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 1xlp_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 K N 1.433 121.821 120.400 -0.019 0.000 2.218 2 K HA 0.710 5.030 4.320 0.000 0.000 0.276 2 K C -0.698 175.849 176.600 -0.089 0.000 1.022 2 K CA -0.418 55.849 56.287 -0.034 0.000 0.946 2 K CB 1.067 33.552 32.500 -0.026 0.000 1.000 2 K HN 0.471 nan 8.250 nan 0.000 0.468 3 V N 2.047 121.904 119.914 -0.095 0.000 2.808 3 V HA 0.328 4.448 4.120 0.000 0.000 0.308 3 V C -0.701 175.272 176.094 -0.201 0.000 1.099 3 V CA -1.065 61.103 62.300 -0.220 0.000 0.920 3 V CB 2.367 34.047 31.823 -0.238 0.000 1.014 3 V HN 0.387 nan 8.190 nan 0.000 0.425 4 V N 4.537 124.267 119.914 -0.307 0.000 2.378 4 V HA 0.457 4.577 4.120 0.000 0.000 0.288 4 V C -1.227 174.708 176.094 -0.264 0.000 1.016 4 V CA -0.671 61.523 62.300 -0.178 0.000 0.840 4 V CB 1.341 33.091 31.823 -0.122 0.000 0.994 4 V HN 0.764 nan 8.190 nan 0.000 0.431 5 Y N 3.549 123.799 120.300 -0.083 0.000 2.434 5 Y HA 0.468 5.018 4.550 0.000 0.000 0.341 5 Y C 0.255 176.111 175.900 -0.074 0.000 0.965 5 Y CA -0.773 57.274 58.100 -0.088 0.000 1.205 5 Y CB 1.466 39.863 38.460 -0.104 0.000 1.121 5 Y HN 0.386 nan 8.280 nan 0.000 0.507 6 V N 4.146 124.088 119.914 0.046 0.000 2.334 6 V HA 0.170 4.290 4.120 0.000 0.000 0.267 6 V C 0.391 176.506 176.094 0.034 0.000 1.040 6 V CA -0.810 61.506 62.300 0.028 0.000 0.866 6 V CB 0.535 32.362 31.823 0.007 0.000 1.019 6 V HN 0.877 nan 8.190 nan 0.000 0.468 7 S N 3.226 118.939 115.700 0.021 0.000 2.576 7 S HA -0.020 4.450 4.470 0.000 0.000 0.272 7 S C 1.327 175.972 174.600 0.075 0.000 1.352 7 S CA 0.400 58.615 58.200 0.025 0.000 1.021 7 S CB 0.325 63.531 63.200 0.010 0.000 0.887 7 S HN 0.855 nan 8.310 nan 0.000 0.542 8 H N 1.168 120.256 119.070 0.029 0.000 2.492 8 H HA -0.122 4.434 4.556 0.000 0.000 0.296 8 H C 1.223 176.577 175.328 0.044 0.000 1.095 8 H CA 2.276 58.352 56.048 0.047 0.000 1.281 8 H CB -0.159 29.639 29.762 0.060 0.000 1.374 8 H HN 0.821 nan 8.280 nan 0.000 0.545 9 D N -1.469 118.933 120.400 0.004 0.000 2.358 9 D HA 0.124 4.764 4.640 0.000 0.000 0.224 9 D C 1.558 177.829 176.300 -0.048 0.000 1.123 9 D CA 0.534 54.503 54.000 -0.051 0.000 0.833 9 D CB -0.388 40.439 40.800 0.046 0.000 0.946 9 D HN 0.530 nan 8.370 nan 0.000 0.505 10 G N -0.121 108.649 108.800 -0.049 0.000 2.213 10 G HA2 -0.263 3.697 3.960 0.000 0.000 0.236 10 G HA3 -0.263 3.697 3.960 0.000 0.000 0.236 10 G C 0.446 175.344 174.900 -0.004 0.000 0.991 10 G CA 0.175 45.256 45.100 -0.031 0.000 0.629 10 G HN 0.430 nan 8.290 nan 0.000 0.517 11 T N 2.355 116.918 114.554 0.014 0.000 2.817 11 T HA 0.414 4.764 4.350 0.000 0.000 0.295 11 T C 0.685 175.397 174.700 0.020 0.000 0.958 11 T CA 0.184 62.298 62.100 0.022 0.000 1.157 11 T CB 0.610 69.502 68.868 0.040 0.000 0.898 11 T HN 0.393 nan 8.240 nan 0.000 0.536 12 R N 3.432 123.943 120.500 0.018 0.000 2.202 12 R HA 0.347 4.687 4.340 0.000 0.000 0.334 12 R C 0.031 176.349 176.300 0.030 0.000 1.036 12 R CA -0.446 55.666 56.100 0.019 0.000 0.878 12 R CB 0.900 31.205 30.300 0.009 0.000 1.067 12 R HN 0.463 nan 8.270 nan 0.000 0.457 13 R N 1.943 122.474 120.500 0.051 0.000 2.288 13 R HA 0.131 4.471 4.340 0.000 0.000 0.326 13 R C -0.524 175.840 176.300 0.106 0.000 0.959 13 R CA -0.481 55.656 56.100 0.061 0.000 0.834 13 R CB 1.666 31.989 30.300 0.038 0.000 1.157 13 R HN 0.532 nan 8.270 nan 0.000 0.470 14 E N 4.704 124.944 120.200 0.067 0.000 2.216 14 E HA 0.363 4.713 4.350 0.000 0.000 0.279 14 E C -0.971 175.674 176.600 0.075 0.000 0.997 14 E CA -0.472 55.967 56.400 0.065 0.000 0.817 14 E CB 0.881 30.596 29.700 0.026 