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 2xbz_1_A DATA FIRST_RESID 47 DATA SEQUENCE NQNWRLLRDE SAQLRIADVL QRKEQFRPLA KRSFIFPASP QAVWLQVQLP DATA SEQUENCE AQKVPSWLWI FAPRVQYLDY YLVQDGQLVR DQHTGESXXX XXXPLPSRSY DATA SEQUENCE LFSLPVDGKP XTLYVRXTSN HPLXAWFDQI DEAGLVGL 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 47 N HA 0.000 nan 4.740 nan 0.000 0.220 47 N C 0.000 175.594 175.510 0.141 0.000 1.280 47 N CA 0.000 53.110 53.050 0.099 0.000 0.885 47 N CB 0.000 38.536 38.487 0.082 0.000 1.341 48 Q N -0.050 119.852 119.800 0.170 0.000 2.379 48 Q HA 0.398 4.738 4.340 0.000 0.000 0.278 48 Q C -0.028 176.098 176.000 0.210 0.000 1.068 48 Q CA -0.785 55.181 55.803 0.271 0.000 0.816 48 Q CB 1.577 30.550 28.738 0.391 0.000 1.387 48 Q HN 0.127 nan 8.270 nan 0.000 0.413 49 N N 0.270 119.064 118.700 0.156 0.000 2.434 49 N HA 0.026 4.766 4.740 0.000 0.000 0.196 49 N C -1.031 174.313 175.510 -0.277 0.000 1.183 49 N CA 0.341 53.307 53.050 -0.139 0.000 0.849 49 N CB 0.176 38.476 38.487 -0.312 0.000 0.992 49 N HN 0.376 nan 8.380 nan 0.000 0.460 50 W N 2.112 123.460 121.300 0.080 0.000 2.318 50 W HA 0.449 5.109 4.660 0.000 0.000 0.315 50 W C 0.311 176.902 176.519 0.120 0.000 1.033 50 W CA -0.750 56.656 57.345 0.101 0.000 1.275 50 W CB 1.032 30.621 29.460 0.215 0.000 1.250 50 W HN -0.324 nan 8.180 nan 0.000 0.421 51 R N 2.574 123.217 120.500 0.239 0.000 2.854 51 R HA 0.836 5.176 4.340 0.000 0.000 0.271 51 R C -1.612 174.920 176.300 0.387 0.000 0.996 51 R CA -1.530 54.735 56.100 0.276 0.000 0.961 51 R CB 2.302 32.736 30.300 0.223 0.000 1.182 51 R HN 0.452 nan 8.270 nan 0.000 0.479 52 L N 1.417 122.874 121.223 0.390 0.000 2.401 52 L HA 0.526 4.866 4.340 0.000 0.000 0.266 52 L C -1.704 175.212 176.870 0.077 0.000 0.991 52 L CA -0.953 54.076 54.840 0.315 0.000 0.818 52 L CB 2.205 44.398 42.059 0.223 0.000 1.321 52 L HN 0.548 nan 8.230 nan 0.000 0.413 53 L N 3.919 125.061 121.223 -0.135 0.000 2.406 53 L HA 0.610 4.950 4.340 0.000 0.000 0.272 53 L C -0.995 175.767 176.870 -0.180 0.000 0.980 53 L CA -0.269 54.325 54.840 -0.411 0.000 0.831 53 L CB 1.610 42.975 42.059 -1.156 0.000 1.253 53 L HN 0.570 nan 8.230 nan 0.000 0.406 54 R N 2.846 123.227 120.500 -0.198 0.000 2.221 54 R HA 0.368 4.708 4.340 0.000 0.000 0.327 54 R C -1.009 175.201 176.300 -0.149 0.000 1.033 54 R CA -0.598 55.369 56.100 -0.222 0.000 0.887 54 R CB 0.859 30.956 30.300 -0.338 0.000 1.057 54 R HN 0.554 nan 8.270 nan 0.000 0.455 55 D N 2.893 123.254 120.400 -0.065 0.000 2.477 55 D HA 0.060 4.700 4.640 0.000 0.000 0.239 55 D C 0.347 176.611 176.300 -0.059 0.000 1.102 55 D CA -0.346 53.635 54.000 -0.031 0.000 0.901 55 D CB 0.781 41.644 40.800 0.104 0.000 1.026 55 D HN 0.469 nan 8.370 nan 0.000 0.515 56 E N 0.977 121.121 120.200 -0.093 0.000 2.333 56 E HA -0.153 4.197 4.350 0.000 0.000 0.198 56 E C 1.468 178.032 176.600 -0.059 0.000 1.007 56 E CA 0.960 57.304 56.400 -0.093 0.000 0.845 56 E CB 0.201 29.842 29.700 -0.098 0.000 0.766 56 E HN 0.533 nan 8.360 nan 0.000 0.507 57 S N -0.241 115.433 115.700 -0.044 0.000 2.478 57 S HA 0.241 4.711 4.470 0.000 0.000 0.222 57 S C 1.559 176.150 174.600 -0.016 0.000 1.008 57 S CA 0.433 58.615 58.200 -0.031 0.000 0.928 57 S CB 0.515 63.696 63.200 -0.031 0.000 0.781 57 S HN 0.268 nan 8.310 nan 0.000 0.518 58 A N 0.017 122.837 122.820 -0.000 0.000 2.979 58 A HA -0.210 4.110 4.320 0.000 0.000 0.260 58 A C 1.447 179.054 177.584 0.037 0.000 1.282 58 A CA 1.375 53.424 52.037 0.020 0.000 0.971 58 A CB -2.177 16.819 19.000 -0.008 0.000 1.124 58 A HN 0.541 nan 8.150 nan 0.000 0.826 59 Q N -0.748 119.068 119.800 0.027 0.000 2.376 59 Q HA 0.255 4.595 4.340 0.000 0.000 0.206 59 Q C 0.889 176.909 176.000 0.034 0.000 0.921 59 Q CA 0.537 56.350 55.803 0.017 0.000 0.911 59 Q CB -0.126 28.605 28.738 -0.011 0.000 1.032 59 Q HN 0.852 nan 8.270 nan 0.000 0.510 60 L N 2.629 123.885 121.223 0.055 0.000 2.601 60 L HA -0.058 4.282 4.340 0.000 0.000 0.277 60 L C 0.593 177.535 176.870 0.119 0.000 1.219 60 L CA 0.629 55.481 54.840 0.020 0.000 0.915 60 L CB -0.030 41.988 42.059 -0.069 0.000 1.160 60 L HN -0.045 nan 8.230 nan 0.000 0.494 61 R N 2.154 122.648 120.500 -0.010 0.000 2.782 61 