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 2qzj_1_D DATA FIRST_RESID 4 DATA SEQUENCE QTKILIIDGD KDNCQKLKGF LEEKGISIDL AYNCEEAIGK IFSNKYDLIF DATA SEQUENCE LEIILSDGDG WTLCKKIRNV TTCPIVYXTY INEDQSILNA LNSGGDDYLI DATA SEQUENCE KPLNLEILYA KVKAILRRXN S 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.012 176.000 0.019 0.000 1.003 4 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 4 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 5 T N -0.238 114.338 114.554 0.036 0.000 2.863 5 T HA 0.668 5.018 4.350 -0.000 0.000 0.285 5 T C -0.913 173.828 174.700 0.067 0.000 1.009 5 T CA -0.947 61.182 62.100 0.047 0.000 0.989 5 T CB 1.639 70.547 68.868 0.066 0.000 1.004 5 T HN 0.436 nan 8.240 nan 0.000 0.455 6 K N 2.029 122.471 120.400 0.070 0.000 2.265 6 K HA 0.572 4.892 4.320 -0.000 0.000 0.267 6 K C -1.157 175.618 176.600 0.291 0.000 0.994 6 K CA -0.769 55.596 56.287 0.130 0.000 0.860 6 K CB 1.350 33.841 32.500 -0.015 0.000 1.099 6 K HN 0.424 nan 8.250 nan 0.000 0.448 7 I N 3.389 124.136 120.570 0.296 0.000 2.404 7 I HA 0.223 4.393 4.170 -0.000 0.000 0.293 7 I C -1.032 175.172 176.117 0.145 0.000 0.992 7 I CA -0.870 60.581 61.300 0.252 0.000 1.149 7 I CB 1.577 39.728 38.000 0.253 0.000 1.315 7 I HN 0.408 nan 8.210 nan 0.000 0.446 8 L N 8.348 129.463 121.223 -0.180 0.000 2.282 8 L HA 0.593 4.933 4.340 -0.000 0.000 0.288 8 L C -0.859 175.893 176.870 -0.197 0.000 1.033 8 L CA 0.085 54.617 54.840 -0.512 0.000 0.807 8 L CB 0.655 41.927 42.059 -1.312 0.000 1.209 8 L HN 0.413 nan 8.230 nan 0.000 0.423 9 I N 7.112 127.598 120.570 -0.139 0.000 2.388 9 I HA 0.296 4.466 4.170 -0.000 0.000 0.281 9 I C -0.407 175.618 176.117 -0.153 0.000 1.046 9 I CA -0.275 60.986 61.300 -0.066 0.000 1.187 9 I CB 0.666 38.626 38.000 -0.067 0.000 1.351 9 I HN 0.516 nan 8.210 nan 0.000 0.472 10 I N 5.701 126.184 120.570 -0.145 0.000 2.308 10 I HA 0.127 4.297 4.170 -0.000 0.000 0.293 10 I C 0.374 176.424 176.117 -0.112 0.000 1.078 10 I CA 0.505 61.709 61.300 -0.161 0.000 1.292 10 I CB 0.550 38.447 38.000 -0.172 0.000 1.423 10 I HN 0.595 nan 8.210 nan 0.000 0.493 11 D N 3.338 123.688 120.400 -0.084 0.000 2.887 11 D HA 0.260 4.900 4.640 -0.000 0.000 0.162 11 D C 1.217 177.538 176.300 0.036 0.000 1.495 11 D CA 1.167 55.147 54.000 -0.032 0.000 1.531 11 D CB 0.596 41.377 40.800 -0.032 0.000 1.459 11 D HN 0.533 nan 8.370 nan 0.000 0.256 12 G N 0.419 109.305 108.800 0.144 0.000 2.541 12 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.201 12 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.201 12 G C -0.183 174.787 174.900 0.116 0.000 1.026 12 G CA 0.313 45.522 45.100 0.181 0.000 0.687 12 G HN 0.481 nan 8.290 nan 0.000 0.492 13 D N 1.777 122.223 120.400 0.078 0.000 2.470 13 D HA 0.418 5.058 4.640 -0.000 0.000 0.226 13 D C 1.558 177.895 176.300 0.063 0.000 1.196 13 D CA -0.141 53.887 54.000 0.045 0.000 0.979 13 D CB 0.247 41.069 40.800 0.036 0.000 1.059 13 D HN 0.400 nan 8.370 nan 0.000 0.515 14 K N 1.814 122.249 120.400 0.059 0.000 2.520 14 K HA -0.153 4.167 4.320 -0.000 0.000 0.197 14 K C 0.976 177.603 176.600 0.044 0.000 1.044 14 K CA 0.587 56.925 56.287 0.084 0.000 0.938 14 K CB 0.270 32.771 32.500 0.002 0.000 0.767 14 K HN 0.423 nan 8.250 nan 0.000 0.481 15 D N 0.816 121.229 120.400 0.022 0.000 2.213 15 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 15 D C 1.552 177.853 176.300 0.002 0.000 0.961 15 D CA 0.793 54.799 54.000 0.010 0.000 0.853 15 D CB 0.200 41.004 40.800 0.007 0.000 0.967 15 D HN 0.118 nan 8.370 nan 0.000 0.496 16 N N -0.551 118.149 118.700 -0.000 0.000 2.220 16 N HA -0.071 4.669 4.740 -0.000 0.000 0.182 16 N C 1.915 177.401 175.510 -0.040 0.000 1.023 16 N CA 1.126 54.156 53.050 -0.033 0.000 0.856 16 N CB -0.356 38.106 38.487 -0.042 0.000 0.997 16 N HN 0.038 nan 8.380 nan 0.000 0.429 17 C N 0.628 119.926 119.300 -0.004 0.000 2.401 17 C HA -0.063 4.397 4.460 -0.000 0.000 0.276 17 C C 2.457 177.447 174.990 0.000 0.000 1.233 17 C CA 0.625 59.641 59.018 -0.003 0.000 1.753 17 C CB -1.021 26.765 27.740 0.077 0.000 2.029 17 C HN 0.536 nan 