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 1vcc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRALFYKDGK LFTDNNFLNP VSDDNPAYEV LQHVKIPTHL TDVVVYEQTW DATA SEQUENCE EEALTRLIFV GSDSKGRRQY FYGKMHV 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 0.000 1 M C 0.000 176.391 176.300 0.151 0.000 0.000 1 M CA 0.000 55.329 55.300 0.048 0.000 0.000 1 M CB 0.000 32.605 32.600 0.009 0.000 0.000 2 R N 1.665 122.242 120.500 0.128 0.000 2.489 2 R HA 0.496 4.836 4.340 -0.000 0.000 0.287 2 R C -0.404 175.950 176.300 0.090 0.000 1.053 2 R CA 0.277 56.434 56.100 0.096 0.000 1.036 2 R CB 0.786 31.114 30.300 0.046 0.000 0.966 2 R HN 0.756 nan 8.270 nan 0.000 0.432 3 A N 6.933 129.743 122.820 -0.016 0.000 2.310 3 A HA 0.348 4.668 4.320 -0.000 0.000 0.300 3 A C -0.194 177.122 177.584 -0.446 0.000 1.269 3 A CA -0.519 51.341 52.037 -0.295 0.000 0.909 3 A CB 0.303 19.140 19.000 -0.272 0.000 1.144 3 A HN 0.684 nan 8.150 nan 0.000 0.540 4 L N 1.960 122.899 121.223 -0.473 0.000 2.344 4 L HA 0.564 4.904 4.340 -0.000 0.000 0.272 4 L C -0.834 175.767 176.870 -0.450 0.000 1.035 4 L CA -0.574 54.061 54.840 -0.341 0.000 0.807 4 L CB 1.435 43.388 42.059 -0.176 0.000 1.237 4 L HN 0.616 nan 8.230 nan 0.000 0.442 5 F N 0.920 120.940 119.950 0.117 0.000 2.421 5 F HA 0.347 4.874 4.527 -0.000 0.000 0.337 5 F C -0.169 175.905 175.800 0.456 0.000 1.105 5 F CA -0.410 57.740 58.000 0.249 0.000 1.049 5 F CB 0.979 40.085 39.000 0.176 0.000 1.139 5 F HN 0.223 nan 8.300 nan 0.000 0.479 6 Y N 3.945 124.502 120.300 0.428 0.000 2.377 6 Y HA 0.535 5.085 4.550 -0.000 0.000 0.339 6 Y C -0.700 175.275 175.900 0.124 0.000 1.011 6 Y CA -1.013 57.225 58.100 0.230 0.000 1.093 6 Y CB 1.173 39.628 38.460 -0.009 0.000 1.201 6 Y HN 0.596 nan 8.280 nan 0.000 0.455 7 K N 5.419 125.433 120.400 -0.644 0.000 2.616 7 K HA 0.201 4.521 4.320 -0.000 0.000 0.255 7 K C -1.235 174.931 176.600 -0.722 0.000 0.995 7 K CA -0.484 55.322 56.287 -0.801 0.000 0.860 7 K CB 1.055 32.798 32.500 -1.261 0.000 1.264 7 K HN 0.764 nan 8.250 nan 0.000 0.451 8 D N 3.517 123.510 120.400 -0.679 0.000 2.689 8 D HA -0.191 4.449 4.640 -0.000 0.000 0.237 8 D C 0.722 176.810 176.300 -0.353 0.000 1.148 8 D CA 2.525 56.290 54.000 -0.392 0.000 0.656 8 D CB -1.040 39.610 40.800 -0.249 0.000 1.050 8 D HN 1.098 nan 8.370 nan 0.000 0.426 9 G N -0.837 107.644 108.800 -0.531 0.000 2.205 9 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 9 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 9 G C 0.358 175.227 174.900 -0.051 0.000 0.980 9 G CA 0.777 45.791 45.100 -0.144 0.000 0.632 9 G HN 0.526 nan 8.290 nan 0.000 0.533 10 K N -0.190 120.091 120.400 -0.200 0.000 2.166 10 K HA 0.840 