R HA 0.263 4.603 4.340 0.000 0.000 0.258 61 R C 1.002 177.177 176.300 -0.207 0.000 1.055 61 R CA -1.054 55.053 56.100 0.011 0.000 1.065 61 R CB 1.095 31.379 30.300 -0.026 0.000 1.172 61 R HN 0.453 nan 8.270 nan 0.000 0.510 62 I N 1.956 122.370 120.570 -0.260 0.000 2.194 62 I HA -0.297 3.874 4.170 0.000 0.000 0.246 62 I C 2.034 177.843 176.117 -0.512 0.000 1.093 62 I CA 2.062 62.998 61.300 -0.606 0.000 1.355 62 I CB -0.452 36.982 38.000 -0.944 0.000 1.046 62 I HN 0.833 nan 8.210 nan 0.000 0.413 63 A N 0.055 122.681 122.820 -0.323 0.000 1.892 63 A HA -0.266 4.054 4.320 0.000 0.000 0.218 63 A C 2.039 179.470 177.584 -0.255 0.000 1.188 63 A CA 2.262 54.150 52.037 -0.248 0.000 0.631 63 A CB -1.033 17.873 19.000 -0.158 0.000 0.822 63 A HN 0.578 nan 8.150 nan 0.000 0.447 64 D N -0.432 119.817 120.400 -0.252 0.000 2.117 64 D HA -0.102 4.538 4.640 0.000 0.000 0.197 64 D C 2.001 178.115 176.300 -0.310 0.000 0.987 64 D CA 1.461 55.320 54.000 -0.235 0.000 0.829 64 D CB -0.491 40.190 40.800 -0.198 0.000 0.961 64 D HN 0.226 nan 8.370 nan 0.000 0.460 65 V N 1.343 120.966 119.914 -0.484 0.000 2.515 65 V HA -0.162 3.958 4.120 0.000 0.000 0.250 65 V C 2.547 178.397 176.094 -0.408 0.000 1.058 65 V CA 0.813 62.773 62.300 -0.567 0.000 1.064 65 V CB -0.305 30.843 31.823 -1.126 0.000 0.675 65 V HN 0.184 nan 8.190 nan 0.000 0.461 66 L N -0.432 120.516 121.223 -0.459 0.000 2.191 66 L HA -0.164 4.176 4.340 0.000 0.000 0.212 66 L C 2.242 179.007 176.870 -0.176 0.000 1.103 66 L CA 1.007 55.652 54.840 -0.324 0.000 0.769 66 L CB -0.381 41.494 42.059 -0.306 0.000 0.908 66 L HN 0.365 nan 8.230 nan 0.000 0.438 67 Q N -0.263 119.438 119.800 -0.166 0.000 2.403 67 Q HA 0.036 4.376 4.340 0.000 0.000 0.203 67 Q C 0.913 176.866 176.000 -0.078 0.000 0.932 67 Q CA 0.557 56.294 55.803 -0.109 0.000 0.945 67 Q CB 0.289 28.962 28.738 -0.108 0.000 1.045 67 Q HN 0.402 nan 8.270 nan 0.000 0.511 68 R N -0.451 120.013 120.500 -0.061 0.000 2.659 68 R HA 0.215 4.556 4.340 0.000 0.000 0.418 68 R C 1.103 177.484 176.300 0.134 0.000 1.076 68 R CA -0.087 56.003 56.100 -0.016 0.000 1.093 68 R CB 0.582 30.820 30.300 -0.102 0.000 1.400 68 R HN 0.028 nan 8.270 nan 0.000 0.583 69 K N 1.176 121.657 120.400 0.135 0.000 2.211 69 K HA -0.186 4.134 4.320 0.000 0.000 0.204 69 K C 1.552 178.280 176.600 0.214 0.000 1.047 69 K CA 1.375 57.780 56.287 0.196 0.000 0.935 69 K CB 0.171 32.688 32.500 0.028 0.000 0.728 69 K HN 0.253 nan 8.250 nan 0.000 0.452 70 E N 1.357 121.626 120.200 0.115 0.000 2.502 70 E HA -0.154 4.197 4.350 0.000 0.000 0.194 70 E C 1.113 177.763 176.600 0.084 0.000 1.062 70 E CA 0.817 57.268 56.400 0.085 0.000 0.867 70 E CB 0.163 29.886 29.700 0.037 0.000 0.888 70 E HN 0.409 nan 8.360 nan 0.000 0.510 71 Q N -0.356 119.498 119.800 0.090 0.000 2.402 71 Q HA 0.148 4.488 4.340 0.000 0.000 0.206 71 Q C -0.292 175.684 176.000 -0.040 0.000 0.919 71 Q CA -0.116 55.678 55.803 -0.015 0.000 0.923 71 Q CB 0.217 28.886 28.738 -0.115 0.000 1.048 71 Q HN 0.170 nan 8.270 nan 0.000 0.515 72 F N 1.473 121.423 119.950 -0.001 0.000 2.543 72 F HA 0.190 4.717 4.527 0.000 0.000 0.375 72 F C 1.077 176.899 175.800 0.037 0.000 1.075 72 F CA 0.120 58.136 58.000 0.027 0.000 1.225 72 F CB 0.270 39.290 39.000 0.034 0.000 1.099 72 F HN -0.047 nan 8.300 nan 0.000 0.561 73 R N 4.817 125.431 120.500 0.191 0.000 2.732 73 R HA 0.689 5.029 4.340 0.000 0.000 0.278 73 R C -2.946 173.462 176.300 0.180 0.000 0.976 73 R CA -2.177 54.010 56.100 0.145 0.000 0.963 73 R CB 0.103 30.458 30.300 0.092 0.000 1.150 73 R HN 0.458 nan 8.270 nan 0.000 0.478 74 P HA 0.324 nan 4.420 nan 0.000 0.274 74 P C -0.802 176.615 177.300 0.197 0.000 1.246 74 P CA -0.363 62.842 63.100 0.175 0.000 0.795 74 P CB 0.727 32.510 31.700 0.137 0.000 1.006 75 L N 0.999 122.366 121.223 0.238 0.000 2.317 75 L HA 0.446 4.787 4.340 0.000 0.000 0.281 75 L C 1.492 178.473 176.870 0.184 0.000 1.024 75 L CA -0.671 54.315 54.840 0.243 0.000 0.810 75 L CB 1.662 43.933 42.059 0.353 0.000 1.240 75 L HN 0.376 nan 8.230 nan 0.000 0.427 76 A N 3.523 126.424 122.820 0.135 0.000 2.072 76 A HA 0.065 4.385 4.320 0.000 0.000 0.216 76 A C 0.553 178.179 177.584 0.071 0.000 1.156 76 A CA 0.833 