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_F 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 0.000 176.017 176.000 0.029 0.000 1.003 4 Q CA 0.000 55.815 55.803 0.021 0.000 1.022 4 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 5 T N 1.126 115.707 114.554 0.044 0.000 2.903 5 T HA 0.270 4.620 4.350 0.000 0.000 0.314 5 T C -0.097 174.650 174.700 0.078 0.000 1.078 5 T CA -0.191 61.945 62.100 0.061 0.000 1.114 5 T CB 0.949 69.864 68.868 0.079 0.000 0.987 5 T HN 0.496 nan 8.240 nan 0.000 0.548 6 K N 2.143 122.604 120.400 0.102 0.000 2.463 6 K HA 0.559 4.879 4.320 0.000 0.000 0.255 6 K C -1.069 175.701 176.600 0.282 0.000 0.942 6 K CA -0.681 55.706 56.287 0.166 0.000 0.814 6 K CB 1.114 33.671 32.500 0.095 0.000 1.122 6 K HN 0.669 nan 8.250 nan 0.000 0.425 7 I N 5.015 125.732 120.570 0.245 0.000 2.406 7 I HA 0.259 4.429 4.170 0.000 0.000 0.290 7 I C -0.832 175.297 176.117 0.020 0.000 0.999 7 I CA -1.213 60.188 61.300 0.169 0.000 1.124 7 I CB 1.598 39.725 38.000 0.212 0.000 1.289 7 I HN 0.423 nan 8.210 nan 0.000 0.441 8 L N 8.438 129.458 121.223 -0.340 0.000 2.295 8 L HA 0.565 4.905 4.340 0.000 0.000 0.285 8 L C -0.807 175.902 176.870 -0.268 0.000 1.035 8 L CA 0.088 54.579 54.840 -0.581 0.000 0.806 8 L CB 0.999 42.210 42.059 -1.413 0.000 1.214 8 L HN 0.387 nan 8.230 nan 0.000 0.426 9 I N 6.737 127.184 120.570 -0.205 0.000 2.354 9 I HA 0.347 4.517 4.170 0.000 0.000 0.286 9 I C -0.592 175.359 176.117 -0.277 0.000 1.007 9 I CA -0.290 60.913 61.300 -0.162 0.000 1.167 9 I CB 1.204 39.112 38.000 -0.153 0.000 1.320 9 I HN 0.506 nan 8.210 nan 0.000 0.458 10 I N 5.926 126.345 120.570 -0.253 0.000 2.306 10 I HA 0.371 4.541 4.170 0.000 0.000 0.288 10 I C -0.849 175.114 176.117 -0.255 0.000 1.036 10 I CA -0.020 61.111 61.300 -0.281 0.000 1.221 10 I CB 0.804 38.653 38.000 -0.251 0.000 1.385 10 I HN 0.510 nan 8.210 nan 0.000 0.472 11 D N 3.877 124.102 120.400 -0.291 0.000 2.726 11 D HA 0.196 4.836 4.640 0.000 0.000 0.203 11 D C 0.598 176.825 176.300 -0.121 0.000 1.297 11 D CA -0.425 53.459 54.000 -0.193 0.000 0.863 11 D CB 1.593 42.285 40.800 -0.179 0.000 1.669 11 D HN 0.470 nan 8.370 nan 0.000 0.561 12 G N 2.193 110.983 108.800 -0.015 0.000 2.776 12 G HA2 -0.060 3.900 3.960 0.000 0.000 0.209 12 G HA3 -0.060 3.900 3.960 0.000 0.000 0.209 12 G C 0.500 175.473 174.900 0.122 0.000 1.145 12 G CA 0.008 45.172 45.100 0.106 0.000 0.791 12 G HN 0.436 nan 8.290 nan 0.000 0.530 13 D N 0.635 121.073 120.400 0.065 0.000 2.453 13 D HA 0.162 4.802 4.640 0.000 0.000 0.223 13 D C 1.361 177.716 176.300 0.091 0.000 1.183 13 D CA -0.218 53.820 54.000 0.063 0.000 0.933 13 D CB 0.431 41.249 40.800 0.030 0.000 1.038 13 D HN 0.146 nan 8.370 nan 0.000 0.513 14 K N 1.716 122.195 120.400 0.133 0.000 2.127 14 K HA -0.199 4.121 4.320 0.000 0.000 0.208 14 K C 1.452 178.106 176.600 0.089 0.000 1.047 14 K CA 1.130 57.509 56.287 0.153 0.000 0.927 14 K CB 0.244 32.784 32.500 0.066 0.000 0.716 14 K HN 0.412 nan 8.250 nan 0.000 0.450 15 D N 0.699 121.129 120.400 0.050 0.000 2.084 15 D HA -0.139 4.501 4.640 0.000 0.000 0.196 15 D C 1.789 178.091 176.300 0.004 0.000 0.985 15 D CA 1.059 55.075 54.000 0.026 0.000 0.826 15 D CB -0.111 40.703 40.800 0.024 0.000 0.978 15 D HN 0.103 nan 8.370 nan 0.000 0.456 16 N N 0.068 118.761 118.700 -0.011 0.000 2.149 16 N HA -0.151 4.589 4.740 0.000 0.000 0.188 16 N C 1.892 177.354 175.510 -0.079 0.000 1.019 16 N CA 1.422 54.435 53.050 -0.062 0.000 0.857 16 N CB -0.261 38.171 38.487 -0.092 0.000 0.997 16 N HN 0.152 nan 8.380 nan 0.000 0.426 17 C N -0.289 118.983 119.300 -0.047 0.000 2.435 17 C HA -0.027 4.433 4.460 0.000 0.000 0.279 17 C C 2.614 177.592 174.990 -0.020 0.000 1.321 17 C CA 0.653 59.639 59.018 -0.053 0.000 1.752 17 C CB -1.224 26.509 27.740 -0.011 0.000 1.959 17 C HN 0.603 nan 8.230 nan 0.000 0.500 18 Q N 1.693 121.497 119.800 0.007 0.000 1.967 18 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 18 Q C 2.138 178.135 176.000 -0.005 0.000 0.985 