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_C 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 55.810 55.803 0.012 0.000 1.022 4 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 5 T N 3.000 117.575 114.554 0.035 0.000 2.884 5 T HA 0.275 4.625 4.350 -0.000 0.000 0.298 5 T C -0.529 174.213 174.700 0.069 0.000 0.998 5 T CA 0.086 62.217 62.100 0.051 0.000 1.124 5 T CB 0.580 69.488 68.868 0.066 0.000 0.931 5 T HN 0.316 nan 8.240 nan 0.000 0.531 6 K N 3.679 124.132 120.400 0.090 0.000 2.413 6 K HA 0.567 4.887 4.320 -0.000 0.000 0.257 6 K C -1.125 175.636 176.600 0.269 0.000 0.946 6 K CA -0.546 55.832 56.287 0.152 0.000 0.823 6 K CB 0.797 33.351 32.500 0.091 0.000 1.109 6 K HN 0.532 nan 8.250 nan 0.000 0.427 7 I N 4.556 125.263 120.570 0.228 0.000 2.530 7 I HA 0.323 4.493 4.170 -0.000 0.000 0.297 7 I C -0.950 175.141 176.117 -0.044 0.000 1.011 7 I CA -1.338 60.039 61.300 0.128 0.000 1.107 7 I CB 1.826 39.912 38.000 0.143 0.000 1.285 7 I HN 0.476 nan 8.210 nan 0.000 0.436 8 L N 7.463 128.444 121.223 -0.403 0.000 2.317 8 L HA 0.611 4.951 4.340 -0.000 0.000 0.281 8 L C -0.980 175.760 176.870 -0.216 0.000 1.024 8 L CA -0.074 54.412 54.840 -0.591 0.000 0.810 8 L CB 1.303 42.562 42.059 -1.333 0.000 1.240 8 L HN 0.368 nan 8.230 nan 0.000 0.427 9 I N 6.492 126.990 120.570 -0.120 0.000 2.411 9 I HA 0.349 4.519 4.170 -0.000 0.000 0.284 9 I C -0.690 175.393 176.117 -0.056 0.000 1.012 9 I CA -0.365 60.927 61.300 -0.014 0.000 1.119 9 I CB 1.498 39.506 38.000 0.014 0.000 1.261 9 I HN 0.492 nan 8.210 nan 0.000 0.448 10 I N 5.765 126.305 120.570 -0.050 0.000 2.282 10 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 10 I C -0.663 175.449 176.117 -0.008 0.000 1.090 10 I CA 0.169 61.440 61.300 -0.047 0.000 1.231 10 I CB 0.311 38.264 38.000 -0.078 0.000 1.434 10 I HN 0.489 nan 8.210 nan 0.000 0.487 11 D N 3.614 124.042 120.400 0.046 0.000 2.878 11 D HA 0.247 4.887 4.640 -0.000 0.000 0.211 11 D C 0.616 177.002 176.300 0.144 0.000 1.271 11 D CA -0.433 53.603 54.000 0.061 0.000 0.845 11 D CB 2.115 42.931 40.800 0.026 0.000 1.679 11 D HN 0.414 nan 8.370 nan 0.000 0.536 12 G N 1.734 110.582 108.800 0.080 0.000 2.572 12 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 12 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 12 G C 0.607 175.478 174.900 -0.050 0.000 1.133 12 G CA 0.038 45.157 45.100 0.031 0.000 0.791 12 G HN 0.450 nan 8.290 nan 0.000 0.538 13 D N 0.781 121.178 120.400 -0.006 0.000 2.367 13 D HA 0.098 4.738 4.640 -0.000 0.000 0.255 13 D C 1.407 177.691 176.300 -0.026 0.000 1.300 13 D CA -0.030 53.959 54.000 -0.018 0.000 0.959 13 D CB 0.396 41.208 40.800 0.021 0.000 1.064 13 D HN 0.159 nan 8.370 nan 0.000 0.509 14 K N 2.142 122.482 120.400 -0.101 0.000 2.281 14 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 14 K C 0.830 177.423 176.600 -0.010 0.000 1.046 14 K CA 0.839 57.075 56.287 -0.084 0.000 0.938 14 K CB 0.383 32.759 32.500 -0.206 0.000 0.737 14 K HN 0.440 nan 8.250 nan 0.000 0.458 15 D N 0.564 120.954 120.400 -0.017 0.000 2.120 15 D HA -0.129 4.511 4.640 -0.000 0.000 0.202 15 D C 1.659 177.958 176.300 -0.003 0.000 0.972 15 D CA 0.967 54.964 54.000 -0.006 0.000 0.837 15 D CB -0.421 40.375 40.800 -0.007 0.000 0.989 15 D HN 0.116 nan 8.370 nan 0.000 0.469 16 N N 0.777 119.473 118.700 -0.006 0.000 2.061 16 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 16 N C 1.787 177.279 175.510 -0.030 0.000 1.030 16 N CA 1.427 54.459 53.050 -0.030 0.000 0.856 16 N CB -0.414 38.052 38.487 -0.036 0.000 1.023 16 N HN 0.082 nan 8.380 nan 0.000 0.424 17 C N 0.212 119.518 119.300 0.010 0.000 2.388 17 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 17 C C 2.725 177.731 174.990 0.026 0.000 1.210 17 C CA 0.677 59.716 59.018 0.036 0.000 1.743 17 C CB -1.186 26.637 27.740 0.140 0.000 2.047 17 C HN 0.550 nan 8.230 nan 0.000 0.458 18 Q N 0.672 120.495 119.800 0.038 0.000 2.020 18 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 18 Q C 2.202 178.212 176.000 0.018 0.000 0.982 18 Q CA 1.437 57.259 55.803 0.032 