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 1vs6_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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 I N 2.795 123.369 120.570 0.006 0.000 2.859 2 I HA 0.322 4.492 4.170 -0.000 0.000 0.296 2 I C 0.874 176.995 176.117 0.007 0.000 1.300 2 I CA 0.177 61.480 61.300 0.006 0.000 1.020 2 I CB -0.083 37.921 38.000 0.007 0.000 1.823 2 I HN 0.594 nan 8.210 nan 0.000 0.599 3 R N 2.621 123.125 120.500 0.006 0.000 2.167 3 R HA 0.089 4.429 4.340 -0.000 0.000 0.201 3 R C 0.784 177.087 176.300 0.005 0.000 1.024 3 R CA 0.387 56.490 56.100 0.007 0.000 1.053 3 R CB 0.342 30.645 30.300 0.005 0.000 0.987 3 R HN 0.464 nan 8.270 nan 0.000 0.493 4 E N 2.705 122.908 120.200 0.004 0.000 1.909 4 E HA -0.098 4.252 4.350 -0.000 0.000 0.253 4 E C -0.152 176.450 176.600 0.005 0.000 1.268 4 E CA 0.652 57.054 56.400 0.004 0.000 0.999 4 E CB 0.178 29.880 29.700 0.003 0.000 1.072 4 E HN 0.519 nan 8.360 nan 0.000 0.428 5 E N 3.695 123.898 120.200 0.006 0.000 2.476 5 E HA -0.053 4.297 4.350 -0.000 0.000 0.267 5 E C 1.248 177.853 176.600 0.007 0.000 1.111 5 E CA 0.074 56.478 56.400 0.007 0.000 1.903 5 E CB -0.090 29.614 29.700 0.008 0.000 3.037 5 E HN 0.408 nan 8.360 nan 0.000 1.041 6 R N 0.047 120.552 120.500 0.008 0.000 2.333 6 R HA 0.160 4.500 4.340 -0.000 0.000 0.082 6 R C 0.972 177.278 176.300 0.010 0.000 0.528 6 R CA 0.496 56.601 56.100 0.009 0.000 0.877 6 R CB -0.923 29.383 30.300 0.011 0.000 1.050 6 R HN 0.082 nan 8.270 nan 0.000 0.526 7 L N 2.133 123.362 121.223 0.010 0.000 2.456 7 L HA -0.053 4.287 4.340 -0.000 0.000 0.225 7 L C 1.534 178.411 176.870 0.010 0.000 1.142 7 L CA 1.698 56.546 54.840 0.013 0.000 0.796 7 L CB -0.309 41.757 42.059 0.012 0.000 0.920 7 L HN 0.470 nan 8.230 nan 0.000 0.446 8 L N -1.204 120.022 121.223 0.006 0.000 1.971 8 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 8 L C 1.070 177.940 176.870 0.001 0.000 1.072 8 L CA 1.540 56.380 54.840 0.000 0.000 0.758 8 L CB -0.725 41.334 42.059 -0.001 0.000 0.889 8 L HN 0.158 nan 8.230 nan 0.000 0.433 9 K N 0.078 120.482 120.400 0.006 0.000 3.146 9 K HA 0.258 4.578 4.320 -0.000 0.000 0.168 9 K C 0.460 177.069 176.600 0.015 0.000 1.075 9 K CA -0.159 56.133 56.287 0.008 0.000 0.843 9 K CB 1.396 33.899 32.500 0.006 0.000 1.002 9 K HN 0.056 nan 8.250 nan 0.000 0.597 10 V N -1.212 118.714 119.914 0.020 0.000 3.354 10 V HA 0.113 4.233 4.120 -0.000 0.000 0.258 10 V C 0.509 176.617 176.094 0.023 0.000 1.159 10 V CA -0.064 62.249 62.300 0.022 0.000 1.125 10 V CB -0.954 30.883 31.823 0.023 0.000 0.774 10 V HN 0.339 nan 8.190 nan 0.000 0.464 11 L N 0.053 121.297 121.223 0.035 0.000 2.354 11 L HA 0.979 5.319 4.340 -0.000 0.000 0.264 11 L C -0.634 176.261 176.870 0.041 0.000 1.008 11 L CA -1.065 53.801 54.840 0.044 0.000 0.819 11 L CB 2.192 44.310 42.059 0.098 0.000 1.339 11 L HN 0.425 nan 8.230 nan 0.000 0.420 12 R N 2.365 122.879 120.500 0.024 0.000 2.833 12 R HA 0.705 5.045 4.340 -0.000 0.000 0.259 12 R C -1.074 175.213 176.300 -0.022 0.000 1.047 12 R CA -0.512 55.597 56.100 0.014 0.000 0.916 12 R CB 0.462 30.762 30.300 0.000 0.000 1.259 12 R HN 2.259 nan 8.270 nan 0.000 0.482 13 A N 1.286 124.102 122.820 -0.008 0.000 2.428 13 A HA -0.096 4.224 4.320 -0.000 0.000 0.683 13 A C -2.477 175.073 177.584 -0.057 0.000 0.144 13 A CA 0.191 52.206 52.037 -0.035 0.000 0.064 13 A CB -0.991 17.963 19.000 -0.076 0.000 3.958 13 A HN 0.677 nan 