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_B 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 0.000 176.011 176.000 0.018 0.000 1.003 4 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 4 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 5 T N 3.691 118.267 114.554 0.036 0.000 2.834 5 T HA 0.231 4.581 4.350 0.000 0.000 0.298 5 T C -0.539 174.203 174.700 0.070 0.000 0.966 5 T CA 0.233 62.365 62.100 0.055 0.000 1.141 5 T CB 0.421 69.335 68.868 0.077 0.000 0.905 5 T HN 0.325 nan 8.240 nan 0.000 0.535 6 K N 4.355 124.803 120.400 0.080 0.000 2.450 6 K HA 0.552 4.872 4.320 0.000 0.000 0.257 6 K C -1.041 175.726 176.600 0.279 0.000 0.953 6 K CA -0.564 55.799 56.287 0.126 0.000 0.844 6 K CB 0.829 33.334 32.500 0.009 0.000 1.103 6 K HN 0.539 nan 8.250 nan 0.000 0.429 7 I N 4.603 125.357 120.570 0.305 0.000 2.530 7 I HA 0.316 4.486 4.170 0.000 0.000 0.297 7 I C -0.857 175.339 176.117 0.131 0.000 1.011 7 I CA -1.339 60.116 61.300 0.258 0.000 1.107 7 I CB 1.800 39.934 38.000 0.224 0.000 1.285 7 I HN 0.481 nan 8.210 nan 0.000 0.436 8 L N 7.426 128.479 121.223 -0.284 0.000 2.317 8 L HA 0.591 4.931 4.340 0.000 0.000 0.281 8 L C -0.939 175.802 176.870 -0.216 0.000 1.024 8 L CA -0.024 54.473 54.840 -0.572 0.000 0.810 8 L CB 1.272 42.505 42.059 -1.378 0.000 1.240 8 L HN 0.376 nan 8.230 nan 0.000 0.427 9 I N 6.610 127.091 120.570 -0.148 0.000 2.390 9 I HA 0.343 4.513 4.170 0.000 0.000 0.283 9 I C -0.708 175.336 176.117 -0.123 0.000 1.016 9 I CA -0.317 60.947 61.300 -0.060 0.000 1.151 9 I CB 1.155 39.130 38.000 -0.041 0.000 1.293 9 I HN 0.498 nan 8.210 nan 0.000 0.458 10 I N 5.772 126.272 120.570 -0.116 0.000 2.297 10 I HA 0.383 4.553 4.170 0.000 0.000 0.291 10 I C -0.644 175.430 176.117 -0.072 0.000 1.033 10 I CA 0.056 61.281 61.300 -0.124 0.000 1.253 10 I CB 0.753 38.662 38.000 -0.152 0.000 1.396 10 I HN 0.485 nan 8.210 nan 0.000 0.476 11 D N 3.908 124.298 120.400 -0.016 0.000 2.812 11 D HA 0.192 4.833 4.640 0.000 0.000 0.210 11 D C 0.654 177.024 176.300 0.117 0.000 1.260 11 D CA -0.400 53.613 54.000 0.022 0.000 0.817 11 D CB 1.873 42.674 40.800 0.002 0.000 1.694 11 D HN 0.490 nan 8.370 nan 0.000 0.530 12 G N 2.070 110.914 108.800 0.072 0.000 2.443 12 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 12 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 12 G C 0.630 175.541 174.900 0.017 0.000 1.131 12 G CA 0.307 45.446 45.100 0.065 0.000 0.775 12 G HN 0.472 nan 8.290 nan 0.000 0.547 13 D N 0.312 120.727 120.400 0.026 0.000 2.338 13 D HA 0.147 4.788 4.640 0.000 0.000 0.255 13 D C 1.277 177.587 176.300 0.017 0.000 1.237 13 D CA -0.048 53.955 54.000 0.005 0.000 0.883 13 D CB 0.781 41.596 40.800 0.025 0.000 1.087 13 D HN 0.173 nan 8.370 nan 0.000 0.485 14 K N 2.492 122.869 120.400 -0.039 0.000 2.228 14 K HA -0.066 4.254 4.320 0.000 0.000 0.202 14 K C 1.067 177.674 176.600 0.012 0.000 1.051 14 K CA 0.470 56.750 56.287 -0.013 0.000 0.960 14 K CB 0.414 32.822 32.500 -0.154 0.000 0.743 14 K HN 0.399 nan 8.250 nan 0.000 0.458 15 D N 1.065 121.460 120.400 -0.008 0.000 2.084 15 D HA -0.195 4.445 4.640 0.000 0.000 0.194 15 D C 1.635 177.935 176.300 -0.000 0.000 0.990 15 D CA 1.022 55.020 54.000 -0.004 0.000 0.826 15 D CB -0.371 40.426 40.800 -0.006 0.000 0.971 15 D HN 0.219 nan 8.370 nan 0.000 0.453 16 N N 0.500 119.199 118.700 -0.001 0.000 2.120 16 N HA -0.135 4.605 4.740 0.000 0.000 0.188 16 N C 1.910 177.405 175.510 -0.025 0.000 1.024 16 N CA 0.972 54.008 53.050 -0.023 0.000 0.852 16 N CB -0.092 38.380 38.487 -0.024 0.000 1.003 16 N HN 0.125 nan 8.380 nan 0.000 0.424 17 C N 0.642 119.952 119.300 0.017 0.000 2.413 17 C HA -0.091 4.369 4.460 0.000 0.000 0.276 17 C C 2.832 177.837 174.990 0.024 0.000 1.248 17 C CA 0.687 59.726 59.018 0.035 0.000 1.742 17 C CB -1.086 26.746 27.740 0.152 0.000 2.017 17 C HN 0.544 nan 8.230 nan 0.000 0.481 18 Q N 0.976 120.798 119.800 0.036 0.000 2.049 18 Q HA -0.107 4.233 4.340 0.000 0.000 0.198 18 Q C 2.251 