0.000 0.838 18 Q CB -0.649 28.108 28.738 0.032 0.000 0.899 18 Q HN 0.672 nan 8.270 nan 0.000 0.423 19 K N 0.365 120.766 120.400 0.002 0.000 2.089 19 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 19 K C 2.192 178.792 176.600 -0.001 0.000 1.048 19 K CA 1.062 57.346 56.287 -0.006 0.000 0.926 19 K CB -0.201 32.277 32.500 -0.037 0.000 0.714 19 K HN 0.133 nan 8.250 nan 0.000 0.448 20 L N 0.471 121.673 121.223 -0.035 0.000 2.109 20 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 20 L C 2.567 179.455 176.870 0.029 0.000 1.086 20 L CA 1.064 55.877 54.840 -0.046 0.000 0.760 20 L CB -0.232 41.740 42.059 -0.146 0.000 0.910 20 L HN 0.233 nan 8.230 nan 0.000 0.437 21 K N -0.135 120.279 120.400 0.023 0.000 1.985 21 K HA -0.158 4.162 4.320 -0.000 0.000 0.210 21 K C 1.965 178.587 176.600 0.037 0.000 1.047 21 K CA 1.524 57.830 56.287 0.032 0.000 0.932 21 K CB -0.406 32.111 32.500 0.028 0.000 0.716 21 K HN 0.315 nan 8.250 nan 0.000 0.439 22 G N 0.894 109.720 108.800 0.042 0.000 2.491 22 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.218 22 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.218 22 G C 1.390 176.310 174.900 0.033 0.000 1.180 22 G CA 1.020 46.140 45.100 0.034 0.000 0.774 22 G HN 0.419 nan 8.290 nan 0.000 0.562 23 F N 1.158 121.061 119.950 -0.077 0.000 2.069 23 F HA -0.019 4.508 4.527 -0.000 0.000 0.298 23 F C 2.533 178.239 175.800 -0.157 0.000 1.113 23 F CA 1.480 59.412 58.000 -0.113 0.000 1.214 23 F CB -0.214 38.719 39.000 -0.113 0.000 0.978 23 F HN 0.050 nan 8.300 nan 0.000 0.474 24 L N -0.172 121.060 121.223 0.016 0.000 2.141 24 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 24 L C 2.268 179.054 176.870 -0.140 0.000 1.094 24 L CA 1.295 56.081 54.840 -0.090 0.000 0.763 24 L CB -0.729 41.383 42.059 0.087 0.000 0.908 24 L HN 0.203 nan 8.230 nan 0.000 0.437 25 E N -0.215 119.931 120.200 -0.089 0.000 2.150 25 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 25 E C 2.036 178.559 176.600 -0.129 0.000 0.985 25 E CA 0.660 57.015 56.400 -0.074 0.000 0.814 25 E CB -0.027 29.651 29.700 -0.038 0.000 0.752 25 E HN 0.365 nan 8.360 nan 0.000 0.466 26 E N 1.378 121.457 120.200 -0.201 0.000 2.153 26 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 26 E C 1.232 177.668 176.600 -0.273 0.000 0.988 26 E CA 0.906 57.167 56.400 -0.231 0.000 0.811 26 E CB 0.214 29.739 29.700 -0.291 0.000 0.746 26 E HN 0.011 nan 8.360 nan 0.000 0.466 27 K N -0.436 119.733 120.400 -0.384 0.000 2.487 27 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 27 K C 1.006 177.523 176.600 -0.139 0.000 1.027 27 K CA 0.710 56.788 56.287 -0.349 0.000 1.054 27 K CB 0.148 32.244 32.500 -0.674 0.000 0.824 27 K HN 0.282 nan 8.250 nan 0.000 0.510 28 G N 1.664 110.397 108.800 -0.110 0.000 2.142 28 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.225 28 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.225 28 G C -0.081 174.814 174.900 -0.010 0.000 1.015 28 G CA -0.289 44.785 45.100 -0.044 0.000 0.716 28 G HN 0.280 nan 8.290 nan 0.000 0.508 29 I N 1.771 122.335 120.570 -0.009 0.000 2.404 29 I HA 0.448 4.617 4.170 -0.000 0.000 0.293 29 I C 0.897 177.035 176.117 0.035 0.000 0.992 29 I CA -0.683 60.638 61.300 0.035 0.000 1.149 29 I CB 1.934 39.978 38.000 0.073 0.000 1.315 29 I HN 0.307 nan 8.210 nan 0.000 0.446 30 S N 7.047 122.776 115.700 0.049 0.000 2.545 30 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 30 S C -0.548 174.102 174.600 0.084 0.000 1.299 30 S CA -0.536 57.695 58.200 0.052 0.000 1.048 30 S CB 0.924 64.151 63.200 0.046 0.000 0.938 30 S HN 0.467 nan 8.310 nan 0.000 0.496 31 I N 2.194 122.807 120.570 0.073 0.000 2.499 31 I HA 0.375 4.545 4.170 -0.000 0.000 0.288 31 I C -0.923 175.233 176.117 0.066 0.000 1.048 31 I CA -0.760 60.587 61.300 0.079 0.000 1.062 31 I CB 2.082 40.117 38.000 0.058 0.000 1.238 31 I HN 0.577 nan 8.210 nan 0.000 0.426 32 D N 6.278 126.724 120.400 0.077 0.000 2.268 32 D HA 0.664 5.304 4.640 -0.000 0.000 0.249 32 D C -0.641 175.628 176.300 -0.051 0.000 1.008 32 D CA -0.151 53.876 54.000 0.046 