52.926 52.037 0.093 0.000 0.701 76 A CB 0.010 19.051 19.000 0.068 0.000 0.816 76 A HN 0.703 nan 8.150 nan 0.000 0.458 77 K N -1.846 118.593 120.400 0.065 0.000 2.556 77 K HA 0.475 4.795 4.320 0.000 0.000 0.274 77 K C -1.188 175.393 176.600 -0.030 0.000 0.966 77 K CA -0.886 55.400 56.287 -0.002 0.000 0.865 77 K CB 1.117 33.597 32.500 -0.034 0.000 1.444 77 K HN -0.045 nan 8.250 nan 0.000 0.433 78 R N 1.406 121.789 120.500 -0.194 0.000 4.609 78 R HA 0.148 4.488 4.340 0.000 0.000 0.235 78 R C -0.578 175.037 176.300 -1.142 0.000 1.836 78 R CA -0.006 55.813 56.100 -0.468 0.000 1.564 78 R CB -0.069 29.898 30.300 -0.555 0.000 1.382 78 R HN 0.772 nan 8.270 nan 0.000 0.776 79 S N -0.495 114.747 115.700 -0.764 0.000 2.636 79 S HA 0.714 5.184 4.470 0.000 0.000 0.268 79 S C -0.957 173.407 174.600 -0.394 0.000 1.159 79 S CA -1.080 56.535 58.200 -0.975 0.000 0.815 79 S CB 1.618 64.163 63.200 -1.092 0.000 1.130 79 S HN 0.229 nan 8.310 nan 0.000 0.471 80 F N -1.279 118.402 119.950 -0.448 0.000 2.741 80 F HA 0.903 5.430 4.527 0.000 0.000 0.311 80 F C -1.740 173.729 175.800 -0.552 0.000 1.149 80 F CA -1.307 56.440 58.000 -0.422 0.000 0.930 80 F CB 0.861 39.711 39.000 -0.250 0.000 1.312 80 F HN 0.832 nan 8.300 nan 0.000 0.450 81 I N 1.729 122.082 120.570 -0.362 0.000 2.680 81 I HA 0.750 4.920 4.170 0.000 0.000 0.291 81 I C -2.383 173.450 176.117 -0.473 0.000 1.244 81 I CA -0.401 60.721 61.300 -0.297 0.000 1.042 81 I CB 1.622 39.472 38.000 -0.251 0.000 1.277 81 I HN 0.585 nan 8.210 nan 0.000 0.423 82 F N 6.540 126.575 119.950 0.142 0.000 2.588 82 F HA 0.723 5.250 4.527 0.000 0.000 0.314 82 F C -2.302 173.537 175.800 0.066 0.000 1.069 82 F CA -2.234 55.814 58.000 0.081 0.000 0.931 82 F CB 1.387 40.420 39.000 0.054 0.000 1.260 82 F HN 0.246 nan 8.300 nan 0.000 0.465 83 P HA 0.165 nan 4.420 nan 0.000 0.266 83 P C -0.844 176.541 177.300 0.141 0.000 1.195 83 P CA -0.271 62.922 63.100 0.156 0.000 0.768 83 P CB 0.387 32.158 31.700 0.118 0.000 0.838 84 A N 2.648 125.533 122.820 0.109 0.000 2.566 84 A HA 0.420 4.740 4.320 0.000 0.000 0.245 84 A C 0.643 178.255 177.584 0.047 0.000 1.056 84 A CA 1.011 53.097 52.037 0.082 0.000 0.757 84 A CB -0.892 18.145 19.000 0.062 0.000 0.979 84 A HN 0.647 nan 8.150 nan 0.000 0.508 85 S N 1.917 117.636 115.700 0.031 0.000 2.636 85 S HA 0.709 5.179 4.470 0.000 0.000 0.266 85 S C -2.923 171.673 174.600 -0.007 0.000 1.147 85 S CA -0.310 57.892 58.200 0.003 0.000 0.815 85 S CB 1.444 64.639 63.200 -0.009 0.000 1.119 85 S HN 0.421 nan 8.310 nan 0.000 0.470 86 P HA 0.170 nan 4.420 nan 0.000 0.258 86 P C 0.143 177.424 177.300 -0.032 0.000 1.416 86 P CA -0.119 62.972 63.100 -0.016 0.000 0.927 86 P CB -0.385 31.306 31.700 -0.014 0.000 1.444 87 Q N 0.323 120.088 119.800 -0.058 0.000 2.474 87 Q HA 0.402 4.742 4.340 0.000 0.000 0.256 87 Q C -0.603 175.349 176.000 -0.080 0.000 1.048 87 Q CA -0.457 55.292 55.803 -0.090 0.000 0.922 87 Q CB 0.544 29.178 28.738 -0.173 0.000 1.288 87 Q HN 0.030 nan 8.270 nan 0.000 0.484 88 A N 2.284 125.056 122.820 -0.080 0.000 2.305 88 A HA 0.579 4.899 4.320 0.000 0.000 0.322 88 A C -0.834 176.665 177.584 -0.142 0.000 1.187 88 A CA -0.793 51.174 52.037 -0.117 0.000 0.825 88 A CB 1.512 20.463 19.000 -0.080 0.000 1.164 88 A HN 0.542 nan 8.150 nan 0.000 0.498 89 V N 1.772 121.565 119.914 -0.203 0.000 2.513 89 V HA 0.461 4.581 4.120 0.000 0.000 0.299 89 V C -1.119 174.881 176.094 -0.157 0.000 1.035 89 V CA -0.261 61.928 62.300 -0.184 0.000 0.889 89 V CB 1.386 33.046 31.823 -0.273 0.000 0.988 89 V HN 0.924 nan 8.190 nan 0.000 0.440 90 W N 4.993 126.278 121.300 -0.026 0.000 2.600 90 W HA 0.687 5.347 4.660 0.000 0.000 0.325 90 W C -0.636 176.029 176.519 0.243 0.000 1.034 90 W CA -0.502 56.932 57.345 0.149 0.000 1.226 90 W CB 1.833 31.408 29.460 0.193 0.000 1.379 90 W HN 0.397 nan 8.180 nan 0.000 0.466 91 L N 3.980 125.481 121.223 0.465 0.000 2.309 91 L HA 0.499 4.840 4.340 0.000 0.000 0.282 91 L C -0.328 176.694 176.870 0.252 0.000 1.036 91 L CA -0.464 54.559 54.840 0.306 0.000 0.806 91 L CB 1.357 43.454 42.059 0.063 0.000 1.220 91 L HN 0.487 nan 8.230 nan 0.000 0.429 92 Q N 4.336 124.170 119.800 0.056 0.000 2.331 92 Q HA 0.616 