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 1y77_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 0.078 0.000 0.612 3 T N 4.826 119.321 114.554 -0.099 0.000 2.460 3 T HA -0.141 4.209 4.350 0.000 0.000 0.469 3 T C 0.349 174.939 174.700 -0.184 0.000 1.020 3 T CA 0.779 62.753 62.100 -0.211 0.000 3.926 3 T CB -1.354 67.423 68.868 -0.151 0.000 0.571 3 T HN 0.464 nan 8.240 nan 0.000 0.200 4 F N 0.727 120.585 119.950 -0.153 0.000 2.239 4 F HA 0.759 5.286 4.527 0.000 0.000 0.288 4 F C 0.606 176.199 175.800 -0.344 0.000 1.225 4 F CA -1.798 56.053 58.000 -0.248 0.000 1.162 4 F CB 0.573 39.431 39.000 -0.236 0.000 1.484 4 F HN 0.338 nan 8.300 nan 0.000 0.512 5 R N -0.259 120.316 120.500 0.124 0.000 2.680 5 R HA 0.504 4.844 4.340 0.000 0.000 0.269 5 R C -1.887 174.347 176.300 -0.110 0.000 1.026 5 R CA -0.753 55.240 56.100 -0.179 0.000 0.889 5 R CB 1.532 31.723 30.300 -0.183 0.000 1.241 5 R HN 0.723 nan 8.270 nan 0.000 0.463 6 F N 1.079 121.020 119.950 -0.015 0.000 2.461 6 F HA 0.522 5.049 4.527 0.000 0.000 0.332 6 F C 0.932 176.629 175.800 -0.173 0.000 1.073 6 F CA -1.196 56.750 58.000 -0.090 0.000 1.017 6 F CB 0.868 39.848 39.000 -0.034 0.000 1.301 6 F HN 0.553 nan 8.300 nan 0.000 0.492 7 C N 0.364 119.638 119.300 -0.044 0.000 2.345 7 C HA 0.751 5.211 4.460 0.000 0.000 0.369 7 C C 0.411 175.365 174.990 -0.061 0.000 1.273 7 C CA -1.108 57.690 59.018 -0.366 0.000 2.310 7 C CB 1.088 28.459 27.740 -0.615 0.000 2.219 7 C HN 1.002 nan 8.230 nan 0.000 0.587 8 R N 1.104 121.646 120.500 0.069 0.000 2.527 8 R HA 0.441 4.781 4.340 0.000 0.000 0.236 8 R C 1.080 177.478 176.300 0.163 0.000 1.257 8 R CA 0.280 56.491 56.100 0.184 0.000 1.088 8 R CB 0.027 30.488 30.300 0.267 0.000 1.396 8 R HN 0.887 nan 8.270 nan 0.000 0.571 9 D N -0.557 119.925 120.400 0.136 0.000 4.515 9 D HA -0.411 4.229 4.640 0.000 0.000 0.300 9 D C 1.378 177.724 176.300 0.077 0.000 0.559 9 D CA 2.332 56.393 54.000 0.102 0.000 1.531 9 D CB -1.466 39.400 40.800 0.110 0.000 0.894 9 D HN 0.735 nan 8.370 nan 0.000 0.374 10 C N 0.793 120.139 119.300 0.076 0.000 2.626 10 C HA 0.370 4.830 4.460 0.000 0.000 0.266 10 C C 1.029 176.035 174.990 0.026 0.000 1.317 10 C CA 0.197 59.242 59.018 0.045 0.000 1.716 10 C CB -1.801 25.964 27.740 0.042 0.000 1.819 10 C HN 0.615 nan 8.230 nan 0.000 0.578 11 N N 2.109 120.833 118.700 0.040 0.000 2.684 11 N HA -0.217 4.523 4.740 0.000 0.000 0.284 11 N C -0.300 175.182 175.510 -0.047 0.000 1.067 11 N CA 1.037 54.108 53.050 0.036 0.000 0.791 11 N CB -1.383 37.135 38.487 0.052 0.000 0.934 11 N HN 0.882 nan 8.380 nan 0.000 0.566 12 N N -0.290 118.384 118.700 -0.043 0.000 3.254 12 N HA 0.502 5.242 4.740 0.000 0.000 0.344 12 N C -0.122 175.317 175.510 -0.119 0.000 1.417 12 N CA -0.850 52.140 53.050 -0.100 0.000 0.646 12 N CB 0.309 38.782 38.487 -0.022 0.000 1.493 12 N HN 0.289 nan 8.380 nan 0.000 0.547 13 M N 1.190 120.755 119.600 -0.058 0.000 2.471 13 M HA 0.451 4.931 4.480 0.000 0.000 0.309 13 M C -1.726 174.579 176.300 0.008 0.000 1.186 13 M CA -0.255 54.988 55.300 -0.095 0.000 1.008 13 M CB 1.032 33.497 32.600 -0.225 0.000 1.551 13 M HN 0.254 nan 8.290 nan 0.000 0.477 14 L N 4.292 125.445 121.223 -0.117 0.000 2.377 14 L HA 0.405 4.745 4.340 0.000 0.000 0.270 14 L C -1.624 175.236 176.870 -0.016 0.000 0.991 14 L CA -0.767 54.065 54.840 -0.012 0.000 0.851 14 L CB 0.744 42.727 42.059 -0.127 0.000 1.218 14 L HN 0.677 nan 8.230 nan 0.000 0.420 15 Y N 3.857 124.175 120.300 0.030 0.000 2.308 15 Y HA 0.414 4.964 4.550 0.000 0.000 0.329 15 Y C -1.967 174.071 175.900 0.229 0.000 1.111 15 Y CA -2.954 55.197 58.100 0.086 0.000 1.179 15 Y CB 0.458 38.942 38.460 0.040 0.000 1.201 15 Y HN 0.349 nan 8.280 nan 0.000 0.483 16 P HA 0.446 nan 4.420 nan 0.000 0.286 16 P C -0.826 176.554 177.300 0.133 0.000 1.261 16 P CA -0.620 62.656 63.100 0.294 0.000 0.821 16 P CB 1.859 33.720 31.700 0.268 0.000 1.013 17 R N 0.636 121.164 120.500 0.047 0.000 2.774 17 R HA 0.378 4.718 4.340 0.000 0.000 0.272 17 R C -0.406 175.881 176.300 -0.021 0.000 1.000 17 R CA -0.814 55.299 56.100 0.022 0.000 0.906 17 R CB 2.456 32.776 30.300 0.034 0.000 1.227 17 R HN 0.543 nan 8.270 nan 0.000 0.468 18 E N 1.151 121.342 120.200 -0.015 0.000 2.242 18 E HA 0.052 4.402 4.350 0.000 0.000 0.275 18 E C -1.082 175.507 176.600 -0.019 0.000 1.002 18 E CA -0.477 55.908 56.400 -0.026 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 3.952 124.338 120.400 -0.023 0.000 2.479 19 D HA 0.088 4.728 4.640 0.000 0.000 0.218 19 D C 0.440 176.732 176.300 -0.013 0.000 1.131 19 D CA -0.067 53.924 54.000 -0.016 0.000 0.916 19 D CB 0.668 41.457 40.800 -0.018 0.000 1.022 19 D HN 0.434 nan 8.370 nan 0.000 0.515 20 K N 1.956 122.350 120.400 -0.009 0.000 2.032 20 K HA -0.188 4.132 4.320 0.000 0.000 0.209 20 K C 1.651 178.247 176.600 -0.007 0.000 1.048 20 K CA 1.009 57.291 56.287 -0.007 0.000 0.927 20 K CB 0.272 32.769 32.500 -0.005 0.000 0.712 20 K HN 0.456 nan 8.250 nan 0.000 0.441 21 E N 0.759 120.955 120.200 -0.006 0.000 2.051 21 E HA -0.139 4.211 4.350 0.000 0.000 0.192 21 E C 1.571 178.167 176.600 -0.006 0.000 0.991 21 E CA 0.903 57.300 56.400 -0.005 0.000 0.799 21 E CB 0.135 29.833 29.700 -0.004 0.000 0.748 21 E HN 0.248 nan 8.360 nan 0.000 0.449 22 N N 0.799 119.495 118.700 -0.007 0.000 2.336 22 N HA -0.031 4.709 4.740 0.000 0.000 0.189 22 N C -0.582 174.923 175.510 -0.009 0.000 1.113 22 N CA 0.120 53.165 53.050 -0.007 0.000 0.858 22 N CB 0.238 38.720 38.487 -0.008 0.000 0.970 22 N HN 0.078 nan 8.380 nan 0.000 0.471 23 N N 1.207 119.900 118.700 -0.011 0.000 2.621 23 N HA -0.191 4.549 4.740 0.000 0.000 0.269 23 N C -0.898 174.602 175.510 -0.017 0.000 1.154 23 N CA 0.735 53.778 53.050 -0.012 0.000 0.696 23 N CB -0.758 37.724 38.487 -0.008 0.000 0.878 23 N HN 0.571 nan 8.380 nan 0.000 0.550 24 R N -1.696 118.789 120.500 -0.026 0.000 2.728 24 R HA 0.631 4.971 4.340 0.000 0.000 0.274 24 R C -1.690 174.573 176.300 -0.062 0.000 1.032 24 R CA -1.146 54.932 56.100 -0.037 0.000 0.866 24 R CB 0.718 31.000 30.300 -0.031 0.000 1.263 24 R HN 0.022 nan 8.270 nan 0.000 0.475 25 L N 1.685 122.851 121.223 -0.095 0.000 2.325 25 L HA 0.633 4.973 4.340 0.000 0.000 0.279 25 L C -1.312 175.413 176.870 -0.242 0.000 1.054 25 L CA -0.411 54.323 54.840 -0.177 0.000 0.804 25 L CB 1.390 43.315 42.059 -0.223 0.000 1.200 25 L HN 0.659 nan 8.230 nan 0.000 0.436 26 L N 3.921 124.970 121.223 -0.290 0.000 2.359 26 L HA 0.581 4.921 4.340 0.000 0.000 0.256 26 L C -0.996 175.666 176.870 -0.347 0.000 1.026 26 L CA -0.559 54.136 54.840 -0.242 0.000 0.828 26 L CB 2.079 44.105 42.059 -0.056 0.000 1.406 26 L HN 0.499 nan 8.230 nan 0.000 0.413 27 F N -0.338 119.673 119.950 0.101 0.000 2.661 27 F HA 0.657 5.184 4.527 0.000 0.000 0.347 27 F C -0.057 175.816 175.800 0.121 0.000 1.086 27 F CA -0.353 57.706 58.000 0.098 0.000 1.016 27 F CB 2.197 41.243 39.000 0.077 0.000 1.368 27 F HN 0.600 nan 8.300 nan 0.000 0.505 28 E N -1.154 119.253 120.200 0.345 0.000 2.388 28 E HA 0.384 4.734 4.350 0.000 0.000 0.269 28 E C -2.092 174.610 176.600 0.170 0.000 1.172 28 E CA -1.098 55.441 56.400 0.232 0.000 0.887 28 E CB 1.576 31.388 29.700 0.187 0.000 1.544 28 E HN 0.645 nan 8.360 nan 0.000 0.451 29 C N 0.467 119.840 119.300 0.122 0.000 2.411 29 C HA 0.636 5.096 4.460 0.000 0.000 0.330 29 C C 0.278 175.276 174.990 0.012 0.000 1.224 29 C CA -0.452 58.616 59.018 0.083 0.000 1.770 29 C CB 0.675 28.454 27.740 0.066 0.000 2.297 29 C HN 0.786 nan 8.230 nan 0.000 0.507 30 R N 2.887 123.345 120.500 -0.071 0.000 2.609 30 R HA 0.202 4.542 4.340 0.000 0.000 0.326 30 R C 0.622 176.865 176.300 -0.094 0.000 1.090 30 R CA 0.059 56.046 56.100 -0.189 0.000 1.072 30 R CB 0.469 30.454 30.300 -0.524 0.000 1.330 30 R HN 0.893 nan 8.270 nan 0.000 0.572 31 T N -1.477 113.061 114.554 -0.027 0.000 3.330 31 T HA 0.014 4.364 4.350 0.000 0.000 0.240 31 T C 1.458 176.164 174.700 0.011 0.000 0.988 31 T CA 0.220 62.316 62.100 -0.008 0.000 1.253 31 T CB -0.306 68.567 68.868 0.007 0.000 1.163 31 T HN 0.414 nan 8.240 nan 0.000 0.382 32 C