18 Q CA 1.890 57.700 55.803 0.011 0.000 0.839 18 Q CB -0.238 28.509 28.738 0.016 0.000 0.906 18 Q HN 0.571 nan 8.270 nan 0.000 0.423 19 K N 0.027 120.416 120.400 -0.019 0.000 2.020 19 K HA -0.162 4.158 4.320 0.000 0.000 0.212 19 K C 2.245 178.829 176.600 -0.026 0.000 1.050 19 K CA 1.633 57.906 56.287 -0.022 0.000 0.929 19 K CB -0.450 32.019 32.500 -0.051 0.000 0.714 19 K HN 0.240 nan 8.250 nan 0.000 0.443 20 L N 1.320 122.490 121.223 -0.088 0.000 2.012 20 L HA -0.249 4.091 4.340 0.000 0.000 0.210 20 L C 2.731 179.569 176.870 -0.053 0.000 1.073 20 L CA 1.509 56.271 54.840 -0.129 0.000 0.748 20 L CB -0.367 41.544 42.059 -0.246 0.000 0.891 20 L HN 0.258 nan 8.230 nan 0.000 0.431 21 K N -0.265 120.108 120.400 -0.046 0.000 2.001 21 K HA -0.200 4.120 4.320 0.000 0.000 0.214 21 K C 1.946 178.545 176.600 -0.002 0.000 1.050 21 K CA 1.788 58.064 56.287 -0.019 0.000 0.934 21 K CB -0.464 32.033 32.500 -0.004 0.000 0.718 21 K HN 0.361 nan 8.250 nan 0.000 0.443 22 G N 0.644 109.449 108.800 0.008 0.000 2.459 22 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 22 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 22 G C 1.362 176.255 174.900 -0.011 0.000 1.183 22 G CA 0.952 46.052 45.100 0.000 0.000 0.776 22 G HN 0.416 nan 8.290 nan 0.000 0.552 23 F N 1.367 121.250 119.950 -0.113 0.000 2.027 23 F HA -0.134 4.393 4.527 0.000 0.000 0.297 23 F C 2.527 178.204 175.800 -0.204 0.000 1.129 23 F CA 1.820 59.730 58.000 -0.151 0.000 1.195 23 F CB -0.348 38.559 39.000 -0.156 0.000 0.960 23 F HN 0.045 nan 8.300 nan 0.000 0.485 24 L N -0.325 120.904 121.223 0.011 0.000 2.362 24 L HA -0.148 4.192 4.340 0.000 0.000 0.219 24 L C 2.281 179.071 176.870 -0.135 0.000 1.134 24 L CA 1.279 56.058 54.840 -0.101 0.000 0.807 24 L CB -0.718 41.368 42.059 0.046 0.000 0.927 24 L HN 0.316 nan 8.230 nan 0.000 0.447 25 E N 0.218 120.355 120.200 -0.104 0.000 2.033 25 E HA -0.212 4.138 4.350 0.000 0.000 0.189 25 E C 2.165 178.688 176.600 -0.129 0.000 0.979 25 E CA 0.515 56.867 56.400 -0.080 0.000 0.802 25 E CB 0.128 29.800 29.700 -0.047 0.000 0.763 25 E HN 0.232 nan 8.360 nan 0.000 0.449 26 E N 0.819 120.909 120.200 -0.183 0.000 2.265 26 E HA -0.193 4.157 4.350 0.000 0.000 0.196 26 E C 1.129 177.562 176.600 -0.277 0.000 0.996 26 E CA 0.892 57.166 56.400 -0.211 0.000 0.832 26 E CB 0.134 29.691 29.700 -0.239 0.000 0.756 26 E HN -0.052 nan 8.360 nan 0.000 0.491 27 K N -0.836 119.336 120.400 -0.381 0.000 2.458 27 K HA 0.106 4.426 4.320 0.000 0.000 0.194 27 K C 0.825 177.315 176.600 -0.184 0.000 1.024 27 K CA 0.671 56.711 56.287 -0.412 0.000 1.108 27 K CB 0.054 32.079 32.500 -0.792 0.000 0.846 27 K HN 0.251 nan 8.250 nan 0.000 0.518 28 G N 0.426 109.152 108.800 -0.124 0.000 2.157 28 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 28 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 28 G C 0.056 174.948 174.900 -0.013 0.000 0.979 28 G CA 0.100 45.169 45.100 -0.051 0.000 0.650 28 G HN 0.263 nan 8.290 nan 0.000 0.529 29 I N 1.740 122.304 120.570 -0.010 0.000 2.437 29 I HA 0.502 4.672 4.170 0.000 0.000 0.298 29 I C 0.931 177.067 176.117 0.032 0.000 0.984 29 I CA -0.501 60.821 61.300 0.036 0.000 1.214 29 I CB 1.907 39.955 38.000 0.079 0.000 1.365 29 I HN 0.277 nan 8.210 nan 0.000 0.469 30 S N 6.819 122.549 115.700 0.049 0.000 2.562 30 S HA 0.642 5.112 4.470 0.000 0.000 0.275 30 S C -0.599 174.050 174.600 0.080 0.000 1.281 30 S CA -0.591 57.640 58.200 0.051 0.000 1.045 30 S CB 0.871 64.100 63.200 0.048 0.000 0.962 30 S HN 0.471 nan 8.310 nan 0.000 0.503 31 I N 2.469 123.079 120.570 0.067 0.000 2.436 31 I HA 0.385 4.555 4.170 0.000 0.000 0.289 31 I C -0.863 175.297 176.117 0.071 0.000 1.010 31 I CA -0.790 60.552 61.300 0.070 0.000 1.098 31 I CB 1.976 39.995 38.000 0.032 0.000 1.266 31 I HN 0.597 nan 8.210 nan 0.000 0.434 32 D N 5.655 126.107 120.400 0.086 0.000 2.217 32 D HA 0.650 5.290 4.640 0.000 0.000 0.248 32 D C -0.727 175.555 176.300 -0.030 0.000 1.008 32 D CA -0.290 53.757 54.000 0.078 0.000 0.914 