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 1wcm_1_I DATA FIRST_RESID 2 DATA SEQUENCE TTFRFCRDCN NMLYPREDKE NNRLLFECRT CSYVEEAGSP LVYRHELITN DATA SEQUENCE IGETAGVVQD IGSDPTLPRS DRECPKCHSR ENVFFQSQQR RKDTSMVLFF DATA SEQUENCE VCLSCSHIFT SDQKNKRTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.120 62.100 0.033 0.000 1.349 2 T CB 0.000 68.915 68.868 0.079 0.000 0.612 3 T N 4.815 119.309 114.554 -0.100 0.000 2.460 3 T HA -0.141 4.209 4.350 0.000 0.000 0.469 3 T C 0.339 174.928 174.700 -0.185 0.000 1.020 3 T CA 0.787 62.760 62.100 -0.212 0.000 3.926 3 T CB -1.343 67.434 68.868 -0.151 0.000 0.571 3 T HN 0.463 nan 8.240 nan 0.000 0.200 4 F N 0.759 120.618 119.950 -0.152 0.000 2.239 4 F HA 0.766 5.293 4.527 0.000 0.000 0.288 4 F C 0.600 176.194 175.800 -0.343 0.000 1.225 4 F CA -1.816 56.036 58.000 -0.247 0.000 1.162 4 F CB 0.579 39.438 39.000 -0.234 0.000 1.484 4 F HN 0.344 nan 8.300 nan 0.000 0.512 5 R N -0.273 120.302 120.500 0.126 0.000 2.680 5 R HA 0.507 4.847 4.340 0.000 0.000 0.269 5 R C -1.895 174.341 176.300 -0.105 0.000 1.026 5 R CA -0.753 55.240 56.100 -0.177 0.000 0.889 5 R CB 1.541 31.731 30.300 -0.183 0.000 1.241 5 R HN 0.724 nan 8.270 nan 0.000 0.463 6 F N 1.030 120.970 119.950 -0.017 0.000 2.461 6 F HA 0.526 5.053 4.527 0.000 0.000 0.332 6 F C 0.918 176.614 175.800 -0.173 0.000 1.073 6 F CA -1.202 56.743 58.000 -0.091 0.000 1.017 6 F CB 0.892 39.871 39.000 -0.035 0.000 1.301 6 F HN 0.556 nan 8.300 nan 0.000 0.492 7 C N 0.348 119.622 119.300 -0.042 0.000 2.345 7 C HA 0.754 5.214 4.460 0.000 0.000 0.369 7 C C 0.406 175.364 174.990 -0.054 0.000 1.273 7 C CA -1.103 57.698 59.018 -0.363 0.000 2.310 7 C CB 1.111 28.480 27.740 -0.618 0.000 2.219 7 C HN 1.001 nan 8.230 nan 0.000 0.587 8 R N 1.079 121.627 120.500 0.080 0.000 2.527 8 R HA 0.440 4.780 4.340 0.000 0.000 0.236 8 R C 1.080 177.480 176.300 0.166 0.000 1.257 8 R CA 0.276 56.489 56.100 0.189 0.000 1.088 8 R CB 0.023 30.484 30.300 0.269 0.000 1.396 8 R HN 0.883 nan 8.270 nan 0.000 0.571 9 D N -0.557 119.926 120.400 0.138 0.000 4.494 9 D HA -0.410 4.230 4.640 0.000 0.000 0.296 9 D C 1.371 177.718 176.300 0.077 0.000 0.698 9 D CA 2.334 56.395 54.000 0.103 0.000 1.701 9 D CB -1.453 39.413 40.800 0.110 0.000 0.986 9 D HN 0.732 nan 8.370 nan 0.000 0.424 10 C N 0.844 120.191 119.300 0.077 0.000 2.626 10 C HA 0.380 4.840 4.460 0.000 0.000 0.266 10 C C 1.013 176.019 174.990 0.026 0.000 1.317 10 C CA 0.209 59.255 59.018 0.046 0.000 1.716 10 C CB -1.790 25.975 27.740 0.042 0.000 1.819 10 C HN 0.607 nan 8.230 nan 0.000 0.578 11 N N 2.097 120.822 118.700 0.041 0.000 2.684 11 N HA -0.218 4.522 4.740 0.000 0.000 0.284 11 N C -0.294 175.187 175.510 -0.049 0.000 1.067 11 N CA 1.051 54.123 53.050 0.036 0.000 0.791 11 N CB -1.373 37.146 38.487 0.052 0.000 0.934 11 N HN 0.883 nan 8.380 nan 0.000 0.566 12 N N -0.278 118.394 118.700 -0.046 0.000 3.254 12 N HA 0.501 5.241 4.740 0.000 0.000 0.344 12 N C -0.140 175.294 175.510 -0.127 0.000 1.417 12 N CA -0.849 52.138 53.050 -0.105 0.000 0.646 12 N CB 0.307 38.780 38.487 -0.024 0.000 1.493 12 N HN 0.288 nan 8.380 nan 0.000 0.547 13 M N 1.201 120.763 119.600 -0.063 0.000 2.471 13 M HA 0.454 4.934 4.480 0.000 0.000 0.309 13 M C -1.736 174.569 176.300 0.008 0.000 1.186 13 M CA -0.259 54.982 55.300 -0.099 0.000 1.008 13 M CB 1.048 33.512 32.600 -0.227 0.000 1.551 13 M HN 0.254 nan 8.290 nan 0.000 0.477 14 L N 4.297 125.450 121.223 -0.117 0.000 2.377 14 L HA 0.407 4.747 4.340 0.000 0.000 0.270 14 L C -1.624 175.238 176.870 -0.014 0.000 0.991 14 L CA -0.771 54.063 54.840 -0.011 0.000 0.851 14 L CB 0.760 42.742 42.059 -0.128 0.000 1.218 14 L HN 0.675 nan 8.230 nan 0.000 0.420 15 Y N 3.856 124.173 120.300 0.028 0.000 2.310 15 Y HA 0.418 4.968 4.550 0.000 0.000 0.326 15 Y C -1.974 174.063 175.900 0.228 0.000 1.151 15 Y CA -2.952 55.199 58.100 0.085 0.000 1.195 15 Y CB 0.472 38.956 38.460 0.039 0.000 1.210 15 Y HN 0.348 nan 8.280 nan 0.000 0.483 16 P HA 0.448 nan 4.420 nan 0.000 0.286 16 P C -0.835 176.545 177.300 0.133 0.000 1.261 16 P CA -0.627 62.650 63.100 0.294 0.000 