0.000 0.939 32 D CB 2.194 43.091 40.800 0.162 0.000 1.170 32 D HN 0.247 nan 8.370 nan 0.000 0.468 33 L N 0.862 122.020 121.223 -0.109 0.000 2.376 33 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 33 L C -0.557 176.097 176.870 -0.359 0.000 0.987 33 L CA -0.944 53.773 54.840 -0.204 0.000 0.828 33 L CB 1.905 43.843 42.059 -0.202 0.000 1.249 33 L HN 0.319 nan 8.230 nan 0.000 0.409 34 A N 2.295 124.941 122.820 -0.290 0.000 2.318 34 A HA 0.538 4.858 4.320 -0.000 0.000 0.317 34 A C -0.373 177.105 177.584 -0.177 0.000 1.159 34 A CA -0.357 51.519 52.037 -0.269 0.000 0.799 34 A CB 0.438 19.358 19.000 -0.132 0.000 1.194 34 A HN 0.800 nan 8.150 nan 0.000 0.479 35 Y N 2.152 122.445 120.300 -0.012 0.000 2.490 35 Y HA 0.084 4.634 4.550 -0.000 0.000 0.281 35 Y C 1.063 176.954 175.900 -0.016 0.000 1.174 35 Y CA 0.321 58.413 58.100 -0.014 0.000 1.295 35 Y CB 0.188 38.643 38.460 -0.007 0.000 1.062 35 Y HN 0.872 nan 8.280 nan 0.000 0.522 36 N N -3.322 115.439 118.700 0.101 0.000 3.501 36 N HA -0.020 4.720 4.740 -0.000 0.000 0.235 36 N C -0.303 175.218 175.510 0.019 0.000 1.442 36 N CA -0.465 52.619 53.050 0.056 0.000 0.872 36 N CB 0.488 39.014 38.487 0.064 0.000 1.414 36 N HN -0.099 nan 8.380 nan 0.000 0.485 37 C N 0.320 119.627 119.300 0.012 0.000 2.401 37 C HA -0.143 4.317 4.460 -0.000 0.000 0.276 37 C C 2.632 177.622 174.990 -0.001 0.000 1.233 37 C CA 1.679 60.698 59.018 0.003 0.000 1.753 37 C CB -1.440 26.305 27.740 0.009 0.000 2.029 37 C HN 0.865 nan 8.230 nan 0.000 0.478 38 E N 0.879 121.081 120.200 0.004 0.000 2.031 38 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 38 E C 2.001 178.597 176.600 -0.006 0.000 0.994 38 E CA 1.310 57.707 56.400 -0.005 0.000 0.800 38 E CB -0.236 29.465 29.700 0.001 0.000 0.752 38 E HN 0.642 nan 8.360 nan 0.000 0.447 39 E N -0.150 120.050 120.200 0.000 0.000 2.153 39 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 39 E C 1.908 178.496 176.600 -0.020 0.000 0.988 39 E CA 0.764 57.155 56.400 -0.015 0.000 0.811 39 E CB -0.063 29.616 29.700 -0.034 0.000 0.746 39 E HN 0.375 nan 8.360 nan 0.000 0.466 40 A N 0.924 123.733 122.820 -0.019 0.000 1.898 40 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 40 A C 2.102 179.699 177.584 0.021 0.000 1.181 40 A CA 0.848 52.873 52.037 -0.021 0.000 0.620 40 A CB -0.406 18.573 19.000 -0.035 0.000 0.819 40 A HN 0.144 nan 8.150 nan 0.000 0.442 41 I N -0.287 120.293 120.570 0.017 0.000 2.286 41 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 41 I C 2.653 178.812 176.117 0.069 0.000 1.115 41 I CA 1.010 62.329 61.300 0.032 0.000 1.392 41 I CB -0.545 37.436 38.000 -0.032 0.000 1.065 41 I HN 0.412 nan 8.210 nan 0.000 0.418 42 G N 0.921 109.746 108.800 0.041 0.000 2.421 42 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 42 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 42 G C 1.763 176.742 174.900 0.133 0.000 1.171 42 G CA 0.512 45.655 45.100 0.071 0.000 0.775 42 G HN 0.149 nan 8.290 nan 0.000 0.543 43 K N 0.407 120.876 120.400 0.116 0.000 2.025 43 K HA 0.081 4.401 4.320 -0.000 0.000 0.207 43 K C 2.484 179.250 176.600 0.277 0.000 1.049 43 K CA 0.626 57.020 56.287 0.179 0.000 0.933 43 K CB -0.667 31.927 32.500 0.157 0.000 0.714 43 K HN 0.381 nan 8.250 nan 0.000 0.438 44 I N 0.077 120.814 120.570 0.278 0.000 2.208 44 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 44 I C 2.240 178.484 176.117 0.213 0.000 1.097 44 I CA 1.072 62.549 61.300 0.294 0.000 1.363 44 I CB -0.225 37.902 38.000 0.212 0.000 1.051 44 I HN -0.036 nan 8.210 nan 0.000 0.413 45 F N 1.117 121.096 119.950 0.048 0.000 2.234 45 F HA -0.164 4.362 4.527 -0.000 0.000 0.299 45 F C 2.363 178.161 175.800 -0.003 0.000 1.087 45 F CA 1.336 59.347 58.000 0.017 0.000 1.340 45 F CB -0.046 38.963 39.000 0.014 0.000 1.031 45 F HN -0.066 nan 8.300 nan 0.000 0.500 46 S N -0.073 115.694 115.700 0.111 0.000 2.572 46 S HA 0.210 4.680 4.470 -0.000 0.000 0.228 46 S C -0.226 174.330 174.600 -0.073 0.000 0.963 46 S CA -0.359 57.847 58.200 0.010 0.000 0.939 46 S CB -0.227 63.008 63.200 0.057 