32 D CB 2.313 43.225 40.800 0.187 0.000 1.182 32 D HN 0.047 nan 8.370 nan 0.000 0.451 33 L N 0.775 121.984 121.223 -0.024 0.000 2.362 33 L HA 0.753 5.093 4.340 0.000 0.000 0.271 33 L C -0.408 176.335 176.870 -0.212 0.000 1.002 33 L CA -0.942 53.785 54.840 -0.187 0.000 0.818 33 L CB 1.702 43.713 42.059 -0.081 0.000 1.298 33 L HN 0.480 nan 8.230 nan 0.000 0.420 34 A N 1.817 124.330 122.820 -0.512 0.000 2.422 34 A HA 0.687 5.007 4.320 0.000 0.000 0.302 34 A C -1.177 176.057 177.584 -0.583 0.000 1.041 34 A CA -0.308 51.560 52.037 -0.282 0.000 0.708 34 A CB 0.826 19.720 19.000 -0.176 0.000 1.257 34 A HN 0.632 nan 8.150 nan 0.000 0.414 35 Y N 1.661 121.940 120.300 -0.034 0.000 2.531 35 Y HA 0.252 4.802 4.550 0.000 0.000 0.249 35 Y C 0.805 176.686 175.900 -0.032 0.000 1.168 35 Y CA -0.123 57.957 58.100 -0.034 0.000 1.226 35 Y CB 0.507 38.953 38.460 -0.023 0.000 1.177 35 Y HN 0.805 nan 8.280 nan 0.000 0.527 36 N N -2.792 115.950 118.700 0.070 0.000 3.127 36 N HA 0.057 4.797 4.740 0.000 0.000 0.239 36 N C -0.209 175.303 175.510 0.005 0.000 1.407 36 N CA -0.373 52.697 53.050 0.035 0.000 0.891 36 N CB 0.881 39.402 38.487 0.056 0.000 1.447 36 N HN -0.057 nan 8.380 nan 0.000 0.507 37 C N 0.748 120.046 119.300 -0.003 0.000 2.413 37 C HA -0.124 4.336 4.460 0.000 0.000 0.276 37 C C 2.389 177.387 174.990 0.014 0.000 1.248 37 C CA 1.255 60.268 59.018 -0.009 0.000 1.742 37 C CB -1.332 26.409 27.740 0.001 0.000 2.017 37 C HN 0.783 nan 8.230 nan 0.000 0.481 38 E N 0.912 121.132 120.200 0.033 0.000 2.058 38 E HA -0.264 4.086 4.350 0.000 0.000 0.194 38 E C 2.035 178.669 176.600 0.055 0.000 0.997 38 E CA 1.363 57.794 56.400 0.051 0.000 0.801 38 E CB -0.316 29.413 29.700 0.050 0.000 0.746 38 E HN 0.671 nan 8.360 nan 0.000 0.450 39 E N 0.546 120.778 120.200 0.053 0.000 2.038 39 E HA -0.234 4.116 4.350 0.000 0.000 0.195 39 E C 2.150 178.771 176.600 0.035 0.000 1.000 39 E CA 1.056 57.494 56.400 0.063 0.000 0.803 39 E CB -0.120 29.637 29.700 0.096 0.000 0.750 39 E HN 0.272 nan 8.360 nan 0.000 0.448 40 A N 0.920 123.734 122.820 -0.010 0.000 1.883 40 A HA -0.210 4.110 4.320 0.000 0.000 0.217 40 A C 2.159 179.712 177.584 -0.052 0.000 1.186 40 A CA 1.454 53.454 52.037 -0.063 0.000 0.624 40 A CB -0.737 18.197 19.000 -0.110 0.000 0.822 40 A HN 0.278 nan 8.150 nan 0.000 0.444 41 I N -0.269 120.287 120.570 -0.023 0.000 2.208 41 I HA -0.256 3.914 4.170 0.000 0.000 0.245 41 I C 2.686 178.841 176.117 0.064 0.000 1.097 41 I CA 1.195 62.486 61.300 -0.016 0.000 1.363 41 I CB -0.631 37.425 38.000 0.092 0.000 1.051 41 I HN 0.418 nan 8.210 nan 0.000 0.413 42 G N 0.750 109.622 108.800 0.121 0.000 2.433 42 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 42 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 42 G C 1.718 176.709 174.900 0.150 0.000 1.186 42 G CA 0.557 45.761 45.100 0.174 0.000 0.779 42 G HN 0.308 nan 8.290 nan 0.000 0.543 43 K N -0.146 120.320 120.400 0.109 0.000 2.147 43 K HA 0.016 4.336 4.320 0.000 0.000 0.205 43 K C 2.368 179.086 176.600 0.196 0.000 1.049 43 K CA 0.517 56.901 56.287 0.161 0.000 0.936 43 K CB -0.146 32.463 32.500 0.182 0.000 0.722 43 K HN 0.219 nan 8.250 nan 0.000 0.446 44 I N 0.272 120.872 120.570 0.050 0.000 2.286 44 I HA -0.218 3.952 4.170 0.000 0.000 0.248 44 I C 1.884 177.893 176.117 -0.179 0.000 1.115 44 I CA 1.628 62.878 61.300 -0.084 0.000 1.392 44 I CB -0.806 36.970 38.000 -0.374 0.000 1.065 44 I HN 0.080 nan 8.210 nan 0.000 0.418 45 F N 0.311 120.299 119.950 0.063 0.000 2.664 45 F HA 0.002 4.529 4.527 -0.000 0.000 0.296 45 F C 2.307 178.114 175.800 0.011 0.000 1.125 45 F CA 0.272 58.290 58.000 0.030 0.000 1.444 45 F CB -0.060 38.955 39.000 0.025 0.000 1.114 45 F HN -0.081 nan 8.300 nan 0.000 0.576 46 S N -0.788 115.009 115.700 0.163 0.000 2.535 46 S HA 0.145 4.615 4.470 0.000 0.000 0.214 46 S C 0.107 174.695 174.600 -0.021 0.000 0.980 46 S CA -0.048 58.200 58.200 0.078 0.000 0.907 46 S CB -0.117 63.131 63.200 0.080 0.000 0.790 46 S HN 0.203 nan 8.310 nan 