0.821 16 P CB 1.872 33.732 31.700 0.267 0.000 1.013 17 R N 0.645 121.174 120.500 0.048 0.000 2.740 17 R HA 0.379 4.719 4.340 0.000 0.000 0.273 17 R C -0.400 175.887 176.300 -0.021 0.000 0.998 17 R CA -0.815 55.299 56.100 0.023 0.000 0.900 17 R CB 2.459 32.780 30.300 0.034 0.000 1.223 17 R HN 0.543 nan 8.270 nan 0.000 0.466 18 E N 1.162 121.353 120.200 -0.015 0.000 2.242 18 E HA 0.052 4.402 4.350 0.000 0.000 0.275 18 E C -1.079 175.510 176.600 -0.018 0.000 1.002 18 E CA -0.476 55.908 56.400 -0.025 0.000 0.841 18 E CB 1.286 30.975 29.700 -0.018 0.000 1.109 18 E HN 0.375 nan 8.360 nan 0.000 0.394 19 D N 3.967 124.353 120.400 -0.023 0.000 2.479 19 D HA 0.087 4.727 4.640 0.000 0.000 0.218 19 D C 0.447 176.739 176.300 -0.013 0.000 1.131 19 D CA -0.064 53.927 54.000 -0.016 0.000 0.916 19 D CB 0.667 41.456 40.800 -0.018 0.000 1.022 19 D HN 0.434 nan 8.370 nan 0.000 0.515 20 K N 1.966 122.361 120.400 -0.009 0.000 2.044 20 K HA -0.190 4.130 4.320 0.000 0.000 0.210 20 K C 1.653 178.250 176.600 -0.006 0.000 1.049 20 K CA 1.017 57.300 56.287 -0.007 0.000 0.927 20 K CB 0.263 32.760 32.500 -0.005 0.000 0.713 20 K HN 0.456 nan 8.250 nan 0.000 0.443 21 E N 0.756 120.952 120.200 -0.006 0.000 2.051 21 E HA -0.142 4.208 4.350 0.000 0.000 0.192 21 E C 1.580 178.177 176.600 -0.005 0.000 0.991 21 E CA 0.914 57.311 56.400 -0.005 0.000 0.799 21 E CB 0.133 29.831 29.700 -0.004 0.000 0.748 21 E HN 0.248 nan 8.360 nan 0.000 0.449 22 N N 0.778 119.474 118.700 -0.007 0.000 2.336 22 N HA -0.031 4.709 4.740 0.000 0.000 0.189 22 N C -0.576 174.929 175.510 -0.009 0.000 1.113 22 N CA 0.124 53.170 53.050 -0.007 0.000 0.858 22 N CB 0.237 38.719 38.487 -0.007 0.000 0.970 22 N HN 0.079 nan 8.380 nan 0.000 0.471 23 N N 1.182 119.876 118.700 -0.010 0.000 2.621 23 N HA -0.189 4.551 4.740 0.000 0.000 0.269 23 N C -0.905 174.595 175.510 -0.017 0.000 1.154 23 N CA 0.728 53.771 53.050 -0.012 0.000 0.696 23 N CB -0.764 37.718 38.487 -0.008 0.000 0.878 23 N HN 0.570 nan 8.380 nan 0.000 0.550 24 R N -1.705 118.780 120.500 -0.025 0.000 2.728 24 R HA 0.637 4.977 4.340 0.000 0.000 0.274 24 R C -1.680 174.583 176.300 -0.062 0.000 1.032 24 R CA -1.149 54.929 56.100 -0.037 0.000 0.866 24 R CB 0.734 31.016 30.300 -0.030 0.000 1.263 24 R HN 0.021 nan 8.270 nan 0.000 0.475 25 L N 1.669 122.835 121.223 -0.095 0.000 2.325 25 L HA 0.632 4.972 4.340 0.000 0.000 0.279 25 L C -1.316 175.410 176.870 -0.240 0.000 1.054 25 L CA -0.414 54.320 54.840 -0.176 0.000 0.804 25 L CB 1.392 43.318 42.059 -0.222 0.000 1.200 25 L HN 0.658 nan 8.230 nan 0.000 0.436 26 L N 3.942 124.993 121.223 -0.287 0.000 2.359 26 L HA 0.580 4.921 4.340 0.000 0.000 0.256 26 L C -0.992 175.675 176.870 -0.338 0.000 1.026 26 L CA -0.557 54.142 54.840 -0.236 0.000 0.828 26 L CB 2.083 44.110 42.059 -0.053 0.000 1.406 26 L HN 0.502 nan 8.230 nan 0.000 0.413 27 F N -0.327 119.683 119.950 0.100 0.000 2.661 27 F HA 0.657 5.184 4.527 0.000 0.000 0.347 27 F C -0.065 175.806 175.800 0.118 0.000 1.086 27 F CA -0.352 57.706 58.000 0.097 0.000 1.016 27 F CB 2.201 41.246 39.000 0.075 0.000 1.368 27 F HN 0.602 nan 8.300 nan 0.000 0.505 28 E N -1.159 119.247 120.200 0.342 0.000 2.429 28 E HA 0.377 4.727 4.350 0.000 0.000 0.277 28 E C -2.093 174.608 176.600 0.167 0.000 1.130 28 E CA -1.102 55.435 56.400 0.228 0.000 0.875 28 E CB 1.555 31.367 29.700 0.186 0.000 1.443 28 E HN 0.646 nan 8.360 nan 0.000 0.444 29 C N 0.482 119.853 119.300 0.119 0.000 2.411 29 C HA 0.637 5.097 4.460 0.000 0.000 0.330 29 C C 0.284 175.280 174.990 0.009 0.000 1.224 29 C CA -0.453 58.614 59.018 0.081 0.000 1.770 29 C CB 0.672 28.450 27.740 0.065 0.000 2.297 29 C HN 0.784 nan 8.230 nan 0.000 0.507 30 R N 2.889 123.344 120.500 -0.075 0.000 2.609 30 R HA 0.202 4.542 4.340 0.000 0.000 0.326 30 R C 0.617 176.859 176.300 -0.096 0.000 1.090 30 R CA 0.060 56.045 56.100 -0.192 0.000 1.072 30 R CB 0.462 30.446 30.300 -0.526 0.000 1.330 30 R HN 0.897 nan 8.270 nan 0.000 0.572 31 T N -1.531 113.006 114.554 -0.028 0.000 3.272 31 T HA 0.012 4.362 4.350 0.000 0.000 0.247 31 T C 1.463 176.169 174.700 0.010 