0.000 0.804 46 S HN 0.253 nan 8.310 nan 0.000 0.480 47 N N 1.013 119.635 118.700 -0.129 0.000 2.825 47 N HA 0.309 5.049 4.740 -0.000 0.000 0.253 47 N C -1.338 173.899 175.510 -0.454 0.000 1.426 47 N CA -0.654 52.194 53.050 -0.337 0.000 0.851 47 N CB 1.532 39.706 38.487 -0.523 0.000 1.470 47 N HN -0.035 nan 8.380 nan 0.000 0.517 48 K N 0.649 120.714 120.400 -0.558 0.000 2.244 48 K HA 0.522 4.842 4.320 -0.000 0.000 0.260 48 K C -1.604 174.661 176.600 -0.558 0.000 0.951 48 K CA -0.291 55.758 56.287 -0.397 0.000 0.826 48 K CB 0.978 33.346 32.500 -0.220 0.000 1.108 48 K HN 0.453 nan 8.250 nan 0.000 0.433 49 Y N 1.184 121.464 120.300 -0.033 0.000 2.536 49 Y HA 0.223 4.773 4.550 -0.000 0.000 0.347 49 Y C 0.453 176.328 175.900 -0.041 0.000 1.000 49 Y CA -0.760 57.319 58.100 -0.034 0.000 1.051 49 Y CB 2.103 40.540 38.460 -0.039 0.000 1.259 49 Y HN 0.659 nan 8.280 nan 0.000 0.468 50 D N 1.070 121.556 120.400 0.144 0.000 2.277 50 D HA 0.111 4.751 4.640 -0.000 0.000 0.209 50 D C -0.403 175.900 176.300 0.004 0.000 0.970 50 D CA 0.950 54.982 54.000 0.052 0.000 0.874 50 D CB 1.107 41.934 40.800 0.044 0.000 0.982 50 D HN 0.303 nan 8.370 nan 0.000 0.504 51 L N 0.426 121.639 121.223 -0.016 0.000 2.505 51 L HA 0.405 4.745 4.340 -0.000 0.000 0.259 51 L C -1.853 174.864 176.870 -0.255 0.000 0.952 51 L CA -0.535 54.206 54.840 -0.166 0.000 0.840 51 L CB 2.636 44.563 42.059 -0.220 0.000 1.358 51 L HN -0.275 nan 8.230 nan 0.000 0.409 52 I N 3.529 123.882 120.570 -0.361 0.000 2.436 52 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 52 I C -1.137 174.700 176.117 -0.466 0.000 1.010 52 I CA -0.334 60.745 61.300 -0.368 0.000 1.098 52 I CB 1.807 39.640 38.000 -0.278 0.000 1.266 52 I HN 0.385 nan 8.210 nan 0.000 0.434 53 F N 6.476 126.313 119.950 -0.189 0.000 2.408 53 F HA 0.515 5.042 4.527 -0.000 0.000 0.344 53 F C -0.248 175.420 175.800 -0.220 0.000 1.112 53 F CA -0.665 57.227 58.000 -0.180 0.000 1.096 53 F CB 1.558 40.484 39.000 -0.124 0.000 1.129 53 F HN 0.232 nan 8.300 nan 0.000 0.486 54 L N 3.712 124.874 121.223 -0.101 0.000 2.406 54 L HA 0.470 4.810 4.340 -0.000 0.000 0.272 54 L C -0.606 176.190 176.870 -0.123 0.000 0.980 54 L CA -0.566 54.157 54.840 -0.195 0.000 0.831 54 L CB 1.488 43.284 42.059 -0.438 0.000 1.253 54 L HN 0.551 nan 8.230 nan 0.000 0.406 55 E N 3.704 123.853 120.200 -0.085 0.000 2.349 55 E HA 0.235 4.585 4.350 -0.000 0.000 0.265 55 E C 0.550 177.074 176.600 -0.126 0.000 1.064 55 E CA -0.096 56.252 56.400 -0.086 0.000 0.886 55 E CB 0.754 30.420 29.700 -0.058 0.000 1.036 55 E HN 0.591 nan 8.360 nan 0.000 0.413 56 I N 2.598 123.043 120.570 -0.208 0.000 2.480 56 I HA -0.017 4.153 4.170 -0.000 0.000 0.251 56 I C 0.617 176.544 176.117 -0.317 0.000 1.124 56 I CA 0.532 61.578 61.300 -0.423 0.000 1.444 56 I CB -0.475 37.184 38.000 -0.567 0.000 1.098 56 I HN 0.526 nan 8.210 nan 0.000 0.428 57 I N 3.525 124.003 120.570 -0.154 0.000 2.301 57 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 57 I C -0.094 176.000 176.117 -0.037 0.000 1.046 57 I CA -0.074 61.186 61.300 -0.068 0.000 1.282 57 I CB 0.504 38.498 38.000 -0.009 0.000 1.409 57 I HN -0.077 nan 8.210 nan 0.000 0.484 58 L N 4.774 125.983 121.223 -0.024 0.000 2.370 58 L HA 0.366 4.706 4.340 -0.000 0.000 0.266 58 L C 1.443 178.320 176.870 0.012 0.000 1.002 58 L CA -0.503 54.335 54.840 -0.004 0.000 0.818 58 L CB 2.244 44.298 42.059 -0.008 0.000 1.325 58 L HN 0.638 nan 8.230 nan 0.000 0.418 59 S N -0.171 115.540 115.700 0.017 0.000 2.387 59 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 59 S C 0.774 175.387 174.600 0.023 0.000 1.035 59 S CA 1.679 59.890 58.200 0.018 0.000 1.014 59 S CB -0.378 62.832 63.200 0.017 0.000 0.836 59 S HN 0.850 nan 8.310 nan 0.000 0.466 60 D N -0.118 120.297 120.400 0.025 0.000 2.593 60 D HA 0.555 5.194 4.640 -0.000 0.000 0.241 60 D C 0.657 176.976 176.300 0.032 0.000 1.257 60 D CA 0.136 54.152 54.000 0.026 0.000 0.828 60 D CB 0.202 41.015 40.800 0.023 0.000 1.049 60 D HN 0.613 nan 8.370 nan 0.000 0.490 61 G N 0.107 108.929 108.800 0.037 0.000 