0.000 1.015 12 R CA -0.480 55.643 56.100 0.038 0.000 0.949 12 R CB 0.035 30.349 30.300 0.024 0.000 1.256 12 R HN 2.191 nan 8.270 nan 0.000 0.514 13 A N 1.227 124.059 122.820 0.020 0.000 2.434 13 A HA -0.100 4.220 4.320 -0.000 0.000 0.685 13 A C -2.531 175.040 177.584 -0.021 0.000 0.145 13 A CA 0.327 52.362 52.037 -0.004 0.000 0.062 13 A CB -0.987 17.992 19.000 -0.035 0.000 3.970 13 A HN 0.676 nan 8.150 nan 0.000 0.548 14 P HA 0.353 nan 4.420 nan 0.000 0.320 14 P C 1.144 178.454 177.300 0.017 0.000 1.421 14 P CA 0.934 64.029 63.100 -0.008 0.000 0.868 14 P CB 0.327 32.036 31.700 0.016 0.000 2.140 15 H N -3.367 115.624 119.070 -0.132 0.000 2.322 15 H HA 0.010 4.566 4.556 -0.000 0.000 0.154 15 H C -0.008 175.248 175.328 -0.120 0.000 0.927 15 H CA 0.262 56.209 56.048 -0.168 0.000 0.678 15 H CB 0.624 30.262 29.762 -0.206 0.000 0.658 15 H HN -0.059 nan 8.280 nan 0.000 0.433 16 V N 3.165 123.068 119.914 -0.020 0.000 5.257 16 V HA -0.273 3.847 4.120 -0.000 0.000 0.265 16 V C 0.172 176.196 176.094 -0.117 0.000 0.646 16 V CA 1.486 63.752 62.300 -0.057 0.000 0.650 16 V CB -1.394 30.398 31.823 -0.052 0.000 0.424 16 V HN 0.488 nan 8.190 nan 0.000 0.862 17 S N 0.318 115.933 115.700 -0.142 0.000 2.646 17 S HA 0.418 4.888 4.470 -0.000 0.000 0.273 17 S C 1.039 175.599 174.600 -0.067 0.000 1.168 17 S CA 0.391 58.483 58.200 -0.179 0.000 1.013 17 S CB 1.704 64.763 63.200 -0.235 0.000 1.098 17 S HN 0.822 nan 8.310 nan 0.000 0.544 18 E N 0.598 120.771 120.200 -0.045 0.000 2.150 18 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 18 E C 1.576 178.183 176.600 0.013 0.000 0.985 18 E CA 1.323 57.716 56.400 -0.012 0.000 0.814 18 E CB -0.042 29.657 29.700 -0.001 0.000 0.752 18 E HN 0.413 nan 8.360 nan 0.000 0.466 19 K N 0.663 121.083 120.400 0.033 0.000 2.211 19 K HA -0.015 4.305 4.320 -0.000 0.000 0.204 19 K C 0.639 177.268 176.600 0.049 0.000 1.047 19 K CA 0.826 57.153 56.287 0.067 0.000 0.935 19 K CB -0.670 31.898 32.500 0.114 0.000 0.728 19 K HN 0.220 nan 8.250 nan 0.000 0.452 20 A N 1.080 123.915 122.820 0.025 0.000 2.540 20 A HA 0.145 4.465 4.320 -0.000 0.000 0.239 20 A C 1.015 178.605 177.584 0.011 0.000 1.061 20 A CA 0.706 52.751 52.037 0.012 0.000 0.758 20 A CB 0.106 19.104 19.000 -0.004 0.000 0.991 20 A HN 0.329 nan 8.150 nan 0.000 0.502 21 S N 0.287 115.993 115.700 0.011 0.000 2.378 21 S HA -0.225 4.245 4.470 -0.000 0.000 0.240 21 S C 1.478 176.085 174.600 0.013 0.000 1.229 21 S CA 2.333 60.538 58.200 0.008 0.000 1.607 21 S CB -1.577 61.624 63.200 0.002 0.000 2.074 21 S HN 1.079 nan 8.310 nan 0.000 0.620 22 T N 0.314 114.880 114.554 0.019 0.000 3.054 22 T HA 0.357 4.707 4.350 -0.000 0.000 0.259 22 T C 1.326 176.043 174.700 0.029 0.000 1.092 22 T CA 0.898 63.011 62.100 0.022 0.000 1.121 22 T CB 0.011 68.893 68.868 0.025 0.000 0.912 22 T HN 0.653 nan 8.240 nan 0.000 0.489 23 A N 0.898 123.742 122.820 0.041 0.000 2.579 23 A HA 0.553 4.873 4.320 -0.000 0.000 0.273 23 A C 0.269 177.875 177.584 0.037 0.000 1.363 23 A CA -0.229 51.839 52.037 0.052 0.000 0.953 23 A CB -0.649 