0.000 0.990 31 T CA 0.220 62.316 62.100 -0.008 0.000 1.213 31 T CB -0.306 68.566 68.868 0.007 0.000 1.124 31 T HN 0.418 nan 8.240 nan 0.000 0.401 32 C N 1.243 120.565 119.300 0.036 0.000 1.319 32 C HA 0.707 5.167 4.460 0.000 0.000 0.170 32 C C 1.688 176.715 174.990 0.061 0.000 3.029 32 C CA -0.031 59.019 59.018 0.054 0.000 1.842 32 C CB -0.183 27.608 27.740 0.085 0.000 2.315 32 C HN 0.368 nan 8.230 nan 0.000 0.249 33 S N -1.758 113.999 115.700 0.095 0.000 2.893 33 S HA 0.217 4.687 4.470 0.000 0.000 0.258 33 S C -0.132 174.561 174.600 0.156 0.000 1.034 33 S CA -0.409 57.847 58.200 0.093 0.000 1.167 33 S CB -0.530 62.702 63.200 0.053 0.000 1.137 33 S HN 0.698 nan 8.310 nan 0.000 0.650 34 Y N 2.417 122.742 120.300 0.042 0.000 2.812 34 Y HA 0.145 4.695 4.550 0.000 0.000 0.348 34 Y C -0.488 175.452 175.900 0.067 0.000 1.274 34 Y CA 0.591 58.724 58.100 0.056 0.000 1.489 34 Y CB 0.414 38.915 38.460 0.069 0.000 1.348 34 Y HN -0.001 nan 8.280 nan 0.000 0.646 35 V N 4.495 124.780 119.914 0.619 0.000 2.823 35 V HA 0.207 4.327 4.120 0.000 0.000 0.296 35 V C -1.354 174.981 176.094 0.402 0.000 1.250 35 V CA -0.901 61.668 62.300 0.448 0.000 0.939 35 V CB 1.790 33.720 31.823 0.177 0.000 1.062 35 V HN 0.763 nan 8.190 nan 0.000 0.433 36 E N 3.030 123.522 120.200 0.486 0.000 2.288 36 E HA 0.625 4.975 4.350 0.000 0.000 0.268 36 E C -0.361 176.367 176.600 0.213 0.000 0.885 36 E CA -0.943 55.683 56.400 0.376 0.000 0.767 36 E CB 2.475 32.513 29.700 0.564 0.000 1.220 36 E HN 0.789 nan 8.360 nan 0.000 0.427 37 E N 1.901 122.177 120.200 0.127 0.000 2.461 37 E HA 0.143 4.493 4.350 0.000 0.000 0.263 37 E C -0.240 176.388 176.600 0.045 0.000 1.143 37 E CA -0.380 56.051 56.400 0.051 0.000 0.994 37 E CB 0.383 30.109 29.700 0.043 0.000 0.973 37 E HN 0.592 nan 8.360 nan 0.000 0.457 38 A N 1.479 124.266 122.820 -0.056 0.000 2.425 38 A HA 0.333 4.653 4.320 0.000 0.000 0.242 38 A C 1.030 178.667 177.584 0.087 0.000 1.077 38 A CA 0.244 52.223 52.037 -0.096 0.000 0.781 38 A CB 0.573 19.483 19.000 -0.150 0.000 1.020 38 A HN 0.773 nan 8.150 nan 0.000 0.494 39 G N -0.069 108.862 108.800 0.219 0.000 2.497 39 G HA2 0.352 4.312 3.960 0.000 0.000 0.210 39 G HA3 0.352 4.312 3.960 0.000 0.000 0.210 39 G C 0.654 175.629 174.900 0.125 0.000 1.177 39 G CA 1.135 46.351 45.100 0.193 0.000 0.822 39 G HN 1.688 nan 8.290 nan 0.000 0.550 40 S N -0.705 115.080 115.700 0.142 0.000 2.607 40 S HA 0.561 5.031 4.470 0.000 0.000 0.273 40 S C -2.395 172.257 174.600 0.086 0.000 1.148 40 S CA -0.720 57.535 58.200 0.092 0.000 0.833 40 S CB 2.000 65.252 63.200 0.087 0.000 1.130 40 S HN 0.010 nan 8.310 nan 0.000 0.470 41 P HA 0.149 nan 4.420 nan 0.000 0.242 41 P C 0.104 177.448 177.300 0.074 0.000 1.197 41 P CA 0.121 63.248 63.100 0.045 0.000 0.765 41 P CB -0.161 31.557 31.700 0.030 0.000 0.936 42 L N 1.028 122.310 121.223 0.099 0.000 2.295 42 L HA 0.118 4.458 4.340 0.000 0.000 0.288 42 L C 1.012 177.983 176.870 0.169 0.000 1.079 42 L CA 0.065 54.973 54.840 0.113 0.000 0.830 42 L CB 0.619 42.731 42.059 0.087 0.000 1.200 42 L HN -0.316 nan 8.230 nan 0.000 0.438 43 V N 5.475 125.500 119.914 0.185 0.000 2.992 43 V HA 0.130 4.250 4.120 0.000 0.000 0.250 43 V C -0.008 176.259 176.094 0.289 0.000 1.090 43 V CA 0.319 62.766 62.300 0.244 0.000 1.101 43 V CB -0.766 31.184 31.823 0.212 0.000 0.743 43 V HN 0.756 nan 8.190 nan 0.000 0.468 44 Y N 0.336 120.692 120.300 0.095 0.000 2.581 44 Y HA 0.714 5.264 4.550 0.000 0.000 0.337 44 Y C -0.737 175.213 175.900 0.083 0.000 1.108 44 Y CA -1.628 56.523 58.100 0.086 0.000 1.033 44 Y CB 1.612 40.115 38.460 0.071 0.000 1.318 44 Y HN 0.047 nan 8.280 nan 0.000 0.459 45 R N 2.903 122.937 120.500 -0.777 0.000 2.535 45 R HA 0.287 4.627 4.340 0.000 0.000 0.274 45 R C -1.174 174.651 176.300 -0.792 0.000 1.090 45 R CA -0.407 55.340 56.100 -0.589 0.000 0.930 45 R CB 0.990 31.154 30.300 -0.227 0.000 1.223 45 R HN 0.955 nan 8.270 nan 0.000 0.441 46 H N 2.429 121.145 119.070 -0.590 0.000 2.379 46 H HA 0.277 4.833 4.556 0.000 0.000 0.308 46 H C -0.678 174.565 175.328 -0.143 0.000 1.047 46 H CA 1.552 57.416 