178.258 176.000 0.011 0.000 0.971 18 Q CA 1.541 57.361 55.803 0.028 0.000 0.833 18 Q CB -0.392 28.363 28.738 0.029 0.000 0.896 18 Q HN 0.620 nan 8.270 nan 0.000 0.434 19 K N -0.242 120.157 120.400 -0.002 0.000 2.020 19 K HA -0.177 4.143 4.320 0.000 0.000 0.212 19 K C 2.020 178.620 176.600 -0.001 0.000 1.050 19 K CA 1.413 57.696 56.287 -0.007 0.000 0.929 19 K CB -0.371 32.110 32.500 -0.033 0.000 0.714 19 K HN 0.289 nan 8.250 nan 0.000 0.443 20 L N 1.032 122.229 121.223 -0.045 0.000 2.056 20 L HA -0.202 4.138 4.340 0.000 0.000 0.207 20 L C 2.693 179.576 176.870 0.021 0.000 1.078 20 L CA 1.503 56.307 54.840 -0.060 0.000 0.749 20 L CB -0.360 41.586 42.059 -0.188 0.000 0.901 20 L HN 0.305 nan 8.230 nan 0.000 0.433 21 K N -0.316 120.086 120.400 0.004 0.000 2.063 21 K HA -0.184 4.137 4.320 0.000 0.000 0.208 21 K C 1.842 178.455 176.600 0.021 0.000 1.048 21 K CA 1.587 57.884 56.287 0.017 0.000 0.928 21 K CB -0.281 32.227 32.500 0.013 0.000 0.713 21 K HN 0.412 nan 8.250 nan 0.000 0.442 22 G N 0.585 109.403 108.800 0.030 0.000 2.404 22 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 22 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 22 G C 1.323 176.228 174.900 0.008 0.000 1.174 22 G CA 0.588 45.698 45.100 0.017 0.000 0.780 22 G HN 0.406 nan 8.290 nan 0.000 0.537 23 F N 1.292 121.190 119.950 -0.086 0.000 2.075 23 F HA 0.017 4.544 4.527 0.000 0.000 0.297 23 F C 2.377 178.090 175.800 -0.146 0.000 1.113 23 F CA 1.388 59.320 58.000 -0.114 0.000 1.218 23 F CB -0.225 38.704 39.000 -0.118 0.000 0.984 23 F HN 0.016 nan 8.300 nan 0.000 0.472 24 L N -0.177 121.027 121.223 -0.031 0.000 2.376 24 L HA -0.122 4.218 4.340 0.000 0.000 0.219 24 L C 2.256 179.038 176.870 -0.146 0.000 1.133 24 L CA 1.144 55.914 54.840 -0.116 0.000 0.816 24 L CB -0.667 41.456 42.059 0.108 0.000 0.933 24 L HN 0.271 nan 8.230 nan 0.000 0.449 25 E N 0.649 120.783 120.200 -0.110 0.000 2.107 25 E HA -0.230 4.120 4.350 0.000 0.000 0.191 25 E C 1.837 178.359 176.600 -0.131 0.000 0.982 25 E CA 1.018 57.369 56.400 -0.082 0.000 0.809 25 E CB 0.251 29.924 29.700 -0.044 0.000 0.756 25 E HN 0.509 nan 8.360 nan 0.000 0.459 26 E N 0.390 120.469 120.200 -0.201 0.000 2.478 26 E HA -0.122 4.228 4.350 0.000 0.000 0.198 26 E C 1.086 177.528 176.600 -0.262 0.000 1.046 26 E CA 0.804 57.078 56.400 -0.210 0.000 0.870 26 E CB 0.162 29.727 29.700 -0.224 0.000 0.818 26 E HN -0.054 nan 8.360 nan 0.000 0.527 27 K N 0.202 120.400 120.400 -0.336 0.000 2.404 27 K HA 0.198 4.518 4.320 0.000 0.000 0.194 27 K C 0.929 177.455 176.600 -0.123 0.000 1.023 27 K CA 0.559 56.649 56.287 -0.329 0.000 1.094 27 K CB 0.581 32.723 32.500 -0.597 0.000 0.841 27 K HN 0.341 nan 8.250 nan 0.000 0.523 28 G N 1.919 110.661 108.800 -0.097 0.000 2.132 28 G HA2 -0.231 3.729 3.960 0.000 0.000 0.228 28 G HA3 -0.231 3.729 3.960 0.000 0.000 0.228 28 G C 0.020 174.919 174.900 -0.002 0.000 1.000 28 G CA -0.208 44.870 45.100 -0.036 0.000 0.693 28 G HN 0.265 nan 8.290 nan 0.000 0.515 29 I N 0.933 121.502 120.570 -0.001 0.000 2.392 29 I HA 0.462 4.632 4.170 0.000 0.000 0.295 29 I C 0.740 176.881 176.117 0.041 0.000 0.985 29 I CA -0.637 60.689 61.300 0.043 0.000 1.221 29 I CB 1.887 39.938 38.000 0.085 0.000 1.366 29 I HN 0.135 nan 8.210 nan 0.000 0.467 30 S N 6.813 122.547 115.700 0.055 0.000 2.465 30 S HA 0.559 5.029 4.470 0.000 0.000 0.279 30 S C -0.480 174.178 174.600 0.097 0.000 1.201 30 S CA -0.438 57.795 58.200 0.056 0.000 1.053 30 S CB 0.000 63.224 63.200 0.040 0.000 0.953 30 S HN 0.374 nan 8.310 nan 0.000 0.488 31 I N 4.011 124.632 120.570 0.084 0.000 2.474 31 I HA 0.459 4.629 4.170 0.000 0.000 0.294 31 I C -0.676 175.496 176.117 0.092 0.000 1.005 31 I CA -0.878 60.483 61.300 0.100 0.000 1.113 31 I CB 2.041 40.078 38.000 0.062 0.000 1.289 31 I HN 0.456 nan 8.210 nan 0.000 0.436 32 D N 6.001 126.469 120.400 0.113 0.000 2.350 32 D HA 0.645 5.286 4.640 0.000 0.000 0.245 32 D C -0.693 175.563 176.300 -0.073 0.000 1.036 32 D CA -0.251 