8.150 nan 0.000 0.546 14 P HA 0.262 nan 4.420 nan 0.000 0.251 14 P C 1.182 178.470 177.300 -0.020 0.000 1.289 14 P CA 1.270 64.351 63.100 -0.031 0.000 0.676 14 P CB 0.242 31.942 31.700 0.000 0.000 1.294 15 H N -4.130 114.857 119.070 -0.138 0.000 1.861 15 H HA -0.021 4.535 4.556 -0.000 0.000 0.121 15 H C 0.023 175.278 175.328 -0.121 0.000 0.908 15 H CA 0.356 56.302 56.048 -0.170 0.000 0.466 15 H CB 0.376 30.016 29.762 -0.204 0.000 0.372 15 H HN -0.075 nan 8.280 nan 0.000 0.255 16 V N 3.753 123.657 119.914 -0.018 0.000 4.931 16 V HA -0.295 3.825 4.120 -0.000 0.000 0.254 16 V C 0.518 176.538 176.094 -0.122 0.000 0.620 16 V CA 1.254 63.518 62.300 -0.060 0.000 0.715 16 V CB -1.604 30.192 31.823 -0.045 0.000 0.589 16 V HN 0.589 nan 8.190 nan 0.000 0.982 17 S N -0.172 115.414 115.700 -0.191 0.000 2.481 17 S HA 0.466 4.936 4.470 -0.000 0.000 0.267 17 S C 0.923 175.456 174.600 -0.113 0.000 1.174 17 S CA 0.365 58.423 58.200 -0.236 0.000 1.027 17 S CB 0.985 63.936 63.200 -0.415 0.000 1.117 17 S HN 0.617 nan 8.310 nan 0.000 0.495 18 E N 0.425 120.573 120.200 -0.087 0.000 2.112 18 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 18 E C 1.764 178.356 176.600 -0.013 0.000 0.979 18 E CA 0.975 57.352 56.400 -0.038 0.000 0.814 18 E CB -0.209 29.478 29.700 -0.022 0.000 0.762 18 E HN 0.466 nan 8.360 nan 0.000 0.460 19 K N 0.795 121.194 120.400 -0.001 0.000 2.152 19 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 19 K C 0.688 177.305 176.600 0.030 0.000 1.048 19 K CA 0.882 57.196 56.287 0.045 0.000 0.933 19 K CB -0.785 31.767 32.500 0.087 0.000 0.721 19 K HN 0.191 nan 8.250 nan 0.000 0.447 20 A N 1.021 123.839 122.820 -0.004 0.000 2.498 20 A HA 0.153 4.473 4.320 -0.000 0.000 0.239 20 A C 1.207 178.788 177.584 -0.006 0.000 1.068 20 A CA 0.897 52.928 52.037 -0.010 0.000 0.766 20 A CB 0.222 19.206 19.000 -0.027 0.000 1.003 20 A HN 0.333 nan 8.150 nan 0.000 0.497 21 S N 0.493 116.191 115.700 -0.004 0.000 2.378 21 S HA -0.231 4.239 4.470 -0.000 0.000 0.240 21 S C 1.394 175.996 174.600 0.003 0.000 1.229 21 S CA 2.612 60.810 58.200 -0.004 0.000 1.607 21 S CB -1.825 61.369 63.200 -0.009 0.000 2.074 21 S HN 1.204 nan 8.310 nan 0.000 0.620 22 T N 0.355 114.914 114.554 0.009 0.000 3.057 22 T HA 0.498 4.848 4.350 -0.000 0.000 0.254 22 T C 1.060 175.774 174.700 0.023 0.000 1.094 22 T CA 0.851 62.959 62.100 0.013 0.000 1.088 22 T CB 0.157 69.033 68.868 0.014 0.000 0.934 22 T HN 0.784 nan 8.240 nan 0.000 0.497 23 A N 1.084 123.925 122.820 0.035 0.000 3.003 23 A HA 0.619 4.939 4.320 -0.000 0.000 0.301 23 A C 0.024 177.630 177.584 0.036 0.000 1.280 23 A CA -0.397 51.670 52.037 0.049 0.000 0.973 23 A CB -0.509 18.551 19.000 0.099 0.000 1.110 23 A HN 0.253 nan 8.150 nan 0.000 0.590 24 M N 0.729 120.340 119.600 0.020 0.000 2.016 24 M HA 0.388 4.868 4.480 -0.000 0.000 0.315 24 M C 0.225 176.529 176.300 0.007 0.000 0.930 24 M CA -0.085 55.222 55.300 0.011 0.000 0.899 24 M CB 1.295 33.898 32.600 0.005 0.000 1.401 24 M HN 0.514 nan 8.290 nan 0.000 0.386 25 E N 2.293 122.497 120.200 0.006 0.000 3.868 25 E HA 0.267 4.617 4.350 -0.000 0.000 0.331 25 E C 1.229 177.829 176.600 0.001 0.000 0.699 25 E CA 0.577 56.979 56.400 0.003 0.000 1.672 25 E CB 0.227 29.928 29.700 0.001 0.000 2.271 25 E HN 0.345 nan 8.360 nan 0.000 0.482 26 K N -0.124 120.276 120.400 -0.000 0.000 2.152 26 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 26 K C 0.160 176.760 176.600 -0.001 0.000 