0.000 0.510 47 N N 1.033 119.674 118.700 -0.099 0.000 2.494 47 N HA 0.272 5.012 4.740 0.000 0.000 0.270 47 N C -1.625 173.636 175.510 -0.414 0.000 1.285 47 N CA -0.588 52.261 53.050 -0.336 0.000 0.812 47 N CB 1.474 39.576 38.487 -0.642 0.000 1.557 47 N HN -0.003 nan 8.380 nan 0.000 0.487 48 K N 1.669 121.825 120.400 -0.407 0.000 2.367 48 K HA 0.380 4.700 4.320 0.000 0.000 0.263 48 K C -0.961 175.456 176.600 -0.304 0.000 1.000 48 K CA -0.361 55.777 56.287 -0.249 0.000 0.891 48 K CB 0.916 33.345 32.500 -0.118 0.000 1.117 48 K HN 0.435 nan 8.250 nan 0.000 0.443 49 Y N 0.700 120.981 120.300 -0.033 0.000 2.403 49 Y HA 0.102 4.652 4.550 0.000 0.000 0.323 49 Y C 1.316 177.196 175.900 -0.033 0.000 1.226 49 Y CA -0.486 57.595 58.100 -0.031 0.000 1.235 49 Y CB 1.051 39.483 38.460 -0.046 0.000 1.248 49 Y HN 0.550 nan 8.280 nan 0.000 0.489 50 D N 0.536 121.031 120.400 0.159 0.000 2.277 50 D HA 0.102 4.742 4.640 0.000 0.000 0.209 50 D C -0.341 175.976 176.300 0.028 0.000 0.970 50 D CA 0.966 55.010 54.000 0.072 0.000 0.874 50 D CB 0.896 41.737 40.800 0.068 0.000 0.982 50 D HN 0.308 nan 8.370 nan 0.000 0.504 51 L N 0.411 121.643 121.223 0.015 0.000 2.545 51 L HA 0.390 4.730 4.340 0.000 0.000 0.258 51 L C -1.903 174.841 176.870 -0.209 0.000 0.942 51 L CA -0.531 54.235 54.840 -0.124 0.000 0.855 51 L CB 2.609 44.582 42.059 -0.144 0.000 1.374 51 L HN -0.277 nan 8.230 nan 0.000 0.411 52 I N 3.398 123.761 120.570 -0.346 0.000 2.447 52 I HA 0.348 4.518 4.170 0.000 0.000 0.287 52 I C -1.149 174.672 176.117 -0.494 0.000 1.023 52 I CA -0.297 60.778 61.300 -0.374 0.000 1.083 52 I CB 1.773 39.580 38.000 -0.321 0.000 1.245 52 I HN 0.354 nan 8.210 nan 0.000 0.434 53 F N 6.747 126.558 119.950 -0.231 0.000 2.411 53 F HA 0.474 5.001 4.527 0.000 0.000 0.350 53 F C -0.157 175.461 175.800 -0.304 0.000 1.114 53 F CA -0.486 57.376 58.000 -0.230 0.000 1.135 53 F CB 1.294 40.180 39.000 -0.189 0.000 1.120 53 F HN 0.250 nan 8.300 nan 0.000 0.495 54 L N 3.791 124.870 121.223 -0.240 0.000 2.385 54 L HA 0.526 4.866 4.340 0.000 0.000 0.273 54 L C -0.578 176.058 176.870 -0.391 0.000 0.990 54 L CA -0.534 54.070 54.840 -0.392 0.000 0.821 54 L CB 1.621 43.289 42.059 -0.652 0.000 1.279 54 L HN 0.582 nan 8.230 nan 0.000 0.412 55 E N 3.289 123.304 120.200 -0.308 0.000 2.280 55 E HA 0.399 4.749 4.350 0.000 0.000 0.264 55 E C 0.148 176.573 176.600 -0.292 0.000 1.064 55 E CA 0.040 56.285 56.400 -0.259 0.000 0.900 55 E CB 1.092 30.678 29.700 -0.191 0.000 1.123 55 E HN 0.642 nan 8.360 nan 0.000 0.418 56 I N 0.977 121.379 120.570 -0.281 0.000 2.628 56 I HA 0.080 4.250 4.170 0.000 0.000 0.255 56 I C 0.414 176.354 176.117 -0.295 0.000 1.119 56 I CA -0.024 61.027 61.300 -0.414 0.000 1.448 56 I CB 0.144 37.761 38.000 -0.639 0.000 1.133 56 I HN 0.469 nan 8.210 nan 0.000 0.438 57 I N 3.986 124.450 120.570 -0.178 0.000 2.406 57 I HA 0.158 4.328 4.170 0.000 0.000 0.293 57 I C -0.132 175.947 176.117 -0.063 0.000 1.101 57 I CA 0.690 61.941 61.300 -0.082 0.000 1.334 57 I CB -0.618 37.368 38.000 -0.024 0.000 1.421 57 I HN 0.085 nan 8.210 nan 0.000 0.513 58 L N 4.710 125.905 121.223 -0.046 0.000 2.301 58 L HA 0.390 4.730 4.340 0.000 0.000 0.264 58 L C 1.357 178.229 176.870 0.003 0.000 1.016 58 L CA -0.440 54.383 54.840 -0.029 0.000 0.821 58 L CB 2.168 44.201 42.059 -0.044 0.000 1.346 58 L HN 0.576 nan 8.230 nan 0.000 0.429 59 S N -1.493 114.215 115.700 0.014 0.000 2.470 59 S HA -0.060 4.410 4.470 0.000 0.000 0.225 59 S C 0.593 175.209 174.600 0.026 0.000 1.006 59 S CA 0.709 58.923 58.200 0.024 0.000 0.934 59 S CB -0.158 63.060 63.200 0.030 0.000 0.778 59 S HN 0.790 nan 8.310 nan 0.000 0.517 60 D N -0.146 120.269 120.400 0.024 0.000 2.623 60 D HA 0.506 5.146 4.640 0.000 0.000 0.252 60 D C 0.663 176.981 176.300 0.030 0.000 1.294 60 D CA 0.079 54.096 54.000 0.028 0.000 0.824 60 D CB 0.268 41.086 40.800 0.029 0.000 1.070 60 D HN 0.513 nan 8.370 nan 0.000 0.487 61 G N 0.387 109.206 108.800 0.031 0.000 2.368 61 G HA2 0.288 4.248 3.960 