8.230 nan 0.000 0.478 18 Q N 0.406 120.220 119.800 0.023 0.000 2.297 18 Q HA -0.086 4.254 4.340 -0.000 0.000 0.204 18 Q C 2.095 178.099 176.000 0.007 0.000 0.962 18 Q CA 1.052 56.867 55.803 0.020 0.000 0.879 18 Q CB -0.352 28.402 28.738 0.026 0.000 0.947 18 Q HN 0.713 nan 8.270 nan 0.000 0.462 19 K N 0.173 120.567 120.400 -0.009 0.000 2.098 19 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 19 K C 2.036 178.635 176.600 -0.002 0.000 1.051 19 K CA 0.246 56.527 56.287 -0.010 0.000 0.957 19 K CB 0.162 32.638 32.500 -0.040 0.000 0.738 19 K HN 0.095 nan 8.250 nan 0.000 0.447 20 L N 1.071 122.261 121.223 -0.055 0.000 2.109 20 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 20 L C 2.596 179.459 176.870 -0.011 0.000 1.086 20 L CA 1.068 55.862 54.840 -0.076 0.000 0.760 20 L CB -0.285 41.644 42.059 -0.217 0.000 0.910 20 L HN 0.213 nan 8.230 nan 0.000 0.437 21 K N 0.303 120.694 120.400 -0.016 0.000 2.057 21 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 21 K C 1.972 178.579 176.600 0.011 0.000 1.049 21 K CA 1.470 57.757 56.287 -0.000 0.000 0.931 21 K CB -0.196 32.304 32.500 0.000 0.000 0.714 21 K HN 0.312 nan 8.250 nan 0.000 0.440 22 G N 0.309 109.122 108.800 0.022 0.000 2.403 22 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 22 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 22 G C 1.266 176.173 174.900 0.011 0.000 1.154 22 G CA 0.276 45.385 45.100 0.016 0.000 0.784 22 G HN 0.330 nan 8.290 nan 0.000 0.538 23 F N 1.348 121.242 119.950 -0.093 0.000 2.022 23 F HA 0.082 4.609 4.527 -0.000 0.000 0.293 23 F C 2.543 178.246 175.800 -0.163 0.000 1.142 23 F CA 1.261 59.185 58.000 -0.127 0.000 1.177 23 F CB -0.382 38.539 39.000 -0.131 0.000 0.982 23 F HN -0.017 nan 8.300 nan 0.000 0.473 24 L N 0.002 121.232 121.223 0.011 0.000 2.187 24 L HA -0.222 4.118 4.340 -0.000 0.000 0.213 24 L C 2.363 179.157 176.870 -0.126 0.000 1.100 24 L CA 1.598 56.390 54.840 -0.079 0.000 0.765 24 L CB -0.873 41.251 42.059 0.108 0.000 0.904 24 L HN 0.345 nan 8.230 nan 0.000 0.437 25 E N 0.904 121.050 120.200 -0.091 0.000 2.017 25 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 25 E C 1.807 178.331 176.600 -0.127 0.000 0.997 25 E CA 1.544 57.900 56.400 -0.073 0.000 0.804 25 E CB 0.110 29.784 29.700 -0.043 0.000 0.757 25 E HN 0.592 nan 8.360 nan 0.000 0.448 26 E N 0.317 120.406 120.200 -0.186 0.000 2.515 26 E HA -0.125 4.225 4.350 -0.000 0.000 0.201 26 E C 1.040 177.472 176.600 -0.280 0.000 1.071 26 E CA 0.780 57.056 56.400 -0.207 0.000 0.880 26 E CB 0.113 29.685 29.700 -0.213 0.000 0.828 26 E HN -0.018 nan 8.360 nan 0.000 0.540 27 K N 0.183 120.375 120.400 -0.348 0.000 2.387 27 K HA 0.206 4.526 4.320 -0.000 0.000 0.198 27 K C 0.821 177.334 176.600 -0.146 0.000 1.022 27 K CA 0.465 56.525 56.287 -0.377 0.000 1.128 27 K CB 0.669 32.736 32.500 -0.721 0.000 0.853 27 K HN 0.342 nan 8.250 nan 0.000 0.523 28 G N 1.886 110.625 108.800 -0.103 0.000 2.149 28 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.235 28 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.235 28 G C -0.087 174.815 174.900 0.003 0.000 1.018 28 G CA -0.276 44.803 45.100 -0.035 0.000 0.728 28 G HN 0.161 nan 8.290 nan 0.000 0.508 29 I N 1.437 122.009 120.570 0.003 0.000 2.406 29 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 29 I C 0.881 177.023 176.117 0.041 0.000 0.999 29 I CA -1.089 60.240 61.300 0.048 0.000 1.124 29 I CB 1.358 39.417 38.000 0.098 0.000 1.289 29 I HN 0.390 nan 8.210 nan 0.000 0.441 30 S N 7.093 122.823 115.700 0.051 0.000 2.545 30 S HA 0.717 5.187 4.470 -0.000 0.000 0.275 30 S C -0.455 174.197 174.600 0.087 0.000 1.299 30 S CA -0.489 57.741 58.200 0.050 0.000 1.048 30 S CB 0.915 64.138 63.200 0.038 0.000 0.938 30 S HN 0.458 nan 8.310 nan 0.000 0.496 31 I N 2.548 123.165 120.570 0.078 0.000 2.499 31 I HA 0.372 4.541 4.170 -0.000 0.000 0.288 31 I C -0.718 175.444 176.117 0.077 0.000 1.048 31 I CA -0.717 60.639 61.300 0.093 0.000 1.062 31 I CB 1.966 40.001 38.000 0.059 0.000 1.238 31 I HN 0.618 nan 8.210 nan 0.000 0.426 32 D N 6.150 126.617 120.400 