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 1ib1_1_E DATA FIRST_RESID 18 DATA SEQUENCE SGIPGSPGRQ RRHXLPANEF RCLTPEDAAG VFEIEREAFI SVSGNCPLNL DATA SEQUENCE DEVQHFLTLC PELSLGWFVE GRLVAFIIGS LWDEERLTQE SLALHRPRGH DATA SEQUENCE SAHLHALAVH RSFRQQGKGS VLLWRYLHHV GAQPAVRRAV LMCEDALVPF DATA SEQUENCE YQRFGFHPAG PCAIVVGSLT FTEMHCSLR 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.575 174.600 -0.042 0.000 1.055 18 S CA 0.000 58.174 58.200 -0.043 0.000 1.107 18 S CB 0.000 63.150 63.200 -0.084 0.000 0.593 19 G N 3.485 112.268 108.800 -0.029 0.000 2.255 19 G HA2 0.304 4.264 3.960 -0.000 0.000 0.267 19 G HA3 0.304 4.264 3.960 -0.000 0.000 0.267 19 G C 0.023 174.907 174.900 -0.027 0.000 1.177 19 G CA 0.161 45.246 45.100 -0.024 0.000 1.027 19 G HN 0.632 nan 8.290 nan 0.000 0.437 20 I N 5.188 125.743 120.570 -0.026 0.000 2.412 20 I HA 0.180 4.350 4.170 -0.000 0.000 0.279 20 I C -2.110 173.996 176.117 -0.018 0.000 1.063 20 I CA -1.929 59.356 61.300 -0.025 0.000 1.193 20 I CB 1.389 39.373 38.000 -0.028 0.000 1.370 20 I HN 0.244 nan 8.210 nan 0.000 0.479 21 P HA 0.084 nan 4.420 nan 0.000 0.261 21 P C 1.040 178.334 177.300 -0.010 0.000 1.173 21 P CA 0.907 64.000 63.100 -0.011 0.000 0.760 21 P CB 0.603 32.298 31.700 -0.009 0.000 0.783 22 G N 2.060 110.854 108.800 -0.009 0.000 2.241 22 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.244 22 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.244 22 G C 0.364 175.258 174.900 -0.009 0.000 0.998 22 G CA 0.085 45.180 45.100 -0.008 0.000 0.621 22 G HN 0.574 nan 8.290 nan 0.000 0.519 23 S N 1.642 117.336 115.700 -0.011 0.000 2.399 23 S HA 0.530 5.000 4.470 -0.000 0.000 0.215 23 S C -1.001 173.591 174.600 -0.013 0.000 1.456 23 S CA -0.413 57.780 58.200 -0.012 0.000 1.199 23 S CB 2.027 65.219 63.200 -0.014 0.000 1.063 23 S HN 0.144 nan 8.310 nan 0.000 0.476 24 P HA -0.123 nan 4.420 nan 0.000 0.215 24 P C 1.462 178.756 177.300 -0.010 0.000 1.163 24 P CA 1.164 64.258 63.100 -0.009 0.000 0.894 24 P CB 0.158 31.854 31.700 -0.007 0.000 0.791 25 G N -2.177 106.617 108.800 -0.010 0.000 3.042 25 G HA2 0.007 3.967 3.960 -0.000 0.000 0.212 25 G HA3 0.007 3.967 3.960 -0.000 0.000 0.212 25 G C 0.356 175.248 174.900 -0.014 0.000 1.166 25 G CA -0.116 44.978 45.100 -0.010 0.000 0.767 25 G HN 0.169 nan 8.290 nan 0.000 0.546 26 R N 1.124 121.613 120.500 -0.017 0.000 2.357 26 R HA 0.368 4.708 4.340 -0.000 0.000 0.296 26 R C 0.382 176.661 176.300 -0.034 0.000 1.052 26 R CA -0.324 55.762 56.100 -0.024 0.000 0.988 26 R CB 0.629 30.915 30.300 -0.023 0.000 1.025 26 R HN 0.413 nan 8.270 nan 0.000 0.469 27 Q N 2.344 122.117 119.800 -0.045 0.000 2.241 27 Q HA 0.357 4.697 4.340 -0.000 0.000 0.254 27 Q C -0.498 175.440 176.000 -0.103 0.000 0.917 27 Q CA -0.825 54.935 55.803 -0.072 0.000 0.919 27 Q CB 1.923 30.617 28.738 -0.073 0.000 1.237 27 Q HN 0.421 nan 8.270 nan 0.000 0.434 28 R N 1.656 122.081 120.500 -0.125 0.000 2.594 28 R HA 0.125 4.465 4.340 -0.000 0.000 0.272 28 R C -0.377 175.782 176.300 -0.235 0.000 1.074 28 R CA -0.408 55.610 56.100 -0.136 0.000 1.105 28 R CB 0.647 30.884 30.300 -0.105 0.000 1.008 28 R HN 0.727 nan 8.270 nan 0.000 0.472 29 R N 2.079 122.479 120.500 -0.167 0.000 2.784 29 R HA 0.100 4.440 4.340 -0.000 0.000 0.266 29 R C -0.027 176.155 176.300 -0.196 0.000 1.044 29 R CA 0.169 56.167 56.100 -0.170 0.000 1.151 29 R CB 0.115 30.381 30.300 -0.057 0.000 1.037 29 R HN 0.525 nan 8.270 nan 0.000 0.478 33 P HA 0.642 nan 4.420 nan 0.000 0.297 33 P C -1.047 176.260 177.300 0.011 0.000 1.303 33 P CA -0.579 62.522 63.100 0.001 0.000 0.753 33 P CB 1.305 32.988 31.700 -0.030 0.000 1.281 34 A N 0.354 123.178 122.820 0.007 0.000 3.007 34 A HA 0.485 4.805 4.320 -0.000 0.000 0.314 34 A C -0.889 176.700 177.584 0.007 0.000 1.153 34 A CA -0.566 51.483 52.037 0.021 0.000 0.780 34 A CB -0.828 18.188 19.000 0.026 0.000 1.258 34 A HN 0.616 nan 8.150 nan 0.000 0.460 35 N N 1.218 119.926 118.700 0.012 0.000 3.886 35 N HA -0.131 4.609 4.740 -0.000 0.000 0.294 35 N C -0.473 174.911 175.510 -0.210 0.000 2.109 35 N CA 1.943 54.955 53.050 -0.063 0.000 2.630 35 N CB -0.232 38.246 38.487 -0.014 0.000 0.502 35 N HN 0.992 nan 8.380 nan 0.000 0.624 36 E N 0.549 120.549 120.200 -0.333 0.000 2.437 36 E HA 0.632 4.982 4.350 -0.000 0.000 0.280 36 E C -1.462 174.881 176.600 -0.429 0.000 1.044 36 E CA -0.848 55.379 56.400 -0.287 0.000 0.826 36 E CB 1.101 30.731 29.700 -0.117 0.000 1.358 36 E HN 0.168 nan 8.360 nan 0.000 0.459 37 F N 0.461 120.350 119.950 -0.102 0.000 2.467 37 F HA 0.563 5.090 4.527 -0.000 0.000 0.336 37 F C 0.182 176.000 175.800 0.032 0.000 1.123 37 F CA -0.487 57.508 58.000 -0.008 0.000 0.964 37 F CB 1.934 40.888 39.000 -0.077 0.000 1.136 37 F HN 0.268 nan 8.300 nan 0.000 0.447 38 R N 1.516 122.199 120.500 0.305 0.000 2.774 38 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 38 R C -1.628 174.800 176.300 0.213 0.000 1.000 38 R CA -0.939 55.254 56.100 0.155 0.000 0.906 38 R CB 1.572 31.824 30.300 -0.080 0.000 1.227 38 R HN 0.523 nan 8.270 nan 0.000 0.468 39 C N 2.045 121.412 119.300 0.112 0.000 2.601 39 C HA 0.318 4.778 4.460 -0.000 0.000 0.409 39 C C 0.673 175.770 174.990 0.178 0.000 1.293 39 C CA -0.434 58.666 59.018 0.137 0.000 2.101 39 C CB -0.417 27.392 27.740 0.114 0.000 2.639 39 C HN 0.493 nan 8.230 nan 0.000 0.592 40 L N 3.212 124.556 121.223 0.202 0.000 2.418 40 L HA 0.440 4.780 4.340 -0.000 0.000 0.265 40 L C 0.923 177.866 176.870 0.122 0.000 1.143 40 L CA 0.119 55.083 54.840 0.205 0.000 0.809 40 L CB 0.677 42.838 42.059 0.170 0.000 1.124 40 L HN 0.804 nan 8.230 nan 0.000 0.456 41 T N -2.091 112.525 114.554 0.105 0.000 2.952 41 T HA 0.378 4.728 4.350 -0.000 0.000 0.286 41 T C -2.140 172.586 174.700 0.043 0.000 1.024 41 T CA -2.048 60.086 62.100 0.058 0.000 1.029 41 T CB 1.866 70.757 68.868 0.038 0.000 1.094 41 T HN 0.267 nan 8.240 nan 0.000 0.515 42 P HA -0.055 nan 4.420 nan 0.000 0.219 42 P C 0.957 178.263 177.300 0.011 0.000 1.146 42 P CA 0.932 64.039 63.100 0.011 0.000 0.808 42 P CB 0.032 31.735 31.700 0.005 0.000 0.779 43 E N -0.809 119.402 120.200 0.019 0.000 2.274 43 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 43 E C 1.311 177.931 176.600 0.033 0.000 