53.791 54.000 0.069 0.000 0.848 32 D CB 2.476 43.425 40.800 0.248 0.000 1.307 32 D HN 0.232 nan 8.370 nan 0.000 0.469 33 L N 0.558 121.695 121.223 -0.145 0.000 2.330 33 L HA 0.878 5.218 4.340 0.000 0.000 0.271 33 L C -0.282 176.344 176.870 -0.408 0.000 1.013 33 L CA -1.124 53.541 54.840 -0.291 0.000 0.816 33 L CB 1.834 43.667 42.059 -0.375 0.000 1.287 33 L HN 0.368 nan 8.230 nan 0.000 0.435 34 A N 0.824 123.370 122.820 -0.456 0.000 2.408 34 A HA 0.541 4.861 4.320 0.000 0.000 0.295 34 A C -0.908 176.470 177.584 -0.343 0.000 1.040 34 A CA -0.424 51.383 52.037 -0.384 0.000 0.707 34 A CB 0.750 19.610 19.000 -0.233 0.000 1.235 34 A HN 0.753 nan 8.150 nan 0.000 0.418 35 Y N 1.429 121.699 120.300 -0.050 0.000 2.462 35 Y HA 0.126 4.676 4.550 0.000 0.000 0.261 35 Y C 0.850 176.721 175.900 -0.048 0.000 1.146 35 Y CA 0.509 58.582 58.100 -0.045 0.000 1.283 35 Y CB 0.408 38.848 38.460 -0.034 0.000 1.090 35 Y HN 0.904 nan 8.280 nan 0.000 0.526 36 N N -3.868 114.867 118.700 0.057 0.000 3.020 36 N HA 0.126 4.866 4.740 0.000 0.000 0.248 36 N C -0.276 175.214 175.510 -0.033 0.000 1.480 36 N CA -0.638 52.422 53.050 0.016 0.000 0.874 36 N CB 0.252 38.758 38.487 0.031 0.000 1.433 36 N HN -0.168 nan 8.380 nan 0.000 0.530 37 C N -0.334 118.946 119.300 -0.034 0.000 2.385 37 C HA -0.137 4.323 4.460 0.000 0.000 0.275 37 C C 2.382 177.328 174.990 -0.074 0.000 1.207 37 C CA 1.408 60.395 59.018 -0.053 0.000 1.760 37 C CB -1.213 26.509 27.740 -0.030 0.000 2.051 37 C HN 0.859 nan 8.230 nan 0.000 0.467 38 E N 0.421 120.588 120.200 -0.055 0.000 2.031 38 E HA -0.214 4.136 4.350 0.000 0.000 0.193 38 E C 2.176 178.718 176.600 -0.098 0.000 0.994 38 E CA 1.285 57.642 56.400 -0.071 0.000 0.800 38 E CB -0.167 29.511 29.700 -0.037 0.000 0.752 38 E HN 0.626 nan 8.360 nan 0.000 0.447 39 E N -0.033 120.124 120.200 -0.072 0.000 2.070 39 E HA -0.266 4.085 4.350 0.000 0.000 0.197 39 E C 2.009 178.529 176.600 -0.135 0.000 1.004 39 E CA 0.973 57.319 56.400 -0.089 0.000 0.805 39 E CB -0.170 29.484 29.700 -0.077 0.000 0.744 39 E HN 0.296 nan 8.360 nan 0.000 0.451 40 A N 1.419 124.152 122.820 -0.145 0.000 1.865 40 A HA -0.209 4.112 4.320 0.000 0.000 0.217 40 A C 2.190 179.646 177.584 -0.213 0.000 1.191 40 A CA 1.447 53.381 52.037 -0.172 0.000 0.623 40 A CB -0.789 18.116 19.000 -0.159 0.000 0.826 40 A HN 0.186 nan 8.150 nan 0.000 0.444 41 I N -0.123 120.293 120.570 -0.256 0.000 2.423 41 I HA -0.224 3.946 4.170 0.000 0.000 0.254 41 I C 2.508 178.169 176.117 -0.760 0.000 1.151 41 I CA 0.997 62.025 61.300 -0.453 0.000 1.421 41 I CB -0.588 37.179 38.000 -0.388 0.000 1.079 41 I HN 0.426 nan 8.210 nan 0.000 0.431 42 G N 0.875 109.416 108.800 -0.430 0.000 2.403 42 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 42 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 42 G C 1.731 176.543 174.900 -0.147 0.000 1.154 42 G CA 0.227 45.137 45.100 -0.316 0.000 0.784 42 G HN 0.326 nan 8.290 nan 0.000 0.538 43 K N -0.008 120.341 120.400 -0.084 0.000 2.365 43 K HA 0.190 4.510 4.320 0.000 0.000 0.197 43 K C 1.862 178.596 176.600 0.222 0.000 1.042 43 K CA -0.055 56.282 56.287 0.083 0.000 0.987 43 K CB 0.124 32.682 32.500 0.096 0.000 0.779 43 K HN 0.203 nan 8.250 nan 0.000 0.484 44 I N 0.580 121.213 120.570 0.105 0.000 3.176 44 I HA -0.125 4.045 4.170 0.000 0.000 0.275 44 I C 1.453 177.844 176.117 0.457 0.000 1.298 44 I CA 1.373 62.823 61.300 0.250 0.000 1.445 44 I CB -0.854 37.209 38.000 0.104 0.000 1.075 44 I HN 0.135 nan 8.210 nan 0.000 0.482 45 F N -0.051 119.942 119.950 0.071 0.000 2.453 45 F HA -0.008 4.519 4.527 0.000 0.000 0.284 45 F C 2.459 178.269 175.800 0.017 0.000 1.065 45 F CA 0.018 58.039 58.000 0.034 0.000 1.411 45 F CB -0.013 39.002 39.000 0.025 0.000 1.131 45 F HN -0.116 nan 8.300 nan 0.000 0.582 46 S N -0.112 115.724 115.700 0.227 0.000 2.423 46 S HA -0.028 4.442 4.470 0.000 0.000 0.231 46 S C 0.402 175.014 174.600 0.020 0.000 1.014 46 S CA 0.687 58.950 58.200 0.104 0.000 0.965 46 S CB -0.285 