N 1.241 120.562 119.300 0.036 0.000 1.319 32 C HA 0.705 5.165 4.460 0.000 0.000 0.170 32 C C 1.710 176.737 174.990 0.062 0.000 3.029 32 C CA -0.080 58.970 59.018 0.054 0.000 1.842 32 C CB -0.246 27.546 27.740 0.086 0.000 2.315 32 C HN 0.371 nan 8.230 nan 0.000 0.249 33 S N -1.800 113.957 115.700 0.095 0.000 2.817 33 S HA 0.216 4.686 4.470 0.000 0.000 0.262 33 S C -0.107 174.587 174.600 0.157 0.000 1.051 33 S CA -0.407 57.849 58.200 0.093 0.000 1.185 33 S CB -0.526 62.706 63.200 0.054 0.000 1.152 33 S HN 0.696 nan 8.310 nan 0.000 0.653 34 Y N 2.414 122.740 120.300 0.042 0.000 2.844 34 Y HA 0.136 4.686 4.550 0.000 0.000 0.350 34 Y C -0.487 175.453 175.900 0.067 0.000 1.277 34 Y CA 0.591 58.725 58.100 0.056 0.000 1.478 34 Y CB 0.412 38.913 38.460 0.069 0.000 1.346 34 Y HN -0.004 nan 8.280 nan 0.000 0.660 35 V N 4.477 124.755 119.914 0.608 0.000 2.823 35 V HA 0.206 4.326 4.120 0.000 0.000 0.296 35 V C -1.351 174.979 176.094 0.393 0.000 1.250 35 V CA -0.901 61.665 62.300 0.443 0.000 0.939 35 V CB 1.786 33.714 31.823 0.175 0.000 1.062 35 V HN 0.761 nan 8.190 nan 0.000 0.433 36 E N 3.030 123.519 120.200 0.482 0.000 2.288 36 E HA 0.627 4.977 4.350 0.000 0.000 0.268 36 E C -0.359 176.366 176.600 0.210 0.000 0.885 36 E CA -0.944 55.679 56.400 0.371 0.000 0.767 36 E CB 2.477 32.514 29.700 0.560 0.000 1.220 36 E HN 0.789 nan 8.360 nan 0.000 0.427 37 E N 1.880 122.155 120.200 0.124 0.000 2.461 37 E HA 0.144 4.494 4.350 0.000 0.000 0.263 37 E C -0.240 176.386 176.600 0.043 0.000 1.143 37 E CA -0.386 56.043 56.400 0.049 0.000 0.994 37 E CB 0.384 30.109 29.700 0.042 0.000 0.973 37 E HN 0.592 nan 8.360 nan 0.000 0.457 38 A N 1.482 124.268 122.820 -0.058 0.000 2.425 38 A HA 0.331 4.651 4.320 0.000 0.000 0.242 38 A C 1.031 178.668 177.584 0.088 0.000 1.077 38 A CA 0.246 52.225 52.037 -0.096 0.000 0.781 38 A CB 0.568 19.478 19.000 -0.149 0.000 1.020 38 A HN 0.773 nan 8.150 nan 0.000 0.494 39 G N -0.065 108.868 108.800 0.222 0.000 2.497 39 G HA2 0.351 4.311 3.960 0.000 0.000 0.210 39 G HA3 0.351 4.311 3.960 0.000 0.000 0.210 39 G C 0.652 175.628 174.900 0.125 0.000 1.177 39 G CA 1.135 46.351 45.100 0.193 0.000 0.822 39 G HN 1.689 nan 8.290 nan 0.000 0.550 40 S N -0.708 115.078 115.700 0.143 0.000 2.607 40 S HA 0.560 5.030 4.470 0.000 0.000 0.273 40 S C -2.397 172.255 174.600 0.088 0.000 1.148 40 S CA -0.721 57.535 58.200 0.093 0.000 0.833 40 S CB 2.001 65.254 63.200 0.087 0.000 1.130 40 S HN 0.009 nan 8.310 nan 0.000 0.470 41 P HA 0.149 nan 4.420 nan 0.000 0.242 41 P C 0.102 177.447 177.300 0.075 0.000 1.197 41 P CA 0.120 63.247 63.100 0.046 0.000 0.765 41 P CB -0.158 31.560 31.700 0.031 0.000 0.936 42 L N 1.043 122.326 121.223 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 0.605 42.716 42.059 0.087 0.000 1.200 42 L HN -0.315 nan 8.230 nan 0.000 0.438 43 V N 5.471 125.496 119.914 0.185 0.000 2.992 43 V HA 0.130 4.250 4.120 0.000 0.000 0.250 43 V C -0.005 176.262 176.094 0.287 0.000 1.090 43 V CA 0.314 62.760 62.300 0.243 0.000 1.101 43 V CB -0.768 31.182 31.823 0.212 0.000 0.743 43 V HN 0.754 nan 8.190 nan 0.000 0.468 44 Y N 0.341 120.697 120.300 0.094 0.000 2.581 44 Y HA 0.714 5.264 4.550 0.000 0.000 0.337 44 Y C -0.736 175.214 175.900 0.083 0.000 1.108 44 Y CA -1.629 56.522 58.100 0.086 0.000 1.033 44 Y CB 1.618 40.120 38.460 0.070 0.000 1.318 44 Y HN 0.047 nan 8.280 nan 0.000 0.459 45 R N 2.903 122.936 120.500 -0.780 0.000 2.535 45 R HA 0.286 4.626 4.340 0.000 0.000 0.274 45 R C -1.176 174.651 176.300 -0.788 0.000 1.090 45 R CA -0.405 55.342 56.100 -0.589 0.000 0.930 45 R CB 0.979 31.143 30.300 -0.228 0.000 1.223 45 R HN 0.956 nan 8.270 nan 0.000 0.441 46 H N 2.441 121.158 119.070 -0.588 0.000 2.379 46 H HA 0.278 4.834 4.556 0.000 0.000 0.308 46 H C -0.676 174.567 175.328 -0.142 0.000 1.047 46 H CA 1.561 57.427 56.048 -0.303 0.000 1.371 46 H CB 0.404 30.131 29.762 -0.057 0.000 1.449 46 H HN 0.754 nan 8.280 nan 0.000 0.564 47 E N -0.348 119.791 120.200 -0.102 0.000 4.156 47 E HA -0.183 4.167 