4.956 4.340 0.000 0.000 0.267 92 Q C -1.992 173.752 176.000 -0.427 0.000 1.006 92 Q CA -0.812 54.708 55.803 -0.471 0.000 0.818 92 Q CB 1.917 30.020 28.738 -1.057 0.000 1.276 92 Q HN 0.607 nan 8.270 nan 0.000 0.450 93 V N 3.916 123.500 119.914 -0.548 0.000 2.350 93 V HA 0.311 4.431 4.120 0.000 0.000 0.285 93 V C -0.611 175.157 176.094 -0.544 0.000 1.014 93 V CA -0.767 61.159 62.300 -0.624 0.000 0.831 93 V CB 1.333 32.739 31.823 -0.695 0.000 1.000 93 V HN 0.809 nan 8.190 nan 0.000 0.433 94 Q N 4.295 123.809 119.800 -0.477 0.000 2.322 94 Q HA 0.694 5.034 4.340 0.000 0.000 0.256 94 Q C -1.098 174.732 176.000 -0.284 0.000 0.960 94 Q CA 0.006 55.607 55.803 -0.337 0.000 0.934 94 Q CB 1.487 30.073 28.738 -0.253 0.000 1.200 94 Q HN 0.691 nan 8.270 nan 0.000 0.435 95 L N 5.004 126.097 121.223 -0.218 0.000 2.381 95 L HA 0.652 4.992 4.340 0.000 0.000 0.268 95 L C -2.072 174.741 176.870 -0.094 0.000 0.997 95 L CA -2.262 52.488 54.840 -0.150 0.000 0.818 95 L CB 1.722 43.701 42.059 -0.133 0.000 1.310 95 L HN 0.542 nan 8.230 nan 0.000 0.416 96 P HA 0.143 nan 4.420 nan 0.000 0.274 96 P C -0.614 176.666 177.300 -0.033 0.000 1.260 96 P CA -0.494 62.582 63.100 -0.041 0.000 0.793 96 P CB 0.585 32.271 31.700 -0.023 0.000 1.048 97 A N 1.260 124.065 122.820 -0.025 0.000 2.531 97 A HA 0.069 4.389 4.320 0.000 0.000 0.236 97 A C 0.515 178.090 177.584 -0.015 0.000 1.062 97 A CA 0.112 52.137 52.037 -0.020 0.000 0.760 97 A CB -0.469 18.521 19.000 -0.016 0.000 0.995 97 A HN 0.426 nan 8.150 nan 0.000 0.501 98 Q N 1.088 120.877 119.800 -0.017 0.000 2.222 98 Q HA 0.286 4.626 4.340 0.000 0.000 0.252 98 Q C 0.334 176.327 176.000 -0.013 0.000 0.926 98 Q CA -0.191 55.604 55.803 -0.015 0.000 0.899 98 Q CB 1.657 30.380 28.738 -0.026 0.000 1.250 98 Q HN 0.811 nan 8.270 nan 0.000 0.441 99 K N 0.020 120.416 120.400 -0.005 0.000 2.276 99 K HA 0.110 4.430 4.320 0.000 0.000 0.198 99 K C 0.801 177.396 176.600 -0.008 0.000 1.052 99 K CA 0.452 56.738 56.287 -0.003 0.000 0.984 99 K CB 0.670 33.173 32.500 0.006 0.000 0.836 99 K HN 0.505 nan 8.250 nan 0.000 0.490 100 V N -1.287 118.620 119.914 -0.011 0.000 3.102 100 V HA 0.495 4.615 4.120 0.000 0.000 0.312 100 V C -3.012 173.046 176.094 -0.061 0.000 1.135 100 V CA -3.095 59.196 62.300 -0.016 0.000 1.022 100 V CB 1.577 33.408 31.823 0.014 0.000 1.056 100 V HN -0.162 nan 8.190 nan 0.000 0.436 101 P HA 0.325 nan 4.420 nan 0.000 0.264 101 P C -0.424 176.677 177.300 -0.332 0.000 1.193 101 P CA 0.531 63.474 63.100 -0.261 0.000 0.763 101 P CB 0.490 32.060 31.700 -0.216 0.000 0.810 102 S N 1.741 117.128 115.700 -0.521 0.000 2.651 102 S HA 0.726 5.196 4.470 0.000 0.000 0.279 102 S C -1.613 172.700 174.600 -0.478 0.000 1.148 102 S CA -0.911 57.121 58.200 -0.279 0.000 0.837 102 S CB 1.630 64.835 63.200 0.009 0.000 1.138 102 S HN 0.410 nan 8.310 nan 0.000 0.478 103 W N 0.445 121.837 121.300 0.153 0.000 2.936 103 W HA 0.517 5.177 4.660 0.000 0.000 0.338 103 W C -1.119 175.571 176.519 0.285 0.000 1.121 103 W CA -0.941 56.520 57.345 0.194 0.000 1.209 103 W CB 2.002 31.562 29.460 0.166 0.000 1.420 103 W HN 0.656 nan 8.180 nan 0.000 0.516 104 L N 2.668 124.216 121.223 0.542 0.000 2.290 104 L HA 0.310 4.650 4.340 0.000 0.000 0.284 104 L C -0.823 176.436 176.870 0.648 0.000 1.078 104 L CA 0.087 55.287 54.840 0.600 0.000 0.815 104 L CB 0.206 42.604 42.059 0.565 0.000 1.162 104 L HN 0.407 nan 8.230 nan 0.000 0.435 105 W N 7.535 129.094 121.300 0.432 0.000 2.529 105 W HA 0.732 5.392 4.660 0.000 0.000 0.321 105 W C -1.464 175.306 176.519 0.419 0.000 1.047 105 W CA -0.811 56.733 57.345 0.333 0.000 1.216 105 W CB 0.972 30.566 29.460 0.224 0.000 1.357 105 W HN 0.398 nan 8.180 nan 0.000 0.489 106 I N 7.186 127.571 120.570 -0.309 0.000 2.533 106 I HA 0.334 4.504 4.170 0.000 0.000 0.290 106 I C -1.401 174.370 176.117 -0.576 0.000 1.056 106 I CA -1.049 60.087 61.300 -0.273 0.000 1.057 106 I CB 1.831 39.938 38.000 0.180 0.000 1.240 106 I HN 0.281 nan 8.210 nan 0.000 0.423 107 F N 6.372 125.850 119.950 -0.787 0.000 2.427 107 F HA 0.759 5.286 4.527 0.000 0.000 0.348 107 F C -0.300 175.506 175.800 0.011 0.000 1.125 107 F CA -0.500 57.253 58.000 -0.411 0.000 0.989 107 F CB 1.389 