62.965 63.200 0.083 0.000 0.785 46 S HN 0.281 nan 8.310 nan 0.000 0.495 47 N N 0.167 118.860 118.700 -0.013 0.000 2.831 47 N HA 0.365 5.105 4.740 0.000 0.000 0.276 47 N C -1.325 174.027 175.510 -0.263 0.000 1.416 47 N CA -0.640 52.262 53.050 -0.247 0.000 0.799 47 N CB 1.308 39.429 38.487 -0.609 0.000 1.554 47 N HN -0.065 nan 8.380 nan 0.000 0.541 48 K N 1.214 121.380 120.400 -0.390 0.000 2.604 48 K HA 0.346 4.666 4.320 0.000 0.000 0.247 48 K C -1.264 175.162 176.600 -0.289 0.000 0.956 48 K CA -0.335 55.829 56.287 -0.206 0.000 0.896 48 K CB 0.971 33.414 32.500 -0.095 0.000 1.131 48 K HN 0.433 nan 8.250 nan 0.000 0.440 49 Y N 0.695 121.000 120.300 0.007 0.000 2.354 49 Y HA 0.095 4.645 4.550 0.000 0.000 0.322 49 Y C 1.428 177.324 175.900 -0.007 0.000 1.253 49 Y CA -0.346 57.754 58.100 0.000 0.000 1.272 49 Y CB 0.827 39.283 38.460 -0.007 0.000 1.255 49 Y HN 0.525 nan 8.280 nan 0.000 0.500 50 D N 0.324 120.819 120.400 0.159 0.000 2.240 50 D HA 0.057 4.697 4.640 0.000 0.000 0.206 50 D C -0.399 175.927 176.300 0.044 0.000 0.963 50 D CA 1.069 55.115 54.000 0.077 0.000 0.863 50 D CB 0.582 41.420 40.800 0.063 0.000 0.973 50 D HN 0.212 nan 8.370 nan 0.000 0.501 51 L N 0.339 121.589 121.223 0.045 0.000 2.466 51 L HA 0.446 4.787 4.340 0.000 0.000 0.258 51 L C -1.880 174.902 176.870 -0.147 0.000 0.973 51 L CA -0.639 54.149 54.840 -0.086 0.000 0.826 51 L CB 2.507 44.486 42.059 -0.134 0.000 1.372 51 L HN -0.229 nan 8.230 nan 0.000 0.409 52 I N 4.041 124.443 120.570 -0.281 0.000 2.447 52 I HA 0.360 4.531 4.170 0.000 0.000 0.287 52 I C -1.189 174.683 176.117 -0.408 0.000 1.023 52 I CA -0.295 60.827 61.300 -0.298 0.000 1.083 52 I CB 1.573 39.427 38.000 -0.243 0.000 1.245 52 I HN 0.417 nan 8.210 nan 0.000 0.434 53 F N 6.747 126.592 119.950 -0.175 0.000 2.411 53 F HA 0.470 4.997 4.527 0.000 0.000 0.350 53 F C -0.129 175.522 175.800 -0.248 0.000 1.114 53 F CA -0.526 57.365 58.000 -0.182 0.000 1.135 53 F CB 1.336 40.258 39.000 -0.130 0.000 1.120 53 F HN 0.256 nan 8.300 nan 0.000 0.495 54 L N 3.591 124.698 121.223 -0.192 0.000 2.365 54 L HA 0.565 4.905 4.340 0.000 0.000 0.273 54 L C -0.600 176.098 176.870 -0.286 0.000 1.000 54 L CA -0.571 54.075 54.840 -0.323 0.000 0.819 54 L CB 1.669 43.369 42.059 -0.597 0.000 1.284 54 L HN 0.571 nan 8.230 nan 0.000 0.418 55 E N 2.962 123.044 120.200 -0.197 0.000 2.250 55 E HA 0.410 4.760 4.350 0.000 0.000 0.265 55 E C 0.248 176.751 176.600 -0.162 0.000 1.033 55 E CA -0.037 56.276 56.400 -0.144 0.000 0.888 55 E CB 1.071 30.716 29.700 -0.091 0.000 1.151 55 E HN 0.639 nan 8.360 nan 0.000 0.412 56 I N 0.933 121.398 120.570 -0.176 0.000 2.429 56 I HA 0.067 4.237 4.170 0.000 0.000 0.247 56 I C 0.351 176.321 176.117 -0.246 0.000 1.099 56 I CA 0.141 61.247 61.300 -0.323 0.000 1.422 56 I CB 0.095 37.780 38.000 -0.524 0.000 1.112 56 I HN 0.449 nan 8.210 nan 0.000 0.430 57 I N 2.117 122.602 120.570 -0.141 0.000 2.325 57 I HA 0.243 4.414 4.170 0.000 0.000 0.291 57 I C -0.501 175.590 176.117 -0.044 0.000 1.019 57 I CA 0.430 61.687 61.300 -0.071 0.000 1.302 57 I CB 0.717 38.699 38.000 -0.030 0.000 1.401 57 I HN -0.021 nan 8.210 nan 0.000 0.485 58 L N 4.305 125.511 121.223 -0.028 0.000 2.393 58 L HA 0.382 4.722 4.340 0.000 0.000 0.260 58 L C 1.068 177.938 176.870 -0.000 0.000 1.002 58 L CA -0.534 54.298 54.840 -0.014 0.000 0.818 58 L CB 2.289 44.335 42.059 -0.022 0.000 1.369 58 L HN 0.651 nan 8.230 nan 0.000 0.412 59 S N -1.852 113.851 115.700 0.004 0.000 2.507 59 S HA -0.106 4.364 4.470 0.000 0.000 0.235 59 S C 0.864 175.470 174.600 0.009 0.000 0.988 59 S CA 1.040 59.244 58.200 0.006 0.000 0.944 59 S CB -0.062 63.141 63.200 0.004 0.000 0.762 59 S HN 0.720 nan 8.310 nan 0.000 0.526 60 D N 1.069 121.474 120.400 0.008 0.000 2.355 60 D HA 0.392 5.032 4.640 0.000 0.000 0.206 60 D C 0.928 177.237 176.300 0.014 0.000 1.010 60 D CA 1.072 55.077 54.000 0.008 0.000 0.875 60 D CB 0.980 41.781 40.800 0.000 0.000 0.966 60 D HN 0.592 nan 8.370 nan 0.000 