4.350 0.000 0.000 0.158 47 E C 0.107 176.598 176.600 -0.183 0.000 1.861 47 E CA 0.289 56.617 56.400 -0.120 0.000 0.926 47 E CB -0.800 28.826 29.700 -0.124 0.000 1.062 47 E HN 0.508 nan 8.360 nan 0.000 0.347 48 L N 3.561 124.735 121.223 -0.082 0.000 2.130 48 L HA 0.159 4.499 4.340 0.000 0.000 0.200 48 L C 1.431 178.272 176.870 -0.048 0.000 1.075 48 L CA 0.655 55.457 54.840 -0.064 0.000 0.768 48 L CB 0.064 42.145 42.059 0.037 0.000 0.933 48 L HN 0.489 nan 8.230 nan 0.000 0.451 49 I N 0.861 121.417 120.570 -0.023 0.000 2.256 49 I HA 0.067 4.237 4.170 0.000 0.000 0.294 49 I C -0.091 176.013 176.117 -0.023 0.000 1.127 49 I CA -0.240 61.050 61.300 -0.016 0.000 1.247 49 I CB 0.407 38.407 38.000 0.000 0.000 1.460 49 I HN 0.129 nan 8.210 nan 0.000 0.511 50 T N 4.348 118.881 114.554 -0.035 0.000 2.868 50 T HA 0.161 4.511 4.350 0.000 0.000 0.292 50 T C 0.711 175.402 174.700 -0.014 0.000 1.028 50 T CA -0.145 61.933 62.100 -0.036 0.000 1.059 50 T CB 0.918 69.754 68.868 -0.054 0.000 0.991 50 T HN 0.516 nan 8.240 nan 0.000 0.531 51 N N -0.310 118.385 118.700 -0.007 0.000 2.036 51 N HA 0.182 4.922 4.740 0.000 0.000 0.228 51 N C -0.239 175.281 175.510 0.018 0.000 1.368 51 N CA -0.255 52.807 53.050 0.020 0.000 0.846 51 N CB 0.311 38.819 38.487 0.034 0.000 1.145 51 N HN 0.707 nan 8.380 nan 0.000 0.502 52 I N -1.646 118.919 120.570 -0.009 0.000 2.352 52 I HA 0.694 4.864 4.170 0.000 0.000 0.290 52 I C 0.955 177.053 176.117 -0.033 0.000 1.036 52 I CA -0.029 61.262 61.300 -0.015 0.000 1.336 52 I CB 0.616 38.599 38.000 -0.028 0.000 1.407 52 I HN 0.138 nan 8.210 nan 0.000 0.497 53 G N 3.638 112.420 108.800 -0.030 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 0.568 175.407 174.900 -0.101 0.000 0.999 53 G CA 0.181 45.241 45.100 -0.067 0.000 0.659 53 G HN 0.732 nan 8.290 nan 0.000 0.503 54 E N -0.053 120.117 120.200 -0.050 0.000 2.171 54 E HA -0.066 4.284 4.350 0.000 0.000 0.197 54 E C 0.641 177.123 176.600 -0.196 0.000 0.997 54 E CA 1.455 57.798 56.400 -0.096 0.000 0.810 54 E CB -0.048 29.765 29.700 0.188 0.000 0.738 54 E HN 0.397 nan 8.360 nan 0.000 0.467 55 T N 0.580 115.123 114.554 -0.018 0.000 3.504 55 T HA 0.429 4.779 4.350 0.000 0.000 0.286 55 T C -0.613 174.077 174.700 -0.016 0.000 1.530 55 T CA -0.361 61.761 62.100 0.036 0.000 1.652 55 T CB 0.943 69.975 68.868 0.273 0.000 0.895 55 T HN 0.128 nan 8.240 nan 0.000 0.674 56 A N 0.921 123.665 122.820 -0.126 0.000 2.351 56 A HA 0.735 5.055 4.320 0.000 0.000 0.257 56 A C 1.134 178.667 177.584 -0.085 0.000 1.087 56 A CA 0.089 52.068 52.037 -0.097 0.000 0.798 56 A CB -0.294 18.629 19.000 -0.128 0.000 1.033 56 A HN 1.145 nan 8.150 nan 0.000 0.488 57 G N -0.187 108.588 108.800 -0.042 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 -0.159 174.751 174.900 0.016 0.000 0.183 57 G CA 0.339 45.428 45.100 -0.018 0.000 1.081 57 G HN 1.587 nan 8.290 nan 0.000 0.495 58 V N 4.765 124.714 119.914 0.059 0.000 2.575 58 V HA 0.142 4.262 4.120 0.000 0.000 0.281 58 V C 0.916 177.061 176.094 0.086 0.000 1.087 58 V CA -0.440 61.928 62.300 0.113 0.000 1.193 58 V CB 0.686 32.612 31.823 0.171 0.000 1.426 58 V HN 0.774 nan 8.190 nan 0.000 0.623 59 V N 0.868 120.818 119.914 0.060 0.000 3.098 59 V HA -0.164 3.956 4.120 0.000 0.000 0.298 59 V C 1.879 178.006 176.094 0.056 0.000 1.200 59 V CA 0.594 62.923 62.300 0.048 0.000 1.321 59 V CB 0.340 32.184 31.823 0.035 0.000 0.947 59 V HN 0.835 nan 8.190 nan 0.000 0.513 60 Q N 1.233 121.062 119.800 0.048 0.000 2.439 60 Q HA -0.158 4.182 4.340 0.000 0.000 0.211 60 Q C 1.314 177.342 176.000 0.046 0.000 0.978 60 Q CA 1.698 57.530 55.803 0.049 0.000 0.897 60 Q CB -0.066 28.696 28.738 0.040 0.000 0.956 60 Q HN 0.850 nan 8.270 nan 0.000 0.483 61 D N -0.149 120.277 120.400 0.043 0.000 2.348 61 D HA -0.057 4.583 4.640 0.000 0.000 0.211 61 D C 1.281 177.609 176.300 0.047 0.000 0.998 61 D CA 0.153 54.176 54.000 0.039 0.000 0.873 61 D CB -0.009 40.810 40.800 0.031 0.000 0.925 61 D HN 0.395 nan 8.370 nan 0.000 0.524 62 I N 1.174 121.780 120.570 