18.410 19.000 0.099 0.000 1.034 23 A HN 0.291 nan 8.150 nan 0.000 0.536 24 M N 0.575 120.188 119.600 0.022 0.000 2.027 24 M HA 0.363 4.843 4.480 -0.000 0.000 0.329 24 M C 0.268 176.574 176.300 0.009 0.000 0.971 24 M CA -0.076 55.233 55.300 0.015 0.000 0.933 24 M CB 1.326 33.933 32.600 0.011 0.000 1.392 24 M HN 0.430 nan 8.290 nan 0.000 0.394 25 E N 2.344 122.548 120.200 0.007 0.000 3.686 25 E HA 0.242 4.592 4.350 -0.000 0.000 0.357 25 E C 1.117 177.719 176.600 0.003 0.000 0.562 25 E CA 0.609 57.011 56.400 0.004 0.000 2.008 25 E CB 0.218 29.918 29.700 0.001 0.000 2.161 25 E HN 0.418 nan 8.360 nan 0.000 0.464 26 K N -0.353 120.047 120.400 0.001 0.000 2.211 26 K HA -0.005 4.315 4.320 -0.000 0.000 0.204 26 K C 0.284 176.885 176.600 0.001 0.000 1.047 26 K CA 1.320 57.608 56.287 0.000 0.000 0.935 26 K CB -0.146 32.353 32.500 -0.001 0.000 0.728 26 K HN 0.028 nan 8.250 nan 0.000 0.452 27 S N 0.204 115.905 115.700 0.002 0.000 2.720 27 S HA 0.297 4.767 4.470 -0.000 0.000 0.278 27 S C -1.411 173.191 174.600 0.004 0.000 1.172 27 S CA -1.028 57.173 58.200 0.002 0.000 1.019 27 S CB 0.295 63.495 63.200 -0.001 0.000 1.049 27 S HN 0.436 nan 8.310 nan 0.000 0.483 28 N N 2.373 121.075 118.700 0.002 0.000 2.441 28 N HA 0.207 4.947 4.740 -0.000 0.000 0.251 28 N C 0.815 176.323 175.510 -0.004 0.000 1.242 28 N CA 0.316 53.366 53.050 0.001 0.000 0.898 28 N CB 0.740 39.224 38.487 -0.004 0.000 1.100 28 N HN 0.762 nan 8.380 nan 0.000 0.443 29 T N -1.017 113.538 114.554 0.001 0.000 2.548 29 T HA 0.713 5.063 4.350 -0.000 0.000 0.214 29 T C -0.248 174.426 174.700 -0.043 0.000 0.873 29 T CA -0.379 61.721 62.100 -0.000 0.000 1.180 29 T CB 0.802 69.710 68.868 0.067 0.000 1.960 29 T HN 0.378 nan 8.240 nan 0.000 0.505 30 I N -2.019 118.519 120.570 -0.054 0.000 3.289 30 I HA 0.503 4.673 4.170 -0.000 0.000 0.319 30 I C -0.484 175.511 176.117 -0.203 0.000 1.340 30 I CA -0.646 60.576 61.300 -0.129 0.000 0.903 30 I CB 1.737 39.619 38.000 -0.196 0.000 1.291 30 I HN 0.566 nan 8.210 nan 0.000 0.496 31 V N -0.574 119.186 119.914 -0.256 0.000 3.914 31 V HA 0.519 4.639 4.120 -0.000 0.000 0.187 31 V C -0.735 175.144 176.094 -0.357 0.000 1.258 31 V CA -0.450 61.606 62.300 -0.407 0.000 1.298 31 V CB -0.545 31.029 31.823 -0.415 0.000 1.453 31 V HN 0.601 nan 8.190 nan 0.000 0.553 32 L N 1.097 122.156 121.223 -0.273 0.000 0.917 32 L HA -0.165 4.175 4.340 -0.000 0.000 0.366 32 L C 0.542 177.256 176.870 -0.259 0.000 1.004 32 L CA 0.812 55.530 54.840 -0.204 0.000 1.219 32 L CB -0.664 41.301 42.059 -0.157 0.000 0.252 32 L HN 0.565 nan 8.230 nan 0.000 0.192 33 K N 2.252 122.526 120.400 -0.211 0.000 2.790 33 K HA 0.257 4.577 4.320 -0.000 0.000 0.229 33 K C 0.083 176.608 176.600 -0.126 0.000 1.040 33 K CA -0.284 55.857 56.287 -0.243 0.000 1.211 33 K CB 0.040 32.398 32.500 -0.237 0.000 1.002 33 K HN 0.435 nan 8.250 nan 0.000 0.479 34 V N 2.159 122.010 119.914 -0.104 0.000 2.988 34 V HA -0.251 3.869 4.120 -0.000 0.000 0.272 34 V C 0.861 176.951 176.094 -0.007 0.000 1.539 34 V CA 0.604 62.876 62.300 -0.046 0.000 1.508 