0.996 43 E CA 0.843 57.256 56.400 0.021 0.000 0.840 43 E CB -0.850 28.862 29.700 0.021 0.000 0.772 43 E HN 0.329 nan 8.360 nan 0.000 0.491 44 D N -0.033 120.396 120.400 0.048 0.000 2.349 44 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 44 D C 1.487 177.786 176.300 -0.002 0.000 1.029 44 D CA 0.566 54.599 54.000 0.055 0.000 0.879 44 D CB 0.256 41.124 40.800 0.114 0.000 0.906 44 D HN 0.173 nan 8.370 nan 0.000 0.528 45 A N 1.356 124.170 122.820 -0.011 0.000 1.902 45 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 45 A C 2.378 179.959 177.584 -0.005 0.000 1.181 45 A CA 1.771 53.788 52.037 -0.035 0.000 0.623 45 A CB -0.441 18.539 19.000 -0.033 0.000 0.818 45 A HN 0.245 nan 8.150 nan 0.000 0.443 46 A N -0.499 122.332 122.820 0.019 0.000 1.902 46 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 46 A C 2.389 180.014 177.584 0.068 0.000 1.181 46 A CA 1.954 54.028 52.037 0.060 0.000 0.623 46 A CB -1.342 17.687 19.000 0.047 0.000 0.818 46 A HN 0.756 nan 8.150 nan 0.000 0.443 47 G N -0.909 107.908 108.800 0.028 0.000 2.422 47 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.218 47 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.218 47 G C 1.463 176.344 174.900 -0.031 0.000 1.140 47 G CA 1.104 46.214 45.100 0.017 0.000 0.775 47 G HN 0.307 nan 8.290 nan 0.000 0.545 48 V N 0.183 120.019 119.914 -0.129 0.000 2.270 48 V HA -0.070 4.050 4.120 -0.000 0.000 0.245 48 V C 2.282 178.269 176.094 -0.179 0.000 1.043 48 V CA 1.595 63.657 62.300 -0.397 0.000 1.014 48 V CB -0.610 30.851 31.823 -0.603 0.000 0.645 48 V HN 0.347 nan 8.190 nan 0.000 0.447 49 F N 1.188 121.044 119.950 -0.155 0.000 2.161 49 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 49 F C 2.431 178.233 175.800 0.005 0.000 1.089 49 F CA 1.684 59.650 58.000 -0.056 0.000 1.282 49 F CB -0.223 38.749 39.000 -0.046 0.000 1.010 49 F HN 0.159 nan 8.300 nan 0.000 0.485 50 E N 0.583 120.752 120.200 -0.052 0.000 2.058 50 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 50 E C 2.488 179.014 176.600 -0.124 0.000 0.997 50 E CA 1.770 58.112 56.400 -0.096 0.000 0.801 50 E CB -0.681 29.021 29.700 0.004 0.000 0.746 50 E HN 0.483 nan 8.360 nan 0.000 0.450 51 I N 1.038 121.591 120.570 -0.028 0.000 2.286 51 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 51 I C 2.180 178.291 176.117 -0.010 0.000 1.115 51 I CA 1.067 62.371 61.300 0.006 0.000 1.392 51 I CB -0.363 37.767 38.000 0.218 0.000 1.065 51 I HN 0.087 nan 8.210 nan 0.000 0.418 52 E N 0.729 120.957 120.200 0.048 0.000 2.204 52 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 52 E C 2.313 178.856 176.600 -0.096 0.000 0.990 52 E CA 0.796 57.282 56.400 0.142 0.000 0.821 52 E CB -0.015 29.745 29.700 0.101 0.000 0.750 52 E HN 0.473 nan 8.360 nan 0.000 0.477 53 R N 0.638 120.937 120.500 -0.335 0.000 2.066 53 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 53 R C 2.458 178.657 176.300 -0.169 0.000 1.131 53 R CA 1.075 56.995 56.100 -0.300 0.000 0.955 53 R CB -0.138 29.970 30.300 -0.321 0.000 0.851 53 R HN 0.121 nan 8.270 nan 0.000 0.432 54 E N 1.098 121.189 120.200 -0.182 0.000 2.016 54 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 54 E C 1.889 178.354 176.600 -0.224 0.000 0.985 54 E CA 1.414 57.703 56.400 -0.185 0.000 0.802 54 E CB -0.077 29.491 29.700 -0.221 0.000 0.762 54 E HN 0.255 nan 8.360 nan 0.000 0.448 55 A N -0.578 122.057 122.820 -0.309 0.000 1.972 55 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 55 A C 1.615 178.736 177.584 -0.772 0.000 1.169 55 A CA 1.562 53.257 52.037 -0.569 0.000 0.635 55 A CB -0.334 18.229 19.000 -0.728 0.000 0.810 55 A HN 0.323 nan 8.150 nan 0.000 0.446 56 F N -2.029 117.882 119.950 -0.065 0.000 2.347 56 F HA 0.288 4.815 4.527 -0.000 0.000 0.266 56 F C 1.838 177.620 175.800 -0.030 0.000 0.884 56 F CA -0.138 57.843 58.000 -0.032 0.000 1.123 56 F CB -0.340 38.657 39.000 -0.005 0.000 1.098 56 F HN -0.047 nan 8.300 nan 0.000 0.803 57 I N 0.868 121.525 120.570 0.146 0.000 2.399 57 I HA -0.303 3.867 4.170 -0.000 0.000 0.254 57 I C 2.361 178.495 176.117 0.028 0.000 1.146 57 I CA 1.825 63.167 61.300 0.069 0.000 1.412 57 I CB -0.652 37.357 38.000 0.015 0.000 1.076 57 I HN 0.285 nan 8.210 nan 0.000 0.432 58 S N -0.097 115.597 115.700 -0.010 0.000 2.461 58 S HA -0.006 4.464 4.470 -0.000 0.000 0.228 58 S C 1.733 176.323 174.600 -0.016 0.000 1.005 58 S CA 0.604 58.789 58.200 -0.026 0.000 0.942 58 S CB -0.194 62.970 63.200 -0.060 0.000 0.776 58 S HN 0.263 nan 8.310 nan 0.000 0.514 59 V N 1.779 121.692 119.914 -0.002 0.000 2.521 59 V HA 0.084 4.204 4.120 -0.000 0.000 0.239 59 V C 2.518 178.630 176.094 0.030 0.000 1.053 59 V CA 1.401 63.704 62.300 0.004 0.000 1.073 59 V CB -0.411 31.411 31.823 -0.002 0.000 0.746 59 V HN 0.669 nan 8.190 nan 0.000 0.476 60 S N -0.291 115.448 115.700 0.066 0.000 2.511 60 S HA 0.360 4.830 4.470 -0.000 0.000 0.214 60 S C 1.640 176.278 174.600 0.063 0.000 0.997 60 S CA 0.596 58.838 58.200 0.070 0.000 0.908 60 S CB 0.891 64.158 63.200 0.112 0.000 0.803 60 S HN 1.046 nan 8.310 nan 0.000 0.504 61 G N 1.581 110.420 108.800 0.065 0.000 2.162 61 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 61 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 61 G C -0.103 174.842 174.900 0.075 0.000 0.976 61 G CA 0.193 45.328 45.100 0.057 0.000 0.655 61 G HN 0.508 nan 8.290 nan 0.000 0.533 62 N N -0.749 118.011 118.700 0.100 0.000 2.455 62 N HA 0.745 5.485 4.740 -0.000 0.000 0.278 62 N C -0.332 175.253 175.510 0.125 0.000 1.291 62 N CA 0.395 53.509 53.050 0.107 0.000 0.780 62 N CB 2.505 41.056 38.487 0.108 0.000 1.520 62 N HN 0.861 nan 8.380 nan 0.000 0.486 63 C N -0.597 118.753 119.300 0.084 0.000 3.086 63 C HA 0.562 5.022 4.460 -0.000 0.000 0.311 63 C C -1.646 173.289 174.990 -0.092 0.000 1.260 63 C CA -1.324 57.693 59.018 -0.002 0.000 1.426 63 C CB 1.138 28.936 27.740 0.098 0.000 1.826 63 C HN 0.541 nan 8.230 nan 0.000 0.474 64 P HA 0.006 nan 4.420 nan 0.000 0.214 64 P C -0.267 177.004 177.300 -0.048 0.000 1.163 64 P CA 1.343 64.313 63.100 -0.217 0.000 0.889 64 P CB 0.064 31.557 31.700 -0.345 0.000 0.790 65 L N -1.510 119.720 121.223 0.012 0.000 2.431 65 L HA 0.345 4.685 4.340 -0.000 0.000 0.266 65 L C -0.207 176.746 