2.345 61 G HA2 0.328 4.288 3.960 -0.000 0.000 0.285 61 G HA3 0.328 4.288 3.960 -0.000 0.000 0.285 61 G C -2.279 172.652 174.900 0.051 0.000 1.297 61 G CA -0.647 44.484 45.100 0.053 0.000 0.875 61 G HN 0.183 nan 8.290 nan 0.000 0.506 62 D N -0.400 120.046 120.400 0.077 0.000 2.619 62 D HA 0.473 5.112 4.640 -0.000 0.000 0.241 62 D C 1.201 177.493 176.300 -0.014 0.000 1.087 62 D CA -0.054 53.962 54.000 0.026 0.000 0.851 62 D CB 1.582 42.522 40.800 0.233 0.000 1.474 62 D HN 0.889 nan 8.370 nan 0.000 0.478 63 G N 0.694 109.381 108.800 -0.189 0.000 2.475 63 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 63 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 63 G C 0.859 175.807 174.900 0.079 0.000 1.125 63 G CA 0.391 45.438 45.100 -0.089 0.000 0.755 63 G HN 0.590 nan 8.290 nan 0.000 0.565 64 W N 1.096 122.513 121.300 0.195 0.000 2.317 64 W HA -0.109 4.551 4.660 -0.000 0.000 0.318 64 W C 2.694 179.286 176.519 0.121 0.000 1.227 64 W CA 1.719 59.160 57.345 0.161 0.000 1.269 64 W CB -1.474 28.033 29.460 0.079 0.000 1.155 64 W HN 0.175 nan 8.180 nan 0.000 0.484 65 T N 1.357 116.112 114.554 0.334 0.000 2.701 65 T HA -0.180 4.169 4.350 -0.000 0.000 0.263 65 T C 1.899 176.676 174.700 0.128 0.000 1.040 65 T CA 1.472 63.691 62.100 0.198 0.000 1.147 65 T CB -0.810 68.157 68.868 0.164 0.000 0.865 65 T HN -0.050 nan 8.240 nan 0.000 0.426 66 L N 1.138 122.418 121.223 0.095 0.000 2.127 66 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 66 L C 2.634 179.524 176.870 0.032 0.000 1.089 66 L CA 1.446 56.312 54.840 0.044 0.000 0.757 66 L CB -0.976 41.089 42.059 0.009 0.000 0.899 66 L HN 0.473 nan 8.230 nan 0.000 0.434 67 C N -0.385 118.945 119.300 0.051 0.000 2.446 67 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 67 C C 2.760 177.788 174.990 0.063 0.000 1.275 67 C CA 1.011 60.045 59.018 0.026 0.000 1.727 67 C CB -0.819 26.971 27.740 0.082 0.000 2.010 67 C HN 0.569 nan 8.230 nan 0.000 0.486 68 K N 0.452 120.915 120.400 0.105 0.000 2.032 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 68 K C 2.168 178.807 176.600 0.064 0.000 1.048 68 K CA 1.802 58.144 56.287 0.091 0.000 0.927 68 K CB -0.212 32.349 32.500 0.102 0.000 0.712 68 K HN 0.399 nan 8.250 nan 0.000 0.441 69 K N 1.099 121.535 120.400 0.059 0.000 2.002 69 K HA -0.065 4.255 4.320 -0.000 0.000 0.209 69 K C 1.935 178.563 176.600 0.046 0.000 1.048 69 K CA 1.205 57.522 56.287 0.049 0.000 0.930 69 K CB -0.176 32.350 32.500 0.043 0.000 0.714 69 K HN 0.072 nan 8.250 nan 0.000 0.438 70 I N 0.719 121.310 120.570 0.034 0.000 2.315 70 I HA -0.336 3.834 4.170 -0.000 0.000 0.251 70 I C 2.237 178.371 176.117 0.028 0.000 1.125 70 I CA 0.968 62.283 61.300 0.027 0.000 1.392 70 I CB -0.179 37.814 38.000 -0.011 0.000 1.065 70 I HN 0.140 nan 8.210 nan 0.000 0.424 71 R N 0.917 121.434 120.500 0.028 0.000 2.081 71 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 71 R C 1.911 178.231 176.300 0.033 0.000 1.131 71 R CA 1.476 57.593 56.100 0.028 0.000 0.960 71 R CB -1.175 29.146 30.300 0.036 0.000 0.856 71 R HN 0.446 nan 8.270 nan 0.000 0.436 72 N N -0.152 118.572 118.700 0.040 0.000 2.061 72 N HA -0.155 4.585 4.740 -0.000 0.000 0.193 72 N C 1.762 177.297 175.510 0.041 0.000 1.030 72 N CA 1.555 54.630 53.050 0.041 0.000 0.856 72 N CB -0.216 38.301 38.487 0.049 0.000 1.023 72 N HN -0.045 nan 8.380 nan 0.000 0.424 73 V N -1.189 118.756 119.914 0.052 0.000 2.453 73 V HA -0.046 4.074 4.120 -0.000 0.000 0.247 73 V C 1.074 177.186 176.094 0.030 0.000 1.048 73 V CA 1.296 63.629 62.300 0.054 0.000 1.049 73 V CB -0.107 31.770 31.823 0.090 0.000 0.672 73 V HN 0.412 nan 8.190 nan 0.000 0.457 74 T N -2.034 112.537 114.554 0.027 0.000 2.853 74 T HA 0.335 4.685 4.350 -0.000 0.000 0.311 74 T C 0.521 175.227 174.700 0.009 0.000 1.307 74 T CA 0.228 62.337 62.100 0.016 0.000 1.019 74 T CB 1.960 70.843 68.868 0.025 0.000 1.264 74 T HN 0.254 nan 8.240 nan 0.000 0.497 75 T N -0.568 113.988 114.554 0.003 0.000 3.054 75 T HA 0.215 4.565 4.350 -0.000 0.000 0.255 75 T C 1.424 176.117 174.700 -0.011 0.000 