0.000 1.096 14 E HN 0.400 nan 8.360 nan 0.000 0.393 15 L N 2.955 124.240 121.223 0.102 0.000 2.388 15 L HA 0.363 4.703 4.340 0.000 0.000 0.264 15 L C -0.604 176.301 176.870 0.058 0.000 0.998 15 L CA -1.078 53.814 54.840 0.086 0.000 0.817 15 L CB 2.112 44.254 42.059 0.139 0.000 1.338 15 L HN 0.572 nan 8.230 nan 0.000 0.414 16 D N 1.970 122.391 120.400 0.036 0.000 2.359 16 D HA 0.337 4.977 4.640 0.000 0.000 0.230 16 D C -1.118 175.198 176.300 0.027 0.000 1.118 16 D CA -0.188 53.826 54.000 0.023 0.000 0.844 16 D CB 1.780 42.589 40.800 0.015 0.000 1.059 16 D HN 0.070 nan 8.370 nan 0.000 0.493 17 V N 3.230 123.160 119.914 0.025 0.000 2.398 17 V HA 0.512 4.632 4.120 0.000 0.000 0.286 17 V C 0.751 176.853 176.094 0.013 0.000 1.026 17 V CA -1.016 61.299 62.300 0.026 0.000 0.868 17 V CB 1.167 33.013 31.823 0.037 0.000 0.982 17 V HN 0.702 nan 8.190 nan 0.000 0.443 18 A N 3.776 126.603 122.820 0.012 0.000 2.407 18 A HA 0.366 4.686 4.320 0.000 0.000 0.248 18 A C 0.172 177.760 177.584 0.007 0.000 1.082 18 A CA -0.471 51.571 52.037 0.009 0.000 0.785 18 A CB -0.007 18.997 19.000 0.008 0.000 1.020 18 A HN 0.840 nan 8.150 nan 0.000 0.489 19 D N 0.450 120.854 120.400 0.006 0.000 2.443 19 D HA 0.331 4.971 4.640 0.000 0.000 0.234 19 D C 1.434 177.737 176.300 0.005 0.000 1.172 19 D CA 1.884 55.887 54.000 0.005 0.000 0.878 19 D CB 0.225 41.028 40.800 0.006 0.000 1.204 19 D HN 1.168 nan 8.370 nan 0.000 0.453 20 G N -0.038 108.765 108.800 0.005 0.000 2.189 20 G HA2 -0.257 3.703 3.960 0.000 0.000 0.267 20 G HA3 -0.257 3.703 3.960 0.000 0.000 0.267 20 G C 0.254 175.157 174.900 0.005 0.000 0.975 20 G CA 0.457 45.560 45.100 0.005 0.000 0.644 20 G HN 0.491 nan 8.290 nan 0.000 0.537 21 V N 1.718 121.636 119.914 0.007 0.000 2.481 21 V HA 0.651 4.771 4.120 0.000 0.000 0.286 21 V C 1.038 177.140 176.094 0.013 0.000 1.042 21 V CA -0.053 62.253 62.300 0.010 0.000 0.928 21 V CB 1.655 33.486 31.823 0.013 0.000 0.986 21 V HN 0.901 nan 8.190 nan 0.000 0.462 22 S N 5.005 120.712 115.700 0.013 0.000 2.603 22 S HA 0.367 4.837 4.470 0.000 0.000 0.268 22 S C 1.027 175.650 174.600 0.037 0.000 1.317 22 S CA -0.557 57.652 58.200 0.015 0.000 1.012 22 S CB 0.702 63.907 63.200 0.009 0.000 0.926 22 S HN 0.534 nan 8.310 nan 0.000 0.539 23 L N 1.433 122.683 121.223 0.044 0.000 2.131 23 L HA -0.112 4.228 4.340 0.000 0.000 0.210 23 L C 2.796 179.757 176.870 0.152 0.000 1.092 23 L CA 1.233 56.144 54.840 0.118 0.000 0.759 23 L CB -0.575 41.514 42.059 0.049 0.000 0.903 23 L HN 0.763 nan 8.230 nan 0.000 0.435 24 M N 0.205 119.845 119.600 0.066 0.000 2.067 24 M HA -0.259 4.221 4.480 0.000 0.000 0.260 24 M C 2.229 178.527 176.300 -0.003 0.000 1.069 24 M CA 1.923 57.237 55.300 0.024 0.000 1.117 24 M CB -0.629 31.970 32.600 -0.003 0.000 1.334 24 M HN 0.298 nan 8.290 nan 0.000 0.407 25 Q N -0.351 119.452 119.800 0.004 0.000 2.061 25 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 25 Q C 1.926 177.915 176.000 -0.018 0.000 0.984 25 Q CA 2.460 58.259 55.803 -0.007 0.000 0.846 25 Q CB -0.209 28.530 28.738 0.001 0.000 0.902 25 Q HN 0.653 nan 8.270 nan 0.000 0.421 26 A N 0.547 123.368 122.820 0.002 0.000 1.902 26 A HA -0.131 4.189 4.320 0.000 0.000 0.217 26 A C 2.245 179.757 177.584 -0.119 0.000 1.181 26 A CA 1.691 53.721 52.037 -0.012 0.000 0.623 26 A CB -0.994 18.046 19.000 0.067 0.000 0.818 26 A HN 0.572 nan 8.150 nan 0.000 0.443 27 A N 0.033 122.738 122.820 -0.193 0.000 1.851 27 A HA -0.071 4.249 4.320 0.000 0.000 0.216 27 A C 2.276 179.705 177.584 -0.259 0.000 1.195 27 A CA 2.502 54.274 52.037 -0.441 0.000 0.622 27 A CB -1.398 17.360 19.000 -0.404 0.000 0.831 