34 V CB -0.374 31.419 31.823 -0.051 0.000 0.887 34 V HN 0.518 nan 8.190 nan 0.000 0.522 35 A N 5.419 128.247 122.820 0.014 0.000 2.520 35 A HA 0.110 4.430 4.320 -0.000 0.000 0.235 35 A C 1.545 179.154 177.584 0.041 0.000 1.065 35 A CA 0.222 52.280 52.037 0.035 0.000 0.764 35 A CB 0.038 19.056 19.000 0.031 0.000 1.002 35 A HN 0.936 nan 8.150 nan 0.000 0.502 36 K N 0.577 121.013 120.400 0.059 0.000 2.173 36 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 36 K C -0.281 176.342 176.600 0.040 0.000 1.046 36 K CA 2.016 58.339 56.287 0.058 0.000 0.929 36 K CB -0.183 32.352 32.500 0.057 0.000 0.720 36 K HN 0.910 nan 8.250 nan 0.000 0.453 37 D N -1.548 118.871 120.400 0.032 0.000 2.400 37 D HA 0.283 4.922 4.640 -0.000 0.000 0.272 37 D C -0.278 176.034 176.300 0.020 0.000 1.220 37 D CA -0.355 53.660 54.000 0.024 0.000 0.897 37 D CB 1.091 41.904 40.800 0.022 0.000 1.134 37 D HN -0.001 nan 8.370 nan 0.000 0.507 38 A N 1.703 124.534 122.820 0.017 0.000 2.456 38 A HA 0.470 4.790 4.320 -0.000 0.000 0.237 38 A C 0.939 178.530 177.584 0.012 0.000 1.217 38 A CA 0.648 52.694 52.037 0.014 0.000 0.962 38 A CB -0.348 18.659 19.000 0.011 0.000 1.079 38 A HN 1.080 nan 8.150 nan 0.000 0.536 39 T N -1.670 112.892 114.554 0.012 0.000 0.541 39 T HA -0.282 4.068 4.350 -0.000 0.000 0.774 39 T C 0.620 175.325 174.700 0.009 0.000 0.992 39 T CA 1.598 63.705 62.100 0.011 0.000 4.077 39 T CB -0.841 68.033 68.868 0.010 0.000 2.303 39 T HN 0.425 nan 8.240 nan 0.000 0.398 40 K N 0.493 120.898 120.400 0.008 0.000 2.121 40 K HA 0.453 4.773 4.320 -0.000 0.000 0.203 40 K C 2.993 179.596 176.600 0.004 0.000 1.041 40 K CA 0.788 57.079 56.287 0.006 0.000 0.969 40 K CB -0.641 31.864 32.500 0.007 0.000 0.799 40 K HN 0.688 nan 8.250 nan 0.000 0.456 41 A N 2.064 124.887 122.820 0.005 0.000 1.873 41 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 41 A C 1.955 179.543 177.584 0.007 0.000 1.193 41 A CA 1.923 53.964 52.037 0.006 0.000 0.629 41 A CB -0.650 18.354 19.000 0.006 0.000 0.826 41 A HN 0.323 nan 8.150 nan 0.000 0.447 42 E N -0.734 119.471 120.200 0.008 0.000 2.118 42 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 42 E C 1.911 178.517 176.600 0.011 0.000 0.992 42 E CA 1.092 57.498 56.400 0.011 0.000 0.804 42 E CB -0.198 29.509 29.700 0.012 0.000 0.741 42 E HN 0.547 nan 8.360 nan 0.000 0.458 43 I N 1.242 121.815 120.570 0.005 0.000 2.202 43 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 43 I C 2.391 178.504 176.117 -0.005 0.000 1.091 43 I CA 1.357 62.656 61.300 -0.003 0.000 1.368 43 I CB -0.864 37.129 38.000 -0.013 0.000 1.058 43 I HN 0.066 nan 8.210 nan 0.000 0.410 44 K N 0.998 121.396 120.400 -0.004 0.000 2.074 44 K HA -0.203 4.117 4.320 -0.000 0.000 0.209 44 K C 2.091 178.694 176.600 0.005 0.000 1.048 44 K CA 1.937 58.221 56.287 -0.004 0.000 0.926 44 K CB -0.038 32.462 32.500 -0.001 0.000 0.713 44 K HN 0.286 nan 8.250 nan 0.000 0.444 45 A N 0.498 123.325 122.820 0.012 0.000 1.970 45 A HA 0.061 4.381 4.320 -0.000 0.000 0.216 45 A C 2.252 179.856 177.584 0.034 0.000 1.170 45 