5.160 4.320 -0.000 0.000 0.245 10 K C 0.129 176.597 176.600 -0.220 0.000 0.967 10 K CA -0.735 55.498 56.287 -0.091 0.000 0.863 10 K CB 1.691 34.088 32.500 -0.172 0.000 1.107 10 K HN 0.242 nan 8.250 nan 0.000 0.436 11 L N 1.549 122.536 121.223 -0.394 0.000 2.342 11 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 11 L C -0.829 175.648 176.870 -0.654 0.000 1.008 11 L CA -0.818 53.808 54.840 -0.356 0.000 0.818 11 L CB 0.979 42.788 42.059 -0.416 0.000 1.296 11 L HN 0.405 nan 8.230 nan 0.000 0.427 12 F N -1.640 118.414 119.950 0.174 0.000 2.613 12 F HA 0.316 4.843 4.527 -0.000 0.000 0.314 12 F C 1.035 176.972 175.800 0.229 0.000 1.075 12 F CA -0.705 57.419 58.000 0.207 0.000 0.945 12 F CB 2.044 41.224 39.000 0.300 0.000 1.310 12 F HN 0.502 nan 8.300 nan 0.000 0.467 13 T N -3.556 111.211 114.554 0.354 0.000 3.081 13 T HA 0.059 4.409 4.350 -0.000 0.000 0.255 13 T C -0.051 174.898 174.700 0.414 0.000 1.113 13 T CA 0.344 62.621 62.100 0.296 0.000 1.082 13 T CB -0.446 68.524 68.868 0.170 0.000 0.939 13 T HN 0.576 nan 8.240 nan 0.000 0.506 14 D N 1.403 121.973 120.400 0.284 0.000 2.350 14 D HA 0.136 4.776 4.640 -0.000 0.000 0.238 14 D C 0.599 176.419 176.300 -0.801 0.000 0.989 14 D CA -0.876 53.056 54.000 -0.114 0.000 0.921 14 D CB 1.022 41.737 40.800 -0.140 0.000 1.297 14 D HN 0.124 nan 8.370 nan 0.000 0.490 15 N N 0.916 118.693 118.700 -1.539 0.000 2.550 15 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 15 N C 0.067 174.701 175.510 -1.460 0.000 1.110 15 N CA 0.253 52.158 53.050 -1.907 0.000 0.912 15 N CB -0.246 37.341 38.487 -1.499 0.000 0.968 15 N HN 0.282 nan 8.380 nan 0.000 0.448 16 N N 0.329 118.417 118.700 -1.021 0.000 2.280 16 N HA 0.034 4.774 4.740 -0.000 0.000 0.192 16 N C -0.492 174.595 175.510 -0.705 0.000 1.109 16 N CA -0.040 52.550 53.050 -0.768 0.000 0.855 16 N CB -0.177 38.076 38.487 -0.390 0.000 0.974 16 N HN 0.107 nan 8.380 nan 0.000 0.482 17 F N -0.637 119.031 119.950 -0.471 0.000 3.080 17 F HA -0.210 4.317 4.527 -0.000 0.000 0.292 17 F C 0.927 176.337 175.800 -0.650 0.000 0.891 17 F CA 0.075 57.490 58.000 -0.975 0.000 1.086 17 F CB -2.347 35.934 39.000 -1.198 0.000 1.095 17 F HN 0.042 nan 8.300 nan 0.000 0.633 18 L N -0.953 120.186 121.223 -0.140 0.000 2.556 18 L HA 0.191 4.531 4.340 -0.000 0.000 0.226 18 L C 0.625 177.573 176.870 0.131 0.000 1.089 18 L CA 0.437 55.273 54.840 -0.006 0.000 0.864 18 L CB -0.010 42.025 42.059 -0.040 0.000 1.067 18 L HN 0.129 nan 8.230 nan 0.000 0.477 19 N N 1.483 120.318 118.700 0.225 0.000 2.696 19 N HA 0.272 5.012 4.740 -0.000 0.000 0.246 19 N C -2.627 173.100 175.510 0.362 0.000 1.057 19 N CA -1.406 51.786 53.050 0.237 0.000 0.867 19 N CB 0.837 