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 2z4n_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.322 55.300 0.038 0.000 0.988 1 M CB 0.000 32.650 32.600 0.084 0.000 1.302 2 E N 3.297 123.493 120.200 -0.007 0.000 2.241 2 E HA 0.626 4.976 4.350 -0.000 0.000 0.263 2 E C -2.097 174.471 176.600 -0.053 0.000 0.882 2 E CA -0.358 56.025 56.400 -0.030 0.000 0.769 2 E CB 1.659 31.347 29.700 -0.019 0.000 1.185 2 E HN 0.719 nan 8.360 nan 0.000 0.415 3 L N 4.776 125.945 121.223 -0.090 0.000 2.305 3 L HA 0.463 4.803 4.340 -0.000 0.000 0.284 3 L C -0.457 176.360 176.870 -0.088 0.000 1.013 3 L CA -0.897 53.873 54.840 -0.117 0.000 0.819 3 L CB 1.654 43.582 42.059 -0.219 0.000 1.227 3 L HN 0.370 nan 8.230 nan 0.000 0.417 4 V N 5.482 125.356 119.914 -0.067 0.000 2.740 4 V HA -0.013 4.107 4.120 -0.000 0.000 0.303 4 V C 1.300 177.362 176.094 -0.054 0.000 1.054 4 V CA -0.085 62.186 62.300 -0.050 0.000 1.106 4 V CB 1.378 33.179 31.823 -0.036 0.000 0.957 4 V HN 0.612 nan 8.190 nan 0.000 0.486 5 L N 4.727 125.925 121.223 -0.042 0.000 2.737 5 L HA 0.150 4.490 4.340 -0.000 0.000 0.236 5 L C 1.425 178.281 176.870 -0.023 0.000 1.219 5 L CA 0.431 55.249 54.840 -0.036 0.000 1.021 5 L CB -0.709 41.332 42.059 -0.030 0.000 1.291 5 L HN 0.880 nan 8.230 nan 0.000 0.470 6 K N 0.742 121.128 120.400 -0.023 0.000 1.795 6 K HA -0.350 3.970 4.320 -0.000 0.000 0.138 6 K C 1.085 177.679 176.600 -0.009 0.000 1.027 6 K CA 2.415 58.695 56.287 -0.013 0.000 0.303 6 K CB -1.275 31.223 32.500 -0.003 0.000 0.699 6 K HN 0.551 nan 8.250 nan 0.000 0.789 7 D N 0.411 120.809 120.400 -0.003 0.000 2.108 7 D HA -0.099 4.541 4.640 -0.000 0.000 0.190 7 D C 1.811 178.107 176.300 -0.008 0.000 0.995 7 D CA 2.660 56.657 54.000 -0.004 0.000 0.834 7 D CB -0.850 39.949 40.800 -0.002 0.000 0.967 7 D HN 0.625 nan 8.370 nan 0.000 0.446 8 A N -0.552 122.263 122.820 -0.008 0.000 1.958 8 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 8 A C 1.383 178.960 177.584 -0.012 0.000 1.178 8 A CA 2.319 54.350 52.037 -0.010 0.000 0.642 8 A CB -0.913 18.080 19.000 -0.011 0.000 0.816 8 A HN 0.288 nan 8.150 nan 0.000 0.453 9 Q N -2.064 117.727 119.800 -0.014 0.000 2.481 9 Q HA -0.130 4.210 4.340 -0.000 0.000 0.283 9 Q C 0.532 176.522 176.000 -0.017 0.000 1.292 9 Q CA 0.868 56.661 55.803 -0.015 0.000 0.819 9 Q CB -2.089 26.641 28.738 -0.012 0.000 1.202 9 Q HN 0.548 nan 8.270 nan 0.000 0.446 10 S N -1.219 114.470 115.700 -0.019 0.000 2.568 10 S HA 0.636 5.106 4.470 -0.000 0.000 0.232 10 S C 0.562 175.146 174.600 -0.025 0.000 0.975 10 S CA 0.178 58.366 58.200 -0.020 0.000 0.949 10 S CB 0.625 63.814 63.200 -0.018 0.000 0.829 10 S HN 1.018 nan 8.310 nan 0.000 0.479 11 A N 1.135 123.937 122.820 -0.030 0.000 6.641 11 A HA -0.128 4.192 4.320 -0.000 0.000 0.244 11 A C 0.471 178.025 177.584 -0.051 0.000 2.164 11 A CA 0.478 52.491 52.037 -0.039 0.000 0.704 11 A CB -1.118 17.864 19.000 -0.031 0.000 0.982 11 A HN 0.333 nan 8.150 nan 0.000 0.376 12 L N -1.744 119.440 121.223 -0.064 0.000 2.688 12 L HA 0.241 4.581 4.340 -0.000 0.000 0.216 12 L C 1.075 177.906 176.870 -0.066 0.000 1.036 12 L CA 2.119 