0.112 0.000 2.277 32 D HA 0.686 5.326 4.640 -0.000 0.000 0.250 32 D C -0.848 175.401 176.300 -0.086 0.000 1.032 32 D CA -0.253 53.783 54.000 0.059 0.000 0.947 32 D CB 2.510 43.439 40.800 0.214 0.000 1.159 32 D HN 0.106 nan 8.370 nan 0.000 0.460 33 L N 0.931 122.053 121.223 -0.169 0.000 2.482 33 L HA 0.506 4.846 4.340 -0.000 0.000 0.269 33 L C -0.169 176.387 176.870 -0.524 0.000 0.967 33 L CA -0.652 53.989 54.840 -0.332 0.000 0.851 33 L CB 1.738 43.582 42.059 -0.358 0.000 1.242 33 L HN 0.356 nan 8.230 nan 0.000 0.404 34 A N 1.921 124.471 122.820 -0.450 0.000 2.295 34 A HA 0.712 5.032 4.320 -0.000 0.000 0.318 34 A C -0.317 176.987 177.584 -0.468 0.000 1.134 34 A CA -0.081 51.718 52.037 -0.397 0.000 0.827 34 A CB 0.430 19.289 19.000 -0.235 0.000 1.136 34 A HN 0.747 nan 8.150 nan 0.000 0.493 35 Y N 0.498 120.764 120.300 -0.056 0.000 2.445 35 Y HA 0.164 4.714 4.550 -0.000 0.000 0.247 35 Y C 0.879 176.747 175.900 -0.053 0.000 1.129 35 Y CA 0.042 58.111 58.100 -0.050 0.000 1.251 35 Y CB 0.514 38.951 38.460 -0.038 0.000 1.176 35 Y HN 0.840 nan 8.280 nan 0.000 0.522 36 N N -2.504 116.229 118.700 0.055 0.000 3.277 36 N HA 0.051 4.791 4.740 -0.000 0.000 0.278 36 N C -0.045 175.443 175.510 -0.036 0.000 1.544 36 N CA -0.393 52.663 53.050 0.011 0.000 0.869 36 N CB 0.817 39.319 38.487 0.026 0.000 1.584 36 N HN -0.073 nan 8.380 nan 0.000 0.564 37 C N 0.446 119.722 119.300 -0.040 0.000 2.425 37 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 37 C C 2.449 177.394 174.990 -0.075 0.000 1.280 37 C CA 0.877 59.859 59.018 -0.060 0.000 1.744 37 C CB -1.144 26.570 27.740 -0.043 0.000 1.989 37 C HN 0.690 nan 8.230 nan 0.000 0.491 38 E N 0.877 121.044 120.200 -0.055 0.000 2.005 38 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 38 E C 2.051 178.594 176.600 -0.094 0.000 1.010 38 E CA 1.363 57.723 56.400 -0.067 0.000 0.825 38 E CB -0.368 29.312 29.700 -0.034 0.000 0.769 38 E HN 0.662 nan 8.360 nan 0.000 0.456 39 E N 0.466 120.628 120.200 -0.063 0.000 2.208 39 E HA -0.273 4.077 4.350 -0.000 0.000 0.202 39 E C 1.962 178.488 176.600 -0.123 0.000 1.014 39 E CA 1.002 57.359 56.400 -0.072 0.000 0.819 39 E CB -0.190 29.485 29.700 -0.043 0.000 0.735 39 E HN 0.253 nan 8.360 nan 0.000 0.469 40 A N 1.327 124.062 122.820 -0.140 0.000 1.840 40 A HA -0.147 4.173 4.320 -0.000 0.000 0.214 40 A C 2.213 179.666 177.584 -0.218 0.000 1.198 40 A CA 1.107 53.041 52.037 -0.172 0.000 0.608 40 A CB -0.637 18.268 19.000 -0.159 0.000 0.839 40 A HN 0.138 nan 8.150 nan 0.000 0.443 41 I N 0.222 120.637 120.570 -0.258 0.000 2.248 41 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 41 I C 2.555 178.265 176.117 -0.678 0.000 1.107 41 I CA 1.073 62.093 61.300 -0.466 0.000 1.373 41 I CB -0.875 36.879 38.000 -0.409 0.000 1.055 41 I HN 0.407 nan 8.210 nan 0.000 0.418 42 G N 1.206 109.779 108.800 -0.379 0.000 2.736 42 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.214 42 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.214 42 G C 1.570 176.380 174.900 -0.150 0.000 1.327 42 G CA 0.473 45.420 45.100 -0.256 0.000 0.818 42 G HN 0.139 nan 8.290 nan 0.000 0.611 43 K N 0.247 120.610 120.400 -0.062 0.000 2.207 43 K HA -0.142 4.178 4.320 -0.000 0.000 0.208 43 K C 2.357 179.068 176.600 0.186 0.000 1.046 43 K CA 0.863 57.191 56.287 0.070 0.000 0.929 43 K CB -0.539 31.987 32.500 0.043 0.000 0.720 43 K HN 0.317 nan 8.250 nan 0.000 0.463 44 I N 0.100 120.708 120.570 0.063 0.000 2.163 44 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 44 I C 2.378 178.670 176.117 0.292 0.000 1.081 44 I CA 1.282 62.683 61.300 0.169 0.000 1.353 44 I CB -1.139 36.890 38.000 0.048 0.000 1.054 44 I HN 0.073 nan 8.210 nan 0.000 0.407 45 F N 0.936 120.923 119.950 0.061 0.000 2.171 45 F HA -0.222 4.305 4.527 0.000 0.000 0.300 45 F C 2.699 178.515 175.800 0.026 0.000 1.090 45 F CA 0.775 58.797 58.000 0.036 0.000 1.293 45 F CB -0.249 38.767 39.000 0.026 0.000 1.013 45 F HN 0.090 nan 8.300 nan 0.000 0.486 46 S N -0.088 115.749 115.700 0.228 0.000 2.326 46 S HA -0.069 4.401 4.470 -0.000 0.000 0.211 46 S C 