39.412 38.487 0.147 0.000 1.141 19 N HN -0.055 nan 8.380 nan 0.000 0.517 20 P HA -0.009 nan 4.420 nan 0.000 0.268 20 P C 0.405 177.713 177.300 0.013 0.000 1.205 20 P CA -0.116 63.020 63.100 0.060 0.000 0.771 20 P CB 1.272 32.994 31.700 0.036 0.000 0.858 21 V N 2.506 122.373 119.914 -0.078 0.000 3.133 21 V HA 0.067 4.187 4.120 -0.000 0.000 0.305 21 V C 1.120 177.235 176.094 0.035 0.000 1.084 21 V CA -0.023 62.268 62.300 -0.015 0.000 1.089 21 V CB 1.336 33.108 31.823 -0.085 0.000 1.073 21 V HN 0.739 nan 8.190 nan 0.000 0.477 22 S N 1.717 117.450 115.700 0.056 0.000 2.560 22 S HA 0.003 4.473 4.470 -0.000 0.000 0.284 22 S C 0.939 175.622 174.600 0.138 0.000 1.327 22 S CA -0.328 57.914 58.200 0.069 0.000 1.055 22 S CB 0.307 63.539 63.200 0.055 0.000 0.868 22 S HN 0.817 nan 8.310 nan 0.000 0.506 23 D N 1.798 122.242 120.400 0.073 0.000 2.309 23 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 23 D C 1.067 177.405 176.300 0.063 0.000 0.968 23 D CA 0.967 54.972 54.000 0.009 0.000 0.882 23 D CB -0.124 40.609 40.800 -0.111 0.000 0.918 23 D HN 0.792 nan 8.370 nan 0.000 0.503 24 D N -0.273 120.184 120.400 0.095 0.000 2.325 24 D HA -0.068 4.572 4.640 -0.000 0.000 0.225 24 D C 0.203 176.590 176.300 0.146 0.000 1.096 24 D CA -0.449 53.612 54.000 0.102 0.000 0.844 24 D CB -1.107 39.727 40.800 0.055 0.000 0.925 24 D HN -0.034 nan 8.370 nan 0.000 0.513 25 N N 1.850 120.674 118.700 0.207 0.000 2.412 25 N HA -0.030 4.710 4.740 -0.000 0.000 0.254 25 N C -1.230 174.342 175.510 0.103 0.000 1.232 25 N CA -0.833 52.279 53.050 0.104 0.000 0.880 25 N CB 1.090 39.564 38.487 -0.021 0.000 1.076 25 N HN -0.144 nan 8.380 nan 0.000 0.458 26 P HA -0.193 nan 4.420 nan 0.000 0.218 26 P C 0.525 177.872 177.300 0.077 0.000 1.148 26 P CA 1.132 64.281 63.100 0.082 0.000 0.822 26 P CB -0.035 31.708 31.700 0.071 0.000 0.784 27 A N -1.148 121.664 122.820 -0.013 0.000 2.070 27 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 27 A C 2.029 179.575 177.584 -0.064 0.000 1.159 27 A CA 1.006 53.009 52.037 -0.056 0.000 0.656 27 A CB -1.673 17.235 19.000 -0.153 0.000 0.800 27 A HN 0.075 nan 8.150 nan 0.000 0.453 28 Y N -0.042 120.269 120.300 0.018 0.000 2.274 28 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 28 Y C 2.370 178.265 175.900 -0.008 0.000 1.145 28 Y CA 1.428 59.523 58.100 -0.008 0.000 1.203 28 Y CB -0.319 38.126 38.460 -0.025 0.000 0.984 28 Y HN 0.525 nan 8.280 nan 0.000 0.533 29 E N -0.183 120.124 120.200 0.179 0.000 2.072 29 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 29 E C 2.196 178.854 176.600 0.096 0.000 0.985 29 E CA 1.269 57.751 56.400 0.136 0.000 0.801 29 E CB -0.064 29.753 29.700 0.196 0.000 0.750 