A CA 1.336 53.385 52.037 0.021 0.000 0.645 45 A CB -0.617 18.394 19.000 0.018 0.000 0.816 45 A HN 0.455 nan 8.150 nan 0.000 0.447 46 A N 0.018 122.860 122.820 0.036 0.000 1.873 46 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 46 A C 2.014 179.660 177.584 0.103 0.000 1.193 46 A CA 2.133 54.206 52.037 0.061 0.000 0.629 46 A CB -1.146 17.886 19.000 0.054 0.000 0.826 46 A HN 0.688 nan 8.150 nan 0.000 0.447 47 V N 0.534 120.494 119.914 0.076 0.000 3.444 47 V HA -0.170 3.950 4.120 -0.000 0.000 0.271 47 V C 2.329 178.489 176.094 0.111 0.000 1.188 47 V CA 1.829 64.191 62.300 0.103 0.000 1.168 47 V CB -1.127 30.657 31.823 -0.066 0.000 0.810 47 V HN 0.780 nan 8.190 nan 0.000 0.500 48 Q N 1.794 121.639 119.800 0.075 0.000 1.961 48 Q HA -0.099 4.241 4.340 -0.000 0.000 0.197 48 Q C 2.134 178.176 176.000 0.069 0.000 0.977 48 Q CA 1.801 57.640 55.803 0.060 0.000 0.830 48 Q CB -0.477 28.284 28.738 0.037 0.000 0.896 48 Q HN 0.429 nan 8.270 nan 0.000 0.437 49 K N -0.516 119.920 120.400 0.059 0.000 2.063 49 K HA -0.053 4.267 4.320 -0.000 0.000 0.208 49 K C 0.279 176.911 176.600 0.054 0.000 1.048 49 K CA 0.671 56.986 56.287 0.046 0.000 0.928 49 K CB -0.037 32.484 32.500 0.034 0.000 0.713 49 K HN 0.192 nan 8.250 nan 0.000 0.442 50 L N -0.496 120.781 121.223 0.089 0.000 2.400 50 L HA 0.171 4.511 4.340 -0.000 0.000 0.264 50 L C 0.986 177.984 176.870 0.215 0.000 1.061 50 L CA 0.235 55.120 54.840 0.074 0.000 0.799 50 L CB 0.014 42.102 42.059 0.048 0.000 1.240 50 L HN 0.311 nan 8.230 nan 0.000 0.461 51 F N -1.395 118.561 119.950 0.010 0.000 2.700 51 F HA -0.363 4.164 4.527 -0.000 0.000 0.511 51 F C 1.137 176.947 175.800 0.016 0.000 0.534 51 F CA 1.348 59.356 58.000 0.013 0.000 0.872 51 F CB -1.076 37.928 39.000 0.007 0.000 1.625 51 F HN 0.774 nan 8.300 nan 0.000 0.264 52 E N -0.888 119.418 120.200 0.177 0.000 2.199 52 E HA -0.086 4.264 4.350 -0.000 0.000 0.208 52 E C -0.346 176.317 176.600 0.105 0.000 1.310 52 E CA 0.441 56.906 56.400 0.107 0.000 0.709 52 E CB -2.222 27.518 29.700 0.067 0.000 1.127 52 E HN 0.528 nan 8.360 nan 0.000 0.354 53 V N -3.241 116.740 119.914 0.111 0.000 3.046 53 V HA 0.533 4.653 4.120 -0.000 0.000 0.316 53 V C 0.148 176.265 176.094 0.039 0.000 1.104 53 V CA -1.130 61.212 62.300 0.069 0.000 1.006 53 V CB 2.174 34.031 31.823 0.056 0.000 1.058 53 V HN 0.205 nan 8.190 nan 0.000 0.440 54 E N 1.080 121.294 120.200 0.022 0.000 2.055 54 E HA 0.506 4.856 4.350 -0.000 0.000 0.274 54 E C -1.123 175.477 176.600 -0.000 0.000 0.949 54 E CA -0.471 55.936 56.400 0.013 0.000 0.775 54 E CB 1.841 31.548 29.700 0.013 0.000 1.097 54 E HN 0.630 nan 8.360 nan 0.000 0.404 55 V N 4.355 124.266 119.914 -0.005 0.000 2.498 55 V HA 0.012 4.132 4.120 -0.000 0.000 0.279 55 V C 1.195 177.285 176.094 -0.008 0.000 1.048 55 V CA -0.173 62.118 62.300 -0.014 0.000 0.967 55 V CB 1.309 33.120 31.823 -0.021 0.000 0.988 55 V HN 0.720 nan 8.190 nan 0.000 0.473 56 E N 2.909 123.104 120.200 -0.009 0.000 2.024 56 E HA 0.094 4.444 4.350 -0.000 0.000 0.190 56 E C 0.133 176.730 176.600 -0.006 0.000 