27 A HN 1.195 nan 8.150 nan 0.000 0.444 28 V N -1.223 118.606 119.914 -0.142 0.000 3.078 28 V HA -0.055 4.065 4.120 0.000 0.000 0.265 28 V C 1.870 177.928 176.094 -0.059 0.000 1.122 28 V CA 2.115 64.366 62.300 -0.083 0.000 1.141 28 V CB -0.876 30.922 31.823 -0.042 0.000 0.735 28 V HN 0.753 nan 8.190 nan 0.000 0.498 29 S N -0.964 114.696 115.700 -0.066 0.000 2.540 29 S HA 0.244 4.714 4.470 0.000 0.000 0.218 29 S C 0.837 175.407 174.600 -0.050 0.000 0.977 29 S CA -0.100 58.075 58.200 -0.042 0.000 0.918 29 S CB -0.428 62.755 63.200 -0.029 0.000 0.806 29 S HN 0.626 nan 8.310 nan 0.000 0.496 30 N N 0.984 119.633 118.700 -0.085 0.000 2.517 30 N HA 0.258 4.998 4.740 0.000 0.000 0.285 30 N C 0.720 176.176 175.510 -0.090 0.000 1.528 30 N CA 0.480 53.480 53.050 -0.083 0.000 0.892 30 N CB 0.951 39.379 38.487 -0.099 0.000 1.356 30 N HN 0.548 nan 8.380 nan 0.000 0.495 31 G N 0.867 109.632 108.800 -0.058 0.000 2.168 31 G HA2 -0.253 3.707 3.960 0.000 0.000 0.263 31 G HA3 -0.253 3.707 3.960 0.000 0.000 0.263 31 G C 0.228 175.096 174.900 -0.053 0.000 0.977 31 G CA -0.210 44.882 45.100 -0.014 0.000 0.659 31 G HN 0.331 nan 8.290 nan 0.000 0.533 32 I N 2.671 123.122 120.570 -0.198 0.000 2.366 32 I HA 0.146 4.316 4.170 0.000 0.000 0.302 32 I C 1.819 177.757 176.117 -0.298 0.000 1.194 32 I CA -0.618 60.468 61.300 -0.357 0.000 1.667 32 I CB -1.666 36.010 38.000 -0.542 0.000 1.501 32 I HN 0.400 nan 8.210 nan 0.000 0.776 33 Y N 3.064 123.326 120.300 -0.063 0.000 2.384 33 Y HA -0.199 4.351 4.550 0.000 0.000 0.289 33 Y C 1.515 177.406 175.900 -0.015 0.000 1.152 33 Y CA 0.915 58.999 58.100 -0.027 0.000 1.258 33 Y CB -1.017 37.439 38.460 -0.007 0.000 0.979 33 Y HN 0.494 nan 8.280 nan 0.000 0.549 34 D N 0.679 120.829 120.400 -0.417 0.000 2.352 34 D HA 0.028 4.668 4.640 0.000 0.000 0.232 34 D C 0.108 176.348 176.300 -0.099 0.000 1.055 34 D CA 0.355 54.275 54.000 -0.134 0.000 0.891 34 D CB -0.375 40.301 40.800 -0.207 0.000 0.897 34 D HN 0.485 nan 8.370 nan 0.000 0.529 35 I N 0.592 121.094 120.570 -0.114 0.000 2.418 35 I HA 0.083 4.253 4.170 0.000 0.000 0.287 35 I C 0.767 176.842 176.117 -0.070 0.000 1.008 35 I CA -0.793 60.446 61.300 -0.101 0.000 1.104 35 I CB 2.649 40.585 38.000 -0.108 0.000 1.264 35 I HN -0.305 nan 8.210 nan 0.000 0.438 36 V N 3.980 123.837 119.914 -0.095 0.000 2.436 36 V HA 0.130 4.250 4.120 0.000 0.000 0.240 36 V C 1.529 177.593 176.094 -0.052 0.000 1.040 36 V CA 0.998 63.266 62.300 -0.054 0.000 1.052 36 V CB -0.532 31.214 31.823 -0.128 0.000 0.707 36 V HN 1.106 nan 8.190 nan 0.000 0.469 37 G N 1.189 109.926 108.800 -0.105 0.000 2.273 37 G HA2 -0.360 3.600 3.960 0.000 0.000 0.280 37 G HA3 -0.360 3.600 3.960 0.000 0.000 0.280 37 G C 0.447 175.325 174.900 -0.036 0.000 1.047 37 G CA 0.895 45.953 45.100 -0.070 0.000 0.869 37 G HN 0.516 nan 8.290 nan 0.000 0.502 38 D N -0.505 119.867 120.400 -0.047 0.000 2.133 38 D HA -0.195 4.445 4.640 0.000 0.000 0.192 38 D C 2.730 179.060 176.300 0.050 0.000 1.001 38 D CA 2.468 56.501 54.000 0.056 0.000 0.844 38 D CB -0.477 40.405 40.800 0.136 0.000 0.944 38 D HN 0.954 nan 8.370 nan 0.000 0.447 39 C N -1.348 117.958 119.300 0.010 0.000 2.472 39 C HA 0.471 4.931 4.460 0.000 0.000 0.278 39 C C 2.061 177.057 174.990 0.010 0.000 1.447 39 C CA 0.479 59.507 59.018 0.016 0.000 1.773 39 C CB -0.893 26.847 27.740 -0.001 0.000 1.793 39 C HN 0.523 nan 8.230 nan 0.000 0.544 40 G N -0.135 108.667 108.800 0.004 0.000 2.157 40 G HA2 0.269 4.229 3.960 0.000 0.000 0.248 40 G HA3 0.269 4.229 3.960 0.000 0.000 0.248 40 G C 0.997 175.895 174.900 -0.004 0.000 0.979 40 G CA 0.554 45.656 45.100 0.003 