0.061 0.000 3.185 62 I HA -0.146 4.024 4.170 0.000 0.000 0.286 62 I C 1.550 177.707 176.117 0.067 0.000 1.323 62 I CA 0.615 61.960 61.300 0.076 0.000 1.392 62 I CB 0.017 38.084 38.000 0.112 0.000 1.063 62 I HN -0.091 nan 8.210 nan 0.000 0.525 63 G N -0.619 108.214 108.800 0.056 0.000 2.762 63 G HA2 -0.100 3.860 3.960 0.000 0.000 0.209 63 G HA3 -0.100 3.860 3.960 0.000 0.000 0.209 63 G C 1.444 176.370 174.900 0.044 0.000 1.134 63 G CA 0.513 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 0.077 115.800 115.700 0.039 0.000 2.562 64 S HA 0.038 4.508 4.470 0.000 0.000 0.221 64 S C 0.643 175.261 174.600 0.029 0.000 0.975 64 S CA -0.001 58.217 58.200 0.031 0.000 0.918 64 S CB 0.105 63.322 63.200 0.027 0.000 0.772 64 S HN 0.259 nan 8.310 nan 0.000 0.531 65 D N 3.640 124.060 120.400 0.033 0.000 2.352 65 D HA 0.140 4.780 4.640 0.000 0.000 0.245 65 D C -1.092 175.224 176.300 0.027 0.000 1.224 65 D CA -1.727 52.291 54.000 0.029 0.000 0.879 65 D CB 1.536 42.357 40.800 0.035 0.000 1.057 65 D HN 0.114 nan 8.370 nan 0.000 0.491 66 P HA -0.188 nan 4.420 nan 0.000 0.215 66 P C 1.356 178.664 177.300 0.012 0.000 1.153 66 P CA 1.346 64.457 63.100 0.018 0.000 0.853 66 P CB -0.229 31.479 31.700 0.013 0.000 0.788 67 T N -2.539 112.018 114.554 0.006 0.000 2.918 67 T HA -0.096 4.254 4.350 0.000 0.000 0.271 67 T C 1.046 175.738 174.700 -0.013 0.000 1.104 67 T CA 0.583 62.680 62.100 -0.006 0.000 1.114 67 T CB -0.987 67.875 68.868 -0.010 0.000 0.855 67 T HN -0.003 nan 8.240 nan 0.000 0.518 68 L N 2.268 123.493 121.223 0.002 0.000 2.421 68 L HA 0.468 4.808 4.340 0.000 0.000 0.263 68 L C -1.884 174.984 176.870 -0.003 0.000 1.122 68 L CA -2.563 52.272 54.840 -0.008 0.000 0.804 68 L CB 0.767 42.844 42.059 0.029 0.000 1.150 68 L HN 0.061 nan 8.230 nan 0.000 0.457 69 P HA 0.329 nan 4.420 nan 0.000 0.286 69 P C -1.433 176.063 177.300 0.326 0.000 1.261 69 P CA -0.721 62.407 63.100 0.046 0.000 0.821 69 P CB 1.321 32.860 31.700 -0.270 0.000 1.013 70 R N 0.983 121.671 120.500 0.312 0.000 2.664 70 R HA 0.623 4.963 4.340 0.000 0.000 0.286 70 R C 0.207 176.624 176.300 0.195 0.000 0.967 70 R CA -0.580 55.663 56.100 0.237 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 -0.833 114.885 115.700 0.031 0.000 2.599 71 S HA 0.296 4.766 4.470 0.000 0.000 0.287 71 S C -0.084 174.510 174.600 -0.010 0.000 1.105 71 S CA -0.850 57.308 58.200 -0.070 0.000 0.899 71 S CB 2.091 65.092 63.200 -0.332 0.000 1.100 71 S HN 0.628 nan 8.310 nan 0.000 0.482 72 D N 0.099 120.494 120.400 -0.009 0.000 2.525 72 D HA 0.164 4.804 4.640 0.000 0.000 0.229 72 D C 0.415 176.711 176.300 -0.007 0.000 1.202 72 D CA -0.480 53.522 54.000 0.003 0.000 0.828 72 D CB 0.051 40.856 40.800 0.008 0.000 1.008 72 D HN 0.400 nan 8.370 nan 0.000 0.493 73 R N 0.733 121.222 120.500 -0.018 0.000 2.811 73 R HA 0.398 4.738 4.340 0.000 0.000 0.237 73 R C 0.395 176.691 176.300 -0.007 0.000 1.231 73 R CA -0.355 55.728 56.100 -0.028 0.000 1.070 73 R CB 0.275 30.527 30.300 -0.081 0.000 1.126 73 R HN 0.283 nan 8.270 nan 0.000 0.540 74 E N -0.478 119.701 120.200 -0.035 0.000 2.290 74 E HA 0.277 4.627 4.350 0.000 0.000 0.274 74 E C -0.714 175.716 176.600 -0.283 0.000 0.889 74 E CA -0.995 55.364 56.400 -0.068 0.000 0.760 74 E CB 1.061 30.767 29.700 0.009 0.000 1.206 74 E HN 0.637 nan 8.360 nan 0.000 0.419 75 C N 1.572 120.579 119.300 -0.490 0.000 2.758 75 C HA 0.196 4.656 4.460 0.000 0.000 0.371 75 C C -1.149 173.450 174.990 -0.651 0.000 1.342 75 C CA -0.941 57.484 59.018 -0.988 0.000 2.257 75 C CB -0.360 26.951 27.740 -0.716 0.000 2.621 75 C HN 0.733 nan 8.230 nan 0.000 0.730 76 P HA -0.002 nan 4.420 nan 0.000 0.225 76 P C 0.855 177.853 177.300 -0.503 0.000 1.156 76 P CA 1.546 64.405 63.100 -0.401 0.000 0.787 76 P CB 0.113 31.660 31.700 -0.255 0.000 0.802 77 K N -1.468 118.598 120.400 -0.558 0.000 2.572 77 K HA 0.074 4.394 4.320 0.000 0.000 0.234 77 K C 1.969 178.254 176.600 -0.526 0.000 1.374 77 K CA 0.717 56.684 56.287 -0.535 0.000 0.771 77 K CB -1.143 31.131 32.500 -0.377 