1.048 26 K CA 1.357 57.643 56.287 -0.001 0.000 0.933 26 K CB -0.177 32.321 32.500 -0.002 0.000 0.721 26 K HN 0.038 nan 8.250 nan 0.000 0.447 27 S N 0.021 115.721 115.700 -0.000 0.000 2.720 27 S HA 0.341 4.811 4.470 -0.000 0.000 0.278 27 S C -1.370 173.231 174.600 0.001 0.000 1.172 27 S CA -1.048 57.152 58.200 -0.001 0.000 1.019 27 S CB 0.274 63.473 63.200 -0.002 0.000 1.049 27 S HN 0.454 nan 8.310 nan 0.000 0.483 28 N N 2.088 120.786 118.700 -0.003 0.000 2.381 28 N HA 0.256 4.996 4.740 -0.000 0.000 0.241 28 N C 0.936 176.443 175.510 -0.005 0.000 1.279 28 N CA 0.226 53.273 53.050 -0.004 0.000 0.896 28 N CB 0.715 39.193 38.487 -0.016 0.000 1.118 28 N HN 0.785 nan 8.380 nan 0.000 0.438 29 T N -1.287 113.269 114.554 0.003 0.000 2.061 29 T HA 0.686 5.036 4.350 -0.000 0.000 0.190 29 T C -0.223 174.453 174.700 -0.041 0.000 0.781 29 T CA -0.315 61.791 62.100 0.010 0.000 1.192 29 T CB 0.585 69.509 68.868 0.093 0.000 2.891 29 T HN 0.398 nan 8.240 nan 0.000 0.450 30 I N -1.691 118.855 120.570 -0.041 0.000 3.037 30 I HA 0.409 4.579 4.170 -0.000 0.000 0.313 30 I C -0.327 175.684 176.117 -0.176 0.000 1.577 30 I CA -0.521 60.706 61.300 -0.121 0.000 0.926 30 I CB 1.835 39.727 38.000 -0.180 0.000 1.307 30 I HN 0.579 nan 8.210 nan 0.000 0.568 31 V N -0.738 119.043 119.914 -0.220 0.000 3.442 31 V HA 0.541 4.661 4.120 -0.000 0.000 0.205 31 V C -0.435 175.464 176.094 -0.326 0.000 1.320 31 V CA -0.426 61.669 62.300 -0.341 0.000 1.306 31 V CB -0.568 31.078 31.823 -0.295 0.000 1.267 31 V HN 0.625 nan 8.190 nan 0.000 0.538 32 L N 1.346 122.415 121.223 -0.257 0.000 2.931 32 L HA -0.166 4.174 4.340 -0.000 0.000 0.514 32 L C 0.672 177.377 176.870 -0.275 0.000 1.002 32 L CA 0.777 55.497 54.840 -0.201 0.000 1.270 32 L CB -1.002 40.984 42.059 -0.121 0.000 1.204 32 L HN 0.596 nan 8.230 nan 0.000 0.600 33 K N 2.291 122.527 120.400 -0.273 0.000 2.878 33 K HA 0.171 4.491 4.320 -0.000 0.000 0.242 33 K C 0.253 176.751 176.600 -0.170 0.000 0.985 33 K CA -0.240 55.854 56.287 -0.323 0.000 1.168 33 K CB -0.037 32.261 32.500 -0.337 0.000 0.993 33 K HN 0.449 nan 8.250 nan 0.000 0.476 34 V N 2.159 121.999 119.914 -0.124 0.000 2.960 34 V HA -0.248 3.872 4.120 -0.000 0.000 0.282 34 V C 0.946 177.030 176.094 -0.017 0.000 1.420 34 V CA 0.571 62.840 62.300 -0.053 0.000 1.448 34 V CB -0.392 31.405 31.823 -0.043 0.000 0.886 34 V HN 0.535 nan 8.190 nan 0.000 0.522 35 A N 5.534 128.358 122.820 0.006 0.000 2.577 35 A HA 0.057 4.377 4.320 -0.000 0.000 0.233 35 A C 1.571 179.179 177.584 0.039 0.000 1.076 35 A CA 0.407 52.461 52.037 0.028 0.000 0.767 35 A CB 0.000 19.016 19.000 0.025 0.000 1.017 35 A HN 0.926 nan 8.150 nan 0.000 0.511 36 K N 0.466 120.900 120.400 0.056 0.000 2.152 36 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 36 K C -0.301 176.323 176.600 0.041 0.000 1.048 36 K CA 1.895 58.217 56.287 0.059 0.000 0.933 36 K CB -0.174 32.362 32.500 0.060 0.000 0.721 36 K HN 0.892 nan 8.250 nan 0.000 0.447 37 D N -1.406 119.014 120.400 0.033 0.000 2.405 37 D HA 0.279 4.919 4.640 -0.000 0.000 0.264 37 D C -0.156 176.157 176.300 0.022 0.000 1.240 37 D CA -0.354 53.661 54.000 0.026 0.000 0.893 37 D CB 1.021 41.835 40.800 0.023 0.000 1.198 37 D HN -0.019 nan 8.370 nan 0.000 0.514 38 A N 1.630 124.462 122.820 0.021 0.000 2.211 38 A HA 0.479 4.799 4.320 -0.000 0.000 0.208 38 A C 0.725 178.319 177.584 0.018 0.000 1.250 38 A CA 0.733 52.781 52.037 0.018 0.000 0.935 38 A CB -0.394 