0.000 0.650 40 G HN 2.256 nan 8.290 nan 0.000 0.529 41 G N -1.229 107.564 108.800 -0.011 0.000 2.173 41 G HA2 0.180 4.140 3.960 0.000 0.000 0.174 41 G HA3 0.180 4.140 3.960 0.000 0.000 0.174 41 G C 0.721 175.614 174.900 -0.011 0.000 1.025 41 G CA 1.203 46.295 45.100 -0.013 0.000 0.706 41 G HN 2.220 nan 8.290 nan 0.000 0.499 42 S N -1.050 114.643 115.700 -0.011 0.000 2.601 42 S HA 0.625 5.095 4.470 0.000 0.000 0.244 42 S C 1.437 176.028 174.600 -0.014 0.000 1.001 42 S CA 1.087 59.282 58.200 -0.009 0.000 0.984 42 S CB 0.728 63.925 63.200 -0.004 0.000 0.842 42 S HN 2.269 nan 8.310 nan 0.000 0.474 43 A N 0.294 123.101 122.820 -0.021 0.000 2.791 43 A HA -0.164 4.156 4.320 0.000 0.000 0.292 43 A C 1.125 178.693 177.584 -0.027 0.000 1.487 43 A CA 0.902 52.922 52.037 -0.028 0.000 0.760 43 A CB -2.506 16.480 19.000 -0.023 0.000 1.031 43 A HN 0.699 nan 8.150 nan 0.000 0.503 44 S N -1.845 113.840 115.700 -0.025 0.000 2.578 44 S HA 0.365 4.835 4.470 0.000 0.000 0.231 44 S C 0.616 175.203 174.600 -0.022 0.000 0.994 44 S CA 0.453 58.643 58.200 -0.016 0.000 0.956 44 S CB -0.088 63.110 63.200 -0.003 0.000 0.870 44 S HN 1.784 nan 8.310 nan 0.000 0.494 45 C N -1.084 118.186 119.300 -0.049 0.000 3.335 45 C HA 0.954 5.414 4.460 0.000 0.000 0.356 45 C C 0.305 175.223 174.990 -0.120 0.000 1.570 45 C CA -0.439 58.531 59.018 -0.079 0.000 1.271 45 C CB 1.040 28.716 27.740 -0.106 0.000 1.873 45 C HN 0.134 nan 8.230 nan 0.000 0.439 46 A N -0.244 122.471 122.820 -0.175 0.000 2.610 46 A HA 0.424 4.744 4.320 0.000 0.000 0.291 46 A C 1.044 178.483 177.584 -0.241 0.000 1.116 46 A CA 0.776 52.702 52.037 -0.185 0.000 0.963 46 A CB -0.755 18.146 19.000 -0.165 0.000 1.220 46 A HN 1.588 nan 8.150 nan 0.000 0.530 47 T N -3.335 111.018 114.554 -0.336 0.000 3.188 47 T HA 0.084 4.434 4.350 0.000 0.000 0.250 47 T C 0.872 175.417 174.700 -0.257 0.000 1.077 47 T CA 0.650 62.486 62.100 -0.441 0.000 0.967 47 T CB -1.300 67.092 68.868 -0.794 0.000 1.006 47 T HN 0.922 nan 8.240 nan 0.000 0.552 48 C N -0.032 119.176 119.300 -0.152 0.000 2.969 48 C HA 0.448 4.908 4.460 0.000 0.000 0.260 48 C C 0.603 175.566 174.990 -0.044 0.000 1.618 48 C CA -1.487 57.476 59.018 -0.093 0.000 1.774 48 C CB -2.292 25.406 27.740 -0.071 0.000 3.063 48 C HN 0.684 nan 8.230 nan 0.000 0.506 49 H N 1.632 120.588 119.070 -0.190 0.000 2.886 49 H HA 0.461 5.017 4.556 0.000 0.000 0.329 49 H C -0.167 174.990 175.328 -0.284 0.000 1.044 49 H CA 1.083 56.994 56.048 -0.229 0.000 1.456 49 H CB 1.063 30.676 29.762 -0.248 0.000 1.464 49 H HN 0.619 nan 8.280 nan 0.000 0.573 50 V N 2.861 122.590 119.914 -0.309 0.000 3.216 50 V HA 0.338 4.458 4.120 0.000 0.000 0.302 50 V C -1.811 173.996 176.094 -0.477 0.000 1.286 50 V CA -1.124 60.894 62.300 -0.470 0.000 1.048 50 V CB 1.630 33.348 31.823 -0.175 0.000 1.081 50 V HN 0.674 nan 8.190 nan 0.000 0.442 51 Y N 1.070 121.305 120.300 -0.109 0.000 2.369 51 Y HA 0.669 5.219 4.550 0.000 0.000 0.337 51 Y C 0.312 176.195 175.900 -0.030 0.000 0.961 51 Y CA -0.971 57.104 58.100 -0.042 0.000 1.186 51 Y CB 1.833 40.265 38.460 -0.046 0.000 1.139 51 Y HN 0.546 nan 8.280 nan 0.000 0.494 52 V N 4.229 124.214 119.914 0.119 0.000 2.508 52 V HA -0.044 4.076 4.120 0.000 0.000 0.281 52 V C 0.519 176.679 176.094 0.110 0.000 1.041 52 V CA -0.773 61.569 62.300 0.070 0.000 1.016 52 V CB 0.569 32.430 31.823 0.062 0.000 0.984 52 V HN 0.767 nan 8.190 nan 0.000 0.478 53 N N 4.469 123.236 118.700 0.110 0.000 2.412 53 N HA -0.053 4.687 4.740 0.000 0.000 0.258 53 N C 1.056 176.683 175.510 0.196 0.000 1.236 53 N CA -0.140 53.006 53.050 0.160 0.000 0.882 53 N CB 0.857 39.471 