0.000 1.738 77 K HN 0.027 nan 8.250 nan 0.000 0.388 78 c N 2.670 121.075 118.600 -0.324 0.000 2.375 78 c HA -0.156 4.414 4.570 0.000 0.000 0.304 78 c C 1.071 175.105 174.090 -0.093 0.000 1.329 78 c CA 0.849 57.074 56.329 -0.172 0.000 1.832 78 c CB -1.748 40.694 42.510 -0.114 0.000 1.915 78 c HN 0.565 nan 8.230 nan 0.000 0.545 79 H N 0.461 119.442 119.070 -0.148 0.000 3.427 79 H HA -0.171 4.385 4.556 0.000 0.000 0.265 79 H C 1.102 176.373 175.328 -0.096 0.000 1.033 79 H CA 1.363 57.333 56.048 -0.130 0.000 1.207 79 H CB -1.781 27.921 29.762 -0.099 0.000 1.286 79 H HN 0.747 nan 8.280 nan 0.000 0.320 80 S N -0.232 115.483 115.700 0.026 0.000 2.617 80 S HA 0.326 4.796 4.470 0.000 0.000 0.255 80 S C 1.266 175.878 174.600 0.019 0.000 1.318 80 S CA -0.231 57.982 58.200 0.021 0.000 0.978 80 S CB 0.997 64.209 63.200 0.020 0.000 0.961 80 S HN 0.371 nan 8.310 nan 0.000 0.582 81 R N 0.364 120.879 120.500 0.026 0.000 2.772 81 R HA 0.277 4.617 4.340 0.000 0.000 0.358 81 R C -0.956 175.370 176.300 0.042 0.000 1.143 81 R CA 0.002 56.120 56.100 0.029 0.000 1.153 81 R CB 0.503 30.811 30.300 0.014 0.000 1.329 81 R HN 0.541 nan 8.270 nan 0.000 0.615 82 E N 1.419 121.656 120.200 0.062 0.000 2.460 82 E HA 0.254 4.604 4.350 0.000 0.000 0.249 82 E C -1.084 175.578 176.600 0.103 0.000 0.962 82 E CA -0.558 55.884 56.400 0.070 0.000 0.787 82 E CB 1.227 30.962 29.700 0.059 0.000 1.341 82 E HN 0.199 nan 8.360 nan 0.000 0.407 83 N N 1.389 120.153 118.700 0.107 0.000 2.292 83 N HA 0.402 5.142 4.740 0.000 0.000 0.303 83 N C -1.264 174.308 175.510 0.104 0.000 1.140 83 N CA -0.642 52.487 53.050 0.132 0.000 0.788 83 N CB 2.903 41.495 38.487 0.174 0.000 1.361 83 N HN 0.161 nan 8.380 nan 0.000 0.489 84 V N 3.276 123.242 119.914 0.087 0.000 2.439 84 V HA 0.443 4.563 4.120 0.000 0.000 0.277 84 V C -0.891 175.200 176.094 -0.005 0.000 1.008 84 V CA -0.708 61.662 62.300 0.117 0.000 0.846 84 V CB -0.500 31.358 31.823 0.059 0.000 1.031 84 V HN 0.615 nan 8.190 nan 0.000 0.441 85 F N 5.812 125.518 119.950 -0.407 0.000 2.380 85 F HA 0.962 5.489 4.527 0.000 0.000 0.319 85 F C -0.299 175.223 175.800 -0.464 0.000 1.113 85 F CA -0.766 56.815 58.000 -0.700 0.000 1.056 85 F CB 1.010 39.447 39.000 -0.939 0.000 1.289 85 F HN 0.488 nan 8.300 nan 0.000 0.515 86 F N -1.682 118.170 119.950 -0.163 0.000 3.306 86 F HA 0.574 5.101 4.527 0.000 0.000 0.326 86 F C -1.635 174.021 175.800 -0.241 0.000 1.169 86 F CA -1.895 55.954 58.000 -0.250 0.000 0.883 86 F CB 0.705 39.586 39.000 -0.197 0.000 1.505 86 F HN 0.536 nan 8.300 nan 0.000 0.504 87 Q N -0.262 119.609 119.800 0.117 0.000 2.445 87 Q HA 0.512 4.852 4.340 0.000 0.000 0.281 87 Q C -0.791 174.982 176.000 -0.378 0.000 1.101 87 Q CA -1.421 54.321 55.803 -0.103 0.000 0.833 87 Q CB 2.200 30.878 28.738 -0.100 0.000 1.416 87 Q HN 0.771 nan 8.270 nan 0.000 0.451 88 S N 1.248 116.671 115.700 -0.462 0.000 2.885 88 S HA -0.097 4.373 4.470 0.000 0.000 0.334 88 S C 0.575 174.947 174.600 -0.379 0.000 1.224 88 S CA 0.084 57.977 58.200 -0.511 0.000 1.080 88 S CB 0.220 63.258 63.200 -0.270 0.000 0.801 88 S HN 0.403 nan 8.310 nan 0.000 0.510 89 Q N 3.031 122.573 119.800 -0.431 0.000 2.387 89 Q HA 0.037 4.377 4.340 0.000 0.000 0.211 89 Q C 0.307 176.175 176.000 -0.220 0.000 0.952 89 Q CA 0.426 56.025 55.803 -0.341 0.000 0.957 89 Q CB -0.116 28.394 28.738 -0.379 0.000 1.002 89 Q HN 0.711 nan 8.270 nan 0.000 0.502 90 Q N 1.439 121.127 119.800 -0.187 0.000 2.441 90 Q HA 0.099 4.439 4.340 0.000 0.000 0.234 90 Q C -0.309 175.626 176.000 -0.109 0.000 1.078 90 Q CA -0.414 55.314 55.803 -0.125 0.000 0.907 90 Q CB 0.500 29.180 28.738 -0.097 0.000 1.269 90 Q HN -0.044 nan 8.270 nan 0.000 0.502 91 R N 3.098 123.537 120.500 -0.101 0.000 4.510 91 R HA 0.055 4.395 4.340 0.000 0.000 0.170 91 R C -0.108 176.154 176.300 -0.063 0.000 1.906 91 R CA 0.272 56.321 56.100 -0.085 0.000 1.492 91 R CB -0.941 29.311 30.300 -0.080 0.000 1.383 91 R HN 0.421 nan 8.270 nan 0.000 0.823 92 R N 0.284 120.748 120.500 -0.059 0.000 2.732 92 R HA 