176.870 0.138 0.000 0.978 65 L CA -1.252 53.619 54.840 0.052 0.000 0.822 65 L CB 1.977 44.065 42.059 0.048 0.000 1.310 65 L HN -0.114 nan 8.230 nan 0.000 0.409 66 N N 1.547 120.274 118.700 0.045 0.000 2.463 66 N HA 0.302 5.042 4.740 -0.000 0.000 0.270 66 N C 0.733 176.094 175.510 -0.249 0.000 1.205 66 N CA -0.796 52.205 53.050 -0.081 0.000 0.974 66 N CB 1.026 39.413 38.487 -0.168 0.000 1.197 66 N HN 0.629 nan 8.380 nan 0.000 0.504 67 L N -0.145 120.694 121.223 -0.641 0.000 2.034 67 L HA -0.311 4.029 4.340 -0.000 0.000 0.217 67 L C 1.786 178.523 176.870 -0.223 0.000 1.077 67 L CA 2.400 57.004 54.840 -0.394 0.000 0.769 67 L CB -0.715 41.050 42.059 -0.489 0.000 0.890 67 L HN 0.920 nan 8.230 nan 0.000 0.435 68 D N -1.095 119.167 120.400 -0.230 0.000 2.104 68 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 68 D C 1.955 178.160 176.300 -0.157 0.000 0.994 68 D CA 1.885 55.784 54.000 -0.168 0.000 0.830 68 D CB -0.096 40.602 40.800 -0.169 0.000 0.959 68 D HN 0.536 nan 8.370 nan 0.000 0.452 69 E N -0.342 119.750 120.200 -0.181 0.000 2.110 69 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 69 E C 2.385 178.862 176.600 -0.205 0.000 0.988 69 E CA 0.895 57.156 56.400 -0.231 0.000 0.804 69 E CB 0.083 29.666 29.700 -0.196 0.000 0.745 69 E HN 0.245 nan 8.360 nan 0.000 0.458 70 V N 1.395 121.246 119.914 -0.105 0.000 2.307 70 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 70 V C 2.303 178.371 176.094 -0.043 0.000 1.045 70 V CA 1.799 64.072 62.300 -0.046 0.000 1.024 70 V CB -0.519 31.276 31.823 -0.048 0.000 0.651 70 V HN 0.232 nan 8.190 nan 0.000 0.449 71 Q N -0.979 118.785 119.800 -0.060 0.000 2.124 71 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 71 Q C 2.287 178.271 176.000 -0.027 0.000 0.977 71 Q CA 1.868 57.648 55.803 -0.039 0.000 0.850 71 Q CB -0.333 28.377 28.738 -0.046 0.000 0.901 71 Q HN 0.775 nan 8.270 nan 0.000 0.429 72 H N -0.357 118.609 119.070 -0.174 0.000 2.267 72 H HA -0.172 4.384 4.556 -0.000 0.000 0.297 72 H C 1.682 176.929 175.328 -0.134 0.000 1.080 72 H CA 1.636 57.555 56.048 -0.214 0.000 1.278 72 H CB -0.013 29.512 29.762 -0.395 0.000 1.365 72 H HN 0.205 nan 8.280 nan 0.000 0.489 73 F N 1.064 120.852 119.950 -0.271 0.000 2.216 73 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 73 F C 2.773 178.434 175.800 -0.231 0.000 1.085 73 F CA 0.684 58.481 58.000 -0.337 0.000 1.326 73 F CB -0.664 38.178 39.000 -0.263 0.000 1.027 73 F HN 0.155 nan 8.300 nan 0.000 0.497 74 L N -1.132 120.112 121.223 0.036 0.000 2.291 74 L HA -0.144 4.196 4.340 -0.000 0.000 0.214 74 L C 2.046 178.910 176.870 -0.009 0.000 1.120 74 L CA 1.254 56.105 54.840 0.020 0.000 0.799 74 L CB -0.881 41.192 42.059 0.023 0.000 0.925 74 L HN 0.135 nan 8.230 nan 0.000 0.446 75 T N -0.528 114.001 114.554 -0.041 0.000 2.939 75 T HA -0.026 4.324 4.350 -0.000 0.000 0.254 75 T C 1.910 176.578 174.700 -0.053 0.000 1.041 75 T CA 0.470 62.550 62.100 -0.034 0.000 1.142 75 T CB 0.092 68.946 68.868 -0.023 0.000 0.874 75 T HN 0.150 nan 8.240 nan 0.000 0.452 76 L N 1.215 122.363 121.223 -0.126 0.000 2.044 76 L HA 0.034 4.374 4.340 -0.000 0.000 0.205 76 L C 0.703 177.494 176.870 -0.133 0.000 1.075 76 L CA 1.031 55.796 54.840 -0.124 0.000 0.747 76 L CB 0.117 42.026 42.059 -0.251 0.000 0.903 76 L HN 0.473 nan 8.230 nan 0.000 0.435 77 C N -3.394 115.797 119.300 -0.182 0.000 3.517 77 C HA 0.379 4.839 4.460 -0.000 0.000 0.202 77 C C -1.102 173.843 174.990 -0.076 0.000 1.370 77 C CA -1.481 57.413 59.018 -0.206 0.000 1.308 77 C CB -0.303 27.092 27.740 -0.574 0.000 1.840 77 C HN 0.146 nan 8.230 nan 0.000 0.525 78 P HA -0.179 nan 4.420 nan 0.000 0.222 78 P C 1.505 178.868 177.300 0.104 0.000 1.147 78 P CA 1.844 64.974 63.100 0.050 0.000 0.790 78 P CB 0.224 31.953 31.700 0.049 0.000 0.780 79 E N 0.635 120.891 120.200 0.094 0.000 2.418 79 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 79 E C 1.433 178.156 176.600 0.206 0.000 1.026 79 E CA 0.568 57.068 56.400 0.167 0.000 0.862 79 E CB -0.923 28.829 29.700 0.087 0.000 0.799 79 E HN 0.345 nan 8.360 nan 0.000 0.518 80 L N 1.786 123.089 121.223 0.134 0.000 2.791 80 L HA 0.167 4.506 4.340 -0.000 0.000 0.239 80 L C 0.573 177.657 176.870 0.356 0.000 1.203 80 L CA -0.229 54.715 54.840 0.172 0.000 1.002 80 L CB 0.175 42.269 42.059 0.060 0.000 1.295 80 L HN 0.055 nan 8.230 nan 0.000 0.504 81 S N -0.253 115.652 115.700 0.342 0.000 2.634 81 S HA 0.844 5.314 4.470 -0.000 0.000 0.296 81 S C -1.000 173.809 174.600 0.349 0.000 1.104 81 S CA -0.739 57.662 58.200 0.335 0.000 0.920 81 S CB 2.941 66.257 63.200 0.192 0.000 1.111 81 S HN 0.014 nan 8.310 nan 0.000 0.493 82 L N 0.534 121.950 121.223 0.322 0.000 2.592 82 L HA 0.770 5.110 4.340 -0.000 0.000 0.258 82 L C -0.484 176.565 176.870 0.299 0.000 0.926 82 L CA 0.284 55.306 54.840 0.303 0.000 0.885 82 L CB 1.684 43.963 42.059 0.367 0.000 1.380 82 L HN 1.194 nan 8.230 nan 0.000 0.415 83 G N 2.216 111.202 108.800 0.311 0.000 2.571 83 G HA2 0.448 4.408 3.960 -0.000 0.000 0.304 83 G HA3 0.448 4.408 3.960 -0.000 0.000 0.304 83 G C -2.280 172.689 174.900 0.116 0.000 1.314 83 G CA -0.493 44.694 45.100 0.146 0.000 0.975 83 G HN 0.595 nan 8.290 nan 0.000 0.485 84 W N 3.503 124.657 121.300 -0.244 0.000 2.332 84 W HA 0.620 5.280 4.660 -0.000 0.000 0.306 84 W C -1.846 174.392 176.519 -0.468 0.000 1.149 84 W CA -1.982 55.094 57.345 -0.448 0.000 1.271 84 W CB 0.633 29.847 29.460 -0.410 0.000 1.243 84 W HN 0.213 nan 8.180 nan 0.000 0.459 85 F N 5.577 125.521 119.950 -0.010 0.000 2.361 85 F HA 0.220 4.747 4.527 -0.000 0.000 0.364 85 F C 0.305 176.140 175.800 0.059 0.000 1.117 85 F CA -0.756 57.251 58.000 0.011 0.000 1.071 85 F CB 1.072 40.038 39.000 -0.056 0.000 1.188 85 F HN -0.175 nan 8.300 nan 0.000 0.464 86 V N 4.263 124.292 119.914 0.192 0.000 2.356 86 V HA 0.066 4.185 4.120 -0.000 0.000 0.258 86 V C 0.330 176.491 176.094 0.112 0.000 1.065 86 V CA -0.472 61.923 62.300 0.159 0.000 0.935 86 V CB -0.143 31.681 31.823 0.001 0.000 1.061 86 V HN 0.833 nan 8.190 nan 0.000 0.484 87 E N 4.215 124.480 120.200 0.109 0.000 2.269 87 E HA -0.307 4.043 4.350 -0.000 0.000 0.223 87 E C 1.274 177.917 176.600 0.072 0.000 1.244 87 E CA 0.521 56.965 56.400 0.075 0.000 0.713 87 E