38.487 0.211 0.000 1.066 53 N HN 0.613 nan 8.380 nan 0.000 0.465 54 E N 2.883 123.149 120.200 0.110 0.000 2.448 54 E HA -0.157 4.193 4.350 0.000 0.000 0.203 54 E C 1.036 177.644 176.600 0.014 0.000 1.046 54 E CA 0.540 56.978 56.400 0.063 0.000 0.871 54 E CB -0.137 29.581 29.700 0.029 0.000 0.790 54 E HN 0.662 nan 8.360 nan 0.000 0.545 55 A N -0.825 121.994 122.820 -0.003 0.000 2.218 55 A HA 0.059 4.379 4.320 0.000 0.000 0.209 55 A C 1.257 178.520 177.584 -0.536 0.000 1.168 55 A CA 0.257 52.130 52.037 -0.274 0.000 0.804 55 A CB -0.073 18.698 19.000 -0.381 0.000 0.834 55 A HN 0.131 nan 8.150 nan 0.000 0.482 56 F N -1.092 118.850 119.950 -0.014 0.000 2.784 56 F HA 0.062 4.589 4.527 0.000 0.000 0.323 56 F C 2.330 178.123 175.800 -0.012 0.000 1.085 56 F CA 0.773 58.763 58.000 -0.017 0.000 1.196 56 F CB -0.260 38.724 39.000 -0.027 0.000 1.053 56 F HN 0.183 nan 8.300 nan 0.000 0.578 57 T N -1.824 112.815 114.554 0.140 0.000 2.897 57 T HA -0.217 4.134 4.350 0.000 0.000 0.271 57 T C 1.476 176.207 174.700 0.052 0.000 1.084 57 T CA 1.699 63.851 62.100 0.088 0.000 1.123 57 T CB -0.441 68.468 68.868 0.068 0.000 0.865 57 T HN 0.403 nan 8.240 nan 0.000 0.496 58 D N 1.353 121.770 120.400 0.028 0.000 2.249 58 D HA -0.043 4.597 4.640 0.000 0.000 0.205 58 D C 1.767 178.076 176.300 0.015 0.000 0.962 58 D CA 0.501 54.507 54.000 0.009 0.000 0.860 58 D CB -0.244 40.546 40.800 -0.017 0.000 0.955 58 D HN 0.389 nan 8.370 nan 0.000 0.505 59 K N 0.447 120.866 120.400 0.031 0.000 2.418 59 K HA 0.134 4.454 4.320 0.000 0.000 0.195 59 K C 0.456 177.088 176.600 0.054 0.000 1.035 59 K CA -0.003 56.309 56.287 0.042 0.000 1.003 59 K CB 0.996 33.536 32.500 0.066 0.000 0.793 59 K HN 0.008 nan 8.250 nan 0.000 0.494 60 V N 3.201 123.151 119.914 0.060 0.000 2.607 60 V HA 0.135 4.255 4.120 0.000 0.000 0.289 60 V C -2.203 173.908 176.094 0.028 0.000 1.053 60 V CA -1.903 60.424 62.300 0.045 0.000 0.996 60 V CB 0.969 32.820 31.823 0.047 0.000 0.995 60 V HN 0.034 nan 8.190 nan 0.000 0.476 61 P HA 0.247 nan 4.420 nan 0.000 0.271 61 P C -0.268 177.039 177.300 0.013 0.000 1.216 61 P CA 0.014 63.122 63.100 0.014 0.000 0.776 61 P CB 0.482 32.188 31.700 0.010 0.000 0.881 62 A N 3.126 125.953 122.820 0.011 0.000 2.507 62 A HA 0.392 4.712 4.320 0.000 0.000 0.235 62 A C 0.562 178.150 177.584 0.006 0.000 1.070 62 A CA 0.133 52.176 52.037 0.010 0.000 0.768 62 A CB -0.403 18.602 19.000 0.008 0.000 1.011 62 A HN 0.616 nan 8.150 nan 0.000 0.502 63 A N 2.459 125.282 122.820 0.006 0.000 2.488 63 A HA 0.430 4.750 4.320 0.000 0.000 0.249 63 A C 0.667 178.250 177.584 -0.002 0.000 1.083 63 A CA -0.025 52.012 52.037 -0.000 0.000 0.768 63 A CB -0.524 18.474 19.000 -0.002 0.000 1.017 63 A HN 1.145 nan 8.150 nan 0.000 0.496 64 N N 1.620 120.317 118.700 -0.005 0.000 2.294 64 N HA 0.097 4.837 4.740 0.000 0.000 0.248 64 N C 0.664 176.170 175.510 -0.007 0.000 1.300 64 N CA 0.108 53.155 53.050 -0.005 0.000 0.925 64 N CB 0.223 38.708 38.487 -0.005 0.000 1.188 64 N HN 0.603 nan 8.380 nan 0.000 0.512 65 E N -0.160 120.036 120.200 -0.006 0.000 2.070 65 E HA -0.221 4.129 4.350 0.000 0.000 0.197 65 E C 1.864 178.457 176.600 -0.011 0.000 1.004 65 E CA 1.434 57.829 56.400 -0.007 0.000 0.805 65 E CB -0.177 29.519 29.700 -0.006 0.000 0.744 65 E HN 0.631 nan 8.360 nan 0.000 0.451 66 R N 0.230 120.723 120.500 -0.011 0.000 2.080 66 R HA -0.205 4.135 4.340 0.000 0.000 0.236 66 R C 2.413 178.700 176.300 -0.021 0.000 1.137 66 R CA 1.986 58.078 56.100 -0.014 0.000 0.943 66 R CB -0.342 29.950 30.300 -0.013 0.000 0.846 66 R HN 0.311 nan 8.270 nan 0.000 0.431 67 E N 0.157 120.343 120.200 -0.022 0.000 2.085 67 E HA -0.216 4.134 4.350 0.000 0.000 0.194 67 E C 1.923 178.501 176.600 -0.036 0.000 0.994 67 E CA 1.433 57.814 56.400 -0.032 0.000 0.801 67 E CB -0.024 29.660 29.700 -0.026 0.000 0.743 67 E HN 0.295 nan 8.360 nan 0.000 0.453 68 I N 1.274 121.829 120.570 -0.026 0.000 2.194 68 I HA -0.208 3.962 4.170 0.000 0.000 0.246 68 I C 2.538 178.637 176.117 -0.030 0.000 1.093 68 I CA 1.701 62.986 61.300 -0.025 0.000 1.355 68 I CB -1.674 36.317 38.000 -0.014 0.000 1.046 68 I HN 0.323 nan 8.210 nan 0.000 0.413 69 G N -0.128 108.656 108.800 -0.026 0.000 2.402 69 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 69 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 69 G C 1.662 176.540 174.900 -0.036 0.000 1.162 69 G CA 0.637 45.721 45.100 -0.025 0.000 0.777 69 G HN 0.217 nan 8.290 nan 0.000 0.539 70 M N 0.318 119.892 119.600 -0.044 0.000 2.175 70 M HA 0.243 4.723 4.480 0.000 0.000 0.264 70 M C 2.330 178.576 176.300 -0.089 0.000 1.063 70 M CA 0.859 56.123 55.300 -0.059 0.000 1.119 70 M CB -0.459 32.105 32.600 -0.060 0.000 1.377 70 M HN 0.146 nan 8.290 nan 0.000 0.415 71 L N -0.401 120.761 121.223 -0.101 0.000 2.127 71 L HA -0.228 4.112 4.340 0.000 0.000 0.211 71 L C 2.157 178.947 176.870 -0.133 0.000 1.089 71 L CA 0.924 55.673 54.840 -0.153 0.000 0.757 71 L CB -0.814 41.170 42.059 -0.125 0.000 0.899 71 L HN 0.263 nan 8.230 nan 0.000 0.434 72 E N -0.116 120.037 120.200 -0.078 0.000 2.267 72 E HA -0.175 4.175 4.350 0.000 0.000 0.197 72 E C 2.108 178.677 176.600 -0.053 0.000 0.998 72 E CA 1.464 57.832 56.400 -0.053 0.000 0.830 72 E CB -0.118 29.563 29.700 -0.032 0.000 0.751 72 E HN 0.556 nan 8.360 nan 0.000 0.491 73 S N -0.191 115.470 115.700 -0.066 0.000 2.577 73 S HA 0.080 4.550 4.470 0.000 0.000 0.219 73 S C 0.989 175.548 174.600 -0.069 0.000 0.962 73 S CA -0.153 58.017 58.200 -0.050 0.000 0.921 73 S CB -0.608 62.572 63.200 -0.034 0.000 0.789 73 S HN 0.029 nan 8.310 nan 0.000 0.497 74 V N 1.609 121.444 119.914 -0.132 0.000 2.814 74 V HA 0.208 4.328 4.120 0.000 0.000 0.307 74 V C 1.572 177.645 176.094 -0.036 0.000 1.089 74 V CA 0.474 62.678 62.300 -0.160 0.000 1.212 74 V CB -0.308 31.263 31.823 -0.420 0.000 0.912 74 V HN 0.533 nan 8.190 nan 0.000 0.497 75 T N 1.044 115.605 114.554 0.012 0.000 3.014 75 T HA 0.366 4.716 4.350 0.000 0.000 0.263 75 T C 0.862 175.610 174.700 0.078 0.000 1.078 75 T CA 0.557 62.687 62.100 0.049 0.000 1.135 75 T CB -0.048 68.858 68.868 0.063 0.000 0.895 75 T HN 1.475 nan 8.240 nan 0.000 0.480 76 A N 1.101 123.999 122.820 0.129 0.000 2.240 76 A HA 0.513 4.833 4.320 0.000 0.000 0.292 76 A C 0.175 177.891 177.584 0.219 0.000 1.121 76 A CA -0.744 51.388 52.037 0.159 0.000 0.851 76 A CB 0.261 19.360 19.000 0.164 0.000 1.167 76 A HN 0.482 nan 8.150 nan 0.000 0.503 77 E N -0.364 119.975 120.200 0.233 0.000 2.480 77 E HA 0.117 4.467 4.350 0.000 0.000 0.258 77 E C -1.022 175.787 176.600 0.349 0.000 0.984 77 E CA -0.210 56.320 56.400 0.218 0.000 0.930 77 E CB 0.250 30.036 29.700 0.142 0.000 0.936 77 E HN 0.441 nan 8.360 nan 0.000 0.466 78 L N 5.684 127.037 121.223 0.217 0.000 2.278 78 L HA 0.245 4.585 4.340 0.000 0.000 0.287 78 L C -0.673 176.321 176.870 0.206 0.000 1.072 78 L CA 0.350 55.313 54.840 0.204 0.000 0.819 78 L CB 0.494 42.588 42.059 0.058 0.000 1.176 78 L HN 0.421 nan 8.230 nan 0.000 0.435 79 K N 5.302 125.888 120.400 0.310 0.000 2.258 79 K HA 0.505 4.825 4.320 0.000 0.000 0.236 79 K C -1.944 174.752 176.600 0.161 0.000 1.008 79 K CA -1.634 54.767 56.287 0.190 0.000 0.869 79 K CB 1.098 33.676 32.500 0.131 0.000 1.171 79 K HN 0.252 nan 8.250 nan 0.000 0.447 80 P HA -0.160 nan 4.420 nan 0.000 0.218 80 P C 0.294 177.652 177.300 0.098 0.000 1.148 80 P CA 1.272 64.418 63.100 0.076 0.000 0.822 80 P CB 0.097 31.826 31.700 0.047 0.000 0.784 81 N N -1.810 116.971 118.700 0.135 0.000 2.314 81 N HA 0.034 4.774 4.740 0.000 0.000 0.200 81 N C -0.256 175.380 175.510 0.211 0.000 1.135 81 N CA 0.097 53.236 53.050 0.149 0.000 0.835 81 N CB -0.565 38.003 38.487 0.134 0.000 0.989 81 N HN -0.130 nan 8.380 nan 0.000 0.478 82 S N 1.281 117.137 115.700 0.259 0.000 2.549 82 S HA 0.323 4.793 4.470 0.000 0.000 0.279 82 S C 0.129 174.803 174.600 0.123 0.000 1.321 82 S CA -0.303 58.062 58.200 0.274 0.000 1.054 82 S CB 0.796 64.202 63.200 0.343 0.000 0.899 82 S HN 0.238 nan 8.310 nan 0.000 0.497 83 R N 1.489 122.053 120.500 0.106 0.000 2.707 83 R HA 0.368 4.708 4.340 0.000 0.000 0.272 83 R C -1.364 174.953 176.300 0.029 0.000 1.011 83 R CA -0.708 55.415 56.100 0.039 0.000 0.893 83 R CB 0.989 31.305 30.300 0.025 0.000 1.233 83 R HN 0.538 nan 8.270 nan 0.000 0.464 84 L N 2.485 123.701 121.223 -0.012 0.000 2.282 84 L HA 0.176 4.516 4.340 0.000 0.000 0.287 84 L C 1.747 178.606 176.870 -0.019 0.000 1.075 84 L CA -0.589 54.235 54.840 -0.026 0.000 0.839 84 L CB 0.606 42.636 42.059 -0.049 0.000 1.219 84 L HN 0.856 nan 8.230 nan 0.000 0.434 85 C N -0.574 118.717 119.300 -0.016 0.000 2.421 85 C HA -0.133 4.327 4.460 0.000 0.000 0.296 85 C C 2.553 177.541 174.990 -0.004 0.000 1.470 85 C CA 0.110 59.122 59.018 -0.010 0.000 1.779 85 C CB -2.056 25.687 27.740 0.004 0.000 1.715 85 C HN 0.997 nan 8.230 nan 0.000 0.564 86 C N -0.992 118.301 119.300 -0.011 0.000 2.500 86 C HA 0.087 4.547 4.460 0.000 0.000 0.273 86 C C 2.328 177.313 174.990 -0.009 0.000 1.428 86 C CA 0.442 59.455 59.018 -0.009 0.000 1.766 86 C CB -1.217 26.512 27.740 -0.018 0.000 1.817 86 C HN 0.654 nan 8.230 nan 0.000 0.543 87 Q N 0.837 120.630 119.800 -0.011 0.000 2.360 87 Q HA 0.406 4.746 4.340 0.000 0.000 0.202 87 Q C 0.288 176.284 176.000 -0.006 0.000 0.915 87 Q CA 0.406 56.203 55.803 -0.009 0.000 0.943 87 Q CB 0.280 29.012 28.738 -0.011 0.000 1.064 87 Q HN 0.753 nan 8.270 nan 0.000 0.511 88 I N 1.965 122.531 120.570 -0.007 0.000 2.328 88 I HA 0.214 4.385 4.170 0.000 0.000 0.287 88 I C -0.436 175.676 176.117 -0.008 0.000 1.012 88 I CA -0.675 60.620 61.300 -0.009 0.000 1.195 88 I CB 1.090 39.077 38.000 -0.021 0.000 1.350 88 I HN -0.180 nan 8.210 nan 0.000 0.464 89 I N 6.423 126.991 120.570 -0.004 0.000 2.342 89 I HA 0.233 4.403 4.170 0.000 0.000 0.291 89 I C 0.351 176.466 176.117 -0.004 0.000 1.010 89 I CA -0.713 60.587 61.300 -0.001 0.000 1.308 89 I CB 1.173 39.174 38.000 0.002 0.000 1.400 89 I HN 0.566 nan 8.210 nan 0.000 0.488 90 M N 6.868 126.465 119.600 -0.005 0.000 2.239 90 M HA 0.222 4.702 4.480 0.000 0.000 0.348 90 M C 0.103 176.403 176.300 -0.001 0.000 1.239 90 M CA 0.538 55.832 55.300 -0.010 0.000 1.114 90 M CB 0.198 32.793 32.600 -0.008 0.000 1.641 90 M HN 0.811 nan 8.290 nan 0.000 0.453 91 T N 2.538 117.093 114.554 0.001 0.000 2.894 91 T HA 0.574 4.924 4.350 0.000 0.000 0.309 91 T C -2.507 172.200 174.700 0.013 0.000 1.208 91 T CA -1.462 60.643 62.100 0.009 0.000 1.016 91 T CB 1.428 70.304 68.868 0.013 0.000 1.192 91 T HN 0.393 nan 8.240 nan 0.000 0.491 92 P HA -0.170 nan 4.420 nan 0.000 0.216 92 P C 1.516 178.836 177.300 0.032 0.000 1.154 92 P CA 1.331 64.442 63.100 0.019 0.000 0.865 92 P CB 0.064 31.773 31.700 0.016 0.000 0.789 93 E N -0.480 119.742 120.200 0.036 0.000 2.219 93 E HA -0.164 4.186 4.350 0.000 0.000 0.198 93 E C 1.761 178.420 176.600 0.097 0.000 0.998 93 E CA 1.014 57.446 56.400 0.054 0.000 0.818 93 E CB -0.871 28.856 29.700 0.044 0.000 0.741 93 E HN 0.397 nan 8.360 nan 0.000 0.477 94 L N 1.347 122.619 121.223 0.082 0.000 2.591 94 L HA 0.081 4.421 4.340 0.000 0.000 0.228 94 L C 0.644 177.541 176.870 0.046 0.000 1.133 94 L CA -0.375 54.526 54.840 0.101 0.000 0.880 94 L CB -0.382 41.691 42.059 0.024 0.000 1.033 94 L HN -0.065 nan 8.230 nan 0.000 0.450 95 D N 0.809 121.241 120.400 0.054 0.000 2.586 95 D HA 0.165 4.805 4.640 0.000 0.000 0.234 95 D C 1.316 177.643 176.300 0.046 0.000 1.132 95 D CA 1.532 55.547 54.000 0.023 0.000 0.860 95 D CB 0.553 41.374 40.800 0.036 0.000 1.159 95 D HN 0.303 nan 8.370 nan 0.000 0.490 96 G N 3.273 112.038 108.800 -0.058 0.000 2.175 96 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 96 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 96 G C 0.622 175.264 174.900 -0.430 0.000 0.982 96 G CA -0.021 45.036 45.100 -0.070 0.000 0.641 96 G HN 0.728 nan 8.290 nan 0.000 0.527 97 I N 1.268 121.357 120.570 -0.802 0.000 2.815 97 I HA 0.362 4.532 4.170 0.000 0.000 0.291 97 I C 0.230 175.814 176.117 -0.887 0.000 1.209 97 I CA -0.007 60.346 61.300 -1.577 0.000 1.431 97 I CB 0.656 38.113 38.000 -0.905 0.000 1.351 97 I HN -0.025 nan 8.210 nan 0.000 0.585 98 V N 7.771 127.209 119.914 -0.792 0.000 2.540 98 V HA 0.469 4.589 4.120 0.000 0.000 0.302 98 V C -0.437 175.499 176.094 -0.263 0.000 1.035 98 V CA -0.549 61.529 62.300 -0.372 0.000 0.873 98 V CB 1.696 33.420 31.823 -0.164 0.000 0.992 98 V HN 0.606 nan 8.190 nan 0.000 0.428 99 V N 0.604 120.367 119.914 -0.252 0.000 2.638 99 V HA 0.719 4.839 4.120 0.000 0.000 0.306 99 V C -1.016 175.036 176.094 -0.070 0.000 1.052 99 V CA -0.696 61.509 62.300 -0.158 0.000 0.885 99 V CB 1.916 33.601 31.823 -0.230 0.000 0.999 99 V HN 0.776 nan 8.190 nan 0.000 0.424 100 D N 3.329 123.745 120.400 0.027 0.000 2.232 100 D HA 0.594 5.234 4.640 0.000 0.000 0.242 100 D C -0.297 176.059 176.300 0.093 0.000 1.093 100 D CA -0.105 53.950 54.000 0.091 0.000 0.845 100 D CB 2.032 42.922 40.800 0.149 0.000 1.124 100 D HN 0.628 nan 8.370 nan 0.000 0.467 101 V N 4.960 124.908 119.914 0.056 0.000 2.407 101 V HA 0.359 4.479 4.120 0.000 0.000 0.278 101 V C -1.719 174.404 176.094 0.048 0.000 1.037 101 V CA -1.561 60.721 62.300 -0.031 0.000 0.900 101 V CB 1.156 32.959 31.823 -0.034 0.000 0.983 101 V HN 0.527 nan 8.190 nan 0.000 0.459 102 P HA 0.072 nan 4.420 nan 0.000 0.272 102 P C -0.116 177.157 177.300 -0.045 0.000 1.254 102 P CA -0.078 63.036 63.100 0.024 0.000 0.795 102 P CB 0.725 32.333 31.700 -0.154 0.000 1.022 103 D N -0.746 119.516 120.400 -0.231 0.000 2.349 103 D HA -0.032 4.608 4.640 0.000 0.000 0.224 103 D C 0.619 176.874 176.300 -0.075 0.000 1.029 103 D CA 0.394 54.242 54.000 -0.254 0.000 0.879 103 D CB -0.071 40.367 40.800 -0.604 0.000 0.906 103 D HN 0.524 nan 8.370 nan 0.000 0.528 104 R N -2.186 118.289 120.500 -0.042 0.000 2.634 104 R HA 0.317 4.657 4.340 0.000 0.000 0.263 104 R C -0.490 175.807 176.300 -0.006 0.000 1.060 104 R CA -0.764 55.344 56.100 0.014 0.000 0.898 104 R CB 0.687 31.009 30.300 0.036 0.000 1.253 104 R HN -0.293 nan 8.270 nan 0.000 0.461 105 Q N 0.517 120.302 119.800 -0.024 0.000 2.477 105 Q HA 0.195 4.535 4.340 0.000 0.000 0.252 105 Q C -0.249 175.625 176.000 -0.211 0.000 0.869 105 Q CA 0.851 56.552 55.803 -0.170 0.000 0.969 105 Q CB 0.499 29.041 28.738 -0.327 0.000 1.144 105 Q HN 0.558 nan 8.270 nan 0.000 0.577 106 W N 0.000 121.312 121.300 0.021 0.000 2.388 106 W HA 0.000 4.660 4.660 0.000 0.000 0.303 106 W CA 0.000 57.354 57.345 0.015 0.000 1.226 106 W CB 0.000 29.467 29.460 0.012 0.000 1.126 106 W HN 0.000 nan 8.180 nan 0.000 0.535