0.217 4.557 4.340 0.000 0.000 0.278 92 R C 0.785 177.064 176.300 -0.036 0.000 0.976 92 R CA -0.628 55.447 56.100 -0.043 0.000 0.963 92 R CB 1.405 31.681 30.300 -0.039 0.000 1.150 92 R HN 0.071 nan 8.270 nan 0.000 0.478 93 K N 1.150 121.534 120.400 -0.026 0.000 1.973 93 K HA -0.139 4.181 4.320 0.000 0.000 0.210 93 K C 0.991 177.582 176.600 -0.016 0.000 1.045 93 K CA 1.876 58.150 56.287 -0.021 0.000 0.937 93 K CB -0.086 32.405 32.500 -0.015 0.000 0.721 93 K HN 0.700 nan 8.250 nan 0.000 0.438 94 D N 1.217 121.611 120.400 -0.011 0.000 2.411 94 D HA -0.087 4.553 4.640 0.000 0.000 0.226 94 D C 0.174 176.473 176.300 -0.002 0.000 0.988 94 D CA 0.581 54.578 54.000 -0.004 0.000 0.938 94 D CB -0.730 40.070 40.800 -0.001 0.000 0.883 94 D HN 0.046 nan 8.370 nan 0.000 0.525 95 T N 1.212 115.760 114.554 -0.009 0.000 2.856 95 T HA 0.148 4.498 4.350 0.000 0.000 0.329 95 T C 0.783 175.488 174.700 0.008 0.000 1.094 95 T CA 0.027 62.123 62.100 -0.006 0.000 1.112 95 T CB 0.949 69.799 68.868 -0.029 0.000 1.009 95 T HN 0.309 nan 8.240 nan 0.000 0.550 96 S N 1.199 116.916 115.700 0.029 0.000 2.672 96 S HA 0.493 4.963 4.470 0.000 0.000 0.276 96 S C 0.205 174.838 174.600 0.054 0.000 1.207 96 S CA -1.052 57.175 58.200 0.046 0.000 1.002 96 S CB 0.779 64.020 63.200 0.069 0.000 0.998 96 S HN 0.626 nan 8.310 nan 0.000 0.542 97 M N 2.109 121.744 119.600 0.059 0.000 3.179 97 M HA 0.263 4.743 4.480 0.000 0.000 0.267 97 M C -1.017 175.345 176.300 0.104 0.000 1.212 97 M CA -0.322 55.015 55.300 0.061 0.000 1.105 97 M CB 0.064 32.687 32.600 0.038 0.000 1.211 97 M HN 0.427 nan 8.290 nan 0.000 0.541 98 V N 0.733 120.747 119.914 0.166 0.000 2.997 98 V HA 0.486 4.606 4.120 0.000 0.000 0.311 98 V C 0.226 176.512 176.094 0.320 0.000 1.066 98 V CA -0.903 61.528 62.300 0.217 0.000 1.039 98 V CB 1.709 33.659 31.823 0.211 0.000 1.081 98 V HN 0.392 nan 8.190 nan 0.000 0.467 99 L N 1.417 122.806 121.223 0.276 0.000 2.334 99 L HA 0.611 4.951 4.340 0.000 0.000 0.272 99 L C -1.256 175.783 176.870 0.283 0.000 1.020 99 L CA -0.364 54.595 54.840 0.199 0.000 0.812 99 L CB 1.188 43.142 42.059 -0.176 0.000 1.264 99 L HN 0.401 nan 8.230 nan 0.000 0.439 100 F N 1.467 121.229 119.950 -0.313 0.000 2.513 100 F HA 0.498 5.025 4.527 0.000 0.000 0.358 100 F C -0.097 175.349 175.800 -0.590 0.000 1.118 100 F CA -1.029 56.834 58.000 -0.227 0.000 1.037 100 F CB 0.676 39.704 39.000 0.046 0.000 1.276 100 F HN 0.143 nan 8.300 nan 0.000 0.446 101 F N 1.358 120.987 119.950 -0.535 0.000 2.251 101 F HA 0.760 5.287 4.527 0.000 0.000 0.302 101 F C 0.288 175.834 175.800 -0.422 0.000 1.143 101 F CA -1.311 56.295 58.000 -0.657 0.000 1.104 101 F CB 0.305 38.590 39.000 -1.192 0.000 1.516 101 F HN -0.026 nan 8.300 nan 0.000 0.511 102 V N -0.269 119.677 119.914 0.053 0.000 2.924 102 V HA 0.163 4.283 4.120 0.000 0.000 0.300 102 V C -1.142 175.114 176.094 0.271 0.000 1.227 102 V CA -1.272 61.134 62.300 0.177 0.000 0.954 102 V CB 1.804 33.658 31.823 0.051 0.000 1.055 102 V HN 0.969 nan 8.190 nan 0.000 0.429 103 c N 5.072 123.837 118.600 0.275 0.000 2.576 103 c HA 0.382 4.952 4.570 0.000 0.000 0.401 103 c C 1.800 175.962 174.090 0.120 0.000 1.314 103 c CA -0.164 56.273 56.329 0.181 0.000 1.855 103 c CB -0.835 41.751 42.510 0.125 0.000 2.537 103 c HN 0.908 nan 8.230 nan 0.000 0.578 104 L N 3.929 125.210 121.223 0.096 0.000 2.270 104 L HA 0.045 4.385 4.340 0.000 0.000 0.210 104 L C 1.774 178.679 176.870 0.058 0.000 1.104 104 L CA 0.943 55.827 54.840 0.073 0.000 0.804 104 L CB -0.259 41.839 42.059 0.065 0.000 0.937 104 L HN 0.703 nan 8.230 nan 0.000 0.450 105 S N -1.013 114.719 115.700 0.052 0.000 2.519 105 S HA 0.147 4.617 4.470 0.000 0.000 0.245 105 S C 0.600 175.217 174.600 0.028 0.000 1.152 105 S CA 0.077 58.298 58.200 0.035 0.000 1.175 105 S CB -0.079 63.136 63.200 0.025 0.000 0.829 105 S HN 0.649 nan 8.310 nan 0.000 0.472 106 C N -2.465 116.861 119.300 0.043 0.000 5.915 106 C HA 0.255 4.715 4.460 0.000 0.000 0.292 106 C C 0.467 175.500 174.990 0.071 0.000 0.962 106 C CA 