18.616 19.000 0.017 0.000 0.982 38 A HN 1.214 nan 8.150 nan 0.000 0.490 39 T N -1.786 112.779 114.554 0.019 0.000 0.541 39 T HA -0.205 4.145 4.350 -0.000 0.000 0.774 39 T C 0.409 175.120 174.700 0.018 0.000 0.992 39 T CA 1.152 63.263 62.100 0.018 0.000 4.077 39 T CB -1.000 67.877 68.868 0.016 0.000 2.303 39 T HN 0.552 nan 8.240 nan 0.000 0.398 40 K N 2.496 122.907 120.400 0.018 0.000 2.032 40 K HA 0.005 4.325 4.320 -0.000 0.000 0.209 40 K C 2.879 179.489 176.600 0.016 0.000 1.048 40 K CA 1.723 58.020 56.287 0.018 0.000 0.927 40 K CB -0.815 31.696 32.500 0.018 0.000 0.712 40 K HN 0.815 nan 8.250 nan 0.000 0.441 41 A N 2.070 124.898 122.820 0.014 0.000 1.852 41 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 41 A C 2.063 179.657 177.584 0.016 0.000 1.215 41 A CA 2.130 54.175 52.037 0.014 0.000 0.641 41 A CB -0.865 18.142 19.000 0.012 0.000 0.838 41 A HN 0.378 nan 8.150 nan 0.000 0.450 42 E N -0.769 119.441 120.200 0.016 0.000 2.171 42 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 42 E C 1.925 178.538 176.600 0.022 0.000 0.997 42 E CA 1.153 57.564 56.400 0.018 0.000 0.810 42 E CB -0.264 29.446 29.700 0.017 0.000 0.738 42 E HN 0.565 nan 8.360 nan 0.000 0.467 43 I N 1.264 121.847 120.570 0.021 0.000 2.179 43 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 43 I C 2.417 178.549 176.117 0.025 0.000 1.088 43 I CA 1.388 62.701 61.300 0.022 0.000 1.357 43 I CB -0.948 37.061 38.000 0.015 0.000 1.051 43 I HN 0.089 nan 8.210 nan 0.000 0.409 44 K N 1.127 121.538 120.400 0.020 0.000 2.044 44 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 44 K C 2.111 178.727 176.600 0.027 0.000 1.049 44 K CA 1.981 58.279 56.287 0.019 0.000 0.927 44 K CB -0.060 32.449 32.500 0.015 0.000 0.713 44 K HN 0.265 nan 8.250 nan 0.000 0.443 45 A N 0.594 123.430 122.820 0.027 0.000 2.014 45 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 45 A C 2.231 179.840 177.584 0.041 0.000 1.163 45 A CA 1.468 53.523 52.037 0.030 0.000 0.652 45 A CB -0.569 18.444 19.000 0.022 0.000 0.808 45 A HN 0.492 nan 8.150 nan 0.000 0.449 46 A N -0.155 122.693 122.820 0.047 0.000 1.858 46 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 46 A C 1.984 179.635 177.584 0.110 0.000 1.190 46 A CA 1.871 53.946 52.037 0.065 0.000 0.617 46 A CB -1.016 18.022 19.000 0.063 0.000 0.827 46 A HN 0.570 nan 8.150 nan 0.000 0.443 47 V N 0.559 120.546 119.914 0.121 0.000 3.383 47 V HA -0.168 3.952 4.120 -0.000 0.000 0.272 47 V C 2.286 178.472 176.094 0.154 0.000 1.181 47 V CA 1.867 64.278 62.300 0.185 0.000 1.171 47 V CB -0.980 30.878 31.823 0.059 0.000 0.800 47 V HN 0.732 nan 8.190 nan 0.000 0.515 48 Q N 1.207 121.065 119.800 0.096 0.000 1.940 48 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 48 Q C 2.202 178.241 176.000 0.066 0.000 0.977 48 Q CA 1.431 57.276 55.803 0.070 0.000 0.841 48 Q CB -0.405 28.360 28.738 0.044 0.000 0.901 48 Q HN 0.238 nan 8.270 nan 0.000 0.446 49 K N -0.058 120.370 120.400 0.046 0.000 2.077 49 K HA -0.117 4.203 4.320 -0.000 0.000 0.213 49 K C 0.658 177.270 176.600 0.020 0.000 1.051 49 K CA 0.885 57.187 56.287 0.025 0.000 0.929 49 K CB -0.504 32.005 32.500 0.014 0.000 0.715 49 K HN 0.253 nan 8.250 nan 0.000 0.451 50 L N -0.857 120.383 121.223 0.029 0.000 2.365 50 L HA 0.234 4.574 4.340 -0.000 0.000 0.267 50 L C 1.395 178.324 176.870 0.098 0.000 1.033 50 L CA -0.195 54.626 54.840 -0.032 0.000 0.802 50 L CB -0.238 41.734 42.059 -0.144 0.000 