CB -1.264 28.477 29.700 0.068 0.000 1.178 87 E HN 1.307 nan 8.360 nan 0.000 0.370 88 G N 0.302 109.163 108.800 0.103 0.000 2.195 88 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.246 88 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.246 88 G C 0.257 175.277 174.900 0.200 0.000 0.984 88 G CA 0.286 45.451 45.100 0.108 0.000 0.633 88 G HN 0.374 nan 8.290 nan 0.000 0.525 89 R N 0.227 120.823 120.500 0.159 0.000 2.346 89 R HA 0.635 4.975 4.340 -0.000 0.000 0.311 89 R C -0.336 175.950 176.300 -0.025 0.000 0.983 89 R CA -0.919 55.226 56.100 0.075 0.000 0.880 89 R CB 0.651 30.945 30.300 -0.010 0.000 1.100 89 R HN 0.217 nan 8.270 nan 0.000 0.453 90 L N 6.689 127.842 121.223 -0.117 0.000 2.315 90 L HA 0.119 4.459 4.340 -0.000 0.000 0.283 90 L C 0.366 177.041 176.870 -0.325 0.000 1.089 90 L CA 0.393 54.958 54.840 -0.458 0.000 0.833 90 L CB 1.517 43.326 42.059 -0.417 0.000 1.170 90 L HN 0.666 nan 8.230 nan 0.000 0.442 91 V N 2.186 121.846 119.914 -0.422 0.000 3.502 91 V HA 0.804 4.924 4.120 -0.000 0.000 0.288 91 V C 0.368 176.299 176.094 -0.272 0.000 1.461 91 V CA 0.445 62.455 62.300 -0.484 0.000 1.029 91 V CB -0.216 30.859 31.823 -1.247 0.000 0.843 91 V HN 0.888 nan 8.190 nan 0.000 0.438 92 A N 1.045 123.758 122.820 -0.179 0.000 2.566 92 A HA 0.849 5.169 4.320 -0.000 0.000 0.297 92 A C -1.163 176.433 177.584 0.020 0.000 1.059 92 A CA -0.398 51.575 52.037 -0.106 0.000 0.691 92 A CB 1.492 20.414 19.000 -0.130 0.000 1.282 92 A HN 1.205 nan 8.150 nan 0.000 0.401 93 F N -0.276 119.655 119.950 -0.031 0.000 2.692 93 F HA 0.933 5.460 4.527 -0.000 0.000 0.320 93 F C -1.212 174.576 175.800 -0.021 0.000 1.123 93 F CA -1.528 56.462 58.000 -0.016 0.000 0.961 93 F CB 1.369 40.352 39.000 -0.027 0.000 1.383 93 F HN 0.405 nan 8.300 nan 0.000 0.483 94 I N 3.263 123.964 120.570 0.219 0.000 2.611 94 I HA 0.293 4.463 4.170 -0.000 0.000 0.287 94 I C -1.479 174.693 176.117 0.091 0.000 1.184 94 I CA -0.555 60.726 61.300 -0.032 0.000 1.054 94 I CB 1.895 39.615 38.000 -0.467 0.000 1.257 94 I HN 0.437 nan 8.210 nan 0.000 0.435 95 I N 4.983 125.647 120.570 0.156 0.000 2.336 95 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 95 I C 0.633 176.762 176.117 0.019 0.000 0.991 95 I CA -0.053 61.311 61.300 0.107 0.000 1.227 95 I CB 1.163 39.240 38.000 0.128 0.000 1.366 95 I HN 0.648 nan 8.210 nan 0.000 0.466 96 G N 3.817 112.624 108.800 0.012 0.000 2.949 96 G HA2 0.807 4.767 3.960 -0.000 0.000 0.285 96 G HA3 0.807 4.767 3.960 -0.000 0.000 0.285 96 G C -1.079 173.689 174.900 -0.221 0.000 1.395 96 G CA -0.381 44.742 45.100 0.039 0.000 0.901 96 G HN 0.715 nan 8.290 nan 0.000 0.519 97 S N -1.708 113.934 115.700 -0.097 0.000 2.636 97 S HA 0.633 5.103 4.470 -0.000 0.000 0.266 97 S C -1.455 173.285 174.600 0.233 0.000 1.147 97 S CA -0.852 57.291 58.200 -0.096 0.000 0.815 97 S CB 0.848 63.766 63.200 -0.470 0.000 1.119 97 S HN 0.655 nan 8.310 nan 0.000 0.470 98 L N 1.573 123.071 121.223 0.458 0.000 2.325 98 L HA 0.585 4.925 4.340 -0.000 0.000 0.279 98 L C -0.459 176.629 176.870 0.363 0.000 1.054 98 L CA -0.529 54.498 54.840 0.313 0.000 0.804 98 L CB 1.308 43.494 42.059 0.213 0.000 1.200 98 L HN 0.741 nan 8.230 nan 0.000 0.436 99 W N 3.482 124.773 121.300 -0.014 0.000 2.781 99 W HA 0.264 4.924 4.660 -0.000 0.000 0.345 99 W C -0.849 175.576 176.519 -0.157 0.000 1.085 99 W CA -0.711 56.596 57.345 -0.062 0.000 1.198 99 W CB 2.290 31.670 29.460 -0.134 0.000 1.423 99 W HN 0.646 nan 8.180 nan 0.000 0.532 100 D N 1.228 121.076 120.400 -0.919 0.000 2.696 100 D HA 0.206 4.846 4.640 -0.000 0.000 0.269 100 D C -0.575 175.424 176.300 -0.501 0.000 1.319 100 D CA -0.025 53.674 54.000 -0.502 0.000 0.826 100 D CB 0.334 40.956 40.800 -0.297 0.000 1.086 100 D HN 0.353 nan 8.370 nan 0.000 0.481 101 E N -0.371 119.316 120.200 -0.856 0.000 2.416 101 E HA 0.180 4.530 4.350 -0.000 0.000 0.273 101 E C 0.396 176.976 176.600 -0.035 0.000 0.935 101 E CA -0.830 55.359 56.400 -0.351 0.000 0.784 101 E CB 2.258 31.785 29.700 -0.289 0.000 1.301 101 E HN -0.213 nan 8.360 nan 0.000 0.454 102 E N 0.747 120.978 120.200 0.051 0.000 2.031 102 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 102 E C 0.125 176.787 176.600 0.102 0.000 0.994 102 E CA 1.348 57.780 56.400 0.052 0.000 0.800 102 E CB 0.380 30.109 29.700 0.048 0.000 0.752 102 E HN 0.246 nan 8.360 nan 0.000 0.447 103 R N 0.179 120.807 120.500 0.213 0.000 2.643 103 R HA 0.409 4.749 4.340 -0.000 0.000 0.272 103 R C 0.150 176.656 176.300 0.344 0.000 0.995 103 R CA -0.700 55.559 56.100 0.264 0.000 1.032 103 R CB 0.677 31.096 30.300 0.198 0.000 1.126 103 R HN 0.048 nan 8.270 nan 0.000 0.505 104 L N 1.174 122.471 121.223 0.124 0.000 2.395 104 L HA 0.313 4.653 4.340 -0.000 0.000 0.269 104 L C 0.962 177.773 176.870 -0.098 0.000 1.133 104 L CA -0.107 54.610 54.840 -0.205 0.000 0.812 104 L CB 1.209 43.042 42.059 -0.378 0.000 1.125 104 L HN 0.776 nan 8.230 nan 0.000 0.452 105 T N -1.719 112.701 114.554 -0.224 0.000 2.910 105 T HA 0.238 4.588 4.350 -0.000 0.000 0.287 105 T C 0.380 175.009 174.700 -0.118 0.000 1.050 105 T CA -0.712 61.354 62.100 -0.057 0.000 1.011 105 T CB 1.839 70.772 68.868 0.107 0.000 1.195 105 T HN 0.470 nan 8.240 nan 0.000 0.540 106 Q N 0.808 120.592 119.800 -0.027 0.000 2.030 106 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 106 Q C 2.091 178.076 176.000 -0.026 0.000 0.986 106 Q CA 2.726 58.521 55.803 -0.014 0.000 0.843 106 Q CB -0.610 28.140 28.738 0.020 0.000 0.904 106 Q HN 0.934 nan 8.270 nan 0.000 0.420 107 E N -0.491 119.708 120.200 -0.001 0.000 2.267 107 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 107 E C 1.542 178.132 176.600 -0.015 0.000 0.998 107 E CA 1.326 57.743 56.400 0.029 0.000 0.830 107 E CB -0.414 29.343 29.700 0.095 0.000 0.751 107 E HN 0.404 nan 8.360 nan 0.000 0.491 108 S N 0.866 116.408 115.700 -0.263 0.000 2.507 108 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 108 S C 1.872 176.477 174.600 0.009 0.000 0.988 108 S CA 0.444 58.334 58.200 -0.517 0.000 0.944 108 S CB -0.389 61.782 63.200 -1.716 0.000 0.762 108 S HN 0.256 nan 8.310 nan 0.000 0.526 109 L N 0.463 121.740 121.223 0.090 0.000 2.083 109 L HA 0.003 4.343 4.340 -0.000 0.000 0.209 109 L C 2.443 