40.104 39.000 -0.475 0.000 1.165 107 F HN 0.428 nan 8.300 nan 0.000 0.442 108 A N 7.793 130.343 122.820 -0.451 0.000 3.156 108 A HA 0.478 4.798 4.320 0.000 0.000 0.311 108 A C -2.993 174.446 177.584 -0.241 0.000 1.129 108 A CA -1.258 50.666 52.037 -0.189 0.000 0.809 108 A CB -0.212 18.778 19.000 -0.017 0.000 1.257 108 A HN 0.408 nan 8.150 nan 0.000 0.491 109 P HA 0.202 nan 4.420 nan 0.000 0.271 109 P C 0.236 177.489 177.300 -0.078 0.000 1.216 109 P CA 0.187 63.136 63.100 -0.251 0.000 0.776 109 P CB 0.490 32.084 31.700 -0.176 0.000 0.881 110 R N -1.260 119.204 120.500 -0.059 0.000 4.000 110 R HA -0.121 4.219 4.340 0.000 0.000 0.362 110 R C -0.195 176.147 176.300 0.069 0.000 1.183 110 R CA 0.225 56.326 56.100 0.000 0.000 1.011 110 R CB -2.985 27.279 30.300 -0.059 0.000 1.501 110 R HN 0.315 nan 8.270 nan 0.000 0.553 111 V N 2.714 122.653 119.914 0.042 0.000 2.540 111 V HA -0.078 4.042 4.120 0.000 0.000 0.297 111 V C 1.832 177.925 176.094 -0.003 0.000 1.024 111 V CA 0.738 63.064 62.300 0.043 0.000 1.105 111 V CB 1.397 33.233 31.823 0.021 0.000 0.938 111 V HN 0.223 nan 8.190 nan 0.000 0.482 112 Q N 3.661 123.434 119.800 -0.046 0.000 2.204 112 Q HA 0.076 4.416 4.340 0.000 0.000 0.198 112 Q C -0.581 175.128 176.000 -0.484 0.000 0.946 112 Q CA 1.141 56.795 55.803 -0.249 0.000 0.859 112 Q CB 0.420 28.999 28.738 -0.266 0.000 0.946 112 Q HN 0.779 nan 8.270 nan 0.000 0.474 113 Y N -0.114 120.192 120.300 0.010 0.000 2.346 113 Y HA 0.460 5.010 4.550 0.000 0.000 0.332 113 Y C -0.688 175.182 175.900 -0.050 0.000 0.985 113 Y CA -0.658 57.438 58.100 -0.007 0.000 1.112 113 Y CB 1.584 40.038 38.460 -0.010 0.000 1.170 113 Y HN -0.093 nan 8.280 nan 0.000 0.447 114 L N 4.843 126.109 121.223 0.072 0.000 2.319 114 L HA 0.611 4.951 4.340 0.000 0.000 0.281 114 L C -1.386 175.477 176.870 -0.012 0.000 1.005 114 L CA -0.353 54.453 54.840 -0.057 0.000 0.828 114 L CB 0.740 42.623 42.059 -0.293 0.000 1.227 114 L HN 0.584 nan 8.230 nan 0.000 0.415 115 D N 4.383 124.753 120.400 -0.050 0.000 2.391 115 D HA 0.215 4.855 4.640 0.000 0.000 0.245 115 D C -1.541 174.614 176.300 -0.242 0.000 1.069 115 D CA -0.033 53.904 54.000 -0.105 0.000 0.831 115 D CB 2.254 43.091 40.800 0.061 0.000 1.204 115 D HN 0.370 nan 8.370 nan 0.000 0.503 116 Y N 2.524 122.442 120.300 -0.637 0.000 2.364 116 Y HA 0.446 4.996 4.550 0.000 0.000 0.340 116 Y C -1.714 173.742 175.900 -0.741 0.000 0.975 116 Y CA -0.622 57.093 58.100 -0.641 0.000 1.089 116 Y CB 0.910 38.802 38.460 -0.946 0.000 1.192 116 Y HN 0.268 nan 8.280 nan 0.000 0.454 117 Y N 6.133 125.941 120.300 -0.819 0.000 2.457 117 Y HA 0.536 5.086 4.550 0.000 0.000 0.343 117 Y C -1.507 173.970 175.900 -0.704 0.000 0.994 117 Y CA -1.215 56.537 58.100 -0.581 0.000 1.031 117 Y CB 1.833 40.217 38.460 -0.127 0.000 1.246 117 Y HN 0.582 nan 8.280 nan 0.000 0.449 118 L N 3.944 124.959 121.223 -0.346 0.000 2.325 118 L HA 0.767 5.107 4.340 0.000 0.000 0.281 118 L C -1.433 175.419 176.870 -0.030 0.000 1.004 118 L CA -0.974 53.747 54.840 -0.198 0.000 0.823 118 L CB 1.309 43.290 42.059 -0.129 0.000 1.236 118 L HN 0.467 nan 8.230 nan 0.000 0.415 119 V N 5.536 125.453 119.914 0.004 0.000 2.459 119 V HA 0.648 4.768 4.120 0.000 0.000 0.295 119 V C -0.420 175.671 176.094 -0.005 0.000 1.029 119 V CA -0.485 61.828 62.300 0.021 0.000 0.874 119 V CB 1.628 33.494 31.823 0.073 0.000 0.985 119 V HN 0.822 nan 8.190 nan 0.000 0.438 120 Q N 2.285 122.080 119.800 -0.008 0.000 2.327 120 Q HA 0.350 4.690 4.340 0.000 0.000 0.265 120 Q C -1.987 174.005 176.000 -0.013 0.000 0.993 120 Q CA -0.729 55.066 55.803 -0.014 0.000 0.885 120 Q CB 2.685 31.416 28.738 -0.012 0.000 1.379 120 Q HN 0.825 nan 8.270 nan 0.000 0.408 121 D N 1.313 121.703 120.400 -0.017 0.000 2.443 121 D HA 0.421 5.061 4.640 0.000 0.000 0.221 121 D C 1.004 177.289 176.300 -0.024 0.000 1.097 121 D CA 0.391 54.378 54.000 -0.022 0.000 0.865 121 D CB 1.190 41.977 40.800 -0.022 0.000 1.034 121 D HN 0.806 nan 8.370 nan 0.000 0.511 122 G N 2.421 111.205 108.800 -0.027 0.000 2.205 122 G HA2 -0.294 3.666 3.960 0.000 0.000 0.261 122 G HA3 -0.294 3.666 3.960 0.000 0.000 0.261 122 G C 0.227 175.103 174.900 -0.041 0.000 0.980 122 G CA 0.535 