56.048 -0.306 0.000 1.371 46 H CB 0.403 30.129 29.762 -0.060 0.000 1.449 46 H HN 0.755 nan 8.280 nan 0.000 0.564 47 E N -0.338 119.800 120.200 -0.104 0.000 4.156 47 E HA -0.184 4.166 4.350 0.000 0.000 0.158 47 E C 0.106 176.595 176.600 -0.184 0.000 1.861 47 E CA 0.289 56.616 56.400 -0.122 0.000 0.926 47 E CB -0.797 28.829 29.700 -0.124 0.000 1.062 47 E HN 0.509 nan 8.360 nan 0.000 0.347 48 L N 3.590 124.762 121.223 -0.084 0.000 2.130 48 L HA 0.158 4.498 4.340 0.000 0.000 0.200 48 L C 1.433 178.274 176.870 -0.049 0.000 1.075 48 L CA 0.656 55.457 54.840 -0.066 0.000 0.768 48 L CB 0.060 42.140 42.059 0.035 0.000 0.933 48 L HN 0.490 nan 8.230 nan 0.000 0.451 49 I N 0.868 121.424 120.570 -0.024 0.000 2.256 49 I HA 0.066 4.236 4.170 0.000 0.000 0.294 49 I C -0.088 176.015 176.117 -0.023 0.000 1.127 49 I CA -0.240 61.051 61.300 -0.016 0.000 1.247 49 I CB 0.393 38.393 38.000 0.000 0.000 1.460 49 I HN 0.131 nan 8.210 nan 0.000 0.511 50 T N 4.358 118.891 114.554 -0.035 0.000 2.868 50 T HA 0.160 4.510 4.350 0.000 0.000 0.292 50 T C 0.712 175.404 174.700 -0.014 0.000 1.028 50 T CA -0.143 61.935 62.100 -0.036 0.000 1.059 50 T CB 0.915 69.751 68.868 -0.053 0.000 0.991 50 T HN 0.516 nan 8.240 nan 0.000 0.531 51 N N -0.307 118.389 118.700 -0.006 0.000 2.036 51 N HA 0.183 4.923 4.740 0.000 0.000 0.228 51 N C -0.243 175.279 175.510 0.019 0.000 1.368 51 N CA -0.255 52.808 53.050 0.021 0.000 0.846 51 N CB 0.312 38.820 38.487 0.035 0.000 1.145 51 N HN 0.707 nan 8.380 nan 0.000 0.502 52 I N -1.664 118.901 120.570 -0.008 0.000 2.352 52 I HA 0.696 4.866 4.170 0.000 0.000 0.290 52 I C 0.958 177.056 176.117 -0.032 0.000 1.036 52 I CA -0.037 61.255 61.300 -0.014 0.000 1.336 52 I CB 0.631 38.614 38.000 -0.028 0.000 1.407 52 I HN 0.137 nan 8.210 nan 0.000 0.497 53 G N 3.634 112.416 108.800 -0.029 0.000 2.192 53 G HA2 -0.218 3.742 3.960 0.000 0.000 0.193 53 G HA3 -0.218 3.742 3.960 0.000 0.000 0.193 53 G C 0.569 175.409 174.900 -0.101 0.000 0.999 53 G CA 0.182 45.242 45.100 -0.066 0.000 0.659 53 G HN 0.732 nan 8.290 nan 0.000 0.503 54 E N -0.052 120.118 120.200 -0.049 0.000 2.171 54 E HA -0.067 4.283 4.350 0.000 0.000 0.197 54 E C 0.645 177.125 176.600 -0.200 0.000 0.997 54 E CA 1.456 57.799 56.400 -0.095 0.000 0.810 54 E CB -0.050 29.764 29.700 0.190 0.000 0.738 54 E HN 0.397 nan 8.360 nan 0.000 0.467 55 T N 0.584 115.126 114.554 -0.021 0.000 3.504 55 T HA 0.430 4.780 4.350 0.000 0.000 0.286 55 T C -0.611 174.078 174.700 -0.019 0.000 1.530 55 T CA -0.360 61.758 62.100 0.031 0.000 1.652 55 T CB 0.940 69.970 68.868 0.270 0.000 0.895 55 T HN 0.128 nan 8.240 nan 0.000 0.674 56 A N 0.925 123.668 122.820 -0.128 0.000 2.351 56 A HA 0.734 5.054 4.320 0.000 0.000 0.257 56 A C 1.133 178.666 177.584 -0.085 0.000 1.087 56 A CA 0.090 52.068 52.037 -0.098 0.000 0.798 56 A CB -0.295 18.628 19.000 -0.129 0.000 1.033 56 A HN 1.143 nan 8.150 nan 0.000 0.488 57 G N -0.174 108.601 108.800 -0.041 0.000 2.479 57 G HA2 0.061 4.021 3.960 0.000 0.000 0.200 57 G HA3 0.061 4.021 3.960 0.000 0.000 0.200 57 G C -0.161 174.749 174.900 0.017 0.000 0.183 57 G CA 0.335 45.425 45.100 -0.018 0.000 1.081 57 G HN 1.589 nan 8.290 nan 0.000 0.495 58 V N 4.777 124.726 119.914 0.059 0.000 2.575 58 V HA 0.142 4.262 4.120 0.000 0.000 0.281 58 V C 0.913 177.058 176.094 0.086 0.000 1.087 58 V CA -0.440 61.928 62.300 0.113 0.000 1.193 58 V CB 0.690 32.616 31.823 0.171 0.000 1.426 58 V HN 0.777 nan 8.190 nan 0.000 0.623 59 V N 0.873 120.824 119.914 0.061 0.000 3.098 59 V HA -0.162 3.958 4.120 0.000 0.000 0.298 59 V C 1.876 178.004 176.094 0.057 0.000 1.200 59 V CA 0.589 62.918 62.300 0.049 0.000 1.321 59 V CB 0.347 32.191 31.823 0.035 0.000 0.947 59 V HN 0.835 nan 8.190 nan 0.000 0.513 60 Q N 1.222 121.051 119.800 0.048 0.000 2.439 60 Q HA -0.157 4.183 4.340 0.000 0.000 0.211 60 Q C 1.314 177.342 176.000 0.047 0.000 0.978 60 Q CA 1.690 57.523 55.803 0.049 0.000 0.897 60 Q CB -0.065 28.698 28.738 0.040 0.000 0.956 60 Q HN 0.850 nan 8.270 nan 0.000 0.483 61 D N -0.144 120.283 120.400 0.044 0.000 2.348 61 D HA -0.057 4.583 4.640 0.000 