179.535 176.870 0.370 0.000 1.083 109 L CA 1.430 56.425 54.840 0.259 0.000 0.752 109 L CB -0.500 41.636 42.059 0.128 0.000 0.899 109 L HN 0.533 nan 8.230 nan 0.000 0.433 110 A N -0.995 121.972 122.820 0.246 0.000 2.535 110 A HA 0.415 4.735 4.320 -0.000 0.000 0.273 110 A C 0.349 178.127 177.584 0.325 0.000 1.267 110 A CA -0.278 51.859 52.037 0.167 0.000 0.940 110 A CB 0.141 19.133 19.000 -0.013 0.000 1.101 110 A HN 0.186 nan 8.150 nan 0.000 0.521 111 L N 0.146 121.660 121.223 0.486 0.000 2.346 111 L HA 0.489 4.829 4.340 -0.000 0.000 0.274 111 L C -0.495 176.765 176.870 0.650 0.000 1.007 111 L CA -0.985 54.161 54.840 0.511 0.000 0.818 111 L CB 1.863 44.180 42.059 0.430 0.000 1.284 111 L HN 0.450 nan 8.230 nan 0.000 0.424 112 H N 3.364 122.717 119.070 0.472 0.000 2.658 112 H HA 0.444 5.000 4.556 -0.000 0.000 0.337 112 H C -1.183 174.311 175.328 0.276 0.000 1.009 112 H CA -0.777 55.481 56.048 0.350 0.000 1.231 112 H CB 1.011 30.956 29.762 0.305 0.000 1.508 112 H HN 0.284 nan 8.280 nan 0.000 0.517 113 R N 6.397 126.828 120.500 -0.115 0.000 2.247 113 R HA 0.196 4.536 4.340 -0.000 0.000 0.329 113 R C -2.150 173.926 176.300 -0.373 0.000 1.014 113 R CA -2.221 53.770 56.100 -0.181 0.000 0.907 113 R CB 0.742 31.023 30.300 -0.032 0.000 1.146 113 R HN 0.616 nan 8.270 nan 0.000 0.499 114 P HA -0.177 nan 4.420 nan 0.000 0.217 114 P C 0.421 177.672 177.300 -0.082 0.000 1.158 114 P CA 1.563 64.514 63.100 -0.249 0.000 0.887 114 P CB 0.241 31.873 31.700 -0.113 0.000 0.792 115 R N -0.470 119.989 120.500 -0.069 0.000 2.423 115 R HA 0.252 4.592 4.340 -0.000 0.000 0.248 115 R C 1.249 177.546 176.300 -0.005 0.000 1.019 115 R CA -0.135 55.948 56.100 -0.029 0.000 1.119 115 R CB -0.468 29.812 30.300 -0.033 0.000 1.176 115 R HN 0.179 nan 8.270 nan 0.000 0.526 116 G N 0.524 109.318 108.800 -0.010 0.000 2.651 116 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.260 116 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.260 116 G C 0.444 175.396 174.900 0.086 0.000 1.216 116 G CA -0.411 44.705 45.100 0.027 0.000 0.913 116 G HN 0.493 nan 8.290 nan 0.000 0.535 117 H N -2.487 116.551 119.070 -0.052 0.000 3.233 117 H HA 0.296 4.852 4.556 -0.000 0.000 0.263 117 H C -0.113 175.206 175.328 -0.015 0.000 1.168 117 H CA -0.078 55.945 56.048 -0.041 0.000 1.159 117 H CB 0.188 29.909 29.762 -0.068 0.000 1.593 117 H HN 0.202 nan 8.280 nan 0.000 0.580 118 S N 1.031 116.479 115.700 -0.419 0.000 2.502 118 S HA 0.664 5.134 4.470 -0.000 0.000 0.304 118 S C -0.190 174.399 174.600 -0.018 0.000 1.097 118 S CA -0.442 57.625 58.200 -0.222 0.000 1.045 118 S CB 2.110 65.122 63.200 -0.314 0.000 1.019 118 S HN 0.555 nan 8.310 nan 0.000 0.481 119 A N 2.597 125.441 122.820 0.041 0.000 2.376 119 A HA 0.289 4.609 4.320 -0.000 0.000 0.298 119 A C -0.061 177.641 177.584 0.197 0.000 1.271 119 A CA -0.276 51.837 52.037 0.127 0.000 0.926 119 A CB -0.441 18.626 19.000 0.112 0.000 1.141 119 A HN 0.968 nan 8.150 nan 0.000 0.539 120 H N 3.652 122.743 119.070 0.035 0.000 2.846 120 H HA 0.351 4.907 4.556 -0.000 0.000 0.278 120 H C -1.052 174.163 175.328 -0.189 0.000 1.117 120 H CA -0.894 55.078 56.048 -0.127 0.000 1.406 120 H CB 0.347 29.960 29.762 -0.248 0.000 1.445 120 H HN 0.489 nan 8.280 nan 0.000 0.469 121 L N 6.984 128.177 121.223 -0.051 0.000 2.363 121 L HA 0.010 4.350 4.340 -0.000 0.000 0.286 121 L C 1.421 178.059 176.870 -0.386 0.000 1.106 121 L CA 0.032 54.753 54.840 -0.198 0.000 0.859 121 L CB 0.205 42.142 42.059 -0.203 0.000 1.223 121 L HN 0.767 nan 8.230 nan 0.000 0.446 122 H N 2.401 121.216 119.070 -0.424 0.000 2.395 122 H HA 0.243 4.799 4.556 -0.000 0.000 0.299 122 H C 0.547 175.722 175.328 -0.255 0.000 1.070 122 H CA 0.916 56.718 56.048 -0.409 0.000 1.356 122 H CB 0.543 30.110 29.762 -0.325 0.000 1.401 122 H HN 0.623 nan 8.280 nan 0.000 0.524 123 A N 0.682 123.479 122.820 -0.037 0.000 2.574 123 A HA 0.494 4.814 4.320 -0.000 0.000 0.297 123 A C -1.828 175.737 177.584 -0.032 0.000 1.062 123 A CA -0.593 51.429 52.037 -0.025 0.000 0.686 123 A CB 2.008 21.100 19.000 0.154 0.000 1.285 123 A HN 0.122 nan 8.150 nan 0.000 0.403 124 L N 1.347 122.504 121.223 -0.109 0.000 2.476 124 L HA 0.923 5.262 4.340 -0.000 0.000 0.269 124 L C -0.494 176.215 176.870 -0.269 0.000 0.965 124 L CA 0.153 54.838 54.840 -0.259 0.000 0.845 124 L CB 1.482 43.458 42.059 -0.138 0.000 1.259 124 L HN 1.749 nan 8.230 nan 0.000 0.403 125 A N 4.021 126.405 122.820 -0.727 0.000 2.574 125 A HA 0.859 5.179 4.320 -0.000 0.000 0.297 125 A C -1.849 175.435 177.584 -0.501 0.000 1.062 125 A CA -0.554 51.158 52.037 -0.542 0.000 0.686 125 A CB 1.918 20.674 19.000 -0.407 0.000 1.285 125 A HN 0.569 nan 8.150 nan 0.000 0.403 126 V N 2.713 122.456 119.914 -0.286 0.000 2.604 126 V HA 0.357 4.477 4.120 -0.000 0.000 0.305 126 V C 0.155 176.211 176.094 -0.064 0.000 1.043 126 V CA -0.749 61.451 62.300 -0.166 0.000 0.888 126 V CB 1.658 33.400 31.823 -0.135 0.000 0.995 126 V HN 0.984 nan 8.190 nan 0.000 0.429 127 H N 4.807 123.837 119.070 -0.067 0.000 3.001 127 H HA 0.034 4.590 4.556 -0.000 0.000 0.334 127 H C 1.544 176.913 175.328 0.068 0.000 1.034 127 H CA 0.671 56.744 56.048 0.042 0.000 1.420 127 H CB 0.863 30.713 29.762 0.146 0.000 1.405 127 H HN 0.774 nan 8.280 nan 0.000 0.593 128 R N 2.191 122.672 120.500 -0.033 0.000 2.154 128 R HA -0.123 4.217 4.340 -0.000 0.000 0.248 128 R C 1.401 177.747 176.300 0.076 0.000 1.155 128 R CA 1.895 57.981 56.100 -0.023 0.000 0.979 128 R CB -0.336 29.877 30.300 -0.145 0.000 0.869 128 R HN 0.278 nan 8.270 nan 0.000 0.452 129 S N -0.296 115.578 115.700 0.290 0.000 2.603 129 S HA 0.135 4.605 4.470 -0.000 0.000 0.220 129 S C 0.056 174.294 174.600 -0.604 0.000 0.967 129 S CA 0.307 58.392 58.200 -0.193 0.000 0.920 129 S CB 0.040 63.017 63.200 -0.372 0.000 0.773 129 S HN 0.348 nan 8.310 nan 0.000 0.529 130 F N 0.720 120.645 119.950 -0.043 0.000 2.838 130 F HA 0.347 4.874 4.527 -0.000 0.000 0.329 130 F C 0.850 176.557 175.800 -0.155 0.000 1.116 130 F CA -0.816 57.097 58.000 -0.146 0.000 1.155 130 F CB 0.300 39.161 39.000 -0.232 0.000 1.106 130 F HN -0.155 nan 8.300 nan 0.000 0.538 131 R N 0.788 121.294 120.500 0.011 0.000 2.726 131 R HA 0.160 4.500 4.340 -0.000 0.000 0.272 