0.512 61 G N 0.248 109.059 108.800 0.018 0.000 2.345 61 G HA2 0.102 4.062 3.960 0.000 0.000 0.285 61 G HA3 0.102 4.062 3.960 0.000 0.000 0.285 61 G C -1.745 173.176 174.900 0.036 0.000 1.297 61 G CA -0.385 44.736 45.100 0.036 0.000 0.875 61 G HN 0.076 nan 8.290 nan 0.000 0.506 62 D N 0.019 120.462 120.400 0.072 0.000 2.193 62 D HA 0.453 5.093 4.640 0.000 0.000 0.249 62 D C 1.338 177.663 176.300 0.042 0.000 1.034 62 D CA 0.134 54.173 54.000 0.064 0.000 0.902 62 D CB 1.680 42.609 40.800 0.215 0.000 1.182 62 D HN 0.796 nan 8.370 nan 0.000 0.436 63 G N 0.727 109.480 108.800 -0.078 0.000 2.448 63 G HA2 -0.240 3.721 3.960 0.000 0.000 0.219 63 G HA3 -0.240 3.721 3.960 0.000 0.000 0.219 63 G C 0.907 175.878 174.900 0.117 0.000 1.127 63 G CA 0.006 45.069 45.100 -0.061 0.000 0.766 63 G HN 0.610 nan 8.290 nan 0.000 0.552 64 W N 1.144 122.570 121.300 0.211 0.000 2.374 64 W HA -0.035 4.625 4.660 0.000 0.000 0.288 64 W C 2.452 179.048 176.519 0.127 0.000 1.218 64 W CA 1.524 58.987 57.345 0.196 0.000 1.245 64 W CB -1.072 28.459 29.460 0.119 0.000 1.126 64 W HN 0.175 nan 8.180 nan 0.000 0.545 65 T N 0.821 115.562 114.554 0.312 0.000 2.894 65 T HA -0.111 4.239 4.350 0.000 0.000 0.258 65 T C 1.833 176.609 174.700 0.126 0.000 1.043 65 T CA 0.662 62.876 62.100 0.189 0.000 1.141 65 T CB -0.541 68.416 68.868 0.148 0.000 0.873 65 T HN -0.088 nan 8.240 nan 0.000 0.449 66 L N 1.066 122.344 121.223 0.091 0.000 2.353 66 L HA 0.016 4.356 4.340 0.000 0.000 0.220 66 L C 2.366 179.252 176.870 0.027 0.000 1.133 66 L CA 1.079 55.936 54.840 0.029 0.000 0.798 66 L CB -0.902 41.143 42.059 -0.023 0.000 0.922 66 L HN 0.376 nan 8.230 nan 0.000 0.445 67 C N -0.525 118.824 119.300 0.082 0.000 2.518 67 C HA -0.077 4.383 4.460 0.000 0.000 0.279 67 C C 2.730 177.780 174.990 0.101 0.000 1.279 67 C CA 0.601 59.672 59.018 0.089 0.000 1.703 67 C CB -0.623 27.253 27.740 0.226 0.000 2.072 67 C HN 0.551 nan 8.230 nan 0.000 0.487 68 K N 0.587 121.065 120.400 0.128 0.000 2.103 68 K HA -0.208 4.112 4.320 0.000 0.000 0.207 68 K C 2.078 178.725 176.600 0.079 0.000 1.048 68 K CA 1.578 57.927 56.287 0.103 0.000 0.930 68 K CB -0.218 32.344 32.500 0.104 0.000 0.716 68 K HN 0.448 nan 8.250 nan 0.000 0.444 69 K N 1.256 121.701 120.400 0.075 0.000 1.984 69 K HA -0.036 4.284 4.320 0.000 0.000 0.209 69 K C 2.036 178.678 176.600 0.069 0.000 1.046 69 K CA 1.101 57.428 56.287 0.067 0.000 0.934 69 K CB -0.124 32.408 32.500 0.054 0.000 0.717 69 K HN 0.011 nan 8.250 nan 0.000 0.438 70 I N 0.967 121.569 120.570 0.052 0.000 2.248 70 I HA -0.306 3.864 4.170 0.000 0.000 0.248 70 I C 1.907 178.063 176.117 0.065 0.000 1.107 70 I CA 1.008 62.340 61.300 0.054 0.000 1.373 70 I CB -0.155 37.851 38.000 0.010 0.000 1.055 70 I HN 0.142 nan 8.210 nan 0.000 0.418 71 R N 0.791 121.326 120.500 0.059 0.000 2.377 71 R HA -0.071 4.269 4.340 0.000 0.000 0.207 71 R C 1.298 177.631 176.300 0.056 0.000 1.075 71 R CA 0.671 56.804 56.100 0.056 0.000 1.035 71 R CB -1.038 29.297 30.300 0.060 0.000 0.857 71 R HN 0.604 nan 8.270 nan 0.000 0.475 72 N N -0.807 117.932 118.700 0.066 0.000 2.409 72 N HA -0.040 4.700 4.740 0.000 0.000 0.174 72 N C 1.272 176.818 175.510 0.061 0.000 1.037 72 N CA 0.157 53.243 53.050 0.060 0.000 0.898 72 N CB 0.515 39.043 38.487 0.068 0.000 1.010 72 N HN -0.085 nan 8.380 nan 0.000 0.445 73 V N -0.145 119.820 119.914 0.086 0.000 2.523 73 V HA 0.006 4.127 4.120 0.000 0.000 0.226 73 V C 1.198 177.331 176.094 0.065 0.000 1.107 73 V CA 0.923 63.275 62.300 0.087 0.000 1.121 73 V CB -0.186 31.744 31.823 0.180 0.000 0.753 73 V HN 0.151 nan 8.190 nan 0.000 0.497 74 T N 0.017 114.618 114.554 0.078 0.000 2.927 74 T HA 0.329 4.679 4.350 0.000 0.000 0.281 74 T C 0.754 175.481 174.700 0.045 0.000 0.998 74 T CA 0.306 62.442 62.100 0.060 0.000 1.019 74 T CB 1.453 70.368 68.868 0.078 0.000 1.061 74 T HN 0.632 nan 8.240 nan 0.000 0.518 75 T N -0.188 114.387 114.554 0.035 0.000 3.085 75 T HA 0.175 4.525 4.350 0.000 0.000 0.264 75 T C 