0.000 0.211 61 D C 1.280 177.608 176.300 0.047 0.000 0.998 61 D CA 0.153 54.177 54.000 0.040 0.000 0.873 61 D CB -0.007 40.812 40.800 0.031 0.000 0.925 61 D HN 0.395 nan 8.370 nan 0.000 0.524 62 I N 1.170 121.776 120.570 0.061 0.000 3.185 62 I HA -0.146 4.024 4.170 0.000 0.000 0.286 62 I C 1.552 177.710 176.117 0.067 0.000 1.323 62 I CA 0.616 61.962 61.300 0.077 0.000 1.392 62 I CB 0.019 38.087 38.000 0.112 0.000 1.063 62 I HN -0.091 nan 8.210 nan 0.000 0.525 63 G N -0.624 108.210 108.800 0.056 0.000 2.762 63 G HA2 -0.099 3.861 3.960 0.000 0.000 0.209 63 G HA3 -0.099 3.861 3.960 0.000 0.000 0.209 63 G C 1.443 176.370 174.900 0.044 0.000 1.134 63 G CA 0.512 45.644 45.100 0.052 0.000 0.781 63 G HN 0.513 nan 8.290 nan 0.000 0.528 64 S N 0.076 115.799 115.700 0.039 0.000 2.562 64 S HA 0.038 4.508 4.470 0.000 0.000 0.221 64 S C 0.644 175.261 174.600 0.029 0.000 0.975 64 S CA -0.003 58.216 58.200 0.031 0.000 0.918 64 S CB 0.107 63.323 63.200 0.027 0.000 0.772 64 S HN 0.260 nan 8.310 nan 0.000 0.531 65 D N 3.639 124.059 120.400 0.034 0.000 2.352 65 D HA 0.140 4.780 4.640 0.000 0.000 0.245 65 D C -1.095 175.221 176.300 0.027 0.000 1.224 65 D CA -1.725 52.292 54.000 0.029 0.000 0.879 65 D CB 1.538 42.359 40.800 0.035 0.000 1.057 65 D HN 0.113 nan 8.370 nan 0.000 0.491 66 P HA -0.187 nan 4.420 nan 0.000 0.216 66 P C 1.354 178.662 177.300 0.012 0.000 1.150 66 P CA 1.337 64.448 63.100 0.018 0.000 0.837 66 P CB -0.227 31.480 31.700 0.013 0.000 0.786 67 T N -2.545 112.013 114.554 0.006 0.000 2.918 67 T HA -0.095 4.255 4.350 0.000 0.000 0.271 67 T C 1.041 175.733 174.700 -0.013 0.000 1.104 67 T CA 0.579 62.676 62.100 -0.005 0.000 1.114 67 T CB -0.983 67.879 68.868 -0.010 0.000 0.855 67 T HN -0.003 nan 8.240 nan 0.000 0.518 68 L N 2.272 123.496 121.223 0.002 0.000 2.421 68 L HA 0.470 4.810 4.340 0.000 0.000 0.263 68 L C -1.886 174.982 176.870 -0.003 0.000 1.122 68 L CA -2.571 52.265 54.840 -0.008 0.000 0.804 68 L CB 0.784 42.860 42.059 0.029 0.000 1.150 68 L HN 0.060 nan 8.230 nan 0.000 0.457 69 P HA 0.330 nan 4.420 nan 0.000 0.284 69 P C -1.428 176.067 177.300 0.325 0.000 1.258 69 P CA -0.720 62.408 63.100 0.047 0.000 0.824 69 P CB 1.320 32.859 31.700 -0.268 0.000 1.038 70 R N 0.970 121.657 120.500 0.312 0.000 2.664 70 R HA 0.624 4.964 4.340 0.000 0.000 0.286 70 R C 0.195 176.612 176.300 0.195 0.000 0.967 70 R CA -0.583 55.659 56.100 0.238 0.000 0.933 70 R CB 1.639 32.016 30.300 0.128 0.000 1.146 70 R HN 0.675 nan 8.270 nan 0.000 0.468 71 S N -0.846 114.873 115.700 0.032 0.000 2.599 71 S HA 0.292 4.762 4.470 0.000 0.000 0.287 71 S C -0.077 174.518 174.600 -0.009 0.000 1.105 71 S CA -0.852 57.307 58.200 -0.068 0.000 0.899 71 S CB 2.091 65.096 63.200 -0.326 0.000 1.100 71 S HN 0.628 nan 8.310 nan 0.000 0.482 72 D N 0.117 120.511 120.400 -0.010 0.000 2.525 72 D HA 0.160 4.800 4.640 0.000 0.000 0.229 72 D C 0.414 176.707 176.300 -0.012 0.000 1.202 72 D CA -0.476 53.524 54.000 0.000 0.000 0.828 72 D CB 0.054 40.856 40.800 0.004 0.000 1.008 72 D HN 0.401 nan 8.370 nan 0.000 0.493 73 R N 0.717 121.205 120.500 -0.021 0.000 2.811 73 R HA 0.396 4.736 4.340 0.000 0.000 0.237 73 R C 0.409 176.702 176.300 -0.011 0.000 1.231 73 R CA -0.374 55.707 56.100 -0.033 0.000 1.070 73 R CB 0.277 30.527 30.300 -0.083 0.000 1.126 73 R HN 0.281 nan 8.270 nan 0.000 0.540 74 E N -0.448 119.731 120.200 -0.035 0.000 2.308 74 E HA 0.275 4.625 4.350 0.000 0.000 0.275 74 E C -0.558 175.886 176.600 -0.259 0.000 0.890 74 E CA -1.019 55.346 56.400 -0.060 0.000 0.754 74 E CB 1.083 30.780 29.700 -0.004 0.000 1.207 74 E HN 0.662 nan 8.360 nan 0.000 0.426 75 C N 1.487 120.531 119.300 -0.427 0.000 2.801 75 C HA 0.123 4.583 4.460 0.000 0.000 0.376 75 C C -1.140 173.491 174.990 -0.597 0.000 1.323 75 C CA -0.785 57.726 59.018 -0.845 0.000 2.170 75 C CB -0.457 26.980 27.740 -0.505 0.000 2.650 75 C HN 0.740 nan 8.230 nan 0.000 0.736 76 P HA 0.000 nan 4.420 nan 0.000 0.222 76 P C 1.199 178.192 177.300 -0.511 0.000 1.153 76 P CA 1.600 64.459 63.100 -0.402 0.000 0.798 76 P CB 0.117 31.662 31.700 -0.257 0.000 0.796 77 K