0.000 0.000 0.269 61 G HA3 0.288 4.248 3.960 0.000 0.000 0.269 61 G C -2.221 172.703 174.900 0.040 0.000 1.291 61 G CA -0.351 44.774 45.100 0.042 0.000 0.903 61 G HN 0.273 nan 8.290 nan 0.000 0.483 62 D N -0.654 119.779 120.400 0.054 0.000 2.756 62 D HA 0.466 5.106 4.640 0.000 0.000 0.226 62 D C 1.135 177.428 176.300 -0.013 0.000 1.186 62 D CA 0.062 54.082 54.000 0.033 0.000 0.845 62 D CB 1.414 42.320 40.800 0.177 0.000 1.610 62 D HN 0.978 nan 8.370 nan 0.000 0.465 63 G N 0.584 109.280 108.800 -0.172 0.000 2.469 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.220 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.220 63 G C 0.850 175.741 174.900 -0.014 0.000 1.136 63 G CA 0.502 45.474 45.100 -0.215 0.000 0.759 63 G HN 0.617 nan 8.290 nan 0.000 0.562 64 W N 1.040 122.466 121.300 0.211 0.000 2.355 64 W HA -0.056 4.604 4.660 -0.000 0.000 0.309 64 W C 2.719 179.309 176.519 0.119 0.000 1.206 64 W CA 1.617 59.090 57.345 0.213 0.000 1.284 64 W CB -1.374 28.171 29.460 0.141 0.000 1.145 64 W HN 0.175 nan 8.180 nan 0.000 0.502 65 T N 1.419 116.166 114.554 0.322 0.000 2.737 65 T HA -0.181 4.169 4.350 0.000 0.000 0.265 65 T C 1.901 176.667 174.700 0.110 0.000 1.038 65 T CA 1.337 63.549 62.100 0.186 0.000 1.144 65 T CB -0.773 68.185 68.868 0.151 0.000 0.866 65 T HN -0.081 nan 8.240 nan 0.000 0.434 66 L N 1.052 122.312 121.223 0.062 0.000 2.079 66 L HA -0.067 4.273 4.340 0.000 0.000 0.210 66 L C 2.630 179.487 176.870 -0.021 0.000 1.081 66 L CA 1.298 56.136 54.840 -0.004 0.000 0.752 66 L CB -1.093 40.928 42.059 -0.063 0.000 0.896 66 L HN 0.416 nan 8.230 nan 0.000 0.433 67 C N 0.002 119.305 119.300 0.003 0.000 2.418 67 C HA -0.223 4.237 4.460 0.000 0.000 0.280 67 C C 2.823 177.838 174.990 0.041 0.000 1.223 67 C CA 1.447 60.469 59.018 0.007 0.000 1.736 67 C CB -0.833 26.991 27.740 0.141 0.000 2.056 67 C HN 0.600 nan 8.230 nan 0.000 0.459 68 K N 0.365 120.818 120.400 0.089 0.000 2.089 68 K HA -0.260 4.060 4.320 0.000 0.000 0.210 68 K C 2.224 178.851 176.600 0.045 0.000 1.048 68 K CA 2.007 58.339 56.287 0.074 0.000 0.926 68 K CB -0.331 32.220 32.500 0.086 0.000 0.714 68 K HN 0.549 nan 8.250 nan 0.000 0.448 69 K N 1.084 121.507 120.400 0.038 0.000 1.991 69 K HA -0.128 4.192 4.320 0.000 0.000 0.212 69 K C 2.118 178.712 176.600 -0.011 0.000 1.049 69 K CA 1.492 57.796 56.287 0.027 0.000 0.932 69 K CB -0.115 32.401 32.500 0.026 0.000 0.717 69 K HN 0.062 nan 8.250 nan 0.000 0.441 70 I N 0.422 120.961 120.570 -0.052 0.000 2.226 70 I HA -0.273 3.897 4.170 0.000 0.000 0.245 70 I C 2.517 178.595 176.117 -0.064 0.000 1.100 70 I CA 0.962 62.200 61.300 -0.102 0.000 1.374 70 I CB -0.213 37.710 38.000 -0.129 0.000 1.057 70 I HN 0.144 nan 8.210 nan 0.000 0.413 71 R N 1.830 122.314 120.500 -0.027 0.000 2.096 71 R HA -0.183 4.157 4.340 0.000 0.000 0.235 71 R C 1.858 178.163 176.300 0.008 0.000 1.127 71 R CA 1.589 57.686 56.100 -0.005 0.000 0.968 71 R CB -0.904 29.409 30.300 0.021 0.000 0.861 71 R HN 0.408 nan 8.270 nan 0.000 0.440 72 N N -0.097 118.615 118.700 0.019 0.000 2.571 72 N HA -0.064 4.676 4.740 0.000 0.000 0.189 72 N C 0.314 175.852 175.510 0.046 0.000 1.154 72 N CA 0.791 53.863 53.050 0.036 0.000 0.907 72 N CB 0.416 38.931 38.487 0.048 0.000 0.977 72 N HN 0.187 nan 8.380 nan 0.000 0.449 73 V N -1.280 118.647 119.914 0.021 0.000 3.250 73 V HA 0.138 4.258 4.120 0.000 0.000 0.240 73 V C 0.823 176.922 176.094 0.009 0.000 1.275 73 V CA 0.615 62.933 62.300 0.031 0.000 1.206 73 V CB 0.945 32.733 31.823 -0.058 0.000 0.976 73 V HN 0.307 nan 8.190 nan 0.000 0.467 74 T N -0.667 113.876 114.554 -0.018 0.000 2.906 74 T HA 0.349 4.699 4.350 0.000 0.000 0.295 74 T C 0.892 175.588 174.700 -0.007 0.000 1.061 74 T CA 0.436 62.530 62.100 -0.010 0.000 1.000 74 T CB 1.945 70.802 68.868 -0.019 0.000 1.103 74 T HN 0.348 nan 8.240 nan 0.000 0.486 75 T N -0.011 114.543 114.554 -0.000 0.000 3.081 75 T HA 0.121 4.471 4.350 0.000 0.000 0.250 75 T C 1.448 176.143 174.700 -0.008 0.000 1.100 75 T CA 0.015 