1.035 75 T CA 0.254 62.353 62.100 -0.002 0.000 0.941 75 T CB -1.460 67.408 68.868 -0.000 0.000 1.026 75 T HN 0.969 nan 8.240 nan 0.000 0.533 76 C N 1.976 121.269 119.300 -0.012 0.000 2.692 76 C HA 0.375 4.835 4.460 -0.000 0.000 0.409 76 C C -2.311 172.646 174.990 -0.054 0.000 1.284 76 C CA -2.015 56.989 59.018 -0.024 0.000 1.909 76 C CB -0.643 27.093 27.740 -0.007 0.000 2.713 76 C HN 0.228 nan 8.230 nan 0.000 0.649 77 P HA 0.265 nan 4.420 nan 0.000 0.262 77 P C -0.483 176.715 177.300 -0.170 0.000 1.182 77 P CA 0.654 63.693 63.100 -0.102 0.000 0.761 77 P CB 0.107 31.742 31.700 -0.108 0.000 0.795 78 I N 3.371 123.840 120.570 -0.167 0.000 2.382 78 I HA 0.254 4.424 4.170 -0.000 0.000 0.286 78 I C -0.425 175.526 176.117 -0.275 0.000 1.002 78 I CA -0.893 60.248 61.300 -0.265 0.000 1.135 78 I CB 1.668 39.508 38.000 -0.266 0.000 1.288 78 I HN -0.032 nan 8.210 nan 0.000 0.448 79 V N 7.004 126.708 119.914 -0.351 0.000 2.384 79 V HA 0.356 4.476 4.120 -0.000 0.000 0.287 79 V C -0.318 175.711 176.094 -0.108 0.000 1.020 79 V CA -0.597 61.598 62.300 -0.175 0.000 0.850 79 V CB 1.119 32.826 31.823 -0.193 0.000 0.987 79 V HN 0.428 nan 8.190 nan 0.000 0.436 83 Y N 1.260 121.579 120.300 0.031 0.000 2.420 83 Y HA 0.451 5.001 4.550 -0.000 0.000 0.292 83 Y C 1.440 177.395 175.900 0.092 0.000 1.119 83 Y CA 0.088 58.220 58.100 0.053 0.000 1.229 83 Y CB 0.280 38.756 38.460 0.026 0.000 1.026 83 Y HN 0.458 nan 8.280 nan 0.000 0.554 84 I N 2.069 122.788 120.570 0.249 0.000 2.742 84 I HA -0.188 3.982 4.170 -0.000 0.000 0.287 84 I C 0.710 176.980 176.117 0.255 0.000 1.186 84 I CA 0.763 62.204 61.300 0.235 0.000 1.417 84 I CB 0.177 38.324 38.000 0.245 0.000 1.377 84 I HN 0.272 nan 8.210 nan 0.000 0.556 85 N N 5.007 123.800 118.700 0.155 0.000 2.338 85 N HA 0.090 4.830 4.740 -0.000 0.000 0.251 85 N C -0.118 175.394 175.510 0.003 0.000 1.199 85 N CA -0.163 52.926 53.050 0.066 0.000 0.879 85 N CB 0.233 38.755 38.487 0.059 0.000 1.159 85 N HN 0.502 nan 8.380 nan 0.000 0.514 86 E N 0.306 120.528 120.200 0.036 0.000 2.373 86 E HA 0.079 4.429 4.350 -0.000 0.000 0.267 86 E C 0.684 177.251 176.600 -0.055 0.000 1.032 86 E CA -0.090 56.316 56.400 0.011 0.000 0.889 86 E CB 0.800 30.535 29.700 0.059 0.000 0.984 86 E HN 0.078 nan 8.360 nan 0.000 0.425 87 D N 2.108 122.472 120.400 -0.059 0.000 2.117 87 D HA -0.148 4.492 4.640 -0.000 0.000 0.198 87 D C 1.350 177.607 176.300 -0.071 0.000 0.982 87 D CA 0.910 54.859 54.000 -0.085 0.000 0.828 87 D CB 0.212 40.975 40.800 -0.061 0.000 0.967 87 D HN 0.374 nan 8.370 nan 0.000 0.464 88 Q N 0.427 120.198 119.800 -0.049 0.000 2.124 88 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 88 Q C 2.185 178.157 176.000 -0.045 0.000 0.977 88 Q CA 0.657 56.423 55.803 -0.062 0.000 0.850 88 Q CB -0.522 28.171 28.738 -0.075 0.000 0.901 88 Q HN 0.178 nan 8.270 nan 0.000 0.429 89 S N 0.195 115.925 115.700 0.050 0.000 2.348 89 S HA -0.099 4.371 4.470 -0.000 0.000 0.221 89 S C 2.008 176.800 174.600 0.320 0.000 1.033 89 S CA 0.905 59.285 58.200 0.300 0.000 1.010 89 S CB -0.150 63.311 63.200 0.434 0.000 0.891 89 S HN 0.335 nan 8.310 nan 0.000 0.442 90 I N 1.282 121.844 120.570 -0.013 0.000 2.142 90 I HA -0.184 3.986 4.170 -0.000 0.000 0.240 90 I C 2.385 178.498 176.117 -0.006 0.000 1.078 90 I CA 1.142 62.323 61.300 -0.198 0.000 1.343 90 I CB -0.500 37.184 38.000 -0.528 0.000 1.046 90 I HN 0.302 nan 8.210 nan 0.000 0.405 91 L N 0.530 121.735 121.223 -0.030 0.000 1.990 91 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 91 L C 2.418 179.301 176.870 0.022 0.000 1.072 91 L CA 2.014 56.847 54.840 -0.010 0.000 0.755 91 L CB -0.852 41.186 42.059 -0.035 0.000 0.889 91 L HN 0.419 nan 8.230 nan 0.000 0.432 92 N N -0.434 118.266 118.700 -0.001 0.000 2.007 92 N HA -0.271 4.469 4.740 -0.000 0.000 0.197 92 N C 1.899 177.511 175.510 0.169 0.000 1.050 92 N CA 1.480 54.508 53.050 -0.037 0.000 0.856 92 N CB -0.073 38.197 38.487 -0.362 0.000 1.050 92 N HN 0.330 nan 8.380 nan 0.000 0.423 93 A N 1.492 124.527 122.820 0.359 0.000 1.884 93 