29 E HN 0.244 nan 8.360 nan 0.000 0.452 30 V N 1.499 121.512 119.914 0.164 0.000 2.287 30 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 30 V C 2.415 178.505 176.094 -0.006 0.000 1.053 30 V CA 1.488 63.908 62.300 0.200 0.000 1.027 30 V CB -0.411 31.557 31.823 0.242 0.000 0.646 30 V HN 0.368 nan 8.190 nan 0.000 0.447 31 L N -0.327 120.887 121.223 -0.014 0.000 2.275 31 L HA -0.194 4.146 4.340 -0.000 0.000 0.215 31 L C 2.539 179.341 176.870 -0.112 0.000 1.119 31 L CA 1.347 56.148 54.840 -0.065 0.000 0.790 31 L CB -0.504 41.570 42.059 0.024 0.000 0.919 31 L HN 0.454 nan 8.230 nan 0.000 0.443 32 Q N -0.393 119.316 119.800 -0.152 0.000 2.172 32 Q HA -0.196 4.144 4.340 -0.000 0.000 0.200 32 Q C 1.791 177.496 176.000 -0.491 0.000 0.964 32 Q CA 1.481 57.110 55.803 -0.290 0.000 0.855 32 Q CB 0.155 28.695 28.738 -0.330 0.000 0.918 32 Q HN 0.578 nan 8.270 nan 0.000 0.444 33 H N -1.667 117.098 119.070 -0.509 0.000 2.520 33 H HA 0.199 4.755 4.556 -0.000 0.000 0.279 33 H C -0.303 174.818 175.328 -0.346 0.000 0.990 33 H CA 0.179 55.855 56.048 -0.620 0.000 1.288 33 H CB 0.900 29.744 29.762 -1.530 0.000 1.446 33 H HN -0.053 nan 8.280 nan 0.000 0.538 34 V N 1.902 121.729 119.914 -0.146 0.000 2.394 34 V HA 0.143 4.263 4.120 -0.000 0.000 0.282 34 V C 0.078 176.081 176.094 -0.151 0.000 1.031 34 V CA -1.034 61.243 62.300 -0.039 0.000 0.881 34 V CB 1.708 33.571 31.823 0.067 0.000 0.982 34 V HN 0.165 nan 8.190 nan 0.000 0.451 35 K N 4.863 125.194 120.400 -0.114 0.000 2.172 35 K HA 0.452 4.772 4.320 -0.000 0.000 0.276 35 K C -0.982 175.415 176.600 -0.338 0.000 1.013 35 K CA -0.658 55.521 56.287 -0.180 0.000 0.913 35 K CB 0.853 33.304 32.500 -0.083 0.000 1.055 35 K HN 0.453 nan 8.250 nan 0.000 0.461 36 I N 6.332 126.605 120.570 -0.496 0.000 2.312 36 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 36 I C -2.105 173.774 176.117 -0.396 0.000 1.008 36 I CA -3.046 57.803 61.300 -0.751 0.000 1.226 36 I CB 0.628 38.011 38.000 -1.027 0.000 1.371 36 I HN 0.507 nan 8.210 nan 0.000 0.468 37 P HA 0.054 nan 4.420 nan 0.000 0.263 37 P C 1.211 178.343 177.300 -0.281 0.000 1.195 37 P CA 0.134 63.084 63.100 -0.250 0.000 0.762 37 P CB 0.426 31.948 31.700 -0.296 0.000 0.799 38 T N -0.934 113.556 114.554 -0.106 0.000 2.977 38 T HA -0.214 4.136 4.350 -0.000 0.000 0.271 38 T C 1.392 176.093 174.700 0.001 0.000 1.105 38 T CA 1.195 63.274 62.100 -0.035 0.000 1.116 38 T CB -0.860 68.021 68.868 0.022 0.000 0.878 38 T HN 0.577 nan 8.240 nan 0.000 0.509 39 H N 0.151 119.244 119.070 0.039 0.000 2.551 39 H HA 0.341 4.897 4.556 -0.000 0.000 0.266 39 H C 0.712 176.080 175.328 0.068 0.000 0.964 39 H CA -0.364 55.715 56.048 0.052 0.000 1.180 39 