45.612 45.100 -0.038 0.000 0.632 122 G HN 0.676 nan 8.290 nan 0.000 0.533 123 Q N -0.480 119.303 119.800 -0.028 0.000 2.351 123 Q HA 0.799 5.139 4.340 0.000 0.000 0.273 123 Q C -0.662 175.331 176.000 -0.013 0.000 1.077 123 Q CA -1.318 54.471 55.803 -0.024 0.000 0.843 123 Q CB 2.044 30.771 28.738 -0.017 0.000 1.367 123 Q HN 0.580 nan 8.270 nan 0.000 0.449 124 L N 3.266 124.485 121.223 -0.006 0.000 2.278 124 L HA 0.202 4.542 4.340 0.000 0.000 0.287 124 L C 0.131 177.020 176.870 0.032 0.000 1.072 124 L CA 0.165 55.017 54.840 0.019 0.000 0.819 124 L CB 1.323 43.402 42.059 0.033 0.000 1.176 124 L HN 0.788 nan 8.230 nan 0.000 0.435 125 V N 5.458 125.390 119.914 0.030 0.000 2.581 125 V HA 0.373 4.494 4.120 0.000 0.000 0.240 125 V C 0.882 177.004 176.094 0.047 0.000 1.054 125 V CA 0.363 62.683 62.300 0.033 0.000 1.076 125 V CB 0.007 31.845 31.823 0.025 0.000 0.748 125 V HN 0.809 nan 8.190 nan 0.000 0.474 126 R N 2.012 122.538 120.500 0.044 0.000 2.686 126 R HA 0.563 4.903 4.340 0.000 0.000 0.286 126 R C -1.561 174.741 176.300 0.003 0.000 0.969 126 R CA -0.248 55.887 56.100 0.060 0.000 0.898 126 R CB 1.675 32.055 30.300 0.134 0.000 1.183 126 R HN 0.652 nan 8.270 nan 0.000 0.456 127 D N 2.096 122.487 120.400 -0.015 0.000 2.936 127 D HA 0.205 4.845 4.640 0.000 0.000 0.238 127 D C -0.997 175.128 176.300 -0.292 0.000 1.248 127 D CA -0.673 53.201 54.000 -0.211 0.000 0.903 127 D CB 2.151 42.921 40.800 -0.049 0.000 1.544 127 D HN 0.397 nan 8.370 nan 0.000 0.543 128 Q N 1.026 120.558 119.800 -0.446 0.000 2.397 128 Q HA 0.388 4.728 4.340 0.000 0.000 0.275 128 Q C -1.068 174.550 176.000 -0.636 0.000 1.090 128 Q CA -0.859 54.734 55.803 -0.351 0.000 0.809 128 Q CB 2.764 31.546 28.738 0.073 0.000 1.362 128 Q HN 0.475 nan 8.270 nan 0.000 0.431 129 H N 0.778 119.879 119.070 0.052 0.000 2.906 129 H HA 0.400 4.956 4.556 0.000 0.000 0.324 129 H C -0.533 174.860 175.328 0.108 0.000 0.973 129 H CA -0.223 55.854 56.048 0.049 0.000 1.321 129 H CB 1.919 31.706 29.762 0.042 0.000 1.535 129 H HN 0.676 nan 8.280 nan 0.000 0.518 130 T N 1.198 115.871 114.554 0.199 0.000 2.544 130 T HA 0.681 5.031 4.350 0.000 0.000 0.244 130 T C -0.182 174.609 174.700 0.151 0.000 0.829 130 T CA 0.235 62.450 62.100 0.191 0.000 1.210 130 T CB 1.354 70.368 68.868 0.244 0.000 1.487 130 T HN 0.984 nan 8.240 nan 0.000 0.488 131 G N 0.536 109.440 108.800 0.174 0.000 2.619 131 G HA2 -0.061 3.900 3.960 0.000 0.000 0.686 131 G HA3 -0.061 3.900 3.960 0.000 0.000 0.686 131 G C 0.107 175.052 174.900 0.075 0.000 1.256 131 G CA 0.187 45.352 45.100 0.109 0.000 0.826 131 G HN 0.732 nan 8.290 nan 0.000 0.619 132 E N -0.041 120.183 120.200 0.040 0.000 2.501 132 E HA 0.107 4.457 4.350 0.000 0.000 0.203 132 E C 1.337 177.890 176.600 -0.078 0.000 1.072 132 E CA 1.060 57.454 56.400 -0.011 0.000 0.885 132 E CB -0.076 29.616 29.700 -0.014 0.000 0.813 132 E HN 1.449 nan 8.360 nan 0.000 0.556 141 L N 1.094 122.305 121.223 -0.020 0.000 2.415 141 L HA 0.415 4.755 4.340 0.000 0.000 0.268 141 L C -1.688 175.157 176.870 -0.042 0.000 0.984 141 L CA -1.119 53.702 54.840 -0.031 0.000 0.853 141 L CB 2.136 44.176 42.059 -0.031 0.000 1.215 141 L HN 0.231 nan 8.230 nan 0.000 0.419 142 P HA 0.095 nan 4.420 nan 0.000 0.257 142 P C 0.110 177.381 177.300 -0.048 0.000 1.281 142 P CA 0.113 63.190 63.100 -0.039 0.000 0.826 142 P CB 0.377 32.059 31.700 -0.030 0.000 1.237 143 S N -0.139 115.513 115.700 -0.081 0.000 2.593 143 S HA 0.564 5.034 4.470 0.000 0.000 0.297 143 S C 0.445 174.933 174.600 -0.186 0.000 1.112 143 S CA -0.854 57.280 58.200 -0.111 0.000 1.043 143 S CB 2.255 65.365 63.200 -0.150 0.000 1.054 143 S HN -0.067 nan 8.310 nan 0.000 0.516 144 R N 0.058 120.443 120.500 -0.191 0.000 2.566 144 R HA 0.310 4.650 4.340 0.000 0.000 0.388 144 R C -0.489 175.528 176.300 -0.472 0.000 0.989 144 R CA -0.101 55.787 56.100 -0.353 0.000 1.164 144 R CB 0.970 31.032 30.300 -0.396 0.000 1.459 144 R HN 0.562 nan 8.270 nan 0.000 0.553 145 S N 0.134 115.628 115.700 -0.343 0.000 2.608 145 S HA 0.519 4.989 4.470 0.000 0.000 0.291 145 S C -1.012 173.158 174.600 -0.718 0.000 1.146 145 S CA -0.261 57.789 58.200 -0.250 0.000 1.043 145 S CB 0.939 64.196 63.200 