1.267 50 L HN 0.301 nan 8.230 nan 0.000 0.457 51 F N -1.503 118.450 119.950 0.005 0.000 2.631 51 F HA -0.360 4.167 4.527 -0.000 0.000 0.563 51 F C 1.035 176.842 175.800 0.013 0.000 0.513 51 F CA 1.307 59.313 58.000 0.009 0.000 0.871 51 F CB -0.618 38.385 39.000 0.005 0.000 1.668 51 F HN 0.726 nan 8.300 nan 0.000 0.260 52 E N -0.421 119.885 120.200 0.177 0.000 2.297 52 E HA -0.144 4.206 4.350 -0.000 0.000 0.228 52 E C -0.646 176.016 176.600 0.103 0.000 1.213 52 E CA 0.530 56.994 56.400 0.106 0.000 0.712 52 E CB -1.493 28.250 29.700 0.072 0.000 1.202 52 E HN 0.442 nan 8.360 nan 0.000 0.376 53 V N -2.945 117.034 119.914 0.107 0.000 2.914 53 V HA 0.463 4.583 4.120 -0.000 0.000 0.314 53 V C 0.188 176.305 176.094 0.038 0.000 1.084 53 V CA -1.049 61.288 62.300 0.061 0.000 0.963 53 V CB 2.165 34.008 31.823 0.034 0.000 1.025 53 V HN 0.138 nan 8.190 nan 0.000 0.432 54 E N 1.853 122.067 120.200 0.023 0.000 1.996 54 E HA 0.402 4.752 4.350 -0.000 0.000 0.280 54 E C -0.803 175.800 176.600 0.006 0.000 1.092 54 E CA -0.342 56.068 56.400 0.016 0.000 0.862 54 E CB 1.635 31.343 29.700 0.014 0.000 1.066 54 E HN 0.617 nan 8.360 nan 0.000 0.396 55 V N 4.209 124.126 119.914 0.006 0.000 2.555 55 V HA -0.035 4.085 4.120 -0.000 0.000 0.286 55 V C 1.307 177.402 176.094 0.001 0.000 1.044 55 V CA 0.047 62.345 62.300 -0.002 0.000 1.026 55 V CB 1.281 33.103 31.823 -0.000 0.000 0.981 55 V HN 0.707 nan 8.190 nan 0.000 0.480 56 E N 2.851 123.050 120.200 -0.001 0.000 2.024 56 E HA 0.061 4.411 4.350 -0.000 0.000 0.190 56 E C 0.357 176.958 176.600 0.002 0.000 0.974 56 E CA 1.271 57.671 56.400 0.000 0.000 0.810 56 E CB 0.650 30.349 29.700 -0.002 0.000 0.775 56 E HN 0.683 nan 8.360 nan 0.000 0.453 57 V N -3.008 116.907 119.914 0.002 0.000 3.203 57 V HA 0.667 4.787 4.120 -0.000 0.000 0.305 57 V C -0.244 175.857 176.094 0.011 0.000 1.361 57 V CA -0.987 61.316 62.300 0.005 0.000 1.066 57 V CB 1.949 33.772 31.823 -0.000 0.000 1.085 57 V HN -0.154 nan 8.190 nan 0.000 0.456 58 V N 0.188 120.112 119.914 0.015 0.000 3.158 58 V HA 0.715 4.835 4.120 -0.000 0.000 0.311 58 V C -0.164 175.950 176.094 0.033 0.000 1.181 58 V CA -0.325 61.993 62.300 0.029 0.000 1.054 58 V CB 2.044 33.881 31.823 0.024 0.000 1.085 58 V HN 1.048 nan 8.190 nan 0.000 0.446 59 N N -0.373 118.363 118.700 0.060 0.000 2.994 59 N HA 0.134 4.874 4.740 -0.000 0.000 0.287 59 N C 0.366 175.922 175.510 0.077 0.000 0.846 59 N CA 1.193 54.278 53.050 0.057 0.000 1.256 59 N CB 0.586 39.101 38.487 0.045 0.000 1.330 59 N HN 1.120 nan 8.380 nan 0.000 1.205 60 T N 0.325 114.956 114.554 0.129 0.000 0.541 60 T HA -0.148 4.202 4.350 -0.000 0.000 0.774 60 T C 0.002 174.760 174.700 0.097 0.000 0.992 60 T CA 1.330 63.490 62.100 0.099 0.000 4.077 60 T CB -0.999 67.899 68.868 0.051 0.000 2.303 60 T HN 0.432 nan 8.240 nan 0.000 0.398 61 L N -0.808 120.466 121.223 0.085 0.000 3.372 61 L HA 0.871 5.211 4.340 -0.000 0.000 0.223 61 L C 1.427 178.344 176.870 0.079 0.000 1.487 61 L CA -0.112 54.778 54.840 0.082 0.000 1.630 61 L CB -0.339 41.784 42.059 0.106 0.000 1.669 61 L HN 1.457 nan 8.230 nan 0.000 0.524 62 V N -4.143 115.827 119.914 0.094 0.000 3.474 62 V HA 0.495 4.615 4.120 -0.000 0.000 0.195 62 V C 0.849 177.029 176.094 0.144 0.000 1.431 62 V CA 0.195 62.556 62.300 0.102 0.000 1.268 62 V CB 0.637 32.500 31.823 0.068 0.000 1.195 62 V HN 1.501 nan 8.190 nan 0.000 0.542 63 V N 2.112 122.103 119.914 0.129 0.000 3.706 63 V HA -0.019 