0.444 175.069 174.600 0.041 0.000 1.031 46 S CA 0.613 58.882 58.200 0.115 0.000 0.985 46 S CB -0.449 62.804 63.200 0.089 0.000 0.961 46 S HN 0.186 nan 8.310 nan 0.000 0.436 47 N N 1.404 120.106 118.700 0.003 0.000 2.463 47 N HA 0.401 5.141 4.740 -0.000 0.000 0.270 47 N C -0.778 174.555 175.510 -0.295 0.000 1.205 47 N CA -0.121 52.794 53.050 -0.226 0.000 0.974 47 N CB 0.532 38.734 38.487 -0.476 0.000 1.197 47 N HN 0.172 nan 8.380 nan 0.000 0.504 48 K N 0.918 121.072 120.400 -0.410 0.000 2.274 48 K HA 0.383 4.703 4.320 -0.000 0.000 0.262 48 K C -1.120 175.218 176.600 -0.436 0.000 0.961 48 K CA -0.487 55.651 56.287 -0.248 0.000 0.833 48 K CB 0.920 33.350 32.500 -0.118 0.000 1.102 48 K HN 0.449 nan 8.250 nan 0.000 0.436 49 Y N 0.392 120.693 120.300 0.002 0.000 2.567 49 Y HA 0.180 4.730 4.550 -0.000 0.000 0.333 49 Y C 0.930 176.824 175.900 -0.011 0.000 1.106 49 Y CA -0.696 57.401 58.100 -0.004 0.000 1.157 49 Y CB 1.234 39.686 38.460 -0.013 0.000 1.277 49 Y HN 0.585 nan 8.280 nan 0.000 0.490 50 D N 0.728 121.221 120.400 0.155 0.000 2.360 50 D HA 0.162 4.802 4.640 -0.000 0.000 0.210 50 D C -0.684 175.641 176.300 0.042 0.000 1.047 50 D CA 0.774 54.818 54.000 0.074 0.000 0.854 50 D CB 0.871 41.706 40.800 0.058 0.000 0.936 50 D HN 0.240 nan 8.370 nan 0.000 0.514 51 L N 0.455 121.705 121.223 0.045 0.000 2.700 51 L HA 0.342 4.682 4.340 -0.000 0.000 0.255 51 L C -2.090 174.688 176.870 -0.155 0.000 0.933 51 L CA -0.426 54.358 54.840 -0.093 0.000 0.920 51 L CB 2.046 44.023 42.059 -0.136 0.000 1.472 51 L HN -0.234 nan 8.230 nan 0.000 0.426 52 I N 4.012 124.410 120.570 -0.287 0.000 2.447 52 I HA 0.385 4.555 4.170 -0.000 0.000 0.287 52 I C -1.156 174.708 176.117 -0.421 0.000 1.023 52 I CA -0.369 60.750 61.300 -0.301 0.000 1.083 52 I CB 1.675 39.527 38.000 -0.246 0.000 1.245 52 I HN 0.407 nan 8.210 nan 0.000 0.434 53 F N 6.681 126.529 119.950 -0.170 0.000 2.371 53 F HA 0.395 4.922 4.527 -0.000 0.000 0.363 53 F C -0.107 175.554 175.800 -0.232 0.000 1.122 53 F CA -0.558 57.341 58.000 -0.169 0.000 1.129 53 F CB 1.223 40.148 39.000 -0.125 0.000 1.173 53 F HN 0.259 nan 8.300 nan 0.000 0.489 54 L N 3.949 125.058 121.223 -0.189 0.000 2.329 54 L HA 0.546 4.886 4.340 -0.000 0.000 0.279 54 L C -0.390 176.315 176.870 -0.276 0.000 1.014 54 L CA -0.529 54.119 54.840 -0.320 0.000 0.814 54 L CB 1.445 43.152 42.059 -0.587 0.000 1.257 54 L HN 0.562 nan 8.230 nan 0.000 0.424 55 E N 2.890 122.974 120.200 -0.193 0.000 2.254 55 E HA 0.416 4.766 4.350 -0.000 0.000 0.261 55 E C 0.395 176.904 176.600 -0.151 0.000 1.051 55 E CA -0.073 56.244 56.400 -0.137 0.000 0.902 55 E CB 1.036 30.672 29.700 -0.106 0.000 1.168 55 E HN 0.634 nan 8.360 nan 0.000 0.423 56 I N 0.838 121.304 120.570 -0.173 0.000 2.556 56 I HA 0.114 4.284 4.170 -0.000 0.000 0.251 56 I C 0.594 176.514 176.117 -0.328 0.000 1.105 56 I CA 0.167 61.247 61.300 -0.368 0.000 1.436 56 I CB 0.065 37.756 38.000 -0.515 0.000 1.139 56 I HN 0.388 nan 8.210 nan 0.000 0.438 57 I N 3.556 124.007 120.570 -0.198 0.000 2.301 57 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 57 I C -0.669 175.399 176.117 -0.082 0.000 1.046 57 I CA 0.114 61.338 61.300 -0.126 0.000 1.282 57 I CB 0.541 38.501 38.000 -0.067 0.000 1.409 57 I HN 0.093 nan 8.210 nan 0.000 0.484 58 L N 4.662 125.841 121.223 -0.074 0.000 2.409 58 L HA 0.352 4.692 4.340 -0.000 0.000 0.262 58 L C 1.177 178.031 176.870 -0.028 0.000 0.992 58 L CA -0.437 54.375 54.840 -0.046 0.000 0.817 58 L CB 2.302 44.327 42.059 -0.057 0.000 1.350 58 L HN 0.513 nan 8.230 nan 0.000 0.411 59 S N 0.861 116.553 115.700 -0.014 0.000 2.380 59 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 59 S C 0.768 175.365 174.600 -0.005 0.000 1.050 59 S CA 2.144 60.340 58.200 -0.007 0.000 1.100 59 S CB -0.253 62.946 63.200 -0.002 0.000 0.984 59 S HN 0.801 nan 8.310 nan 0.000 0.434 60 D N 0.864 121.260 120.400 -0.007 0.000 1.852 60 D HA 0.204 4.844 4.640 -0.000 0.000 0.277 60 D C 1.549 177.850 176.300 0.001 0.000 1.056 60 D CA 1.322 55.320 54.000 -0.003 0.000 0.962 60 D CB -0.972 39.823 40.800 -0.008 