131 R C 0.460 176.719 176.300 -0.069 0.000 1.097 131 R CA -0.182 55.885 56.100 -0.055 0.000 1.198 131 R CB 0.130 30.376 30.300 -0.089 0.000 1.114 131 R HN 0.080 nan 8.270 nan 0.000 0.550 132 Q N -0.070 119.683 119.800 -0.077 0.000 2.480 132 Q HA -0.250 4.090 4.340 -0.000 0.000 0.265 132 Q C 0.023 176.005 176.000 -0.030 0.000 1.072 132 Q CA 1.345 57.113 55.803 -0.058 0.000 1.018 132 Q CB -1.661 27.039 28.738 -0.065 0.000 1.433 132 Q HN 0.734 nan 8.270 nan 0.000 0.513 133 Q N -1.398 118.386 119.800 -0.028 0.000 2.217 133 Q HA 0.359 4.699 4.340 -0.000 0.000 0.217 133 Q C 1.253 177.267 176.000 0.022 0.000 0.844 133 Q CA 0.388 56.183 55.803 -0.015 0.000 0.957 133 Q CB 0.970 29.682 28.738 -0.044 0.000 1.127 133 Q HN 0.556 nan 8.270 nan 0.000 0.503 134 G N 1.540 110.371 108.800 0.051 0.000 2.176 134 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.253 134 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.253 134 G C 0.887 175.887 174.900 0.167 0.000 0.979 134 G CA 0.606 45.790 45.100 0.139 0.000 0.641 134 G HN 0.278 nan 8.290 nan 0.000 0.530 135 K N 0.301 120.700 120.400 -0.001 0.000 2.209 135 K HA 0.074 4.394 4.320 -0.000 0.000 0.204 135 K C 2.700 179.351 176.600 0.084 0.000 1.048 135 K CA 1.158 57.347 56.287 -0.163 0.000 0.940 135 K CB -0.312 31.765 32.500 -0.705 0.000 0.729 135 K HN 0.392 nan 8.250 nan 0.000 0.451 136 G N 0.331 109.185 108.800 0.090 0.000 2.403 136 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 136 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 136 G C 1.461 176.522 174.900 0.268 0.000 1.154 136 G CA 0.529 45.710 45.100 0.135 0.000 0.784 136 G HN 0.160 nan 8.290 nan 0.000 0.538 137 S N 0.139 116.078 115.700 0.399 0.000 2.368 137 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 137 S C 2.498 177.453 174.600 0.593 0.000 1.029 137 S CA 1.030 59.563 58.200 0.556 0.000 0.988 137 S CB -0.219 63.364 63.200 0.638 0.000 0.838 137 S HN 0.166 nan 8.310 nan 0.000 0.462 138 V N 2.279 122.547 119.914 0.590 0.000 2.407 138 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 138 V C 2.177 178.618 176.094 0.578 0.000 1.055 138 V CA 1.361 64.049 62.300 0.647 0.000 1.049 138 V CB -0.617 31.708 31.823 0.837 0.000 0.662 138 V HN 0.429 nan 8.190 nan 0.000 0.455 139 L N -0.708 120.890 121.223 0.624 0.000 2.027 139 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 139 L C 2.432 179.495 176.870 0.321 0.000 1.074 139 L CA 1.813 56.989 54.840 0.559 0.000 0.745 139 L CB -0.258 42.102 42.059 0.502 0.000 0.898 139 L HN 0.359 nan 8.230 nan 0.000 0.433 140 L N -0.548 120.783 121.223 0.179 0.000 2.017 140 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 140 L C 2.139 179.111 176.870 0.170 0.000 1.073 140 L CA 2.005 56.840 54.840 -0.009 0.000 0.745 140 L CB -0.914 40.825 42.059 -0.533 0.000 0.894 140 L HN 0.252 nan 8.230 nan 0.000 0.432 141 W N -0.186 121.278 121.300 0.274 0.000 2.333 141 W HA -0.293 4.367 4.660 -0.000 0.000 0.316 141 W C 2.927 179.628 176.519 0.304 0.000 1.215 141 W CA 1.273 58.824 57.345 0.343 0.000 1.278 141 W CB -0.171 29.505 29.460 0.361 0.000 1.154 141 W HN 0.071 nan 8.180 nan 0.000 0.486 142 R N -0.408 120.352 120.500 0.434 0.000 2.096 142 R HA -0.270 4.070 4.340 -0.000 0.000 0.240 142 R C 2.122 178.573 176.300 0.251 0.000 1.139 142 R CA 2.175 58.361 56.100 0.142 0.000 0.952 142 R CB -1.373 28.719 30.300 -0.346 0.000 0.854 142 R HN 0.363 nan 8.270 nan 0.000 0.436 143 Y N 0.152 120.552 120.300 0.166 0.000 2.293 143 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 143 Y C 1.609 177.628 175.900 0.198 0.000 1.137 143 Y CA 1.552 59.765 58.100 0.189 0.000 1.202 143 Y CB -0.006 38.544 38.460 0.151 0.000 0.990 143 Y HN 0.043 nan 8.280 nan 0.000 0.537 144 L N -0.994 120.393 121.223 0.273 0.000 2.201 144 L HA -0.218 4.122 4.340 -0.000 0.000 0.212 144 L C 2.313 179.174 176.870 -0.015 0.000 1.105 144 L CA 0.974 55.873 54.840 0.099 0.000 0.775 144 L CB -0.598 41.529 42.059 0.113 0.000 0.913 144 L HN 0.356 nan 8.230 nan 0.000 0.440 145 H N -1.877 117.274 119.070 0.135 0.000 2.372 145 H HA -0.129 4.426 4.556 -0.000 0.000 0.301 145 H C 2.160 177.507 175.328 0.031 0.000 1.065 145 H CA 1.539 57.633 56.048 0.078 0.000 1.364 145 H CB 0.005 29.812 29.762 0.075 0.000 1.406 145 H HN 0.377 nan 8.280 nan 0.000 0.521 146 H N 1.466 120.563 119.070 0.045 0.000 2.290 146 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 146 H C 2.250 177.506 175.328 -0.120 0.000 1.087 146 H CA 2.699 58.720 56.048 -0.045 0.000 1.291 146 H CB -0.291 29.432 29.762 -0.066 0.000 1.369 146 H HN 0.158 nan 8.280 nan 0.000 0.492 147 V N -1.774 117.942 119.914 -0.329 0.000 2.719 147 V HA 0.132 4.251 4.120 -0.000 0.000 0.252 147 V C 2.477 178.444 176.094 -0.213 0.000 1.065 147 V CA 1.443 63.514 62.300 -0.381 0.000 1.086 147 V CB -1.083 30.466 31.823 -0.457 0.000 0.700 147 V HN 0.503 nan 8.190 nan 0.000 0.467 148 G N 0.214 108.928 108.800 -0.143 0.000 2.448 148 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.219 148 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.219 148 G C 1.638 176.498 174.900 -0.065 0.000 1.127 148 G CA 0.967 46.013 45.100 -0.089 0.000 0.766 148 G HN 0.847 nan 8.290 nan 0.000 0.552 149 A N -0.079 122.700 122.820 -0.067 0.000 2.066 149 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 149 A C 1.481 179.022 177.584 -0.071 0.000 1.157 149 A CA 0.389 52.396 52.037 -0.050 0.000 0.670 149 A CB -0.115 18.862 19.000 -0.038 0.000 0.804 149 A HN 0.469 nan 8.150 nan 0.000 0.453 150 Q N 0.048 119.781 119.800 -0.111 0.000 2.281 150 Q HA 0.163 4.503 4.340 -0.000 0.000 0.267 150 Q C -1.812 174.156 176.000 -0.054 0.000 1.053 150 Q CA -1.731 54.016 55.803 -0.093 0.000 0.905 150 Q CB 0.477 29.139 28.738 -0.126 0.000 1.195 150 Q HN 0.195 nan 8.270 nan 0.000 0.398 151 P HA -0.253 nan 4.420 nan 0.000 0.224 151 P C 0.153 177.446 177.300 -0.012 0.000 1.138 151 P CA 1.326 64.413 63.100 -0.021 0.000 0.780 151 P CB 0.307 31.997 31.700 -0.017 0.000 0.755 152 A N -2.305 120.510 122.820 -0.008 0.000 2.226 152 A HA 0.148 4.468 4.320 -0.000 0.000 0.207 152 A C 0.650 178.249 177.584 0.026 0.000 1.293 152 A CA 0.028 52.071 52.037 0.010 0.000 0.968 152 A CB 0.169 19.179 19.000 0.016 0.000 1.044 152 A