1.123 175.835 174.700 0.020 0.000 1.019 75 T CA -0.378 61.738 62.100 0.027 0.000 0.910 75 T CB -1.174 67.707 68.868 0.022 0.000 1.059 75 T HN 0.698 nan 8.240 nan 0.000 0.542 76 C N 3.854 123.169 119.300 0.025 0.000 2.465 76 C HA 0.198 4.658 4.460 0.000 0.000 0.402 76 C C -2.119 172.863 174.990 -0.013 0.000 1.448 76 C CA -1.401 57.628 59.018 0.017 0.000 1.589 76 C CB -0.466 27.300 27.740 0.044 0.000 2.535 76 C HN 0.356 nan 8.230 nan 0.000 0.600 77 P HA 0.177 nan 4.420 nan 0.000 0.260 77 P C -0.556 176.670 177.300 -0.122 0.000 1.185 77 P CA 0.943 64.006 63.100 -0.062 0.000 0.763 77 P CB 0.033 31.691 31.700 -0.070 0.000 0.776 78 I N 3.818 124.325 120.570 -0.106 0.000 2.362 78 I HA 0.286 4.456 4.170 0.000 0.000 0.289 78 I C -0.318 175.710 176.117 -0.148 0.000 0.994 78 I CA -0.878 60.319 61.300 -0.172 0.000 1.158 78 I CB 1.827 39.744 38.000 -0.138 0.000 1.315 78 I HN -0.029 nan 8.210 nan 0.000 0.451 79 V N 6.950 126.695 119.914 -0.282 0.000 2.409 79 V HA 0.352 4.472 4.120 0.000 0.000 0.291 79 V C -0.375 175.667 176.094 -0.086 0.000 1.020 79 V CA -0.627 61.588 62.300 -0.142 0.000 0.848 79 V CB 1.415 33.069 31.823 -0.282 0.000 0.990 79 V HN 0.419 nan 8.190 nan 0.000 0.430 83 Y N 1.738 122.027 120.300 -0.017 0.000 2.395 83 Y HA 0.404 4.954 4.550 0.000 0.000 0.293 83 Y C 1.436 177.372 175.900 0.060 0.000 1.123 83 Y CA 0.297 58.407 58.100 0.017 0.000 1.227 83 Y CB 0.101 38.564 38.460 0.006 0.000 1.012 83 Y HN 0.481 nan 8.280 nan 0.000 0.552 84 I N 1.855 122.555 120.570 0.217 0.000 2.769 84 I HA -0.201 3.970 4.170 0.000 0.000 0.285 84 I C 0.604 176.877 176.117 0.260 0.000 1.173 84 I CA 1.172 62.600 61.300 0.215 0.000 1.389 84 I CB -0.098 38.029 38.000 0.212 0.000 1.404 84 I HN 0.291 nan 8.210 nan 0.000 0.544 85 N N 4.856 123.669 118.700 0.188 0.000 2.538 85 N HA 0.131 4.871 4.740 0.000 0.000 0.291 85 N C -0.468 175.087 175.510 0.075 0.000 1.323 85 N CA -0.310 52.828 53.050 0.148 0.000 0.934 85 N CB 0.393 38.950 38.487 0.117 0.000 1.255 85 N HN 0.510 nan 8.380 nan 0.000 0.509 86 E N 0.320 120.566 120.200 0.078 0.000 2.216 86 E HA 0.113 4.463 4.350 0.000 0.000 0.279 86 E C 0.350 176.929 176.600 -0.034 0.000 0.997 86 E CA -0.458 55.963 56.400 0.035 0.000 0.817 86 E CB 1.149 30.892 29.700 0.071 0.000 1.096 86 E HN 0.131 nan 8.360 nan 0.000 0.393 87 D N 1.965 122.334 120.400 -0.053 0.000 2.126 87 D HA -0.213 4.427 4.640 0.000 0.000 0.190 87 D C 1.425 177.662 176.300 -0.105 0.000 1.001 87 D CA 1.229 55.173 54.000 -0.093 0.000 0.841 87 D CB 0.207 40.968 40.800 -0.066 0.000 0.949 87 D HN 0.393 nan 8.370 nan 0.000 0.446 88 Q N 0.223 119.981 119.800 -0.071 0.000 2.152 88 Q HA -0.131 4.210 4.340 0.000 0.000 0.206 88 Q C 2.219 178.168 176.000 -0.085 0.000 0.985 88 Q CA 0.850 56.598 55.803 -0.091 0.000 0.863 88 Q CB -0.530 28.154 28.738 -0.090 0.000 0.904 88 Q HN 0.204 nan 8.270 nan 0.000 0.422 89 S N -0.032 115.682 115.700 0.023 0.000 2.368 89 S HA -0.081 4.389 4.470 0.000 0.000 0.224 89 S C 1.992 176.655 174.600 0.104 0.000 1.029 89 S CA 0.743 59.112 58.200 0.282 0.000 0.988 89 S CB -0.100 63.364 63.200 0.441 0.000 0.838 89 S HN 0.341 nan 8.310 nan 0.000 0.462 90 I N 1.383 121.753 120.570 -0.335 0.000 2.226 90 I HA -0.175 3.995 4.170 0.000 0.000 0.245 90 I C 2.253 178.222 176.117 -0.247 0.000 1.100 90 I CA 1.046 61.955 61.300 -0.652 0.000 1.374 90 I CB -0.371 37.207 38.000 -0.702 0.000 1.057 90 I HN 0.306 nan 8.210 nan 0.000 0.413 91 L N 0.369 121.492 121.223 -0.166 0.000 2.017 91 L HA -0.240 4.101 4.340 0.000 0.000 0.208 91 L C 2.327 179.145 176.870 -0.087 0.000 1.073 91 L CA 1.486 56.261 54.840 -0.110 0.000 0.745 91 L CB -0.846 41.150 42.059 -0.106 0.000 0.894 91 L HN 0.312 nan 8.230 nan 0.000 0.432 92 N N 0.343 118.972 118.700 -0.117 0.000 2.069 92 N HA -0.166 4.574 4.740 0.000 0.000 0.191 92 N C 1.856 177.409 175.510 0.072 0.000 1.031 92 N CA 1.622 54.559 53.050 -0.189 0.000 0.852 92 N CB -0.434 37.614 38.487 -0.731 0.000 1.018 92 N HN 0.318 nan 8.380 nan 