62.115 62.100 -0.001 0.000 1.038 75 T CB -1.027 67.843 68.868 0.003 0.000 0.962 75 T HN 0.749 nan 8.240 nan 0.000 0.516 76 C N 3.671 122.965 119.300 -0.009 0.000 2.550 76 C HA 0.205 4.665 4.460 0.000 0.000 0.406 76 C C -2.201 172.764 174.990 -0.042 0.000 1.366 76 C CA -1.528 57.481 59.018 -0.015 0.000 1.712 76 C CB -0.394 27.349 27.740 0.006 0.000 2.613 76 C HN 0.330 nan 8.230 nan 0.000 0.608 77 P HA 0.315 nan 4.420 nan 0.000 0.267 77 P C -0.642 176.569 177.300 -0.149 0.000 1.205 77 P CA 0.661 63.710 63.100 -0.085 0.000 0.765 77 P CB 0.203 31.850 31.700 -0.088 0.000 0.828 78 I N 3.327 123.817 120.570 -0.132 0.000 2.389 78 I HA 0.293 4.463 4.170 0.000 0.000 0.288 78 I C -0.555 175.467 176.117 -0.159 0.000 0.999 78 I CA -0.832 60.353 61.300 -0.191 0.000 1.129 78 I CB 1.923 39.835 38.000 -0.147 0.000 1.288 78 I HN -0.044 nan 8.210 nan 0.000 0.444 79 V N 7.027 126.759 119.914 -0.304 0.000 2.444 79 V HA 0.353 4.473 4.120 0.000 0.000 0.294 79 V C -0.392 175.628 176.094 -0.123 0.000 1.022 79 V CA -0.609 61.579 62.300 -0.187 0.000 0.850 79 V CB 1.304 32.903 31.823 -0.373 0.000 0.992 79 V HN 0.418 nan 8.190 nan 0.000 0.426 83 Y N 1.191 121.484 120.300 -0.011 0.000 2.519 83 Y HA 0.428 4.978 4.550 0.000 0.000 0.287 83 Y C 1.350 177.293 175.900 0.073 0.000 1.128 83 Y CA -0.020 58.096 58.100 0.027 0.000 1.282 83 Y CB 0.208 38.677 38.460 0.015 0.000 1.027 83 Y HN 0.424 nan 8.280 nan 0.000 0.551 84 I N 1.615 122.318 120.570 0.223 0.000 2.752 84 I HA -0.192 3.978 4.170 0.000 0.000 0.286 84 I C 0.830 177.117 176.117 0.284 0.000 1.180 84 I CA 1.134 62.578 61.300 0.239 0.000 1.404 84 I CB 0.168 38.324 38.000 0.260 0.000 1.389 84 I HN 0.330 nan 8.210 nan 0.000 0.549 85 N N 4.152 122.972 118.700 0.200 0.000 2.177 85 N HA 0.026 4.766 4.740 0.000 0.000 0.218 85 N C -0.256 175.293 175.510 0.065 0.000 1.182 85 N CA -0.237 52.902 53.050 0.147 0.000 0.882 85 N CB 0.549 39.107 38.487 0.118 0.000 1.052 85 N HN 0.513 nan 8.380 nan 0.000 0.519 86 E N 1.243 121.490 120.200 0.078 0.000 2.384 86 E HA -0.055 4.295 4.350 0.000 0.000 0.266 86 E C 0.255 176.831 176.600 -0.040 0.000 1.012 86 E CA 0.137 56.557 56.400 0.032 0.000 0.901 86 E CB 0.856 30.596 29.700 0.066 0.000 0.967 86 E HN 0.233 nan 8.360 nan 0.000 0.435 87 D N 2.015 122.380 120.400 -0.059 0.000 2.123 87 D HA -0.190 4.450 4.640 0.000 0.000 0.196 87 D C 1.648 177.881 176.300 -0.112 0.000 0.992 87 D CA 1.309 55.246 54.000 -0.104 0.000 0.833 87 D CB 0.202 40.957 40.800 -0.075 0.000 0.954 87 D HN 0.370 nan 8.370 nan 0.000 0.455 88 Q N 0.808 120.563 119.800 -0.074 0.000 2.135 88 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 88 Q C 2.064 178.013 176.000 -0.085 0.000 0.981 88 Q CA 1.476 57.228 55.803 -0.086 0.000 0.856 88 Q CB -0.530 28.161 28.738 -0.079 0.000 0.902 88 Q HN 0.084 nan 8.270 nan 0.000 0.425 89 S N -0.868 114.835 115.700 0.006 0.000 2.356 89 S HA -0.108 4.362 4.470 0.000 0.000 0.223 89 S C 1.843 176.508 174.600 0.109 0.000 1.032 89 S CA 1.325 59.666 58.200 0.234 0.000 1.005 89 S CB -0.347 63.113 63.200 0.433 0.000 0.867 89 S HN 0.502 nan 8.310 nan 0.000 0.449 90 I N 1.337 121.715 120.570 -0.320 0.000 2.264 90 I HA -0.206 3.964 4.170 0.000 0.000 0.248 90 I C 2.266 178.239 176.117 -0.239 0.000 1.111 90 I CA 1.062 61.993 61.300 -0.615 0.000 1.382 90 I CB -0.381 37.179 38.000 -0.734 0.000 1.060 90 I HN 0.319 nan 8.210 nan 0.000 0.418 91 L N 0.343 121.470 121.223 -0.160 0.000 1.994 91 L HA -0.241 4.099 4.340 0.000 0.000 0.208 91 L C 2.391 179.214 176.870 -0.078 0.000 1.071 91 L CA 1.497 56.272 54.840 -0.107 0.000 0.745 91 L CB -0.806 41.191 42.059 -0.103 0.000 0.892 91 L HN 0.292 nan 8.230 nan 0.000 0.431 92 N N 0.418 119.057 118.700 -0.101 0.000 2.061 92 N HA -0.212 4.528 4.740 0.000 0.000 0.193 92 N C 1.813 177.376 175.510 0.089 0.000 1.030 92 N CA 1.714 54.683 53.050 -0.134 0.000 0.856 92 N CB -0.617 37.541 38.487 -0.550 0.000 1.023 92 N HN 0.361 nan 8.380 nan 0.000 0.424 93 A N 1.091 124.023 122.820 0.186 0.000 1.865 93 