HN -0.033 nan 8.150 nan 0.000 0.493 153 V N 2.227 122.141 119.914 0.000 0.000 2.341 153 V HA 0.111 4.231 4.120 -0.000 0.000 0.248 153 V C 1.110 177.199 176.094 -0.010 0.000 1.107 153 V CA 0.217 62.512 62.300 -0.009 0.000 1.069 153 V CB -0.449 31.348 31.823 -0.043 0.000 1.177 153 V HN 0.488 nan 8.190 nan 0.000 0.492 154 R N 2.722 123.233 120.500 0.018 0.000 2.254 154 R HA 0.278 4.618 4.340 -0.000 0.000 0.195 154 R C 1.026 177.322 176.300 -0.006 0.000 0.957 154 R CA 0.209 56.317 56.100 0.012 0.000 1.024 154 R CB 0.531 30.855 30.300 0.039 0.000 0.952 154 R HN 0.587 nan 8.270 nan 0.000 0.484 155 R N -0.318 120.170 120.500 -0.019 0.000 2.781 155 R HA 0.633 4.973 4.340 -0.000 0.000 0.269 155 R C -1.983 174.292 176.300 -0.043 0.000 1.025 155 R CA -0.652 55.421 56.100 -0.045 0.000 0.914 155 R CB 1.948 32.220 30.300 -0.046 0.000 1.236 155 R HN 0.059 nan 8.270 nan 0.000 0.465 156 A N 1.258 124.054 122.820 -0.041 0.000 2.414 156 A HA 0.668 4.988 4.320 -0.000 0.000 0.306 156 A C -1.189 176.510 177.584 0.191 0.000 1.054 156 A CA -0.579 51.498 52.037 0.067 0.000 0.724 156 A CB 1.654 20.680 19.000 0.044 0.000 1.267 156 A HN 0.569 nan 8.150 nan 0.000 0.418 157 V N 0.138 120.197 119.914 0.243 0.000 2.841 157 V HA 0.935 5.055 4.120 -0.000 0.000 0.310 157 V C -0.906 175.275 176.094 0.145 0.000 1.090 157 V CA -0.814 61.636 62.300 0.249 0.000 0.930 157 V CB 0.923 32.816 31.823 0.116 0.000 1.014 157 V HN 1.824 nan 8.190 nan 0.000 0.425 158 L N 1.625 122.855 121.223 0.012 0.000 2.671 158 L HA 0.887 5.227 4.340 -0.000 0.000 0.259 158 L C -0.762 175.962 176.870 -0.244 0.000 1.021 158 L CA -0.969 53.753 54.840 -0.197 0.000 0.871 158 L CB 2.189 43.949 42.059 -0.498 0.000 1.472 158 L HN 1.121 nan 8.230 nan 0.000 0.410 159 M N 1.311 120.741 119.600 -0.283 0.000 2.535 159 M HA 0.944 5.424 4.480 -0.000 0.000 0.314 159 M C -0.837 175.294 176.300 -0.283 0.000 1.153 159 M CA -0.350 54.811 55.300 -0.232 0.000 0.924 159 M CB 2.092 34.562 32.600 -0.216 0.000 1.710 159 M HN 1.117 nan 8.290 nan 0.000 0.451 160 C N -0.017 119.241 119.300 -0.070 0.000 3.318 160 C HA 0.721 5.181 4.460 -0.000 0.000 0.322 160 C C -0.616 174.560 174.990 0.309 0.000 1.398 160 C CA -0.827 58.241 59.018 0.084 0.000 1.339 160 C CB 1.893 29.736 27.740 0.172 0.000 1.668 160 C HN 1.034 nan 8.230 nan 0.000 0.462 161 E N 0.948 121.362 120.200 0.358 0.000 2.349 161 E HA 0.152 4.502 4.350 -0.000 0.000 0.262 161 E C -0.080 176.620 176.600 0.167 0.000 1.088 161 E CA -0.341 56.221 56.400 0.268 0.000 0.899 161 E CB 0.804 30.630 29.700 0.210 0.000 1.044 161 E HN 0.628 nan 8.360 nan 0.000 0.420 162 D N 1.389 121.853 120.400 0.105 0.000 2.149 162 D HA -0.236 4.404 4.640 -0.000 0.000 0.194 162 D C 1.761 178.110 176.300 0.082 0.000 1.001 162 D CA 2.136 56.186 54.000 0.083 0.000 0.849 162 D CB -0.177 40.652 40.800 0.049 0.000 0.939 162 D HN 0.628 nan 8.370 nan 0.000 0.449 163 A N 0.685 123.545 122.820 0.066 0.000 1.948 163 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 163 A C 2.336 179.952 177.584 0.053 0.000 1.177 163 A CA 1.058 53.121 52.037 0.044 0.000 0.636 163 A CB -0.698 18.313 19.000 0.018 0.000 0.815 163 A HN 0.261 nan 8.150 nan 0.000 0.449 164 L N -0.483 120.794 121.223 0.090 0.000 2.554 164 L HA -0.019 4.321 4.340 -0.000 0.000 0.226 164 L C 2.105 179.098 176.870 0.205 0.000 1.137 164 L CA -0.129 54.773 54.840 0.104 0.000 0.863 164 L CB -0.101 42.046 42.059 0.147 0.000 0.985 164 L HN 0.200 nan 8.230 nan 0.000 0.451 165 V N 0.915 120.947 119.914 0.196 0.000 2.287 165 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 165 V C -0.159 176.037 176.094 0.169 0.000 1.053 165 V CA 2.084 64.504 62.300 0.200 0.000 1.027 165 V CB -1.290 30.615 31.823 0.137 0.000 0.646 165 V HN 0.369 nan 8.190 nan 0.000 0.447 166 P HA -0.146 nan 4.420 nan 0.000 0.220 166 P C 1.613 178.986 177.300 0.122 0.000 1.148 166 P CA 1.200 64.363 63.100 0.106 0.000 0.803 166 P CB -0.080 31.671 31.700 0.085 0.000 0.782 167 F N -0.694 119.227 119.950 -0.048 0.000 2.084 167 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 167 F C 1.864 177.672 175.800 0.013 0.000 1.111 167 F CA 1.480 59.420 58.000 -0.101 0.000 1.224 167 F CB -1.021 37.802 39.000 -0.296 0.000 0.991 167 F HN -0.152 nan 8.300 nan 0.000 0.471 168 Y N 0.971 121.281 120.300 0.016 0.000 2.403 168 Y HA -0.156 4.394 4.550 -0.000 0.000 0.291 168 Y C 2.455 178.431 175.900 0.126 0.000 1.143 168 Y CA 1.373 59.431 58.100 -0.070 0.000 1.257 168 Y CB -1.107 37.199 38.460 -0.257 0.000 0.984 168 Y HN 0.281 nan 8.280 nan 0.000 0.550 169 Q N -0.229 119.669 119.800 0.163 0.000 2.291 169 Q HA -0.114 4.226 4.340 -0.000 0.000 0.205 169 Q C 1.828 177.803 176.000 -0.042 0.000 0.970 169 Q CA 0.696 56.532 55.803 0.056 0.000 0.876 169 Q CB -0.097 28.663 28.738 0.036 0.000 0.935 169 Q HN 0.502 nan 8.270 nan 0.000 0.455 170 R N -0.434 119.975 120.500 -0.151 0.000 2.316 170 R HA -0.039 4.301 4.340 -0.000 0.000 0.202 170 R C 0.605 176.520 176.300 -0.643 0.000 1.029 170 R CA 0.712 56.571 56.100 -0.402 0.000 1.018 170 R CB 0.140 30.077 30.300 -0.605 0.000 0.888 170 R HN 0.251 nan 8.270 nan 0.000 0.471 171 F N -1.100 118.688 119.950 -0.270 0.000 2.682 171 F HA 0.339 4.866 4.527 -0.000 0.000 0.308 171 F C 1.481 177.083 175.800 -0.329 0.000 1.093 171 F CA 0.242 57.904 58.000 -0.563 0.000 1.244 171 F CB 1.155 39.786 39.000 -0.615 0.000 1.052 171 F HN 0.126 nan 8.300 nan 0.000 0.573 172 G N -0.173 108.588 108.800 -0.066 0.000 2.201 172 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.212 172 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.212 172 G C 0.203 174.883 174.900 -0.366 0.000 0.994 172 G CA -0.731 44.255 45.100 -0.189 0.000 0.644 172 G HN 0.114 nan 8.290 nan 0.000 0.508 173 F N 2.333 122.172 119.950 -0.185 0.000 2.506 173 F HA 0.562 5.089 4.527 -0.000 0.000 0.351 173 F C 1.218 176.833 175.800 -0.310 0.000 1.136 173 F CA 0.225 58.138 58.000 -0.144 0.000 1.298 173 F CB 0.564 39.538 39.000 -0.043 0.000 1.145 173 F HN 0.058 nan 8.300 nan 0.000 0.593 174 H N 1.205 120.407 119.070 0.219 0.000 2.637 174 H HA 0.285 4.840 4.556 -0.000 0.000 0.363 174 H C -2.465 172.905 175.328 0.070 0.000 1.131 174 H CA -2.157 53.967 56.048 0.125 0.000 1.183 174 H CB 1.880 