0.000 0.423 93 A N 0.992 123.928 122.820 0.193 0.000 1.865 93 A HA -0.094 4.226 4.320 0.000 0.000 0.217 93 A C 2.313 179.910 177.584 0.021 0.000 1.191 93 A CA 1.157 53.136 52.037 -0.098 0.000 0.623 93 A CB -0.894 17.687 19.000 -0.698 0.000 0.826 93 A HN 0.241 nan 8.150 nan 0.000 0.444 94 L N -0.305 120.927 121.223 0.015 0.000 2.046 94 L HA -0.167 4.173 4.340 0.000 0.000 0.208 94 L C 1.858 178.770 176.870 0.070 0.000 1.077 94 L CA 1.155 56.033 54.840 0.062 0.000 0.747 94 L CB -0.627 41.443 42.059 0.018 0.000 0.896 94 L HN 0.408 nan 8.230 nan 0.000 0.432 95 N N -0.511 118.214 118.700 0.041 0.000 2.571 95 N HA -0.065 4.675 4.740 0.000 0.000 0.189 95 N C 1.304 176.856 175.510 0.068 0.000 1.154 95 N CA 0.628 53.698 53.050 0.035 0.000 0.907 95 N CB 0.243 38.726 38.487 -0.006 0.000 0.977 95 N HN 0.203 nan 8.380 nan 0.000 0.449 96 S N -0.959 114.818 115.700 0.129 0.000 2.540 96 S HA 0.276 4.746 4.470 0.000 0.000 0.218 96 S C 1.339 176.040 174.600 0.168 0.000 0.977 96 S CA 0.307 58.609 58.200 0.169 0.000 0.918 96 S CB 0.887 64.257 63.200 0.284 0.000 0.806 96 S HN 0.535 nan 8.310 nan 0.000 0.496 97 G N 1.183 110.071 108.800 0.146 0.000 2.184 97 G HA2 -0.127 3.833 3.960 0.000 0.000 0.206 97 G HA3 -0.127 3.833 3.960 0.000 0.000 0.206 97 G C 0.326 175.319 174.900 0.154 0.000 0.995 97 G CA -0.473 44.700 45.100 0.123 0.000 0.651 97 G HN 0.749 nan 8.290 nan 0.000 0.511 98 G N -0.386 108.565 108.800 0.251 0.000 2.544 98 G HA2 0.440 4.400 3.960 0.000 0.000 0.242 98 G HA3 0.440 4.400 3.960 0.000 0.000 0.242 98 G C 0.439 175.453 174.900 0.190 0.000 1.247 98 G CA 0.542 45.846 45.100 0.341 0.000 0.840 98 G HN 0.119 nan 8.290 nan 0.000 0.578 99 D N -0.731 119.762 120.400 0.155 0.000 2.431 99 D HA 0.097 4.737 4.640 0.000 0.000 0.227 99 D C 0.112 176.473 176.300 0.101 0.000 1.030 99 D CA 0.630 54.683 54.000 0.089 0.000 0.897 99 D CB 0.859 41.678 40.800 0.031 0.000 1.058 99 D HN 0.363 nan 8.370 nan 0.000 0.500 100 D N -1.438 119.052 120.400 0.150 0.000 2.643 100 D HA 0.221 4.861 4.640 0.000 0.000 0.283 100 D C -1.777 174.697 176.300 0.291 0.000 1.242 100 D CA -0.580 53.521 54.000 0.167 0.000 0.863 100 D CB 2.132 42.995 40.800 0.105 0.000 1.382 100 D HN -0.154 nan 8.370 nan 0.000 0.444 101 Y N 1.254 121.615 120.300 0.101 0.000 2.330 101 Y HA 0.451 5.002 4.550 0.000 0.000 0.324 101 Y C -1.368 174.581 175.900 0.081 0.000 1.093 101 Y CA -0.603 57.563 58.100 0.111 0.000 1.103 101 Y CB 0.883 39.358 38.460 0.025 0.000 1.183 101 Y HN 0.221 nan 8.280 nan 0.000 0.433 102 L N 6.488 127.752 121.223 0.069 0.000 2.334 102 L HA 0.570 4.910 4.340 0.000 0.000 0.273 102 L C -0.938 175.912 176.870 -0.034 0.000 1.013 102 L CA -1.237 53.639 54.840 0.060 0.000 0.816 102 L CB 1.684 43.770 42.059 0.045 0.000 1.278 102 L HN 0.493 nan 8.230 nan 0.000 0.431 103 I N 2.063 122.634 120.570 0.001 0.000 2.385 103 I HA 0.261 4.431 4.170 0.000 0.000 0.294 103 I C 0.254 176.254 176.117 -0.195 0.000 0.988 103 I CA -0.176 61.090 61.300 -0.057 0.000 1.265 103 I CB 1.287 39.303 38.000 0.027 0.000 1.388 103 I HN 0.435 nan 8.210 nan 0.000 0.480 104 K N 6.287 126.441 120.400 -0.410 0.000 2.118 104 K HA 0.438 4.758 4.320 0.000 0.000 0.264 104 K C -2.340 173.917 176.600 -0.572 0.000 1.000 104 K CA -1.495 54.388 56.287 -0.674 0.000 0.929 104 K CB 0.301 32.020 32.500 -1.301 0.000 1.021 104 K HN 0.271 nan 8.250 nan 0.000 0.463 105 P HA 0.010 nan 4.420 nan 0.000 0.267 105 P C -0.545 176.628 177.300 -0.212 0.000 1.205 105 P CA -0.013 62.945 63.100 -0.237 0.000 0.765 105 P CB 0.379 32.042 31.700 -0.062 0.000 0.828 106 L N 3.280 124.363 121.223 -0.233 0.000 2.525 106 L HA -0.003 4.337 4.340 0.000 0.000 0.278 106 L C 1.224 177.978 176.870 -0.194 0.000 1.218 106 L CA 0.370 55.082 54.840 -0.214 0.000 0.878 106 L CB 0.024 41.930 42.059 -0.256 0.000 1.127 106 L HN 0.479 nan 8.230 nan 0.000 0.492 107 N N 4.116 122.717 118.700 -0.164 0.000 2.500 107 N HA 0.153 4.893 4.740 0.000 0.000 0.236 107 N C 0.776 176.151 175.510 -0.225 