N -1.448 118.635 120.400 -0.528 0.000 2.401 77 K HA 0.045 4.365 4.320 0.000 0.000 0.230 77 K C 2.111 178.377 176.600 -0.557 0.000 1.183 77 K CA 0.838 56.819 56.287 -0.510 0.000 0.798 77 K CB -1.166 31.139 32.500 -0.324 0.000 1.455 77 K HN 0.077 nan 8.250 nan 0.000 0.430 78 C N 2.077 121.176 119.300 -0.334 0.000 2.399 78 C HA -0.170 4.290 4.460 0.000 0.000 0.282 78 C C 0.865 175.803 174.990 -0.086 0.000 1.227 78 C CA 0.961 59.869 59.018 -0.184 0.000 1.827 78 C CB -1.519 26.137 27.740 -0.140 0.000 2.068 78 C HN 0.603 nan 8.230 nan 0.000 0.500 79 H N 0.618 119.603 119.070 -0.142 0.000 2.884 79 H HA -0.141 4.415 4.556 0.000 0.000 0.289 79 H C 0.910 176.177 175.328 -0.102 0.000 1.142 79 H CA 1.125 57.093 56.048 -0.133 0.000 1.158 79 H CB -1.948 27.752 29.762 -0.103 0.000 1.325 79 H HN 0.722 nan 8.280 nan 0.000 0.366 80 S N -0.355 115.351 115.700 0.010 0.000 2.612 80 S HA 0.296 4.766 4.470 0.000 0.000 0.253 80 S C 1.368 175.974 174.600 0.010 0.000 1.346 80 S CA -0.196 58.009 58.200 0.008 0.000 0.976 80 S CB 0.883 64.088 63.200 0.007 0.000 0.949 80 S HN 0.401 nan 8.310 nan 0.000 0.584 81 R N 0.510 121.021 120.500 0.019 0.000 2.734 81 R HA 0.272 4.612 4.340 0.000 0.000 0.395 81 R C -0.921 175.403 176.300 0.040 0.000 1.096 81 R CA -0.004 56.110 56.100 0.024 0.000 1.071 81 R CB 0.544 30.849 30.300 0.009 0.000 1.348 81 R HN 0.522 nan 8.270 nan 0.000 0.600 82 E N 1.405 121.642 120.200 0.061 0.000 2.460 82 E HA 0.255 4.605 4.350 0.000 0.000 0.249 82 E C -1.087 175.575 176.600 0.103 0.000 0.962 82 E CA -0.568 55.874 56.400 0.070 0.000 0.787 82 E CB 1.237 30.972 29.700 0.058 0.000 1.341 82 E HN 0.190 nan 8.360 nan 0.000 0.407 83 N N 1.424 120.188 118.700 0.108 0.000 2.292 83 N HA 0.401 5.141 4.740 0.000 0.000 0.303 83 N C -1.265 174.309 175.510 0.107 0.000 1.140 83 N CA -0.642 52.489 53.050 0.134 0.000 0.788 83 N CB 2.891 41.484 38.487 0.177 0.000 1.361 83 N HN 0.165 nan 8.380 nan 0.000 0.489 84 V N 3.311 123.280 119.914 0.091 0.000 2.439 84 V HA 0.442 4.562 4.120 0.000 0.000 0.277 84 V C -0.888 175.205 176.094 -0.002 0.000 1.008 84 V CA -0.710 61.662 62.300 0.120 0.000 0.846 84 V CB -0.511 31.348 31.823 0.060 0.000 1.031 84 V HN 0.613 nan 8.190 nan 0.000 0.441 85 F N 5.815 125.524 119.950 -0.402 0.000 2.380 85 F HA 0.962 5.489 4.527 0.000 0.000 0.319 85 F C -0.308 175.214 175.800 -0.464 0.000 1.113 85 F CA -0.769 56.814 58.000 -0.695 0.000 1.056 85 F CB 1.020 39.459 39.000 -0.934 0.000 1.289 85 F HN 0.486 nan 8.300 nan 0.000 0.515 86 F N -1.667 118.186 119.950 -0.162 0.000 3.306 86 F HA 0.576 5.103 4.527 0.000 0.000 0.326 86 F C -1.633 174.022 175.800 -0.241 0.000 1.169 86 F CA -1.901 55.949 58.000 -0.251 0.000 0.883 86 F CB 0.708 39.589 39.000 -0.197 0.000 1.505 86 F HN 0.537 nan 8.300 nan 0.000 0.504 87 Q N -0.260 119.609 119.800 0.115 0.000 2.445 87 Q HA 0.511 4.851 4.340 0.000 0.000 0.281 87 Q C -0.784 174.989 176.000 -0.377 0.000 1.101 87 Q CA -1.419 54.322 55.803 -0.103 0.000 0.833 87 Q CB 2.195 30.873 28.738 -0.099 0.000 1.416 87 Q HN 0.772 nan 8.270 nan 0.000 0.451 88 S N 1.260 116.685 115.700 -0.458 0.000 2.885 88 S HA -0.098 4.372 4.470 0.000 0.000 0.334 88 S C 0.582 174.956 174.600 -0.377 0.000 1.224 88 S CA 0.084 57.979 58.200 -0.507 0.000 1.080 88 S CB 0.218 63.260 63.200 -0.263 0.000 0.801 88 S HN 0.404 nan 8.310 nan 0.000 0.510 89 Q N 3.023 122.565 119.800 -0.430 0.000 2.452 89 Q HA 0.032 4.372 4.340 0.000 0.000 0.214 89 Q C 0.327 176.195 176.000 -0.219 0.000 0.966 89 Q CA 0.428 56.027 55.803 -0.340 0.000 0.964 89 Q CB -0.121 28.390 28.738 -0.379 0.000 0.992 89 Q HN 0.714 nan 8.270 nan 0.000 0.517 90 Q N 1.453 121.142 119.800 -0.185 0.000 2.441 90 Q HA 0.096 4.436 4.340 0.000 0.000 0.234 90 Q C -0.320 175.615 176.000 -0.108 0.000 1.078 90 Q CA -0.413 55.316 55.803 -0.124 0.000 0.907 90 Q CB 0.494 29.175 28.738 -0.095 0.000 1.269 90 Q HN -0.044 nan 8.270 nan 0.000 0.502 91 R N 3.136 123.576 120.500 -0.100 0.000 4.510 91 R HA 0.056 4.396 4.340 0.000 0.000 0.170 91 R C -0.114 176.148 176.300 -0.063 0.000 1.906 91 R CA 0.271 56.321 56.100 -0.084 0.000 1.492 91 