0.000 1.390 60 D HN 0.429 nan 8.370 nan 0.000 0.518 61 G N -0.451 108.349 108.800 0.001 0.000 2.882 61 G HA2 0.342 4.302 3.960 -0.000 0.000 0.164 61 G HA3 0.342 4.302 3.960 -0.000 0.000 0.164 61 G C -0.745 174.156 174.900 0.002 0.000 1.429 61 G CA -0.216 44.893 45.100 0.014 0.000 1.059 61 G HN 0.421 nan 8.290 nan 0.000 0.581 62 D N -1.022 119.389 120.400 0.020 0.000 2.342 62 D HA 0.348 4.988 4.640 -0.000 0.000 0.243 62 D C 1.165 177.438 176.300 -0.046 0.000 1.019 62 D CA -0.129 53.859 54.000 -0.020 0.000 0.864 62 D CB 1.496 42.343 40.800 0.078 0.000 1.315 62 D HN 0.473 nan 8.370 nan 0.000 0.468 63 G N 0.746 109.437 108.800 -0.182 0.000 2.475 63 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 63 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 63 G C 0.788 175.710 174.900 0.037 0.000 1.125 63 G CA 0.334 45.344 45.100 -0.150 0.000 0.755 63 G HN 0.590 nan 8.290 nan 0.000 0.565 64 W N 0.701 122.127 121.300 0.211 0.000 2.388 64 W HA 0.023 4.683 4.660 -0.000 0.000 0.294 64 W C 2.595 179.193 176.519 0.132 0.000 1.212 64 W CA 1.389 58.860 57.345 0.210 0.000 1.271 64 W CB -1.254 28.284 29.460 0.129 0.000 1.126 64 W HN 0.147 nan 8.180 nan 0.000 0.535 65 T N 1.046 115.776 114.554 0.294 0.000 2.978 65 T HA -0.102 4.248 4.350 -0.000 0.000 0.262 65 T C 1.843 176.609 174.700 0.111 0.000 1.063 65 T CA 0.793 63.001 62.100 0.180 0.000 1.140 65 T CB -0.279 68.675 68.868 0.144 0.000 0.886 65 T HN -0.079 nan 8.240 nan 0.000 0.470 66 L N 1.007 122.272 121.223 0.070 0.000 2.083 66 L HA 0.009 4.349 4.340 -0.000 0.000 0.209 66 L C 2.562 179.440 176.870 0.013 0.000 1.083 66 L CA 1.443 56.290 54.840 0.013 0.000 0.752 66 L CB -1.190 40.844 42.059 -0.042 0.000 0.899 66 L HN 0.358 nan 8.230 nan 0.000 0.433 67 C N 0.178 119.503 119.300 0.042 0.000 2.432 67 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 67 C C 2.789 177.827 174.990 0.080 0.000 1.249 67 C CA 1.347 60.391 59.018 0.043 0.000 1.725 67 C CB -0.853 26.978 27.740 0.151 0.000 2.028 67 C HN 0.604 nan 8.230 nan 0.000 0.477 68 K N 0.359 120.830 120.400 0.118 0.000 2.152 68 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 68 K C 2.070 178.715 176.600 0.075 0.000 1.048 68 K CA 1.560 57.907 56.287 0.100 0.000 0.933 68 K CB -0.167 32.398 32.500 0.107 0.000 0.721 68 K HN 0.377 nan 8.250 nan 0.000 0.447 69 K N 1.702 122.143 120.400 0.068 0.000 1.963 69 K HA -0.054 4.266 4.320 -0.000 0.000 0.216 69 K C 1.773 178.412 176.600 0.065 0.000 1.045 69 K CA 1.341 57.666 56.287 0.063 0.000 0.954 69 K CB -0.485 32.041 32.500 0.044 0.000 0.732 69 K HN -0.001 nan 8.250 nan 0.000 0.442 70 I N 1.026 121.619 120.570 0.039 0.000 2.290 70 I HA -0.363 3.807 4.170 -0.000 0.000 0.253 70 I C 2.218 178.366 176.117 0.053 0.000 1.112 70 I CA 1.157 62.480 61.300 0.037 0.000 1.377 70 I CB -0.296 37.695 38.000 -0.014 0.000 1.060 70 I HN 0.207 nan 8.210 nan 0.000 0.428 71 R N 0.777 121.307 120.500 0.050 0.000 2.293 71 R HA -0.114 4.226 4.340 -0.000 0.000 0.219 71 R C 1.396 177.728 176.300 0.054 0.000 1.091 71 R CA 1.046 57.177 56.100 0.051 0.000 1.004 71 R CB -0.763 29.571 30.300 0.057 0.000 0.865 71 R HN 0.512 nan 8.270 nan 0.000 0.469 72 N N -1.012 117.727 118.700 0.064 0.000 2.356 72 N HA -0.070 4.670 4.740 -0.000 0.000 0.178 72 N C 1.280 176.829 175.510 0.065 0.000 1.075 72 N CA 0.398 53.484 53.050 0.060 0.000 0.889 72 N CB 0.619 39.145 38.487 0.064 0.000 0.999 72 N HN 0.029 nan 8.380 nan 0.000 0.464 73 V N -3.928 116.043 119.914 0.094 0.000 3.578 73 V HA 0.362 4.482 4.120 -0.000 0.000 0.290 73 V C 0.471 176.619 176.094 0.089 0.000 1.376 73 V CA 0.078 62.442 62.300 0.107 0.000 1.083 73 V CB 0.163 32.122 31.823 0.227 0.000 0.911 73 V HN 0.086 nan 8.190 nan 0.000 0.433 74 T N 0.225 114.821 114.554 0.071 0.000 3.128 74 T HA 0.317 4.667 4.350 -0.000 0.000 0.363 74 T C 0.122 174.847 174.700 0.041 0.000 1.610 74 T CA 0.494 62.629 62.100 0.058 0.000 1.126 74 T CB 1.469 70.383 68.868 0.077 0.000 1.416 74 T HN 0.516 nan 8.240 nan 0.000 0.480 75 T N 0.953 115.526 114.554 0.032 0.000 3.251 75 T HA 0.287 4.637 4.350 -0.000 0.000 