0.000 1.022 107 N CA -0.229 52.730 53.050 -0.150 0.000 0.935 107 N CB 1.102 39.539 38.487 -0.083 0.000 1.147 107 N HN 0.585 nan 8.380 nan 0.000 0.512 108 L N 1.962 122.959 121.223 -0.377 0.000 2.042 108 L HA -0.140 4.200 4.340 0.000 0.000 0.210 108 L C 1.970 178.557 176.870 -0.471 0.000 1.076 108 L CA 0.991 55.379 54.840 -0.755 0.000 0.749 108 L CB -0.202 41.046 42.059 -1.353 0.000 0.893 108 L HN 0.456 nan 8.230 nan 0.000 0.432 109 E N 0.432 120.542 120.200 -0.151 0.000 2.077 109 E HA -0.175 4.176 4.350 0.000 0.000 0.193 109 E C 2.278 178.958 176.600 0.132 0.000 0.989 109 E CA 1.267 57.739 56.400 0.119 0.000 0.800 109 E CB -0.213 29.551 29.700 0.107 0.000 0.746 109 E HN 0.520 nan 8.360 nan 0.000 0.452 110 I N 0.909 121.505 120.570 0.044 0.000 2.252 110 I HA -0.235 3.936 4.170 0.000 0.000 0.245 110 I C 2.656 178.819 176.117 0.078 0.000 1.102 110 I CA 0.602 61.933 61.300 0.052 0.000 1.385 110 I CB -0.265 37.748 38.000 0.021 0.000 1.064 110 I HN 0.087 nan 8.210 nan 0.000 0.414 111 L N -0.037 121.219 121.223 0.054 0.000 2.042 111 L HA -0.304 4.036 4.340 0.000 0.000 0.210 111 L C 2.748 179.768 176.870 0.250 0.000 1.076 111 L CA 1.776 56.686 54.840 0.117 0.000 0.749 111 L CB -0.506 41.546 42.059 -0.012 0.000 0.893 111 L HN 0.191 nan 8.230 nan 0.000 0.432 112 Y N 0.676 121.075 120.300 0.165 0.000 2.200 112 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 112 Y C 2.443 178.440 175.900 0.162 0.000 1.137 112 Y CA 1.110 59.364 58.100 0.256 0.000 1.163 112 Y CB -0.738 37.964 38.460 0.404 0.000 0.988 112 Y HN 0.305 nan 8.280 nan 0.000 0.518 113 A N 0.231 123.071 122.820 0.032 0.000 1.908 113 A HA -0.249 4.072 4.320 0.000 0.000 0.218 113 A C 2.285 179.825 177.584 -0.073 0.000 1.181 113 A CA 2.169 54.164 52.037 -0.069 0.000 0.627 113 A CB -0.620 18.390 19.000 0.016 0.000 0.818 113 A HN 0.495 nan 8.150 nan 0.000 0.445 114 K N -0.654 119.750 120.400 0.007 0.000 2.148 114 K HA -0.014 4.307 4.320 0.000 0.000 0.204 114 K C 1.856 178.462 176.600 0.010 0.000 1.050 114 K CA 1.148 57.448 56.287 0.022 0.000 0.942 114 K CB -0.214 32.328 32.500 0.070 0.000 0.724 114 K HN 0.333 nan 8.250 nan 0.000 0.446 115 V N 1.597 121.530 119.914 0.032 0.000 2.270 115 V HA -0.247 3.873 4.120 0.000 0.000 0.245 115 V C 2.008 178.062 176.094 -0.068 0.000 1.043 115 V CA 1.667 63.990 62.300 0.039 0.000 1.014 115 V CB -0.331 31.606 31.823 0.190 0.000 0.645 115 V HN 0.264 nan 8.190 nan 0.000 0.447 116 K N 0.200 120.468 120.400 -0.220 0.000 2.074 116 K HA -0.201 4.120 4.320 0.000 0.000 0.209 116 K C 2.292 178.827 176.600 -0.107 0.000 1.048 116 K CA 1.583 57.740 56.287 -0.216 0.000 0.926 116 K CB -0.455 31.836 32.500 -0.349 0.000 0.713 116 K HN 0.485 nan 8.250 nan 0.000 0.444 117 A N 1.455 124.224 122.820 -0.085 0.000 1.877 117 A HA -0.169 4.151 4.320 0.000 0.000 0.216 117 A C 2.128 179.693 177.584 -0.031 0.000 1.186 117 A CA 1.394 53.404 52.037 -0.046 0.000 0.620 117 A CB -0.591 18.392 19.000 -0.029 0.000 0.822 117 A HN 0.180 nan 8.150 nan 0.000 0.443 118 I N -0.255 120.298 120.570 -0.029 0.000 2.142 118 I HA -0.266 3.904 4.170 0.000 0.000 0.240 118 I C 2.442 178.547 176.117 -0.019 0.000 1.078 118 I CA 1.196 62.483 61.300 -0.022 0.000 1.343 118 I CB -0.416 37.566 38.000 -0.030 0.000 1.046 118 I HN 0.296 nan 8.210 nan 0.000 0.405 119 L N 0.237 121.447 121.223 -0.020 0.000 2.012 119 L HA -0.250 4.090 4.340 0.000 0.000 0.210 119 L C 2.815 179.678 176.870 -0.011 0.000 1.073 119 L CA 1.470 56.304 54.840 -0.010 0.000 0.748 119 L CB -0.723 41.335 42.059 -0.003 0.000 0.891 119 L HN 0.275 nan 8.230 nan 0.000 0.431 120 R N 0.618 121.106 120.500 -0.020 0.000 2.094 120 R HA -0.194 4.146 4.340 0.000 0.000 0.239 120 R C 1.660 177.953 176.300 -0.011 0.000 1.137 120 R CA 1.119 57.209 56.100 -0.017 0.000 0.943 120 R CB -0.101 30.185 30.300 -0.024 0.000 0.850 120 R HN 0.185 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 63.199 63.200 -0.002 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517