0.974 56 E CA 1.085 57.482 56.400 -0.006 0.000 0.810 56 E CB 0.447 30.143 29.700 -0.006 0.000 0.775 56 E HN 0.551 nan 8.360 nan 0.000 0.453 57 V N -0.118 119.792 119.914 -0.006 0.000 3.181 57 V HA 0.423 4.543 4.120 -0.000 0.000 0.308 57 V C -0.189 175.905 176.094 -0.001 0.000 1.214 57 V CA -0.924 61.373 62.300 -0.005 0.000 1.053 57 V CB 2.227 34.046 31.823 -0.007 0.000 1.069 57 V HN -0.118 nan 8.190 nan 0.000 0.441 58 V N 0.426 120.342 119.914 0.003 0.000 3.074 58 V HA 0.666 4.786 4.120 -0.000 0.000 0.314 58 V C -0.117 175.990 176.094 0.023 0.000 1.117 58 V CA -0.415 61.893 62.300 0.014 0.000 1.014 58 V CB 2.162 33.988 31.823 0.005 0.000 1.057 58 V HN 0.963 nan 8.190 nan 0.000 0.438 59 N N -0.036 118.694 118.700 0.051 0.000 3.400 59 N HA 0.156 4.896 4.740 -0.000 0.000 0.246 59 N C 0.414 175.967 175.510 0.071 0.000 1.034 59 N CA 1.272 54.355 53.050 0.055 0.000 1.158 59 N CB 0.544 39.065 38.487 0.056 0.000 1.349 59 N HN 1.092 nan 8.380 nan 0.000 0.865 60 T N 0.213 114.841 114.554 0.123 0.000 0.541 60 T HA -0.135 4.215 4.350 -0.000 0.000 0.774 60 T C -0.089 174.662 174.700 0.085 0.000 0.992 60 T CA 1.233 63.383 62.100 0.084 0.000 4.077 60 T CB -1.070 67.817 68.868 0.032 0.000 2.303 60 T HN 0.448 nan 8.240 nan 0.000 0.398 61 L N -0.296 120.969 121.223 0.070 0.000 3.209 61 L HA 0.880 5.220 4.340 -0.000 0.000 0.226 61 L C 1.393 178.304 176.870 0.069 0.000 1.215 61 L CA -0.155 54.728 54.840 0.071 0.000 1.507 61 L CB -0.192 41.924 42.059 0.095 0.000 1.630 61 L HN 1.431 nan 8.230 nan 0.000 0.490 62 V N -3.800 116.166 119.914 0.085 0.000 3.177 62 V HA 0.470 4.590 4.120 -0.000 0.000 0.220 62 V C 0.891 177.076 176.094 0.153 0.000 1.395 62 V CA 0.236 62.597 62.300 0.101 0.000 1.317 62 V CB 0.692 32.558 31.823 0.071 0.000 1.148 62 V HN 1.532 nan 8.190 nan 0.000 0.499 63 V N 2.291 122.291 119.914 0.143 0.000 3.727 63 V HA -0.051 4.069 4.120 -0.000 0.000 0.527 63 V C -0.643 175.514 176.094 0.104 0.000 0.682 63 V CA 1.078 63.486 62.300 0.179 0.000 2.082 63 V CB -0.189 31.838 31.823 0.340 0.000 2.487 63 V HN 0.843 nan 8.190 nan 0.000 0.516 64 K N 5.780 126.183 120.400 0.006 0.000 2.259 64 K HA 0.668 4.988 4.320 -0.000 0.000 0.252 64 K C 0.776 177.257 176.600 -0.199 0.000 0.936 64 K CA 0.093 56.315 56.287 -0.108 0.000 0.810 64 K CB 1.831 34.294 32.500 -0.063 0.000 1.143 64 K HN 0.851 nan 8.250 nan 0.000 0.427 65 G N 1.572 110.171 108.800 -0.335 0.000 2.707 65 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.192 65 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.192 65 G C -0.298 174.496 174.900 -0.177 0.000 1.471 65 G CA 0.960 45.855 45.100 -0.342 0.000 0.865 65 G HN 0.597 nan 8.290 nan 0.000 0.529 66 K N -2.441 117.874 120.400 -0.142 0.000 5.060 66 K HA 0.075 4.395 4.320 -0.000 0.000 0.853 66 K C -1.296 175.265 176.600 -0.064 0.000 2.146 66 K CA 0.735 56.971 56.287 -0.085 0.000 1.596 66 K CB -1.271 31.190 32.500 -0.064 0.000 2.929 66 K HN 1.442 nan 8.250 nan 0.000 0.155 67 V N 3.320 123.206 119.914 -0.047 0.000 3.062 67 V HA 0.669 4.789 4.120 -0.000 0.000 0.261 