H CB -0.368 29.429 29.762 0.058 0.000 1.408 39 H HN 0.342 nan 8.280 nan 0.000 0.563 40 L N 2.653 123.720 121.223 -0.260 0.000 2.436 40 L HA 0.196 4.536 4.340 -0.000 0.000 0.265 40 L C 0.779 177.666 176.870 0.028 0.000 1.168 40 L CA -0.134 54.659 54.840 -0.080 0.000 0.815 40 L CB 1.473 43.453 42.059 -0.131 0.000 1.109 40 L HN 0.300 nan 8.230 nan 0.000 0.462 41 T N -3.307 111.295 114.554 0.081 0.000 2.888 41 T HA 0.319 4.669 4.350 -0.000 0.000 0.288 41 T C -0.289 174.488 174.700 0.129 0.000 1.063 41 T CA -0.765 61.398 62.100 0.105 0.000 1.010 41 T CB 1.703 70.631 68.868 0.100 0.000 1.214 41 T HN 0.690 nan 8.240 nan 0.000 0.533 42 D N -0.208 120.295 120.400 0.171 0.000 2.708 42 D HA -0.119 4.521 4.640 -0.000 0.000 0.236 42 D C -0.264 176.150 176.300 0.190 0.000 1.146 42 D CA 0.350 54.465 54.000 0.192 0.000 0.662 42 D CB -1.432 39.449 40.800 0.134 0.000 1.059 42 D HN 0.501 nan 8.370 nan 0.000 0.428 43 V N 0.841 120.883 119.914 0.213 0.000 2.508 43 V HA 0.168 4.288 4.120 -0.000 0.000 0.281 43 V C 0.917 177.070 176.094 0.100 0.000 1.041 43 V CA -0.229 62.152 62.300 0.135 0.000 1.016 43 V CB 1.780 33.653 31.823 0.083 0.000 0.984 43 V HN -0.009 nan 8.190 nan 0.000 0.478 44 V N 6.008 125.885 119.914 -0.063 0.000 2.448 44 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 44 V C -0.217 175.639 176.094 -0.396 0.000 1.025 44 V CA -0.507 61.600 62.300 -0.322 0.000 0.859 44 V CB 2.027 33.587 31.823 -0.438 0.000 0.988 44 V HN 0.596 nan 8.190 nan 0.000 0.431 45 V N 5.088 124.732 119.914 -0.449 0.000 2.487 45 V HA 0.451 4.571 4.120 -0.000 0.000 0.298 45 V C -0.928 174.882 176.094 -0.474 0.000 1.028 45 V CA -0.877 61.210 62.300 -0.355 0.000 0.860 45 V CB 1.797 33.487 31.823 -0.223 0.000 0.991 45 V HN 0.719 nan 8.190 nan 0.000 0.427 46 Y N 1.991 122.270 120.300 -0.035 0.000 2.359 46 Y HA 0.213 4.763 4.550 -0.000 0.000 0.330 46 Y C 0.912 176.793 175.900 -0.032 0.000 1.143 46 Y CA -0.314 57.762 58.100 -0.041 0.000 1.318 46 Y CB 0.523 38.971 38.460 -0.020 0.000 1.234 46 Y HN 0.648 nan 8.280 nan 0.000 0.522 47 E N 5.092 125.343 120.200 0.085 0.000 2.081 47 E HA 0.115 4.465 4.350 -0.000 0.000 0.270 47 E C -0.771 175.876 176.600 0.078 0.000 1.180 47 E CA -0.152 56.272 56.400 0.040 0.000 0.926 47 E CB 0.001 29.711 29.700 0.017 0.000 1.035 47 E HN 0.739 nan 8.360 nan 0.000 0.418 48 Q N 1.664 121.511 119.800 0.079 0.000 2.687 48 Q HA 0.290 4.630 4.340 -0.000 0.000 0.295 48 Q C -0.940 175.121 176.000 0.102 0.000 0.920 48 Q CA -1.091 54.763 55.803 0.085 0.000 0.766 48 Q CB 0.824 29.619 28.738 0.095 0.000 1.467 48 Q HN 0.376 nan 8.270 nan 0.000 0.415 49 T N -2.737 111.876 114.554 0.099 0.000 2.849 49 T HA 0.118 4.468 4.350 -0.000 0.000 0.284 49 T C 0.581 175.397 174.700 0.193 0.000 1.004 49 T CA -0.504 61.678 62.100 0.136 0.000 1.021 49 T CB 0.721 69.647 68.868 0.098 0.000 1.013 49 T HN 0.777 nan 8.240 nan 0.000 0.527 50 W N 1.291 122.608 121.300 0.029 0.000 2.342 50 W HA -0.186 4.474 4.660 0.000 0.000 0.297 50 W C 1.901 178.411 176.519 -0.015 0.000 1.213 50 W CA 1.634 58.981 57.345 0.003 0.000 1.251 50 W CB -0.021 29.422 29.460 -0.028 0.000 1.136 50 W HN 1.037 nan 8.180 nan 0.000 0.526 51 E N 0.552 120.678 120.200 -0.124 0.000 2.058 51 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 51 E C 1.937 178.423 176.600 -0.190 0.000 0.997 51 E CA 1.938 58.199 56.400 -0.231 0.000 0.801 51 E CB -0.390 29.257 29.700 -0.088 0.000 0.746 51 E HN 0.380 nan 8.360 nan 0.000 0.450 52 E N -0.107 120.046 120.200 -0.078 0.000 2.110 52 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 52 E C 2.011 178.582 176.600 -0.049 0.000 0.988 52 E CA 0.803 57.177 56.400 -0.043 0.000 0.804 52 E CB -0.117 29.588 29.700 0.008 0.000 0.745 52 E HN 0.365 nan 8.360 nan 0.000 0.458 53 A N 1.292 124.085 122.820 -0.046 0.000 1.972 53 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 53 A C 2.148 179.664 177.584 -0.112 0.000 1.169 53 A CA 0.812 52.847 52.037 -0.004 0.000 0.635 53 A CB -0.606 18.490 19.000 0.161 0.000 0.810 53 A HN 0.163 nan 8.150 nan 0.000 0.446 54 L N -0.166 120.848 121.223 -0.347 0.000 2.137 54 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 54 L C 2.270 179.078 176.870 -0.104 0.000 1.085 54 L CA 1.939 56.565 54.840 -0.357 0.000 0.760 54 L CB -0.685 41.106 42.059 -0.446 0.000 0.893 54 L HN 0.696 nan 8.230 nan 0.000 0.434 55 T N -4.459 110.074 114.554 -0.036 0.000 3.182 55 T HA 0.316 4.666 4.350 -0.000 0.000 0.277 55 T C 0.606 175.424 174.700 0.196 0.000 1.013 55 T CA -0.469 61.661 62.100 0.051 0.000 0.900 55 T CB 0.430 69.286 68.868 -0.020 0.000 1.098 55 T HN 0.158 nan 8.240 nan 0.000 0.543 56 R N -0.321 120.304 120.500 0.207 0.000 2.922 56 R HA 0.667 5.006 4.340 -0.000 0.000 0.256 56 R C -1.442 174.978 176.300 0.200 0.000 1.138 56 R CA -1.223 55.027 56.100 0.249 0.000 0.995 56 R CB 0.923 31.285 30.300 0.104 0.000 1.226 56 R HN 0.142 nan 8.270 nan 0.000 0.481 57 L N 1.802 123.072 121.223 0.077 0.000 2.410 57 L HA 0.173 4.513 4.340 -0.000 0.000 0.273 57 L C 0.308 177.162 176.870 -0.026 0.000 1.152 57 L CA 0.777 55.456 54.840 -0.267 0.000 0.855 57 L CB 0.352 42.231 42.059 -0.300 0.000 1.129 57 L HN 0.637 nan 8.230 nan 0.000 0.463 58 I N 4.432 125.003 120.570 0.002 0.000 2.947 58 I HA 0.153 4.323 4.170 -0.000 0.000 0.263 58 I C -0.068 176.249 176.117 0.333 0.000 1.130 58 I CA 0.293 61.727 61.300 0.223 0.000 1.448 58 I CB 0.045 