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 93 A C 2.318 180.036 177.584 0.225 0.000 1.197 93 A CA 1.499 53.648 52.037 0.187 0.000 0.637 93 A CB -1.130 17.495 19.000 -0.624 0.000 0.827 93 A HN 0.410 nan 8.150 nan 0.000 0.450 94 L N -1.016 120.317 121.223 0.182 0.000 2.042 94 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 94 L C 2.284 179.251 176.870 0.162 0.000 1.076 94 L CA 1.885 56.843 54.840 0.197 0.000 0.749 94 L CB -0.717 41.422 42.059 0.134 0.000 0.893 94 L HN 0.441 nan 8.230 nan 0.000 0.432 95 N N -0.683 118.091 118.700 0.125 0.000 2.381 95 N HA -0.125 4.615 4.740 -0.000 0.000 0.182 95 N C 1.713 177.292 175.510 0.114 0.000 1.025 95 N CA 1.035 54.142 53.050 0.094 0.000 0.888 95 N CB -0.012 38.508 38.487 0.055 0.000 0.965 95 N HN 0.136 nan 8.380 nan 0.000 0.438 96 S N -1.246 114.557 115.700 0.172 0.000 2.561 96 S HA 0.184 4.654 4.470 -0.000 0.000 0.225 96 S C 1.324 176.022 174.600 0.163 0.000 0.977 96 S CA 0.717 59.027 58.200 0.183 0.000 0.926 96 S CB 0.288 63.654 63.200 0.277 0.000 0.769 96 S HN 0.588 nan 8.310 nan 0.000 0.533 97 G N 0.675 109.573 108.800 0.164 0.000 2.155 97 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.130 97 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.130 97 G C 0.127 175.105 174.900 0.131 0.000 1.027 97 G CA -0.547 44.625 45.100 0.119 0.000 0.705 97 G HN 0.696 nan 8.290 nan 0.000 0.496 98 G N -0.468 108.477 108.800 0.242 0.000 2.444 98 G HA2 0.497 4.457 3.960 -0.000 0.000 0.268 98 G HA3 0.497 4.457 3.960 -0.000 0.000 0.268 98 G C 0.267 175.276 174.900 0.182 0.000 1.203 98 G CA 0.103 45.379 45.100 0.294 0.000 0.835 98 G HN 0.038 nan 8.290 nan 0.000 0.543 99 D N -0.700 119.769 120.400 0.115 0.000 2.389 99 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 99 D C -0.095 176.268 176.300 0.106 0.000 1.055 99 D CA 0.632 54.678 54.000 0.077 0.000 0.856 99 D CB 0.896 41.703 40.800 0.012 0.000 0.957 99 D HN 0.373 nan 8.370 nan 0.000 0.509 100 D N -1.186 119.317 120.400 0.171 0.000 2.728 100 D HA 0.107 4.747 4.640 -0.000 0.000 0.249 100 D C -1.933 174.564 176.300 0.328 0.000 1.225 100 D CA -0.528 53.593 54.000 0.202 0.000 0.748 100 D CB 1.020 41.901 40.800 0.135 0.000 1.326 100 D HN -0.127 nan 8.370 nan 0.000 0.426 101 Y N 1.922 122.309 120.300 0.144 0.000 2.331 101 Y HA 0.556 5.106 4.550 -0.000 0.000 0.326 101 Y C -1.154 174.797 175.900 0.085 0.000 1.020 101 Y CA -0.726 57.456 58.100 0.136 0.000 1.136 101 Y CB 1.010 39.500 38.460 0.050 0.000 1.157 101 Y HN 0.264 nan 8.280 nan 0.000 0.444 102 L N 7.064 128.454 121.223 0.278 0.000 2.341 102 L HA 0.513 4.853 4.340 -0.000 0.000 0.278 102 L C -0.932 176.017 176.870 0.131 0.000 1.005 102 L CA -1.133 53.815 54.840 0.180 0.000 0.818 102 L CB 1.760 43.876 42.059 0.094 0.000 1.259 102 L HN 0.529 nan 8.230 nan 0.000 0.418 103 I N 2.639 123.273 120.570 0.106 0.000 2.472 103 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 103 I C 0.358 176.396 176.117 -0.132 0.000 1.016 103 I CA 0.037 61.355 61.300 0.031 0.000 1.348 103 I CB 1.004 39.043 38.000 0.065 0.000 1.417 103 I HN 0.480 nan 8.210 nan 0.000 0.521 104 K N 6.716 126.898 120.400 -0.363 0.000 2.087 104 K HA 0.457 4.777 4.320 -0.000 0.000 0.255 104 K C -2.317 174.016 176.600 -0.444 0.000 0.988 104 K CA -1.541 54.367 56.287 -0.631 0.000 0.915 104 K CB 0.238 31.957 32.500 -1.302 0.000 1.043 104 K HN 0.382 nan 8.250 nan 0.000 0.457 105 P HA 0.038 nan 4.420 nan 0.000 0.271 105 P C -0.722 176.483 177.300 -0.158 0.000 1.218 105 P CA -0.005 62.998 63.100 -0.163 0.000 0.780 105 P CB 0.571 32.281 31.700 0.016 0.000 0.901 106 L N 2.761 123.875 121.223 -0.181 0.000 2.349 106 L HA 0.249 4.589 4.340 -0.000 0.000 0.275 106 L C 1.233 178.009 176.870 -0.157 0.000 1.115 106 L CA -0.425 54.314 54.840 -0.168 0.000 0.820 106 L CB 0.166 42.099 42.059 -0.210 0.000 1.135 106 L HN 0.430 nan 8.230 nan 0.000 0.445 107 N N 3.638 122.259 118.700 -0.132 0.000 2.469 107 N HA 0.152 4.892 4.740 -0.000 0.000 0.239 107 N C 0.855 176.244 175.510 -0.202 0.000 1.053 107 N CA -0.147 52.823 53.050 -0.134 0.000 0.937 107 N