4.101 4.120 -0.000 0.000 0.528 63 V C -0.769 175.359 176.094 0.056 0.000 0.682 63 V CA 1.169 63.556 62.300 0.145 0.000 2.086 63 V CB -0.031 31.969 31.823 0.296 0.000 2.492 63 V HN 0.904 nan 8.190 nan 0.000 0.516 64 K N 5.181 125.567 120.400 -0.024 0.000 2.385 64 K HA 0.718 5.038 4.320 -0.000 0.000 0.248 64 K C 0.623 177.098 176.600 -0.209 0.000 0.955 64 K CA 0.001 56.209 56.287 -0.131 0.000 0.816 64 K CB 1.950 34.403 32.500 -0.077 0.000 1.250 64 K HN 0.829 nan 8.250 nan 0.000 0.434 65 G N 0.869 109.483 108.800 -0.310 0.000 2.583 65 G HA2 0.036 3.995 3.960 -0.000 0.000 0.215 65 G HA3 0.036 3.995 3.960 -0.000 0.000 0.215 65 G C -0.288 174.516 174.900 -0.160 0.000 1.481 65 G CA 0.721 45.641 45.100 -0.300 0.000 0.948 65 G HN 0.548 nan 8.290 nan 0.000 0.511 66 K N -2.134 118.184 120.400 -0.135 0.000 6.556 66 K HA 0.056 4.376 4.320 -0.000 0.000 0.677 66 K C -1.200 175.361 176.600 -0.065 0.000 2.523 66 K CA 0.771 57.007 56.287 -0.085 0.000 1.914 66 K CB -1.248 31.213 32.500 -0.066 0.000 2.518 66 K HN 1.517 nan 8.250 nan 0.000 0.185 67 V N 2.937 122.822 119.914 -0.049 0.000 2.934 67 V HA 0.571 4.691 4.120 -0.000 0.000 0.256 67 V C -1.764 174.317 176.094 -0.022 0.000 1.791 67 V CA -0.121 62.160 62.300 -0.032 0.000 0.927 67 V CB 1.461 33.267 31.823 -0.029 0.000 1.354 67 V HN 1.230 nan 8.190 nan 0.000 0.455 68 K N 5.204 125.597 120.400 -0.012 0.000 2.156 68 K HA 0.911 5.231 4.320 -0.000 0.000 0.271 68 K C -0.556 176.054 176.600 0.016 0.000 0.995 68 K CA -0.328 55.957 56.287 -0.004 0.000 0.890 68 K CB 1.542 34.039 32.500 -0.005 0.000 1.073 68 K HN 0.682 nan 8.250 nan 0.000 0.454 69 R N 2.038 122.563 120.500 0.042 0.000 2.808 69 R HA 0.325 4.665 4.340 -0.000 0.000 0.254 69 R C -1.993 174.406 176.300 0.164 0.000 1.145 69 R CA -0.516 55.626 56.100 0.070 0.000 1.066 69 R CB 0.387 30.714 30.300 0.045 0.000 1.268 69 R HN 1.080 nan 8.270 nan 0.000 0.447 70 H N -0.090 118.975 119.070 -0.007 0.000 2.849 70 H HA 0.282 4.838 4.556 -0.000 0.000 0.271 70 H C 0.888 176.213 175.328 -0.004 0.000 1.461 70 H CA 0.388 56.433 56.048 -0.006 0.000 1.146 70 H CB 0.798 30.556 29.762 -0.007 0.000 1.834 70 H HN 0.546 nan 8.280 nan 0.000 0.555 71 G N -0.710 107.924 108.800 -0.276 0.000 2.509 71 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.218 71 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.218 71 G C 0.338 175.240 174.900 0.003 0.000 1.124 71 G CA 1.422 46.438 45.100 -0.140 0.000 0.776 71 G HN 0.495 nan 8.290 nan 0.000 0.547 72 Q N -2.521 117.339 119.800 0.101 0.000 2.232 72 Q HA 0.351 4.691 4.340 -0.000 0.000 0.167 72 Q C 0.580 176.633 176.000 0.090 0.000 0.632 72 Q CA -0.306 55.548 55.803 0.085 0.000 0.873 72 Q CB 1.084 29.871 28.738 0.081 0.000 1.172 72 Q HN 0.179 nan 8.270 nan 0.000 0.381 73 R N 0.349 120.917 120.500 0.113 0.000 3.172 73 R HA 0.319 4.659 4.340 -0.000 0.000 0.259 73 R C -1.384 174.902 176.300 -0.024 0.000 1.618 73 R CA 0.137 56.267 56.100 0.050 0.000 1.047 73 R CB 0.392 30.704 30.300 0.020 0.000 1.438 73 R HN 0.207 nan 8.270 nan 0.000 0.427 74 I N 0.768 121.309 120.570 -0.048 0.000 2.586 74 I HA 0.486 4.656 4.170 -0.000 0.000 0.305 74 I C 0.797 176.859 176.117 -0.092 0.000 0.683 74 I CA 0.883 62.068 61.300 -0.191 0.000 2.888 74 I CB -0.395 37.214 38.000 -0.651 0.000 1.592 74 I HN 0.730 nan 8.210 nan 0.000 0.512 75 G N 2.784 111.551 108.800 -0.055 0.000 2.801 75 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 75 