0.095 0.000 1.037 145 S HN 0.097 nan 8.310 nan 0.000 0.520 146 Y N 0.707 120.896 120.300 -0.184 0.000 2.386 146 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 146 Y C -0.806 174.890 175.900 -0.340 0.000 1.002 146 Y CA -0.842 57.073 58.100 -0.309 0.000 1.068 146 Y CB 1.019 39.325 38.460 -0.256 0.000 1.203 146 Y HN 0.358 nan 8.280 nan 0.000 0.443 147 L N 4.043 125.076 121.223 -0.317 0.000 2.329 147 L HA 0.610 4.950 4.340 0.000 0.000 0.279 147 L C -1.301 175.257 176.870 -0.521 0.000 1.014 147 L CA -0.446 54.289 54.840 -0.175 0.000 0.814 147 L CB 0.969 43.041 42.059 0.023 0.000 1.257 147 L HN 0.414 nan 8.230 nan 0.000 0.424 148 F N 0.788 120.835 119.950 0.161 0.000 2.477 148 F HA 0.453 4.980 4.527 0.000 0.000 0.335 148 F C 0.436 176.302 175.800 0.109 0.000 1.130 148 F CA -0.894 57.082 58.000 -0.040 0.000 0.948 148 F CB 1.781 40.445 39.000 -0.560 0.000 1.154 148 F HN 0.412 nan 8.300 nan 0.000 0.439 149 S N 3.808 119.621 115.700 0.189 0.000 2.564 149 S HA 0.621 5.091 4.470 0.000 0.000 0.278 149 S C -0.621 173.936 174.600 -0.072 0.000 1.333 149 S CA -0.676 57.429 58.200 -0.159 0.000 1.048 149 S CB 0.656 63.748 63.200 -0.181 0.000 0.900 149 S HN 0.594 nan 8.310 nan 0.000 0.505 150 L N 3.473 124.577 121.223 -0.198 0.000 2.307 150 L HA 0.505 4.845 4.340 0.000 0.000 0.284 150 L C -2.075 174.735 176.870 -0.101 0.000 1.023 150 L CA -2.281 52.517 54.840 -0.070 0.000 0.810 150 L CB 1.651 43.691 42.059 -0.033 0.000 1.231 150 L HN 0.565 nan 8.230 nan 0.000 0.423 151 P HA 0.117 nan 4.420 nan 0.000 0.275 151 P C -0.710 176.562 177.300 -0.047 0.000 1.227 151 P CA -0.308 62.768 63.100 -0.041 0.000 0.781 151 P CB 1.543 33.239 31.700 -0.008 0.000 0.906 152 V N 3.944 123.827 119.914 -0.051 0.000 2.304 152 V HA 0.160 4.280 4.120 0.000 0.000 0.269 152 V C 0.437 176.517 176.094 -0.024 0.000 1.036 152 V CA 0.098 62.374 62.300 -0.040 0.000 0.840 152 V CB 0.366 32.161 31.823 -0.045 0.000 1.036 152 V HN 0.702 nan 8.190 nan 0.000 0.466 153 D N 2.437 122.826 120.400 -0.019 0.000 2.602 153 D HA 0.180 4.820 4.640 0.000 0.000 0.265 153 D C 1.188 177.481 176.300 -0.011 0.000 1.454 153 D CA 0.256 54.248 54.000 -0.012 0.000 0.795 153 D CB 0.306 41.101 40.800 -0.009 0.000 1.140 153 D HN 0.673 nan 8.370 nan 0.000 0.486 154 G N 0.591 109.384 108.800 -0.012 0.000 2.179 154 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 154 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 154 G C 0.009 174.901 174.900 -0.013 0.000 1.010 154 G CA 0.588 45.682 45.100 -0.011 0.000 0.736 154 G HN 0.490 nan 8.290 nan 0.000 0.513 155 K N 0.441 120.831 120.400 -0.016 0.000 2.375 155 K HA 0.596 4.916 4.320 0.000 0.000 0.249 155 K C -2.073 174.511 176.600 -0.025 0.000 0.942 155 K CA -2.016 54.260 56.287 -0.019 0.000 0.806 155 K CB 2.736 35.226 32.500 -0.017 0.000 1.227 155 K HN 0.018 nan 8.250 nan 0.000 0.430 159 L N 2.539 123.529 121.223 -0.389 0.000 2.309 159 L HA 0.715 5.055 4.340 0.000 0.000 0.282 159 L C -1.061 175.520 176.870 -0.482 0.000 1.036 159 L CA -0.968 53.682 54.840 -0.317 0.000 0.806 159 L CB 0.790 42.768 42.059 -0.136 0.000 1.220 159 L HN 0.636 nan 8.230 nan 0.000 0.429 160 Y N 1.528 121.786 120.300 -0.069 0.000 2.376 160 Y HA 0.594 5.144 4.550 0.000 0.000 0.340 160 Y C -0.313 175.718 175.900 0.218 0.000 0.965 160 Y CA -0.871 57.320 58.100 0.152 0.000 1.078 160 Y CB 2.401 41.016 38.460 0.258 0.000 1.193 160 Y HN 0.160 nan 8.280 nan 0.000 0.452 161 V N 4.522 124.662 119.914 0.376 0.000 2.531 161 V HA 0.527 4.647 4.120 0.000 0.000 0.301 161 V C -0.253 175.844 176.094 0.005 0.000 1.034 161 V CA -1.009 61.392 62.300 0.167 0.000 0.865 161 V CB 1.675 33.558 31.823 0.100 0.000 0.995 161 V HN 0.773 nan 8.190 nan 0.000 0.424 165 S N 0.926 116.674 115.700 0.081 0.000 2.552 165 S HA 0.443 4.913 4.470 0.000 0.000 0.272 165 S C -0.502 174.108 174.600 0.017 0.000 1.150 165 S CA -0.621 57.619 58.200 0.067 0.000 0.849 165 S CB 1.202 64.467 63.200 0.108 0.000 1.113 165 S HN 0.594 nan 8.310 nan 0.000 0.458 166 N N 1.356 120.016 118.700 -0.066 0.000 2.398 166 N HA 0.185 4.925 4.740 0.000 0.000 0.188 166 N C -0.293 174.996 175.510 -0.367 0.000 1.122 166 N CA 0.467 53.395 53.050 -0.204 0.000 0.866 166 