67 V C -1.735 174.349 176.094 -0.017 0.000 1.772 67 V CA -0.148 62.135 62.300 -0.029 0.000 0.967 67 V CB 1.704 33.510 31.823 -0.029 0.000 1.331 67 V HN 1.156 nan 8.190 nan 0.000 0.459 68 K N 4.905 125.301 120.400 -0.007 0.000 2.130 68 K HA 0.919 5.239 4.320 -0.000 0.000 0.268 68 K C -0.616 175.998 176.600 0.022 0.000 0.983 68 K CA -0.388 55.902 56.287 0.004 0.000 0.893 68 K CB 1.611 34.111 32.500 -0.000 0.000 1.066 68 K HN 0.640 nan 8.250 nan 0.000 0.450 69 R N 1.939 122.470 120.500 0.052 0.000 2.808 69 R HA 0.335 4.675 4.340 -0.000 0.000 0.254 69 R C -2.076 174.317 176.300 0.154 0.000 1.145 69 R CA -0.538 55.602 56.100 0.067 0.000 1.066 69 R CB 0.264 30.586 30.300 0.038 0.000 1.268 69 R HN 1.091 nan 8.270 nan 0.000 0.447 70 H N -0.171 118.894 119.070 -0.008 0.000 2.894 70 H HA 0.262 4.818 4.556 -0.000 0.000 0.282 70 H C 0.856 176.181 175.328 -0.005 0.000 1.448 70 H CA 0.343 56.387 56.048 -0.007 0.000 1.158 70 H CB 0.984 30.741 29.762 -0.008 0.000 1.818 70 H HN 0.586 nan 8.280 nan 0.000 0.493 71 G N -0.463 108.180 108.800 -0.261 0.000 2.498 71 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 71 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 71 G C 0.335 175.269 174.900 0.056 0.000 1.119 71 G CA 1.497 46.541 45.100 -0.093 0.000 0.766 71 G HN 0.552 nan 8.290 nan 0.000 0.552 72 Q N -2.627 117.280 119.800 0.177 0.000 2.093 72 Q HA 0.311 4.651 4.340 -0.000 0.000 0.159 72 Q C 0.591 176.651 176.000 0.101 0.000 0.589 72 Q CA -0.391 55.483 55.803 0.119 0.000 0.849 72 Q CB 1.105 29.907 28.738 0.108 0.000 1.103 72 Q HN 0.185 nan 8.270 nan 0.000 0.346 73 R N 0.471 121.027 120.500 0.093 0.000 3.189 73 R HA 0.283 4.623 4.340 -0.000 0.000 0.222 73 R C -1.331 174.910 176.300 -0.099 0.000 1.735 73 R CA 0.122 56.231 56.100 0.015 0.000 1.129 73 R CB 0.349 30.648 30.300 -0.001 0.000 1.549 73 R HN 0.210 nan 8.270 nan 0.000 0.525 74 I N 0.356 120.850 120.570 -0.126 0.000 3.263 74 I HA 0.540 4.710 4.170 -0.000 0.000 0.285 74 I C 0.858 176.931 176.117 -0.072 0.000 0.679 74 I CA 0.810 61.963 61.300 -0.244 0.000 2.897 74 I CB -0.418 37.145 38.000 -0.728 0.000 1.538 74 I HN 0.665 nan 8.210 nan 0.000 0.520 75 G N 2.418 111.224 108.800 0.009 0.000 2.801 75 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.686 75 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.686 75 G C -0.427 174.469 174.900 -0.006 0.000 1.507 75 G CA -0.033 45.090 45.100 0.038 0.000 0.980 75 G HN 0.642 nan 8.290 nan 0.000 0.589 76 R N -0.283 120.212 120.500 -0.009 0.000 3.015 76 R HA 0.627 4.967 4.340 -0.000 0.000 0.258 76 R C 1.047 177.316 176.300 -0.051 0.000 1.172 76 R CA -0.934 55.147 56.100 -0.031 0.000 1.003 76 R CB 1.082 31.366 30.300 -0.027 0.000 1.326 76 R HN 0.724 nan 8.270 nan 0.000 0.449 77 R N -0.697 119.763 120.500 -0.066 0.000 2.745 77 R HA 0.231 4.571 4.340 -0.000 0.000 0.251 77 R C -0.098 176.122 176.300 -0.133 0.000 1.257 77 R CA 0.695 56.733 56.100 -0.104 0.000 1.102 77 R CB 0.391 30.632 30.300 -0.098 0.000 1.151 77 R HN 0.626 nan 8.270 nan 0.000 0.571 78 S N -1.371 114.204 