31.695 29.762 0.088 0.000 1.637 174 H HN 0.182 nan 8.280 nan 0.000 0.531 175 P HA 0.064 nan 4.420 nan 0.000 0.267 175 P C -0.267 177.036 177.300 0.005 0.000 1.209 175 P CA 0.117 63.259 63.100 0.070 0.000 0.763 175 P CB 0.621 32.369 31.700 0.080 0.000 0.816 176 A N 3.667 126.427 122.820 -0.100 0.000 2.637 176 A HA 0.598 4.918 4.320 -0.000 0.000 0.293 176 A C 0.935 178.473 177.584 -0.075 0.000 1.216 176 A CA 0.239 52.176 52.037 -0.167 0.000 0.956 176 A CB -0.872 17.776 19.000 -0.586 0.000 1.174 176 A HN 0.722 nan 8.150 nan 0.000 0.525 177 G N 0.279 109.063 108.800 -0.026 0.000 2.698 177 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.233 177 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.233 177 G C -2.920 171.983 174.900 0.005 0.000 1.352 177 G CA -0.485 44.615 45.100 0.000 0.000 0.879 177 G HN 0.308 nan 8.290 nan 0.000 0.567 178 P HA 0.370 nan 4.420 nan 0.000 0.266 178 P C 0.229 177.550 177.300 0.035 0.000 1.195 178 P CA -0.129 62.987 63.100 0.028 0.000 0.768 178 P CB 0.911 32.624 31.700 0.021 0.000 0.838 179 C N 3.364 122.699 119.300 0.059 0.000 2.388 179 C HA 0.518 4.978 4.460 -0.000 0.000 0.362 179 C C 1.793 176.821 174.990 0.063 0.000 1.266 179 C CA 0.003 59.057 59.018 0.060 0.000 2.028 179 C CB -0.494 27.299 27.740 0.089 0.000 2.440 179 C HN 0.739 nan 8.230 nan 0.000 0.547 180 A N 5.215 128.062 122.820 0.045 0.000 2.239 180 A HA 0.183 4.503 4.320 -0.000 0.000 0.209 180 A C 0.712 178.322 177.584 0.043 0.000 1.171 180 A CA 0.659 52.722 52.037 0.042 0.000 0.768 180 A CB -0.404 18.621 19.000 0.042 0.000 0.790 180 A HN 0.834 nan 8.150 nan 0.000 0.478 181 I N 1.480 122.084 120.570 0.056 0.000 2.315 181 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 181 I C -0.397 175.810 176.117 0.151 0.000 1.006 181 I CA -0.774 60.569 61.300 0.071 0.000 1.265 181 I CB 1.669 39.688 38.000 0.032 0.000 1.387 181 I HN 0.055 nan 8.210 nan 0.000 0.475 182 V N 4.939 124.921 119.914 0.114 0.000 2.417 182 V HA 0.584 4.704 4.120 -0.000 0.000 0.291 182 V C -0.317 175.860 176.094 0.138 0.000 1.024 182 V CA -0.630 61.740 62.300 0.118 0.000 0.861 182 V CB 1.547 33.399 31.823 0.047 0.000 0.985 182 V HN 0.408 nan 8.190 nan 0.000 0.436 183 V N 5.774 125.813 119.914 0.209 0.000 2.350 183 V HA 0.811 4.931 4.120 -0.000 0.000 0.285 183 V C 1.222 177.383 176.094 0.112 0.000 1.014 183 V CA 0.744 63.152 62.300 0.180 0.000 0.831 183 V CB 0.219 32.205 31.823 0.272 0.000 1.000 183 V HN 1.632 nan 8.190 nan 0.000 0.433 184 G N 5.676 114.518 108.800 0.069 0.000 2.620 184 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.315 184 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.315 184 G C 0.574 175.485 174.900 0.019 0.000 1.179 184 G CA 0.513 45.638 45.100 0.043 0.000 0.971 184 G HN 0.954 nan 8.290 nan 0.000 0.544 185 S N 0.572 116.272 115.700 0.000 0.000 2.592 185 S HA 0.618 5.088 4.470 -0.000 0.000 0.243 185 S C -0.101 174.452 174.600 -0.079 0.000 1.160 185 S CA -0.228 57.955 58.200 -0.029 0.000 1.145 185 S CB 0.251 63.438 63.200 -0.021 0.000 0.909 185 S HN 0.531 nan 8.310 nan 0.000 0.487 186 L N 2.181 123.335 121.223 -0.115 0.000 2.365 186 L HA 0.612 4.951 4.340 -0.000 0.000 0.273 186 L C 0.031 176.577 176.870 -0.540 0.000 1.000 186 L CA -0.407 54.236 54.840 -0.329 0.000 0.819 186 L CB 2.202 44.076 42.059 -0.308 0.000 1.284 186 L HN 0.209 nan 8.230 nan 0.000 0.418 187 T N -1.036 113.108 114.554 -0.683 0.000 2.885 187 T HA 0.790 5.140 4.350 -0.000 0.000 0.285 187 T C -0.642 173.585 174.700 -0.789 0.000 1.019 187 T CA -0.604 61.177 62.100 -0.531 0.000 1.010 187 T CB 1.554 70.290 68.868 -0.218 0.000 1.022 187 T HN 0.173 nan 8.240 nan 0.000 0.466 188 F N -0.543 119.403 119.950 -0.007 0.000 2.650 188 F HA 0.634 5.161 4.527 -0.000 0.000 0.320 188 F C 0.455 176.246 175.800 -0.014 0.000 1.091 188 F CA -1.189 56.806 58.000 -0.008 0.000 0.962 188 F CB 1.843 40.831 39.000 -0.019 0.000 1.363 188 F HN 0.496 nan 8.300 nan 0.000 0.482 189 T N 0.249 114.921 114.554 0.197 0.000 2.837 189 T HA 0.262 4.612 4.350 -0.000 0.000 0.285 189 T C -0.585 174.141 174.700 0.044 0.000 0.984 189 T CA -0.599 61.555 62.100 0.090 0.000 1.049 189 T CB 1.271 70.184 68.868 0.075 0.000 0.947 189 T HN 0.527 nan 8.240 nan 0.000 0.472 190 E N 2.619 122.811 120.200 -0.013 0.000 2.301 190 E HA 0.349 4.699 4.350 -0.000 0.000 0.275 190 E C -0.672 175.840 176.600 -0.147 0.000 1.030 190 E CA -0.611 55.738 56.400 -0.084 0.000 0.852 190 E CB 0.474 30.113 29.700 -0.101 0.000 1.060 190 E HN 0.341 nan 8.360 nan 0.000 0.401 191 M N 3.219 122.745 119.600 -0.123 0.000 2.395 191 M HA 0.324 4.804 4.480 -0.000 0.000 0.307 191 M C -1.210 175.231 176.300 0.235 0.000 1.091 191 M CA -0.431 54.866 55.300 -0.005 0.000 0.919 191 M CB 1.668 34.231 32.600 -0.061 0.000 1.662 191 M HN 0.627 nan 8.290 nan 0.000 0.440 192 H N 0.201 119.436 119.070 0.275 0.000 2.538 192 H HA 0.557 5.113 4.556 -0.000 0.000 0.353 192 H C -1.021 174.343 175.328 0.060 0.000 1.109 192 H CA -0.751 55.409 56.048 0.187 0.000 1.192 192 H CB 2.712 32.550 29.762 0.126 0.000 1.555 192 H HN 0.755 nan 8.280 nan 0.000 0.518 193 C N 3.413 122.667 119.300 -0.077 0.000 2.383 193 C HA 0.373 4.833 4.460 -0.000 0.000 0.330 193 C C 0.251 175.120 174.990 -0.202 0.000 1.168 193 C CA -0.386 58.382 59.018 -0.415 0.000 1.374 193 C CB 0.105 27.001 27.740 -1.406 0.000 2.014 193 C HN 0.843 nan 8.230 nan 0.000 0.439 194 S N 4.451 120.108 115.700 -0.072 0.000 2.549 194 S HA 0.581 5.051 4.470 -0.000 0.000 0.279 194 S C 0.225 174.787 174.600 -0.064 0.000 1.321 194 S CA -0.027 58.150 58.200 -0.038 0.000 1.054 194 S CB 0.291 63.499 63.200 0.013 0.000 0.899 194 S HN 0.737 nan 8.310 nan 0.000 0.497 195 L N 3.439 124.631 121.223 -0.053 0.000 2.756 195 L HA 0.537 4.877 4.340 -0.000 0.000 0.220 195 L C 0.790 177.643 176.870 -0.028 0.000 1.797 195 L CA -1.215 53.593 54.840 -0.053 0.000 2.814 195 L CB -0.118 41.902 42.059 -0.065 0.000 2.634 195 L HN 0.601 nan 8.230 nan 0.000 0.723 196 R N 0.000 120.484 120.500 -0.026 0.000 2.786 196 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 196 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 196 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 196 R HN 0.000 nan 8.270 nan 0.000 0.535