N CB -0.149 38.181 38.487 -0.262 0.000 0.970 166 N HN 0.588 nan 8.380 nan 0.000 0.462 167 H N -0.843 118.253 119.070 0.042 0.000 2.754 167 H HA 0.417 4.973 4.556 0.000 0.000 0.352 167 H C -2.257 173.114 175.328 0.070 0.000 1.213 167 H CA -1.940 54.136 56.048 0.048 0.000 1.244 167 H CB 0.709 30.494 29.762 0.038 0.000 1.843 167 H HN -0.186 nan 8.280 nan 0.000 0.587 168 P HA -0.058 nan 4.420 nan 0.000 0.261 168 P C -0.295 177.117 177.300 0.187 0.000 1.183 168 P CA 0.531 63.734 63.100 0.172 0.000 0.761 168 P CB 0.393 32.175 31.700 0.136 0.000 0.785 172 W N 1.059 122.128 121.300 -0.386 0.000 2.761 172 W HA 0.707 5.367 4.660 0.000 0.000 0.340 172 W C -1.155 175.078 176.519 -0.478 0.000 1.072 172 W CA -0.443 56.559 57.345 -0.571 0.000 1.215 172 W CB 2.169 31.501 29.460 -0.213 0.000 1.420 172 W HN 0.752 nan 8.180 nan 0.000 0.519 173 F N 0.328 120.372 119.950 0.157 0.000 2.631 173 F HA 0.651 5.178 4.527 0.000 0.000 0.308 173 F C -0.998 174.883 175.800 0.136 0.000 1.097 173 F CA -1.244 56.846 58.000 0.150 0.000 0.952 173 F CB 1.389 40.483 39.000 0.156 0.000 1.307 173 F HN 0.000 nan 8.300 nan 0.000 0.450 174 D N 0.228 120.962 120.400 0.556 0.000 2.609 174 D HA 0.171 4.811 4.640 0.000 0.000 0.239 174 D C -1.787 174.882 176.300 0.614 0.000 1.229 174 D CA -0.628 53.581 54.000 0.348 0.000 0.808 174 D CB 2.478 43.471 40.800 0.323 0.000 1.448 174 D HN 0.722 nan 8.370 nan 0.000 0.433 175 Q N 1.300 121.476 119.800 0.627 0.000 2.274 175 Q HA 0.575 4.915 4.340 0.000 0.000 0.256 175 Q C -0.680 175.541 176.000 0.368 0.000 0.927 175 Q CA -0.547 55.585 55.803 0.549 0.000 0.939 175 Q CB 0.984 30.037 28.738 0.526 0.000 1.201 175 Q HN 0.541 nan 8.270 nan 0.000 0.426 176 I N 0.587 121.378 120.570 0.368 0.000 2.689 176 I HA 0.651 4.821 4.170 0.000 0.000 0.299 176 I C -1.001 175.345 176.117 0.380 0.000 1.059 176 I CA -0.952 60.517 61.300 0.281 0.000 1.055 176 I CB 2.052 40.151 38.000 0.165 0.000 1.243 176 I HN 0.520 nan 8.210 nan 0.000 0.425 177 D N 2.159 122.734 120.400 0.292 0.000 2.727 177 D HA 0.262 4.902 4.640 0.000 0.000 0.264 177 D C 0.250 176.730 176.300 0.300 0.000 1.101 177 D CA -0.621 53.587 54.000 0.348 0.000 1.122 177 D CB 0.732 41.649 40.800 0.196 0.000 1.390 177 D HN 0.662 nan 8.370 nan 0.000 0.606 178 E N -0.865 119.510 120.200 0.291 0.000 2.333 178 E HA -0.018 4.332 4.350 0.000 0.000 0.198 178 E C 1.186 177.836 176.600 0.084 0.000 1.007 178 E CA 1.038 57.549 56.400 0.185 0.000 0.845 178 E CB -0.115 29.696 29.700 0.185 0.000 0.766 178 E HN 0.490 nan 8.360 nan 0.000 0.507 179 A N 0.443 123.309 122.820 0.078 0.000 2.308 179 A HA 0.467 4.787 4.320 0.000 0.000 0.217 179 A C 0.983 178.580 177.584 0.021 0.000 1.216 179 A CA 0.630 52.690 52.037 0.039 0.000 0.864 179 A CB 0.267 19.290 19.000 0.038 0.000 0.902 179 A HN 0.291 nan 8.150 nan 0.000 0.499 180 G N -0.898 107.920 108.800 0.031 0.000 2.295 180 G HA2 -0.037 3.923 3.960 0.000 0.000 0.195 180 G HA3 -0.037 3.923 3.960 0.000 0.000 0.195 180 G C -0.492 174.427 174.900 0.032 0.000 1.269 180 G CA -0.530 44.569 45.100 -0.002 0.000 1.170 180 G HN 0.442 nan 8.290 nan 0.000 0.511 181 L N 1.186 122.415 121.223 0.011 0.000 2.584 181 L HA 0.232 4.572 4.340 0.000 0.000 0.272 181 L C 1.069 177.991 176.870 0.086 0.000 1.195 181 L CA -0.290 54.579 54.840 0.048 0.000 0.920 181 L CB 0.598 42.669 42.059 0.018 0.000 1.173 181 L HN 0.430 nan 8.230 nan 0.000 0.489 182 V N 5.129 125.126 119.914 0.137 0.000 2.475 182 V HA 0.136 4.256 4.120 0.000 0.000 0.292 182 V C 1.151 177.321 176.094 0.126 0.000 1.003 182 V CA 1.518 63.902 62.300 0.140 0.000 1.120 182 V CB 0.281 32.211 31.823 0.180 0.000 0.937 182 V HN 1.167 nan 8.190 nan 0.000 0.476 183 G N 1.987 110.843 108.800 0.093 0.000 2.284 183 G HA2 0.159 4.120 3.960 0.000 0.000 0.201 183 G HA3 0.159 4.120 3.960 0.000 0.000 0.201 183 G C 0.367 175.301 174.900 0.056 0.000 0.998 183 G CA -0.148 45.000 45.100 0.079 0.000 0.651 183 G HN 2.182 nan 8.290 nan 0.000 0.489 184 L N 0.000 121.252 121.223 0.048 0.000 2.949 184 L HA 0.000 4.340 4.340 0.000 0.000 0.249 184 L CA 0.000 54.858 54.840 0.029 0.000 0.813 184 L CB 0.000 42.075 42.059 0.026 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502