115.700 -0.207 0.000 3.102 78 S HA 0.053 4.523 4.470 -0.000 0.000 0.265 78 S C -1.077 173.347 174.600 -0.294 0.000 1.072 78 S CA 0.204 58.249 58.200 -0.259 0.000 0.946 78 S CB 0.165 63.137 63.200 -0.380 0.000 0.901 78 S HN 0.918 nan 8.310 nan 0.000 0.437 79 D N -0.805 119.369 120.400 -0.377 0.000 10.820 79 D HA -0.147 4.493 4.640 -0.000 0.000 0.345 79 D C -0.866 175.300 176.300 -0.223 0.000 3.128 79 D CA 0.532 54.381 54.000 -0.252 0.000 2.682 79 D CB -0.896 39.851 40.800 -0.088 0.000 1.197 79 D HN 0.300 nan 8.370 nan 0.000 0.939 80 W N 1.845 123.151 121.300 0.010 0.000 3.631 80 W HA 0.667 5.327 4.660 -0.000 0.000 0.399 80 W C -0.340 176.175 176.519 -0.006 0.000 1.241 80 W CA -0.227 57.121 57.345 0.005 0.000 1.270 80 W CB -0.060 29.406 29.460 0.011 0.000 1.515 80 W HN 0.829 nan 8.180 nan 0.000 0.638 81 K N 1.853 122.412 120.400 0.266 0.000 2.335 81 K HA 0.112 4.432 4.320 -0.000 0.000 0.365 81 K C -0.836 175.747 176.600 -0.029 0.000 1.490 81 K CA -0.345 55.999 56.287 0.096 0.000 1.129 81 K CB 0.760 33.300 32.500 0.066 0.000 1.406 81 K HN 0.284 nan 8.250 nan 0.000 0.487 82 K N 1.523 121.884 120.400 -0.065 0.000 2.149 82 K HA 0.660 4.980 4.320 -0.000 0.000 0.245 82 K C -0.942 175.553 176.600 -0.175 0.000 1.024 82 K CA 0.212 56.357 56.287 -0.236 0.000 0.899 82 K CB 1.036 33.382 32.500 -0.256 0.000 1.038 82 K HN 0.560 nan 8.250 nan 0.000 0.496 83 A N 2.578 125.231 122.820 -0.278 0.000 2.562 83 A HA 0.224 4.544 4.320 -0.000 0.000 0.297 83 A C -0.803 176.663 177.584 -0.197 0.000 1.100 83 A CA -0.699 51.252 52.037 -0.144 0.000 0.914 83 A CB -0.159 18.776 19.000 -0.108 0.000 1.490 83 A HN 0.754 nan 8.150 nan 0.000 0.391 84 Y N 2.295 122.540 120.300 -0.092 0.000 2.060 84 Y HA 0.042 4.592 4.550 0.000 0.000 0.276 84 Y C 1.753 177.601 175.900 -0.086 0.000 1.127 84 Y CA 2.231 60.281 58.100 -0.083 0.000 1.104 84 Y CB -0.318 38.108 38.460 -0.056 0.000 0.983 84 Y HN 1.686 nan 8.280 nan 0.000 0.483 85 V N 0.221 120.200 119.914 0.109 0.000 3.607 85 V HA -0.199 3.921 4.120 -0.000 0.000 0.511 85 V C -0.468 175.633 176.094 0.011 0.000 0.682 85 V CA -0.357 61.955 62.300 0.021 0.000 2.061 85 V CB -1.732 30.066 31.823 -0.043 0.000 2.480 85 V HN 0.692 nan 8.190 nan 0.000 0.511 86 T N 5.617 120.174 114.554 0.005 0.000 2.927 86 T HA 0.846 5.196 4.350 -0.000 0.000 0.281 86 T C 0.465 175.154 174.700 -0.018 0.000 0.998 86 T CA -0.309 61.790 62.100 -0.002 0.000 1.019 86 T CB 2.066 70.933 68.868 -0.000 0.000 1.061 86 T HN 0.940 nan 8.240 nan 0.000 0.518 87 L N 0.078 121.291 121.223 -0.018 0.000 3.468 87 L HA 0.666 5.006 4.340 -0.000 0.000 0.181 87 L C 0.869 177.735 176.870 -0.007 0.000 1.344 87 L CA 0.322 55.151 54.840 -0.018 0.000 1.236 87 L CB -1.082 40.962 42.059 -0.025 0.000 1.635 87 L HN 0.944 nan 8.230 nan 0.000 0.759 88 K N -1.615 118.783 120.400 -0.003 0.000 2.082 88 K HA 0.173 4.493 4.320 -0.000 0.000 0.249 88 K C -0.369 176.232 176.600 0.003 0.000 0.674 88 K CA -0.018 56.270 56.287 0.001 0.000 0.532 88 K CB 0.709 33.211 32.500 0.004 0.000 1.458 88 K HN 0.071 nan 8.250 nan 0.000 0.405 