0.259 75 T C 1.136 175.846 174.700 0.017 0.000 0.998 75 T CA -0.330 61.784 62.100 0.024 0.000 0.905 75 T CB -1.180 67.700 68.868 0.020 0.000 1.067 75 T HN 0.771 nan 8.240 nan 0.000 0.569 76 C N 4.220 123.532 119.300 0.020 0.000 2.679 76 C HA 0.348 4.808 4.460 -0.000 0.000 0.417 76 C C -1.866 173.114 174.990 -0.017 0.000 1.302 76 C CA -1.898 57.127 59.018 0.011 0.000 1.973 76 C CB 0.126 27.885 27.740 0.033 0.000 2.715 76 C HN 0.434 nan 8.230 nan 0.000 0.628 77 P HA 0.230 nan 4.420 nan 0.000 0.271 77 P C -0.891 176.337 177.300 -0.120 0.000 1.226 77 P CA 0.635 63.700 63.100 -0.059 0.000 0.765 77 P CB 0.197 31.861 31.700 -0.061 0.000 0.835 78 I N 3.650 124.158 120.570 -0.105 0.000 2.354 78 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 78 I C 0.063 176.089 176.117 -0.153 0.000 0.989 78 I CA -1.023 60.172 61.300 -0.176 0.000 1.188 78 I CB 1.964 39.870 38.000 -0.158 0.000 1.342 78 I HN 0.022 nan 8.210 nan 0.000 0.457 79 V N 6.972 126.720 119.914 -0.276 0.000 2.407 79 V HA 0.321 4.441 4.120 -0.000 0.000 0.291 79 V C -0.319 175.742 176.094 -0.055 0.000 1.018 79 V CA -0.622 61.597 62.300 -0.136 0.000 0.842 79 V CB 1.083 32.738 31.823 -0.281 0.000 0.996 79 V HN 0.429 nan 8.190 nan 0.000 0.426 83 Y N 0.635 120.923 120.300 -0.020 0.000 2.524 83 Y HA 0.510 5.060 4.550 -0.000 0.000 0.270 83 Y C 1.234 177.176 175.900 0.069 0.000 1.094 83 Y CA -0.218 57.894 58.100 0.020 0.000 1.276 83 Y CB 0.502 38.967 38.460 0.009 0.000 1.130 83 Y HN 0.441 nan 8.280 nan 0.000 0.536 84 I N 1.954 122.667 120.570 0.238 0.000 2.671 84 I HA -0.173 3.997 4.170 -0.000 0.000 0.285 84 I C 0.272 176.572 176.117 0.304 0.000 1.148 84 I CA 1.157 62.605 61.300 0.247 0.000 1.386 84 I CB -0.015 38.146 38.000 0.268 0.000 1.406 84 I HN 0.255 nan 8.210 nan 0.000 0.540 85 N N 5.932 124.761 118.700 0.216 0.000 2.699 85 N HA 0.126 4.866 4.740 -0.000 0.000 0.317 85 N C -0.773 174.790 175.510 0.088 0.000 1.661 85 N CA -0.303 52.853 53.050 0.177 0.000 0.979 85 N CB 0.341 38.913 38.487 0.142 0.000 1.329 85 N HN 0.489 nan 8.380 nan 0.000 0.497 86 E N 0.166 120.410 120.200 0.073 0.000 2.207 86 E HA 0.133 4.483 4.350 -0.000 0.000 0.270 86 E C 0.135 176.698 176.600 -0.062 0.000 0.927 86 E CA -0.572 55.839 56.400 0.018 0.000 0.799 86 E CB 1.571 31.299 29.700 0.047 0.000 1.172 86 E HN 0.219 nan 8.360 nan 0.000 0.404 87 D N 0.875 121.230 120.400 -0.075 0.000 2.097 87 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 87 D C 1.493 177.709 176.300 -0.139 0.000 0.989 87 D CA 1.140 55.068 54.000 -0.119 0.000 0.827 87 D CB 0.271 41.018 40.800 -0.087 0.000 0.966 87 D HN 0.275 nan 8.370 nan 0.000 0.456 88 Q N 0.472 120.207 119.800 -0.109 0.000 2.234 88 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 88 Q C 2.151 178.036 176.000 -0.192 0.000 0.980 88 Q CA 0.650 56.368 55.803 -0.142 0.000 0.869 88 Q CB -0.430 28.236 28.738 -0.121 0.000 0.912 88 Q HN 0.167 nan 8.270 nan 0.000 0.436 89 S N -0.119 115.517 115.700 -0.107 0.000 2.345 89 S HA -0.046 4.424 4.470 -0.000 0.000 0.220 89 S C 1.975 176.524 174.600 -0.084 0.000 1.031 89 S CA 0.663 58.881 58.200 0.029 0.000 0.996 89 S CB -0.093 63.284 63.200 0.294 0.000 0.882 89 S HN 0.352 nan 8.310 nan 0.000 0.445 90 I N 1.382 121.727 120.570 -0.375 0.000 2.226 90 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 90 I C 2.207 178.132 176.117 -0.319 0.000 1.100 90 I CA 1.031 61.937 61.300 -0.657 0.000 1.374 90 I CB -0.309 37.247 38.000 -0.739 0.000 1.057 90 I HN 0.308 nan 8.210 nan 0.000 0.413 91 L N 0.275 121.352 121.223 -0.243 0.000 2.191 91 L HA -0.210 4.130 4.340 -0.000 0.000 0.212 91 L C 2.160 178.913 176.870 -0.195 0.000 1.103 91 L CA 1.354 56.084 54.840 -0.183 0.000 0.769 91 L CB -0.561 41.403 42.059 -0.158 0.000 0.908 91 L HN 0.389 nan 8.230 nan 0.000 0.438 92 N N -0.472 118.059 118.700 -0.282 0.000 2.092 92 N HA -0.135 4.605 4.740 -0.000 0.000 0.189 92 N C 1.966 177.359 175.510 -0.194 0.000 1.040 92 N CA 0.982 53.787 53.050 -0.408 0.000 0.845 92 N CB -0.035 37.837 38.487 -1.026 0.000 1.017 92 N HN 0.257 nan 8.380 nan 0.000 0.426 93 A N 