R CB -0.931 29.321 30.300 -0.080 0.000 1.383 91 R HN 0.425 nan 8.270 nan 0.000 0.823 92 R N 0.284 120.749 120.500 -0.058 0.000 2.732 92 R HA 0.219 4.559 4.340 0.000 0.000 0.278 92 R C 0.784 177.064 176.300 -0.035 0.000 0.976 92 R CA -0.631 55.444 56.100 -0.042 0.000 0.963 92 R CB 1.413 31.690 30.300 -0.038 0.000 1.150 92 R HN 0.074 nan 8.270 nan 0.000 0.478 93 K N 1.115 121.500 120.400 -0.026 0.000 1.973 93 K HA -0.136 4.184 4.320 0.000 0.000 0.210 93 K C 0.992 177.583 176.600 -0.015 0.000 1.045 93 K CA 1.864 58.139 56.287 -0.020 0.000 0.937 93 K CB -0.082 32.409 32.500 -0.015 0.000 0.721 93 K HN 0.699 nan 8.250 nan 0.000 0.438 94 D N 1.215 121.609 120.400 -0.010 0.000 2.411 94 D HA -0.086 4.554 4.640 0.000 0.000 0.226 94 D C 0.175 176.475 176.300 -0.001 0.000 0.988 94 D CA 0.577 54.575 54.000 -0.004 0.000 0.938 94 D CB -0.718 40.081 40.800 -0.000 0.000 0.883 94 D HN 0.043 nan 8.370 nan 0.000 0.525 95 T N 1.219 115.768 114.554 -0.008 0.000 2.856 95 T HA 0.147 4.497 4.350 0.000 0.000 0.329 95 T C 0.784 175.490 174.700 0.009 0.000 1.094 95 T CA 0.030 62.127 62.100 -0.005 0.000 1.112 95 T CB 0.951 69.803 68.868 -0.027 0.000 1.009 95 T HN 0.309 nan 8.240 nan 0.000 0.550 96 S N 1.194 116.912 115.700 0.030 0.000 2.672 96 S HA 0.494 4.964 4.470 0.000 0.000 0.276 96 S C 0.207 174.840 174.600 0.055 0.000 1.207 96 S CA -1.052 57.177 58.200 0.048 0.000 1.002 96 S CB 0.778 64.020 63.200 0.070 0.000 0.998 96 S HN 0.626 nan 8.310 nan 0.000 0.542 97 M N 2.090 121.726 119.600 0.060 0.000 3.179 97 M HA 0.264 4.744 4.480 0.000 0.000 0.267 97 M C -1.020 175.342 176.300 0.104 0.000 1.212 97 M CA -0.322 55.015 55.300 0.061 0.000 1.105 97 M CB 0.076 32.699 32.600 0.039 0.000 1.211 97 M HN 0.425 nan 8.290 nan 0.000 0.541 98 V N 0.745 120.758 119.914 0.166 0.000 2.997 98 V HA 0.485 4.605 4.120 0.000 0.000 0.311 98 V C 0.226 176.509 176.094 0.316 0.000 1.066 98 V CA -0.902 61.527 62.300 0.215 0.000 1.039 98 V CB 1.711 33.659 31.823 0.209 0.000 1.081 98 V HN 0.392 nan 8.190 nan 0.000 0.467 99 L N 1.418 122.803 121.223 0.270 0.000 2.334 99 L HA 0.605 4.945 4.340 0.000 0.000 0.272 99 L C -1.248 175.789 176.870 0.278 0.000 1.020 99 L CA -0.355 54.600 54.840 0.191 0.000 0.812 99 L CB 1.167 43.108 42.059 -0.198 0.000 1.264 99 L HN 0.402 nan 8.230 nan 0.000 0.439 100 F N 1.545 121.312 119.950 -0.305 0.000 2.430 100 F HA 0.494 5.021 4.527 0.000 0.000 0.362 100 F C -0.129 175.325 175.800 -0.576 0.000 1.103 100 F CA -0.981 56.887 58.000 -0.219 0.000 1.045 100 F CB 0.674 39.709 39.000 0.059 0.000 1.276 100 F HN 0.131 nan 8.300 nan 0.000 0.444 101 F N 1.389 121.027 119.950 -0.522 0.000 2.348 101 F HA 0.745 5.272 4.527 0.000 0.000 0.308 101 F C 0.494 176.035 175.800 -0.432 0.000 1.175 101 F CA -1.105 56.511 58.000 -0.639 0.000 1.080 101 F CB 0.310 38.616 39.000 -1.156 0.000 1.341 101 F HN 0.046 nan 8.300 nan 0.000 0.518 102 V N -0.868 119.049 119.914 0.006 0.000 3.182 102 V HA 0.413 4.533 4.120 0.000 0.000 0.308 102 V C -1.150 175.103 176.094 0.266 0.000 1.240 102 V CA -1.109 61.271 62.300 0.132 0.000 1.063 102 V CB 2.505 34.344 31.823 0.028 0.000 1.076 102 V HN 0.950 nan 8.190 nan 0.000 0.446 103 C N 1.114 120.553 119.300 0.231 0.000 2.411 103 C HA 0.583 5.043 4.460 0.000 0.000 0.330 103 C C 1.347 176.406 174.990 0.115 0.000 1.224 103 C CA -0.380 58.747 59.018 0.181 0.000 1.770 103 C CB 0.419 28.250 27.740 0.151 0.000 2.297 103 C HN 0.844 nan 8.230 nan 0.000 0.507 104 L N 2.836 124.113 121.223 0.090 0.000 2.354 104 L HA 0.134 4.474 4.340 0.000 0.000 0.212 104 L C 1.526 178.429 176.870 0.055 0.000 1.091 104 L CA 0.677 55.558 54.840 0.068 0.000 0.828 104 L CB -0.270 41.825 42.059 0.060 0.000 0.973 104 L HN 0.669 nan 8.230 nan 0.000 0.461 105 S N -0.664 115.067 115.700 0.052 0.000 2.519 105 S HA 0.165 4.635 4.470 0.000 0.000 0.245 105 S C 0.630 175.247 174.600 0.028 0.000 1.152 105 S CA 0.096 58.317 58.200 0.034 0.000 1.175 105 S CB -0.071 63.143 63.200 0.022 0.000 0.829 105 S HN 0.649 nan 8.310 nan 0.000 0.472 106 C N -2.336 116.990 119.300 0.044 0.000 5.970 106 C HA 0.249 4.709 4.460 0.000 