A HA -0.109 4.211 4.320 0.000 0.000 0.217 93 A C 2.393 179.958 177.584 -0.032 0.000 1.191 93 A CA 1.263 53.236 52.037 -0.106 0.000 0.623 93 A CB -0.932 17.662 19.000 -0.676 0.000 0.826 93 A HN 0.248 nan 8.150 nan 0.000 0.444 94 L N -0.401 120.805 121.223 -0.028 0.000 2.056 94 L HA -0.176 4.164 4.340 0.000 0.000 0.207 94 L C 2.218 179.116 176.870 0.048 0.000 1.078 94 L CA 1.184 56.039 54.840 0.024 0.000 0.749 94 L CB -0.580 41.471 42.059 -0.012 0.000 0.901 94 L HN 0.387 nan 8.230 nan 0.000 0.433 95 N N -0.549 118.169 118.700 0.030 0.000 2.309 95 N HA -0.111 4.629 4.740 0.000 0.000 0.182 95 N C 1.888 177.435 175.510 0.063 0.000 1.018 95 N CA 1.154 54.221 53.050 0.029 0.000 0.876 95 N CB -0.090 38.395 38.487 -0.003 0.000 0.972 95 N HN 0.194 nan 8.380 nan 0.000 0.434 96 S N -0.736 115.033 115.700 0.115 0.000 2.481 96 S HA 0.105 4.575 4.470 0.000 0.000 0.231 96 S C 1.475 176.161 174.600 0.142 0.000 0.996 96 S CA 0.925 59.219 58.200 0.157 0.000 0.942 96 S CB 0.208 63.578 63.200 0.282 0.000 0.768 96 S HN 0.614 nan 8.310 nan 0.000 0.520 97 G N 0.423 109.304 108.800 0.135 0.000 2.198 97 G HA2 -0.024 3.936 3.960 0.000 0.000 0.156 97 G HA3 -0.024 3.936 3.960 0.000 0.000 0.156 97 G C 0.199 175.176 174.900 0.127 0.000 1.012 97 G CA -0.461 44.702 45.100 0.105 0.000 0.692 97 G HN 0.733 nan 8.290 nan 0.000 0.492 98 G N -0.540 108.390 108.800 0.218 0.000 2.572 98 G HA2 0.484 4.444 3.960 0.000 0.000 0.261 98 G HA3 0.484 4.444 3.960 0.000 0.000 0.261 98 G C 0.357 175.343 174.900 0.144 0.000 1.197 98 G CA 0.461 45.723 45.100 0.270 0.000 0.870 98 G HN 0.058 nan 8.290 nan 0.000 0.548 99 D N -1.223 119.242 120.400 0.109 0.000 2.525 99 D HA 0.074 4.714 4.640 0.000 0.000 0.248 99 D C -0.107 176.235 176.300 0.070 0.000 1.000 99 D CA 0.612 54.647 54.000 0.058 0.000 0.923 99 D CB 0.782 41.589 40.800 0.011 0.000 1.101 99 D HN 0.315 nan 8.370 nan 0.000 0.493 100 D N -1.296 119.163 120.400 0.098 0.000 2.552 100 D HA 0.244 4.884 4.640 0.000 0.000 0.239 100 D C -1.678 174.758 176.300 0.226 0.000 1.139 100 D CA -0.639 53.434 54.000 0.122 0.000 0.914 100 D CB 2.449 43.294 40.800 0.076 0.000 1.461 100 D HN -0.120 nan 8.370 nan 0.000 0.462 101 Y N 1.703 122.035 120.300 0.053 0.000 2.331 101 Y HA 0.446 4.996 4.550 -0.000 0.000 0.326 101 Y C -1.283 174.647 175.900 0.049 0.000 1.020 101 Y CA -0.716 57.421 58.100 0.061 0.000 1.136 101 Y CB 0.929 39.365 38.460 -0.039 0.000 1.157 101 Y HN 0.202 nan 8.280 nan 0.000 0.444 102 L N 7.386 128.670 121.223 0.102 0.000 2.307 102 L HA 0.496 4.836 4.340 0.000 0.000 0.284 102 L C -0.861 176.012 176.870 0.005 0.000 1.023 102 L CA -1.042 53.846 54.840 0.080 0.000 0.810 102 L CB 1.653 43.741 42.059 0.048 0.000 1.231 102 L HN 0.574 nan 8.230 nan 0.000 0.423 103 I N 3.755 124.364 120.570 0.065 0.000 2.325 103 I HA 0.141 4.311 4.170 0.000 0.000 0.291 103 I C 0.424 176.492 176.117 -0.082 0.000 1.019 103 I CA -0.044 61.270 61.300 0.025 0.000 1.302 103 I CB 0.883 38.946 38.000 0.105 0.000 1.401 103 I HN 0.547 nan 8.210 nan 0.000 0.485 104 K N 6.483 126.729 120.400 -0.256 0.000 2.090 104 K HA 0.619 4.939 4.320 0.000 0.000 0.249 104 K C -2.652 173.804 176.600 -0.239 0.000 0.995 104 K CA -1.868 54.200 56.287 -0.365 0.000 0.914 104 K CB 0.036 32.149 32.500 -0.644 0.000 1.057 104 K HN 0.127 nan 8.250 nan 0.000 0.462 105 P HA -0.082 nan 4.420 nan 0.000 0.258 105 P C -0.676 176.566 177.300 -0.098 0.000 1.172 105 P CA 0.326 63.399 63.100 -0.045 0.000 0.762 105 P CB 0.254 31.990 31.700 0.061 0.000 0.764 106 L N 3.392 124.524 121.223 -0.152 0.000 2.461 106 L HA 0.126 4.466 4.340 0.000 0.000 0.272 106 L C 1.263 178.049 176.870 -0.141 0.000 1.197 106 L CA 0.066 54.813 54.840 -0.155 0.000 0.836 106 L CB 0.242 42.174 42.059 -0.211 0.000 1.105 106 L HN 0.428 nan 8.230 nan 0.000 0.477 107 N N 3.089 121.712 118.700 -0.129 0.000 2.678 107 N HA 0.166 4.906 4.740 0.000 0.000 0.231 107 N C 0.837 176.223 175.510 -0.208 0.000 1.038 107 N CA -0.218 52.757 53.050 -0.127 0.000 0.932 107 N CB 0.898 