1.848 124.617 122.820 -0.086 0.000 1.903 93 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 93 A C 2.186 179.789 177.584 0.031 0.000 1.191 93 A CA 1.372 53.324 52.037 -0.142 0.000 0.638 93 A CB -0.990 17.576 19.000 -0.724 0.000 0.823 93 A HN 0.237 nan 8.150 nan 0.000 0.451 94 L N -0.661 120.550 121.223 -0.020 0.000 2.027 94 L HA -0.147 4.193 4.340 -0.000 0.000 0.206 94 L C 1.597 178.485 176.870 0.031 0.000 1.074 94 L CA 1.238 56.094 54.840 0.027 0.000 0.745 94 L CB -0.604 41.444 42.059 -0.019 0.000 0.898 94 L HN 0.389 nan 8.230 nan 0.000 0.433 95 N N -0.771 117.921 118.700 -0.014 0.000 2.515 95 N HA -0.086 4.654 4.740 -0.000 0.000 0.191 95 N C 1.627 177.148 175.510 0.019 0.000 1.182 95 N CA 0.547 53.590 53.050 -0.012 0.000 0.879 95 N CB 0.402 38.858 38.487 -0.051 0.000 0.984 95 N HN 0.151 nan 8.380 nan 0.000 0.453 96 S N -0.937 114.806 115.700 0.072 0.000 2.497 96 S HA 0.258 4.728 4.470 -0.000 0.000 0.218 96 S C 1.255 175.943 174.600 0.147 0.000 1.023 96 S CA 0.785 59.065 58.200 0.132 0.000 0.913 96 S CB 0.271 63.623 63.200 0.253 0.000 0.800 96 S HN 0.451 nan 8.310 nan 0.000 0.505 97 G N -0.020 108.866 108.800 0.144 0.000 2.273 97 G HA2 0.002 3.962 3.960 -0.000 0.000 0.162 97 G HA3 0.002 3.962 3.960 -0.000 0.000 0.162 97 G C 0.349 175.339 174.900 0.150 0.000 1.006 97 G CA -0.168 45.005 45.100 0.122 0.000 0.704 97 G HN 0.813 nan 8.290 nan 0.000 0.487 98 G N -0.467 108.485 108.800 0.252 0.000 2.599 98 G HA2 0.474 4.434 3.960 -0.000 0.000 0.264 98 G HA3 0.474 4.434 3.960 -0.000 0.000 0.264 98 G C 0.329 175.342 174.900 0.189 0.000 1.200 98 G CA 0.495 45.784 45.100 0.315 0.000 0.896 98 G HN 0.038 nan 8.290 nan 0.000 0.536 99 D N -1.360 119.133 120.400 0.156 0.000 2.463 99 D HA 0.109 4.749 4.640 -0.000 0.000 0.237 99 D C 0.025 176.392 176.300 0.111 0.000 1.013 99 D CA 0.586 54.642 54.000 0.094 0.000 0.910 99 D CB 0.846 41.669 40.800 0.037 0.000 1.080 99 D HN 0.316 nan 8.370 nan 0.000 0.498 100 D N -1.488 119.008 120.400 0.161 0.000 2.610 100 D HA 0.267 4.907 4.640 -0.000 0.000 0.271 100 D C -1.706 174.788 176.300 0.323 0.000 1.174 100 D CA -0.609 53.501 54.000 0.183 0.000 0.949 100 D CB 2.287 43.157 40.800 0.118 0.000 1.430 100 D HN -0.169 nan 8.370 nan 0.000 0.467 101 Y N 0.920 121.288 120.300 0.114 0.000 2.362 101 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 101 Y C -1.319 174.636 175.900 0.092 0.000 1.083 101 Y CA -0.633 57.541 58.100 0.123 0.000 1.073 101 Y CB 1.034 39.519 38.460 0.041 0.000 1.211 101 Y HN 0.201 nan 8.280 nan 0.000 0.433 102 L N 6.824 128.084 121.223 0.061 0.000 2.329 102 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 102 L C -1.033 175.801 176.870 -0.061 0.000 1.014 102 L CA -1.191 53.675 54.840 0.044 0.000 0.814 102 L CB 1.736 43.822 42.059 0.044 0.000 1.257 102 L HN 0.513 nan 8.230 nan 0.000 0.424 103 I N 2.822 123.387 120.570 -0.009 0.000 2.353 103 I HA 0.235 4.405 4.170 -0.000 0.000 0.293 103 I C 0.367 176.379 176.117 -0.175 0.000 0.992 103 I CA -0.232 61.030 61.300 -0.063 0.000 1.268 103 I CB 1.199 39.223 38.000 0.041 0.000 1.387 103 I HN 0.422 nan 8.210 nan 0.000 0.478 104 K N 7.001 127.162 120.400 -0.398 0.000 2.168 104 K HA 0.360 4.680 4.320 -0.000 0.000 0.258 104 K C -2.233 174.174 176.600 -0.322 0.000 1.010 104 K CA -1.424 54.534 56.287 -0.548 0.000 0.929 104 K CB 0.153 31.945 32.500 -1.180 0.000 0.998 104 K HN 0.380 nan 8.250 nan 0.000 0.479 105 P HA 0.076 nan 4.420 nan 0.000 0.276 105 P C -0.405 176.807 177.300 -0.147 0.000 1.243 105 P CA -0.167 62.846 63.100 -0.144 0.000 0.768 105 P CB 0.448 32.133 31.700 -0.025 0.000 0.856 106 L N 3.170 124.283 121.223 -0.184 0.000 2.628 106 L HA -0.021 4.319 4.340 -0.000 0.000 0.274 106 L C 1.414 178.185 176.870 -0.165 0.000 1.209 106 L CA 0.341 55.078 54.840 -0.172 0.000 0.930 106 L CB -0.467 41.465 42.059 -0.211 0.000 1.183 106 L HN 0.469 nan 8.230 nan 0.000 0.492 107 N N 4.723 123.344 118.700 -0.132 0.000 2.663 107 N HA 0.115 4.855 4.740 -0.000 0.000 0.250 107 N C 1.037 176.436 175.510 -0.185 0.000 1.129 107 N CA -0.145 52.828 53.050 -0.129 0.000 