0.000 0.289 106 C C 0.469 175.504 174.990 0.074 0.000 0.802 106 C CA 0.326 59.369 59.018 0.041 0.000 2.338 106 C CB -0.741 27.008 27.740 0.016 0.000 1.815 106 C HN 0.384 nan 8.230 nan 0.000 0.367 107 S N 1.154 116.917 115.700 0.105 0.000 3.808 107 S HA -0.124 4.346 4.470 0.000 0.000 0.312 107 S C -0.390 174.318 174.600 0.181 0.000 1.134 107 S CA 1.138 59.412 58.200 0.125 0.000 0.884 107 S CB -1.969 61.287 63.200 0.094 0.000 0.918 107 S HN 1.192 nan 8.310 nan 0.000 0.523 108 H N 0.186 119.316 119.070 0.100 0.000 2.525 108 H HA 0.723 5.279 4.556 0.000 0.000 0.340 108 H C 0.113 175.580 175.328 0.231 0.000 1.168 108 H CA -0.446 55.675 56.048 0.121 0.000 1.247 108 H CB 0.625 30.422 29.762 0.058 0.000 1.568 108 H HN 0.332 nan 8.280 nan 0.000 0.536 109 I N 5.744 126.040 120.570 -0.457 0.000 2.503 109 I HA 0.179 4.349 4.170 0.000 0.000 0.277 109 I C -0.890 175.148 176.117 -0.131 0.000 1.078 109 I CA -0.453 60.752 61.300 -0.160 0.000 1.184 109 I CB -0.163 37.790 38.000 -0.080 0.000 1.353 109 I HN 0.329 nan 8.210 nan 0.000 0.490 110 F N 2.223 122.086 119.950 -0.145 0.000 2.422 110 F HA 0.781 5.308 4.527 0.000 0.000 0.333 110 F C 0.266 176.063 175.800 -0.005 0.000 1.095 110 F CA -0.643 57.298 58.000 -0.097 0.000 1.038 110 F CB 0.840 39.800 39.000 -0.067 0.000 1.156 110 F HN 0.061 nan 8.300 nan 0.000 0.483 111 T N 0.467 114.981 114.554 -0.066 0.000 2.897 111 T HA 0.296 4.646 4.350 0.000 0.000 0.278 111 T C 0.564 175.274 174.700 0.016 0.000 0.981 111 T CA -0.372 61.659 62.100 -0.114 0.000 0.973 111 T CB 1.424 70.112 68.868 -0.301 0.000 1.092 111 T HN 0.749 nan 8.240 nan 0.000 0.543 112 S N -0.252 115.522 115.700 0.123 0.000 2.562 112 S HA 0.190 4.660 4.470 0.000 0.000 0.246 112 S C -0.168 174.471 174.600 0.066 0.000 1.056 112 S CA -0.666 57.598 58.200 0.106 0.000 1.042 112 S CB -0.188 63.158 63.200 0.244 0.000 0.822 112 S HN 0.577 nan 8.310 nan 0.000 0.465 113 D N 2.046 122.458 120.400 0.021 0.000 2.382 113 D HA 0.181 4.821 4.640 0.000 0.000 0.245 113 D C 0.069 176.379 176.300 0.015 0.000 1.120 113 D CA 0.358 54.365 54.000 0.012 0.000 0.890 113 D CB 0.915 41.700 40.800 -0.025 0.000 1.201 113 D HN 0.428 nan 8.370 nan 0.000 0.433 114 Q N 2.315 122.128 119.800 0.021 0.000 2.144 114 Q HA 0.179 4.519 4.340 0.000 0.000 0.305 114 Q C 0.218 176.228 176.000 0.016 0.000 0.876 114 Q CA -0.196 55.617 55.803 0.018 0.000 1.130 114 Q CB 1.134 29.885 28.738 0.021 0.000 1.267 114 Q HN 0.336 nan 8.270 nan 0.000 0.433 115 K N -0.884 119.525 120.400 0.015 0.000 2.924 115 K HA 0.186 4.506 4.320 0.000 0.000 0.232 115 K C 0.241 176.848 176.600 0.011 0.000 1.932 115 K CA -0.321 55.974 56.287 0.014 0.000 1.209 115 K CB 0.580 33.091 32.500 0.019 0.000 2.242 115 K HN 0.056 nan 8.250 nan 0.000 0.463 116 N N 1.928 120.635 118.700 0.011 0.000 2.366 116 N HA 0.202 4.942 4.740 0.000 0.000 0.277 116 N C -0.788 174.722 175.510 0.000 0.000 1.275 116 N CA 0.289 53.343 53.050 0.008 0.000 0.964 116 N CB 0.713 39.207 38.487 0.011 0.000 1.167 116 N HN 0.054 nan 8.380 nan 0.000 0.568 117 K N 0.737 121.136 120.400 -0.002 0.000 2.535 117 K HA 0.426 4.746 4.320 0.000 0.000 0.251 117 K C -0.946 175.649 176.600 -0.008 0.000 0.942 117 K CA -0.486 55.798 56.287 -0.006 0.000 0.798 117 K CB 2.432 34.934 32.500 0.002 0.000 1.267 117 K HN 0.364 nan 8.250 nan 0.000 0.434 118 R N 0.728 121.215 120.500 -0.021 0.000 2.686 118 R HA 0.391 4.731 4.340 0.000 0.000 0.286 118 R C -0.045 176.255 176.300 0.000 0.000 0.969 118 R CA -0.635 55.454 56.100 -0.019 0.000 0.898 118 R CB 1.968 32.235 30.300 -0.055 0.000 1.183 118 R HN 0.537 nan 8.270 nan 0.000 0.456 119 T N 0.459 115.026 114.554 0.020 0.000 2.971 119 T HA 0.081 4.431 4.350 0.000 0.000 0.252 119 T C 0.342 175.068 174.700 0.044 0.000 1.022 119 T CA 0.278 62.408 62.100 0.050 0.000 0.980 119 T CB 0.450 69.350 68.868 0.053 0.000 1.044 119 T HN 0.423 nan 8.240 nan 0.000 0.501 120 Q N 0.000 119.820 119.800 0.033 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.830 55.803 0.044 0.000 1.022 120 Q CB 0.000 28.765 28.738 0.044 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481