89 E N -0.958 119.245 120.200 0.005 0.000 3.203 89 E HA 0.181 4.531 4.350 -0.000 0.000 0.200 89 E C 1.274 177.879 176.600 0.009 0.000 1.089 89 E CA 0.435 56.839 56.400 0.006 0.000 1.430 89 E CB -0.577 29.126 29.700 0.004 0.000 1.328 89 E HN 0.618 nan 8.360 nan 0.000 0.580 90 G N 1.147 109.953 108.800 0.009 0.000 2.601 90 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 90 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 90 G C 0.050 174.959 174.900 0.016 0.000 1.132 90 G CA 1.000 46.107 45.100 0.012 0.000 0.761 90 G HN 0.271 nan 8.290 nan 0.000 0.550 91 Q N 0.119 119.930 119.800 0.018 0.000 2.337 91 Q HA 0.557 4.897 4.340 -0.000 0.000 0.264 91 Q C -0.729 175.286 176.000 0.025 0.000 1.007 91 Q CA -0.989 54.829 55.803 0.025 0.000 0.727 91 Q CB 1.092 29.847 28.738 0.028 0.000 1.256 91 Q HN 0.024 nan 8.270 nan 0.000 0.467 92 N N 1.737 120.453 118.700 0.028 0.000 2.443 92 N HA 0.283 5.023 4.740 -0.000 0.000 0.294 92 N C 0.563 176.095 175.510 0.038 0.000 1.289 92 N CA -0.747 52.318 53.050 0.026 0.000 0.966 92 N CB 0.372 38.871 38.487 0.021 0.000 1.122 92 N HN 0.490 nan 8.380 nan 0.000 0.569 93 L N 0.116 121.359 121.223 0.034 0.000 2.191 93 L HA -0.040 4.300 4.340 -0.000 0.000 0.212 93 L C 0.152 177.059 176.870 0.061 0.000 1.103 93 L CA 1.283 56.152 54.840 0.049 0.000 0.769 93 L CB -1.899 40.178 42.059 0.030 0.000 0.908 93 L HN 0.534 nan 8.230 nan 0.000 0.438 94 D N -1.665 118.766 120.400 0.051 0.000 3.565 94 D HA -0.302 4.338 4.640 -0.000 0.000 0.257 94 D C -0.047 176.303 176.300 0.083 0.000 1.938 94 D CA 1.031 55.078 54.000 0.078 0.000 1.130 94 D CB -0.656 40.208 40.800 0.105 0.000 0.859 94 D HN 0.054 nan 8.370 nan 0.000 1.039 95 F N 0.497 120.456 119.950 0.015 0.000 2.519 95 F HA 0.362 4.888 4.527 -0.000 0.000 0.381 95 F C 0.651 176.456 175.800 0.009 0.000 1.076 95 F CA 0.668 58.674 58.000 0.009 0.000 1.095 95 F CB 0.001 39.003 39.000 0.003 0.000 1.046 95 F HN 0.226 nan 8.300 nan 0.000 0.559 96 V N 3.625 123.488 119.914 -0.084 0.000 3.221 96 V HA 0.711 4.831 4.120 -0.000 0.000 0.299 96 V C -0.908 175.132 176.094 -0.090 0.000 1.594 96 V CA -0.297 62.002 62.300 -0.000 0.000 1.036 96 V CB 1.985 33.841 31.823 0.055 0.000 1.107 96 V HN 0.637 nan 8.190 nan 0.000 0.476 97 G N 0.708 109.489 108.800 -0.032 0.000 2.814 97 G HA2 0.620 4.580 3.960 -0.000 0.000 0.300 97 G HA3 0.620 4.580 3.960 -0.000 0.000 0.300 97 G C -0.049 174.844 174.900 -0.011 0.000 1.406 97 G CA 0.166 45.240 45.100 -0.042 0.000 1.041 97 G HN 1.287 nan 8.290 nan 0.000 0.532 98 G N 0.296 109.086 108.800 -0.016 0.000 2.594 98 G HA2 0.730 4.690 3.960 -0.000 0.000 0.243 98 G HA3 0.730 4.690 3.960 -0.000 0.000 0.243 98 G C 0.161 175.060 174.900 -0.002 0.000 1.229 98 G CA 0.576 45.677 45.100 0.002 0.000 0.843 98 G HN 1.620 nan 8.290 nan 0.000 0.578 99 A N 0.000 122.823 122.820 0.005 0.000 2.254 99 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 99 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 99 A CB 0.000 19.000 19.000 0.001 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486