CB 1.033 39.476 38.487 -0.074 0.000 1.163 107 N HN 0.609 nan 8.380 nan 0.000 0.509 108 L N 1.930 122.937 121.223 -0.360 0.000 2.043 108 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 108 L C 1.940 178.541 176.870 -0.448 0.000 1.075 108 L CA 1.148 55.582 54.840 -0.677 0.000 0.752 108 L CB -0.239 40.977 42.059 -1.406 0.000 0.891 108 L HN 0.486 nan 8.230 nan 0.000 0.432 109 E N 0.325 120.401 120.200 -0.206 0.000 2.077 109 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 109 E C 2.291 178.968 176.600 0.128 0.000 0.989 109 E CA 1.201 57.674 56.400 0.122 0.000 0.800 109 E CB -0.145 29.629 29.700 0.123 0.000 0.746 109 E HN 0.547 nan 8.360 nan 0.000 0.452 110 I N 0.853 121.445 120.570 0.036 0.000 2.252 110 I HA -0.237 3.932 4.170 -0.000 0.000 0.245 110 I C 2.671 178.825 176.117 0.062 0.000 1.102 110 I CA 0.542 61.867 61.300 0.041 0.000 1.385 110 I CB -0.260 37.748 38.000 0.013 0.000 1.064 110 I HN 0.075 nan 8.210 nan 0.000 0.414 111 L N 0.239 121.486 121.223 0.040 0.000 1.989 111 L HA -0.315 4.025 4.340 -0.000 0.000 0.211 111 L C 2.777 179.774 176.870 0.211 0.000 1.071 111 L CA 1.861 56.751 54.840 0.083 0.000 0.749 111 L CB -0.648 41.389 42.059 -0.038 0.000 0.890 111 L HN 0.194 nan 8.230 nan 0.000 0.431 112 Y N 0.800 121.178 120.300 0.130 0.000 2.165 112 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 112 Y C 2.355 178.349 175.900 0.156 0.000 1.155 112 Y CA 1.333 59.569 58.100 0.228 0.000 1.164 112 Y CB -0.868 37.846 38.460 0.423 0.000 0.978 112 Y HN 0.322 nan 8.280 nan 0.000 0.513 113 A N 0.210 123.027 122.820 -0.004 0.000 1.940 113 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 113 A C 2.302 179.835 177.584 -0.085 0.000 1.176 113 A CA 2.001 53.964 52.037 -0.124 0.000 0.631 113 A CB -0.579 18.412 19.000 -0.016 0.000 0.814 113 A HN 0.516 nan 8.150 nan 0.000 0.446 114 K N -0.625 119.779 120.400 0.007 0.000 2.228 114 K HA 0.030 4.350 4.320 -0.000 0.000 0.202 114 K C 1.855 178.473 176.600 0.030 0.000 1.051 114 K CA 0.949 57.254 56.287 0.029 0.000 0.960 114 K CB -0.162 32.382 32.500 0.074 0.000 0.743 114 K HN 0.326 nan 8.250 nan 0.000 0.458 115 V N 1.874 121.828 119.914 0.067 0.000 2.261 115 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 115 V C 2.034 178.119 176.094 -0.015 0.000 1.047 115 V CA 1.747 64.098 62.300 0.085 0.000 1.015 115 V CB -0.347 31.619 31.823 0.239 0.000 0.642 115 V HN 0.293 nan 8.190 nan 0.000 0.446 116 K N 0.215 120.533 120.400 -0.136 0.000 2.044 116 K HA -0.237 4.083 4.320 -0.000 0.000 0.210 116 K C 2.309 178.860 176.600 -0.081 0.000 1.049 116 K CA 1.714 57.906 56.287 -0.159 0.000 0.927 116 K CB -0.548 31.772 32.500 -0.300 0.000 0.713 116 K HN 0.484 nan 8.250 nan 0.000 0.443 117 A N 1.482 124.261 122.820 -0.069 0.000 1.883 117 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 117 A C 2.153 179.723 177.584 -0.023 0.000 1.186 117 A CA 1.552 53.567 52.037 -0.037 0.000 0.624 117 A CB -0.663 18.323 19.000 -0.023 0.000 0.822 117 A HN 0.216 nan 8.150 nan 0.000 0.444 118 I N -0.376 120.183 120.570 -0.019 0.000 2.252 118 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 118 I C 2.313 178.419 176.117 -0.019 0.000 1.102 118 I CA 1.028 62.317 61.300 -0.019 0.000 1.385 118 I CB -0.350 37.633 38.000 -0.029 0.000 1.064 118 I HN 0.288 nan 8.210 nan 0.000 0.414 119 L N 0.133 121.346 121.223 -0.017 0.000 2.131 119 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 119 L C 2.763 179.626 176.870 -0.011 0.000 1.092 119 L CA 1.173 56.007 54.840 -0.010 0.000 0.759 119 L CB -0.641 41.419 42.059 0.002 0.000 0.903 119 L HN 0.225 nan 8.230 nan 0.000 0.435 120 R N 0.050 120.540 120.500 -0.017 0.000 2.088 120 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 120 R C 1.227 177.521 176.300 -0.010 0.000 1.136 120 R CA 1.096 57.187 56.100 -0.015 0.000 0.926 120 R CB -0.234 30.054 30.300 -0.019 0.000 0.837 120 R HN 0.370 nan 8.270 nan 0.000 0.429 124 S N 0.000 115.698 115.700 -0.004 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 124 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517