0.276 59.317 59.018 0.038 0.000 2.273 106 C CB -0.755 26.990 27.740 0.009 0.000 1.809 106 C HN 0.375 nan 8.230 nan 0.000 0.401 107 S N 1.129 116.890 115.700 0.102 0.000 3.808 107 S HA -0.127 4.343 4.470 0.000 0.000 0.312 107 S C -0.384 174.323 174.600 0.179 0.000 1.134 107 S CA 1.146 59.420 58.200 0.122 0.000 0.884 107 S CB -1.954 61.302 63.200 0.092 0.000 0.918 107 S HN 1.188 nan 8.310 nan 0.000 0.523 108 H N 0.144 119.271 119.070 0.095 0.000 2.544 108 H HA 0.729 5.285 4.556 0.000 0.000 0.342 108 H C 0.094 175.556 175.328 0.223 0.000 1.185 108 H CA -0.475 55.642 56.048 0.115 0.000 1.264 108 H CB 0.637 30.429 29.762 0.051 0.000 1.607 108 H HN 0.328 nan 8.280 nan 0.000 0.550 109 I N 5.637 125.933 120.570 -0.458 0.000 2.460 109 I HA 0.180 4.350 4.170 0.000 0.000 0.277 109 I C -0.899 175.135 176.117 -0.139 0.000 1.057 109 I CA -0.454 60.747 61.300 -0.164 0.000 1.179 109 I CB -0.143 37.806 38.000 -0.085 0.000 1.329 109 I HN 0.329 nan 8.210 nan 0.000 0.478 110 F N 2.258 122.117 119.950 -0.152 0.000 2.422 110 F HA 0.782 5.309 4.527 0.000 0.000 0.333 110 F C 0.265 176.056 175.800 -0.016 0.000 1.095 110 F CA -0.636 57.301 58.000 -0.106 0.000 1.038 110 F CB 0.834 39.788 39.000 -0.077 0.000 1.156 110 F HN 0.065 nan 8.300 nan 0.000 0.483 111 T N 0.478 114.987 114.554 -0.076 0.000 2.897 111 T HA 0.297 4.647 4.350 0.000 0.000 0.278 111 T C 0.561 175.265 174.700 0.006 0.000 0.981 111 T CA -0.369 61.656 62.100 -0.124 0.000 0.973 111 T CB 1.423 70.107 68.868 -0.307 0.000 1.092 111 T HN 0.750 nan 8.240 nan 0.000 0.543 112 S N -0.249 115.519 115.700 0.113 0.000 2.562 112 S HA 0.191 4.661 4.470 0.000 0.000 0.246 112 S C -0.176 174.461 174.600 0.061 0.000 1.056 112 S CA -0.667 57.591 58.200 0.096 0.000 1.042 112 S CB -0.188 63.151 63.200 0.232 0.000 0.822 112 S HN 0.576 nan 8.310 nan 0.000 0.465 113 D N 2.033 122.443 120.400 0.017 0.000 2.382 113 D HA 0.184 4.824 4.640 0.000 0.000 0.245 113 D C 0.072 176.379 176.300 0.013 0.000 1.120 113 D CA 0.352 54.358 54.000 0.010 0.000 0.890 113 D CB 0.922 41.707 40.800 -0.026 0.000 1.201 113 D HN 0.429 nan 8.370 nan 0.000 0.433 114 Q N 2.294 122.105 119.800 0.019 0.000 2.144 114 Q HA 0.179 4.519 4.340 0.000 0.000 0.305 114 Q C 0.214 176.223 176.000 0.015 0.000 0.876 114 Q CA -0.196 55.616 55.803 0.016 0.000 1.130 114 Q CB 1.136 29.886 28.738 0.019 0.000 1.267 114 Q HN 0.335 nan 8.270 nan 0.000 0.433 115 K N -0.879 119.529 120.400 0.013 0.000 2.924 115 K HA 0.187 4.507 4.320 0.000 0.000 0.232 115 K C 0.239 176.845 176.600 0.010 0.000 1.932 115 K CA -0.328 55.967 56.287 0.013 0.000 1.209 115 K CB 0.574 33.085 32.500 0.018 0.000 2.242 115 K HN 0.055 nan 8.250 nan 0.000 0.463 116 N N 1.939 120.645 118.700 0.010 0.000 2.366 116 N HA 0.199 4.939 4.740 0.000 0.000 0.277 116 N C -0.785 174.725 175.510 -0.001 0.000 1.275 116 N CA 0.299 53.353 53.050 0.007 0.000 0.964 116 N CB 0.702 39.196 38.487 0.011 0.000 1.167 116 N HN 0.057 nan 8.380 nan 0.000 0.568 117 K N 0.733 121.131 120.400 -0.003 0.000 2.535 117 K HA 0.426 4.746 4.320 0.000 0.000 0.251 117 K C -0.944 175.650 176.600 -0.010 0.000 0.942 117 K CA -0.486 55.796 56.287 -0.008 0.000 0.798 117 K CB 2.432 34.932 32.500 -0.000 0.000 1.267 117 K HN 0.363 nan 8.250 nan 0.000 0.434 118 R N 0.733 121.218 120.500 -0.024 0.000 2.686 118 R HA 0.389 4.729 4.340 0.000 0.000 0.286 118 R C -0.048 176.250 176.300 -0.004 0.000 0.969 118 R CA -0.633 55.454 56.100 -0.022 0.000 0.898 118 R CB 1.969 32.234 30.300 -0.058 0.000 1.183 118 R HN 0.539 nan 8.270 nan 0.000 0.456 119 T N 0.465 115.029 114.554 0.017 0.000 2.971 119 T HA 0.080 4.430 4.350 0.000 0.000 0.252 119 T C 0.345 175.069 174.700 0.039 0.000 1.022 119 T CA 0.280 62.407 62.100 0.045 0.000 0.980 119 T CB 0.449 69.347 68.868 0.050 0.000 1.044 119 T HN 0.423 nan 8.240 nan 0.000 0.501 120 Q N 0.000 119.817 119.800 0.029 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 120 Q CA 0.000 55.828 55.803 0.041 0.000 1.022 120 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481