39.344 38.487 -0.067 0.000 1.176 107 N HN 0.617 nan 8.380 nan 0.000 0.511 108 L N 1.248 122.258 121.223 -0.356 0.000 2.089 108 L HA -0.213 4.127 4.340 0.000 0.000 0.213 108 L C 1.882 178.407 176.870 -0.576 0.000 1.079 108 L CA 1.199 55.602 54.840 -0.727 0.000 0.758 108 L CB -0.137 41.183 42.059 -1.232 0.000 0.891 108 L HN 0.461 nan 8.230 nan 0.000 0.433 109 E N 0.177 120.237 120.200 -0.234 0.000 2.072 109 E HA -0.130 4.220 4.350 0.000 0.000 0.191 109 E C 2.273 178.913 176.600 0.066 0.000 0.985 109 E CA 1.159 57.581 56.400 0.037 0.000 0.801 109 E CB -0.120 29.620 29.700 0.067 0.000 0.750 109 E HN 0.528 nan 8.360 nan 0.000 0.452 110 I N 0.785 121.356 120.570 0.002 0.000 2.353 110 I HA -0.197 3.973 4.170 0.000 0.000 0.248 110 I C 2.560 178.697 176.117 0.034 0.000 1.119 110 I CA 0.399 61.710 61.300 0.018 0.000 1.417 110 I CB -0.109 37.893 38.000 0.003 0.000 1.078 110 I HN 0.073 nan 8.210 nan 0.000 0.421 111 L N -0.054 121.172 121.223 0.005 0.000 2.017 111 L HA -0.287 4.053 4.340 0.000 0.000 0.208 111 L C 2.717 179.689 176.870 0.169 0.000 1.073 111 L CA 1.680 56.550 54.840 0.050 0.000 0.745 111 L CB -0.500 41.509 42.059 -0.084 0.000 0.894 111 L HN 0.192 nan 8.230 nan 0.000 0.432 112 Y N 0.678 121.005 120.300 0.044 0.000 2.274 112 Y HA -0.200 4.351 4.550 0.000 0.000 0.290 112 Y C 2.278 178.260 175.900 0.136 0.000 1.145 112 Y CA 0.907 59.116 58.100 0.181 0.000 1.203 112 Y CB -0.638 38.068 38.460 0.409 0.000 0.984 112 Y HN 0.308 nan 8.280 nan 0.000 0.533 113 A N 0.448 123.271 122.820 0.006 0.000 1.855 113 A HA -0.145 4.175 4.320 0.000 0.000 0.215 113 A C 2.311 179.855 177.584 -0.065 0.000 1.191 113 A CA 1.650 53.634 52.037 -0.089 0.000 0.613 113 A CB -0.453 18.539 19.000 -0.013 0.000 0.829 113 A HN 0.276 nan 8.150 nan 0.000 0.442 114 K N -0.115 120.292 120.400 0.011 0.000 2.097 114 K HA -0.082 4.238 4.320 0.000 0.000 0.206 114 K C 2.005 178.623 176.600 0.029 0.000 1.049 114 K CA 1.339 57.644 56.287 0.029 0.000 0.933 114 K CB -0.767 31.775 32.500 0.070 0.000 0.717 114 K HN 0.367 nan 8.250 nan 0.000 0.442 115 V N 1.668 121.627 119.914 0.075 0.000 2.295 115 V HA -0.245 3.875 4.120 0.000 0.000 0.246 115 V C 2.311 178.397 176.094 -0.013 0.000 1.049 115 V CA 1.715 64.078 62.300 0.104 0.000 1.024 115 V CB -0.385 31.610 31.823 0.286 0.000 0.648 115 V HN 0.324 nan 8.190 nan 0.000 0.447 116 K N 0.110 120.412 120.400 -0.164 0.000 2.057 116 K HA -0.128 4.192 4.320 0.000 0.000 0.207 116 K C 2.305 178.850 176.600 -0.091 0.000 1.049 116 K CA 1.464 57.635 56.287 -0.192 0.000 0.931 116 K CB -0.408 31.890 32.500 -0.338 0.000 0.714 116 K HN 0.481 nan 8.250 nan 0.000 0.440 117 A N 1.266 124.044 122.820 -0.070 0.000 1.898 117 A HA -0.131 4.189 4.320 0.000 0.000 0.216 117 A C 2.076 179.646 177.584 -0.023 0.000 1.181 117 A CA 1.238 53.252 52.037 -0.039 0.000 0.620 117 A CB -0.484 18.500 19.000 -0.027 0.000 0.819 117 A HN 0.169 nan 8.150 nan 0.000 0.442 118 I N -0.549 120.011 120.570 -0.018 0.000 2.286 118 I HA -0.209 3.961 4.170 0.000 0.000 0.245 118 I C 2.344 178.455 176.117 -0.010 0.000 1.104 118 I CA 0.962 62.253 61.300 -0.015 0.000 1.397 118 I CB -0.267 37.719 38.000 -0.022 0.000 1.072 118 I HN 0.281 nan 8.210 nan 0.000 0.417 119 L N 0.069 121.290 121.223 -0.005 0.000 2.072 119 L HA -0.159 4.181 4.340 0.000 0.000 0.205 119 L C 2.746 179.615 176.870 -0.002 0.000 1.079 119 L CA 1.075 55.917 54.840 0.005 0.000 0.752 119 L CB -0.587 41.485 42.059 0.021 0.000 0.906 119 L HN 0.168 nan 8.230 nan 0.000 0.436 120 R N 0.440 120.932 120.500 -0.012 0.000 2.113 120 R HA -0.199 4.141 4.340 0.000 0.000 0.244 120 R C 1.662 177.957 176.300 -0.008 0.000 1.142 120 R CA 1.312 57.404 56.100 -0.013 0.000 0.953 120 R CB -0.081 30.205 30.300 -0.023 0.000 0.860 120 R HN 0.204 nan 8.270 nan 0.000 0.438 124 S N 0.000 115.700 115.700 0.001 0.000 2.498 124 S HA 0.000 4.470 4.470 0.000 0.000 0.327 124 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 124 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517