38.224 38.000 0.299 0.000 1.222 58 I HN 0.650 nan 8.210 nan 0.000 0.453 59 F N 0.618 120.587 119.950 0.033 0.000 2.686 59 F HA 0.705 5.231 4.527 -0.000 0.000 0.311 59 F C -1.253 174.531 175.800 -0.027 0.000 1.128 59 F CA -1.407 56.546 58.000 -0.078 0.000 0.946 59 F CB 1.155 40.032 39.000 -0.205 0.000 1.336 59 F HN -0.261 nan 8.300 nan 0.000 0.457 60 V N -0.636 119.304 119.914 0.044 0.000 2.841 60 V HA 1.067 5.187 4.120 -0.000 0.000 0.310 60 V C -0.566 175.551 176.094 0.039 0.000 1.090 60 V CA -0.162 62.049 62.300 -0.148 0.000 0.930 60 V CB 0.983 32.527 31.823 -0.465 0.000 1.014 60 V HN 1.660 nan 8.190 nan 0.000 0.425 61 G N 1.308 110.155 108.800 0.078 0.000 2.708 61 G HA2 0.657 4.617 3.960 -0.000 0.000 0.289 61 G HA3 0.657 4.617 3.960 -0.000 0.000 0.289 61 G C -1.209 173.749 174.900 0.098 0.000 1.416 61 G CA -0.711 44.457 45.100 0.113 0.000 0.829 61 G HN 0.934 nan 8.290 nan 0.000 0.480 62 S N 0.827 116.589 115.700 0.104 0.000 2.433 62 S HA 0.469 4.939 4.470 -0.000 0.000 0.310 62 S C -0.182 174.504 174.600 0.144 0.000 1.097 62 S CA -0.730 57.536 58.200 0.111 0.000 1.103 62 S CB 1.374 64.630 63.200 0.094 0.000 0.992 62 S HN 0.810 nan 8.310 nan 0.000 0.469 63 D N 1.514 122.016 120.400 0.171 0.000 2.380 63 D HA 0.082 4.722 4.640 -0.000 0.000 0.254 63 D C 1.318 177.713 176.300 0.159 0.000 1.288 63 D CA -0.409 53.725 54.000 0.224 0.000 1.008 63 D CB 0.054 40.989 40.800 0.225 0.000 1.099 63 D HN 0.355 nan 8.370 nan 0.000 0.537 64 S N -1.273 114.516 115.700 0.148 0.000 2.500 64 S HA -0.152 4.318 4.470 -0.000 0.000 0.239 64 S C 1.101 175.743 174.600 0.072 0.000 0.989 64 S CA 0.547 58.805 58.200 0.098 0.000 0.951 64 S CB -0.306 62.940 63.200 0.076 0.000 0.759 64 S HN 0.376 nan 8.310 nan 0.000 0.523 65 K N 0.858 121.301 120.400 0.072 0.000 2.387 65 K HA 0.417 4.737 4.320 -0.000 0.000 0.198 65 K C 1.278 177.915 176.600 0.061 0.000 1.022 65 K CA 0.406 56.728 56.287 0.058 0.000 1.128 65 K CB -0.205 32.325 32.500 0.052 0.000 0.853 65 K HN 0.419 nan 8.250 nan 0.000 0.523 66 G N 1.198 110.041 108.800 0.073 0.000 2.168 66 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.263 66 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.263 66 G C 0.076 175.022 174.900 0.077 0.000 0.977 66 G CA 0.413 45.556 45.100 0.071 0.000 0.659 66 G HN 0.352 nan 8.290 nan 0.000 0.533 67 R N 0.538 121.088 120.500 0.084 0.000 2.390 67 R HA 0.464 4.804 4.340 -0.000 0.000 0.291 67 R C 0.514 176.878 176.300 0.107 0.000 1.070 67 R CA -0.745 55.410 56.100 0.091 0.000 1.014 67 R CB 0.377 30.728 30.300 0.085 0.000 1.007 67 R HN 0.089 nan 8.270 nan 0.000 0.466 68 R N 3.108 123.679 120.500 0.119 0.000 2.389 68 R HA 0.115 4.455 4.340 -0.000 