0.995 107 N CB 0.601 39.047 38.487 -0.068 0.000 1.324 107 N HN 0.608 nan 8.380 nan 0.000 0.512 108 L N 1.459 122.477 121.223 -0.342 0.000 2.011 108 L HA -0.287 4.053 4.340 -0.000 0.000 0.225 108 L C 2.097 178.726 176.870 -0.401 0.000 1.084 108 L CA 1.502 55.960 54.840 -0.637 0.000 0.791 108 L CB -0.418 40.859 42.059 -1.303 0.000 0.898 108 L HN 0.425 nan 8.230 nan 0.000 0.440 109 E N -0.036 120.029 120.200 -0.224 0.000 2.130 109 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 109 E C 2.247 178.912 176.600 0.108 0.000 0.998 109 E CA 1.425 57.873 56.400 0.080 0.000 0.806 109 E CB -0.199 29.551 29.700 0.083 0.000 0.738 109 E HN 0.598 nan 8.360 nan 0.000 0.459 110 I N 0.450 121.036 120.570 0.027 0.000 2.406 110 I HA -0.178 3.992 4.170 -0.000 0.000 0.249 110 I C 2.529 178.684 176.117 0.063 0.000 1.122 110 I CA 0.240 61.565 61.300 0.042 0.000 1.431 110 I CB -0.022 37.987 38.000 0.015 0.000 1.087 110 I HN 0.065 nan 8.210 nan 0.000 0.424 111 L N -0.235 121.015 121.223 0.045 0.000 2.056 111 L HA -0.274 4.066 4.340 -0.000 0.000 0.207 111 L C 2.674 179.671 176.870 0.211 0.000 1.078 111 L CA 1.618 56.518 54.840 0.101 0.000 0.749 111 L CB -0.490 41.573 42.059 0.006 0.000 0.901 111 L HN 0.158 nan 8.230 nan 0.000 0.433 112 Y N 0.749 121.120 120.300 0.118 0.000 2.165 112 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 112 Y C 2.435 178.425 175.900 0.149 0.000 1.155 112 Y CA 1.277 59.505 58.100 0.214 0.000 1.164 112 Y CB -0.815 37.873 38.460 0.379 0.000 0.978 112 Y HN 0.314 nan 8.280 nan 0.000 0.513 113 A N 0.592 123.434 122.820 0.035 0.000 1.892 113 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 113 A C 2.322 179.865 177.584 -0.068 0.000 1.188 113 A CA 2.090 54.092 52.037 -0.058 0.000 0.631 113 A CB -0.580 18.433 19.000 0.021 0.000 0.822 113 A HN 0.384 nan 8.150 nan 0.000 0.447 114 K N -0.380 120.023 120.400 0.006 0.000 2.063 114 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 114 K C 1.999 178.598 176.600 -0.002 0.000 1.048 114 K CA 1.494 57.794 56.287 0.022 0.000 0.928 114 K CB -0.733 31.813 32.500 0.075 0.000 0.713 114 K HN 0.403 nan 8.250 nan 0.000 0.442 115 V N 1.726 121.644 119.914 0.006 0.000 2.358 115 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 115 V C 2.250 178.277 176.094 -0.111 0.000 1.047 115 V CA 1.632 63.932 62.300 0.000 0.000 1.035 115 V CB -0.412 31.494 31.823 0.139 0.000 0.658 115 V HN 0.317 nan 8.190 nan 0.000 0.452 116 K N 0.667 120.908 120.400 -0.264 0.000 1.985 116 K HA -0.146 4.174 4.320 -0.000 0.000 0.210 116 K C 2.408 178.940 176.600 -0.112 0.000 1.047 116 K CA 1.593 57.737 56.287 -0.239 0.000 0.932 116 K CB -0.607 31.712 32.500 -0.302 0.000 0.716 116 K HN 0.427 nan 8.250 nan 0.000 0.439 117 A N 1.659 124.426 122.820 -0.089 0.000 1.903 117 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 117 A C 2.190 179.754 177.584 -0.034 0.000 1.191 117 A CA 1.740 53.748 52.037 -0.047 0.000 0.638 117 A CB -0.827 18.155 19.000 -0.031 0.000 0.823 117 A HN 0.239 nan 8.150 nan 0.000 0.451 118 I N -0.608 119.942 120.570 -0.033 0.000 2.202 118 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 118 I C 2.425 178.528 176.117 -0.024 0.000 1.091 118 I CA 1.031 62.316 61.300 -0.026 0.000 1.368 118 I CB -0.391 37.590 38.000 -0.032 0.000 1.058 118 I HN 0.297 nan 8.210 nan 0.000 0.410 119 L N 0.373 121.581 121.223 -0.026 0.000 2.017 119 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 119 L C 2.819 179.680 176.870 -0.015 0.000 1.073 119 L CA 1.371 56.202 54.840 -0.015 0.000 0.745 119 L CB -0.689 41.365 42.059 -0.009 0.000 0.894 119 L HN 0.259 nan 8.230 nan 0.000 0.432 120 R N 0.574 121.060 120.500 -0.024 0.000 2.094 120 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 120 R C 1.576 177.868 176.300 -0.012 0.000 1.137 120 R CA 1.106 57.194 56.100 -0.019 0.000 0.943 120 R CB -0.057 30.228 30.300 -0.026 0.000 0.850 120 R HN 0.087 nan 8.270 nan 0.000 0.433 124 S N 0.000 115.699 115.700 -0.002 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 124 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517