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 75 G C -0.401 174.477 174.900 -0.036 0.000 1.507 75 G CA -0.233 44.864 45.100 -0.005 0.000 0.980 75 G HN 0.537 nan 8.290 nan 0.000 0.589 76 R N -0.308 120.175 120.500 -0.028 0.000 3.080 76 R HA 0.636 4.976 4.340 -0.000 0.000 0.248 76 R C 1.119 177.384 176.300 -0.057 0.000 1.324 76 R CA -0.948 55.126 56.100 -0.043 0.000 1.036 76 R CB 1.193 31.470 30.300 -0.038 0.000 1.360 76 R HN 0.680 nan 8.270 nan 0.000 0.479 77 R N -0.488 119.970 120.500 -0.070 0.000 2.696 77 R HA 0.273 4.613 4.340 -0.000 0.000 0.218 77 R C 0.042 176.260 176.300 -0.136 0.000 1.202 77 R CA 0.419 56.457 56.100 -0.104 0.000 1.043 77 R CB 0.382 30.624 30.300 -0.097 0.000 1.292 77 R HN 0.562 nan 8.270 nan 0.000 0.521 78 S N -1.504 114.074 115.700 -0.204 0.000 3.718 78 S HA 0.047 4.517 4.470 -0.000 0.000 0.238 78 S C -1.272 173.145 174.600 -0.306 0.000 1.136 78 S CA 0.232 58.270 58.200 -0.271 0.000 0.950 78 S CB 0.065 63.010 63.200 -0.424 0.000 1.096 78 S HN 0.943 nan 8.310 nan 0.000 0.467 79 D N -0.826 119.341 120.400 -0.388 0.000 10.820 79 D HA -0.146 4.494 4.640 -0.000 0.000 0.345 79 D C -0.756 175.409 176.300 -0.225 0.000 3.128 79 D CA 0.570 54.418 54.000 -0.253 0.000 2.682 79 D CB -0.906 39.841 40.800 -0.089 0.000 1.197 79 D HN 0.350 nan 8.370 nan 0.000 0.939 80 W N 1.593 122.897 121.300 0.006 0.000 3.840 80 W HA 0.642 5.302 4.660 -0.000 0.000 0.391 80 W C -0.367 176.146 176.519 -0.011 0.000 1.711 80 W CA -0.193 57.151 57.345 -0.003 0.000 1.288 80 W CB -0.071 29.387 29.460 -0.003 0.000 1.593 80 W HN 0.861 nan 8.180 nan 0.000 0.629 81 K N 1.784 122.340 120.400 0.261 0.000 2.323 81 K HA 0.106 4.426 4.320 -0.000 0.000 0.360 81 K C -0.791 175.802 176.600 -0.011 0.000 1.549 81 K CA -0.324 56.024 56.287 0.102 0.000 1.091 81 K CB 0.706 33.249 32.500 0.071 0.000 1.414 81 K HN 0.268 nan 8.250 nan 0.000 0.485 82 K N 1.546 121.926 120.400 -0.033 0.000 2.149 82 K HA 0.634 4.954 4.320 -0.000 0.000 0.245 82 K C -0.941 175.589 176.600 -0.116 0.000 1.024 82 K CA 0.280 56.459 56.287 -0.180 0.000 0.899 82 K CB 0.969 33.372 32.500 -0.162 0.000 1.038 82 K HN 0.561 nan 8.250 nan 0.000 0.496 83 A N 2.606 125.308 122.820 -0.197 0.000 2.538 83 A HA 0.226 4.546 4.320 -0.000 0.000 0.293 83 A C -0.827 176.692 177.584 -0.108 0.000 1.065 83 A CA -0.709 51.285 52.037 -0.071 0.000 0.936 83 A CB -0.104 18.861 19.000 -0.058 0.000 1.481 83 A HN 0.746 nan 8.150 nan 0.000 0.394 84 Y N 2.386 122.654 120.300 -0.055 0.000 2.070 84 Y HA 0.064 4.614 4.550 0.000 0.000 0.279 84 Y C 1.752 177.617 175.900 -0.059 0.000 1.134 84 Y CA 2.136 60.206 58.100 -0.049 0.000 1.113 84 Y CB -0.315 38.128 38.460 -0.028 0.000 0.981 84 Y HN 1.701 nan 8.280 nan 0.000 0.487 85 V N 0.156 120.151 119.914 0.135 0.000 3.619 85 V HA -0.207 3.913 4.120 -0.000 0.000 0.515 85 V C -0.446 175.664 176.094 0.027 0.000 0.682 85 V CA -0.390 61.936 62.300 0.044 0.000 2.068 85 V CB -1.772 30.046 31.823 -0.009 0.000 2.485 85 V HN 0.631 nan 8.190 nan 0.000 0.512 86 T N 5.571 120.135 114.554 0.016 0.000 2.912 86 T HA 0.877 5.227 4.350 -0.000 0.000 0.280 86 T C 0.473 175.165 174.700 -0.012 0.000 0.989 86 T CA -0.286 61.817 62.100 0.005 0.000 0.995 86 T CB 2.131 71.002 68.868 0.005 0.000 1.077 86 T HN 0.962 nan 8.240 nan 0.000 0.531 87 L N -0.391 120.823 121.223 -0.014 0.000 3.776 87 L HA 0.653 4.993 4.340 -0.000 0.000 0.190 87 L C 0.744 177.610 176.870 -0.007 0.000 1.238 87 L CA 0.130 54.960 54.840 -0.017 0.000 1.153 87 L CB -1.091 40.950 42.059 -0.029 0.000 1.662 87 L HN 0.927 nan 8.230 nan 0.000 0.759 88 K N -1.420 118.976 120.400 -0.005 0.000 1.710 88 K HA 0.215 4.535 4.320 -0.000 0.000 0.264 88 K C -0.322 176.278 176.600 0.000 0.000 0.680 88 K CA 0.019 56.306 56.287 -0.001 0.000 0.412 88 K CB 0.805 33.306 32.500 0.003 0.000 2.242 88 K HN 0.096 nan 8.250 nan 0.000 0.759 89 E N -0.894 119.308 120.200 0.003 0.000 3.701 89 E HA 0.186 4.536 4.350 -0.000 0.000 0.206 89 E C 1.018 177.622 176.600 0.007 0.000 1.229 89 E CA 0.365 56.767 56.400 0.003 0.000 1.573 89 E CB -0.404 29.297 29.700 0.003 0.000 1.449 89 E HN 0.564 nan 8.360 nan 0.000 0.618 90 G N 1.666 110.471 108.800 0.008 0.000 2.959 90 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.203 90 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.203 90 G C -0.136 174.774 174.900 0.017 0.000 1.176 90 G CA 0.326 45.433 45.100 0.012 0.000 0.860 90 G HN 0.189 nan 8.290 nan 0.000 0.507 91 Q N 0.293 120.103 119.800 0.016 0.000 2.932 91 Q HA 0.343 4.683 4.340 -0.000 0.000 0.248 91 Q C -0.772 175.242 176.000 0.022 0.000 0.982 91 Q CA -0.932 54.885 55.803 0.023 0.000 0.730 91 Q CB 0.488 29.240 28.738 0.024 0.000 1.249 91 Q HN 0.025 nan 8.270 nan 0.000 0.476 92 N N 1.485 120.200 118.700 0.025 0.000 2.229 92 N HA 0.040 4.780 4.740 -0.000 0.000 0.242 92 N C 1.024 176.552 175.510 0.030 0.000 1.327 92 N CA -0.349 52.712 53.050 0.020 0.000 0.896 92 N CB 0.458 38.955 38.487 0.017 0.000 1.129 92 N HN 0.426 nan 8.380 nan 0.000 0.490 93 L N 0.062 121.298 121.223 0.022 0.000 2.191 93 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 93 L C 0.313 177.222 176.870 0.066 0.000 1.103 93 L CA 1.234 56.095 54.840 0.035 0.000 0.769 93 L CB -1.915 40.154 42.059 0.017 0.000 0.908 93 L HN 0.566 nan 8.230 nan 0.000 0.438 94 D N -1.570 118.866 120.400 0.060 0.000 3.347 94 D HA -0.289 4.351 4.640 -0.000 0.000 0.234 94 D C -0.056 176.307 176.300 0.105 0.000 1.753 94 D CA 1.212 55.280 54.000 0.113 0.000 1.103 94 D CB -0.683 40.226 40.800 0.183 0.000 0.762 94 D HN -0.017 nan 8.370 nan 0.000 0.910 95 F N 0.313 120.278 119.950 0.025 0.000 2.518 95 F HA 0.399 4.926 4.527 -0.000 0.000 0.375 95 F C 0.975 176.794 175.800 0.033 0.000 1.097 95 F CA 0.411 58.425 58.000 0.023 0.000 1.108 95 F CB -0.058 38.952 39.000 0.016 0.000 1.078 95 F HN 0.225 nan 8.300 nan 0.000 0.564 96 V N 2.080 122.056 119.914 0.104 0.000 3.307 96 V HA 0.743 4.863 4.120 -0.000 0.000 0.283 96 V C -0.838 175.284 176.094 0.048 0.000 1.618 96 V CA -0.696 61.664 62.300 0.100 0.000 1.052 96 V CB 2.206 34.108 31.823 0.131 0.000 1.200 96 V HN 0.645 nan 8.190 nan 0.000 0.468 97 G N 1.206 110.040 108.800 0.057 0.000 2.384 97 G HA2 0.618 4.578 3.960 -0.000 0.000 0.316 97 G HA3 0.618 4.578 3.960 -0.000 0.000 0.316 97 G C 0.049 174.972 174.900 0.038 0.000 1.160 97 G CA 0.086 45.206 45.100 0.033 0.000 0.936 97 G HN 1.356 nan 8.290 nan 0.000 0.455 98 G N 0.258 109.068 108.800 0.017 0.000 2.503 98 G HA2 0.717 4.677 3.960 -0.000 0.000 0.257 98 G HA3 0.717 4.677 3.960 -0.000 0.000 0.257 98 G C 0.028 174.935 174.900 0.011 0.000 1.214 98 G CA 0.532 45.640 45.100 0.013 0.000 0.839 98 G HN 1.301 nan 8.290 nan 0.000 0.559 99 A N 0.000 122.826 122.820 0.010 0.000 2.254 99 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 99 A CA 0.000 52.040 52.037 0.005 0.000 0.836 99 A CB 0.000 19.008 19.000 0.013 0.000 0.831 99 A HN 0.000 nan 8.150 nan 0.000 0.486