0.000 0.295 68 R C -0.536 175.844 176.300 0.133 0.000 1.075 68 R CA -0.179 55.977 56.100 0.094 0.000 1.005 68 R CB 1.024 31.378 30.300 0.090 0.000 0.987 68 R HN 0.555 nan 8.270 nan 0.000 0.452 69 Q N 3.221 123.041 119.800 0.035 0.000 2.333 69 Q HA 0.314 4.654 4.340 -0.000 0.000 0.268 69 Q C -0.884 174.963 176.000 -0.254 0.000 1.007 69 Q CA -0.661 55.132 55.803 -0.016 0.000 0.810 69 Q CB 1.711 30.479 28.738 0.049 0.000 1.264 69 Q HN 0.369 nan 8.270 nan 0.000 0.452 70 Y N 1.597 121.642 120.300 -0.425 0.000 2.334 70 Y HA 0.484 5.034 4.550 -0.000 0.000 0.328 70 Y C -0.261 175.111 175.900 -0.880 0.000 1.130 70 Y CA -0.633 57.182 58.100 -0.476 0.000 1.163 70 Y CB 0.918 39.202 38.460 -0.294 0.000 1.207 70 Y HN 0.378 nan 8.280 nan 0.000 0.471 71 F N 2.492 122.037 119.950 -0.676 0.000 2.536 71 F HA 0.463 4.990 4.527 -0.000 0.000 0.322 71 F C -1.026 174.414 175.800 -0.601 0.000 1.144 71 F CA -1.344 56.265 58.000 -0.652 0.000 0.924 71 F CB 0.860 39.136 39.000 -1.206 0.000 1.181 71 F HN 0.327 nan 8.300 nan 0.000 0.438 72 Y N 0.726 120.978 120.300 -0.080 0.000 2.534 72 Y HA 0.666 5.216 4.550 -0.000 0.000 0.329 72 Y C 0.919 176.839 175.900 0.032 0.000 1.154 72 Y CA -1.259 56.769 58.100 -0.119 0.000 1.192 72 Y CB 1.071 39.253 38.460 -0.464 0.000 1.275 72 Y HN 0.698 nan 8.280 nan 0.000 0.491 73 G N 0.706 109.641 108.800 0.225 0.000 2.636 73 G HA2 0.093 4.053 3.960 -0.000 0.000 0.246 73 G HA3 0.093 4.053 3.960 -0.000 0.000 0.246 73 G C 0.337 175.336 174.900 0.164 0.000 1.216 73 G CA -0.588 44.614 45.100 0.169 0.000 0.854 73 G HN 0.802 nan 8.290 nan 0.000 0.572 74 K N 0.238 120.705 120.400 0.112 0.000 2.152 74 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 74 K C 1.917 178.555 176.600 0.063 0.000 1.048 74 K CA 1.212 57.559 56.287 0.099 0.000 0.933 74 K CB -0.071 32.484 32.500 0.091 0.000 0.721 74 K HN 0.317 nan 8.250 nan 0.000 0.447 75 M N 0.368 119.984 119.600 0.026 0.000 2.431 75 M HA 0.046 4.526 4.480 -0.000 0.000 0.237 75 M C 0.463 176.774 176.300 0.018 0.000 1.130 75 M CA 0.276 55.576 55.300 -0.000 0.000 1.002 75 M CB -0.359 32.208 32.600 -0.054 0.000 1.524 75 M HN 0.150 nan 8.290 nan 0.000 0.482 76 H N 1.109 120.172 119.070 -0.010 0.000 2.607 76 H HA 0.279 4.835 4.556 -0.000 0.000 0.367 76 H C -0.268 175.024 175.328 -0.060 0.000 1.181 76 H CA -0.123 55.913 56.048 -0.022 0.000 1.402 76 H CB 1.545 31.328 29.762 0.035 0.000 1.474 76 H HN -0.066 nan 8.280 nan 0.000 0.596 77 V N 0.000 119.656 119.914 -0.430 0.000 0.000 77 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 77 V CA 0.000 62.195 62.300 -0.175 0.000 0.000 77 V CB 0.000 31.680 31.823 -0.238 0.000 0.000 77 V HN 0.000 nan 8.190 nan 0.000 0.000