56.910 54.840 -0.082 0.000 0.906 12 L CB -0.996 40.978 42.059 -0.141 0.000 1.501 12 L HN 1.618 nan 8.230 nan 0.000 0.489 13 T N 1.113 115.632 114.554 -0.059 0.000 3.245 13 T HA -0.056 4.294 4.350 -0.000 0.000 0.434 13 T C -0.093 174.593 174.700 -0.023 0.000 0.770 13 T CA 0.664 62.745 62.100 -0.032 0.000 2.278 13 T CB -1.792 67.066 68.868 -0.018 0.000 1.692 13 T HN 0.232 nan 8.240 nan 0.000 0.677 14 V N -1.605 118.296 119.914 -0.021 0.000 3.240 14 V HA 0.948 5.068 4.120 -0.000 0.000 0.306 14 V C 0.817 176.987 176.094 0.126 0.000 1.227 14 V CA -0.730 61.596 62.300 0.043 0.000 1.047 14 V CB 1.864 33.655 31.823 -0.052 0.000 1.203 14 V HN 0.614 nan 8.190 nan 0.000 0.471 15 S N -0.764 115.076 115.700 0.234 0.000 2.523 15 S HA 0.206 4.676 4.470 -0.000 0.000 0.275 15 S C 0.673 175.387 174.600 0.189 0.000 1.281 15 S CA -0.004 58.295 58.200 0.166 0.000 1.050 15 S CB 0.610 63.876 63.200 0.109 0.000 0.937 15 S HN 0.941 nan 8.310 nan 0.000 0.492 16 E N 2.559 122.821 120.200 0.104 0.000 2.481 16 E HA -0.008 4.342 4.350 -0.000 0.000 0.195 16 E C 0.618 177.245 176.600 0.046 0.000 1.047 16 E CA 0.496 56.949 56.400 0.088 0.000 0.867 16 E CB 0.110 29.844 29.700 0.057 0.000 0.858 16 E HN 0.774 nan 8.360 nan 0.000 0.513 17 T N -0.739 113.825 114.554 0.017 0.000 3.081 17 T HA -0.045 4.305 4.350 -0.000 0.000 0.255 17 T C 1.662 176.312 174.700 -0.083 0.000 1.113 17 T CA 1.184 63.271 62.100 -0.022 0.000 1.082 17 T CB 0.287 69.141 68.868 -0.023 0.000 0.939 17 T HN 0.278 nan 8.240 nan 0.000 0.506 18 T N -1.185 113.284 114.554 -0.143 0.000 3.058 18 T HA 0.236 4.586 4.350 -0.000 0.000 0.247 18 T C 1.093 175.500 174.700 -0.489 0.000 0.987 18 T CA -0.164 61.706 62.100 -0.383 0.000 1.062 18 T CB -0.336 68.159 68.868 -0.621 0.000 1.048 18 T HN 0.245 nan 8.240 nan 0.000 0.468 19 F N 1.562 121.505 119.950 -0.011 0.000 2.639 19 F HA 0.636 5.163 4.527 -0.000 0.000 0.302 19 F C 1.904 177.701 175.800 -0.005 0.000 1.097 19 F CA -0.522 57.472 58.000 -0.010 0.000 1.294 19 F CB 0.716 39.708 39.000 -0.014 0.000 1.027 19 F HN 0.427 nan 8.300 nan 0.000 0.550 20 G N -0.629 108.235 108.800 0.107 0.000 3.146 20 G HA2 0.083 4.043 3.960 -0.000 0.000 0.238 20 G HA3 0.083 4.043 3.960 -0.000 0.000 0.238 20 G C 0.551 175.478 174.900 0.043 0.000 1.022 20 G CA -0.356 44.790 45.100 0.076 0.000 0.880 20 G HN 0.031 nan 8.290 nan 0.000 0.533 21 R N 1.887 122.399 120.500 0.020 0.000 2.802 21 R HA 0.132 4.472 4.340 -0.000 0.000 0.264 21 R C -0.228 176.101 176.300 0.049 0.000 0.996 21 R CA 0.449 56.559 56.100 0.015 0.000 1.123 21 R CB 0.069 30.361 30.300 -0.013 0.000 0.996 21 R HN 0.366 nan 8.270 nan 0.000 0.444 22 D N 1.343 121.775 120.400 0.054 0.000 2.332 22 D HA 0.185 4.825 4.640 -0.000 0.000 0.252 22 D C -0.714 175.679 176.300 0.155 0.000 1.050 22 D CA -0.569 53.486 54.000 0.092 0.000 0.970 22 D CB 0.292 41.131 40.800 0.064 0.000 1.141 22 D HN 0.338 nan 8.370 nan 0.000 0.485 23 F N 0.805 120.751 119.950 -0.006 0.000 2.467 23 F HA 0.205 4.732 4.527 -0.000 0.000 0.362 23 F C 0.526 176.325 175.800 -0.003 0.000 1.090 23 F CA -0.600 57.397 58.000 -0.005 0.000 1.202 23 F CB 0.319 39.319 39.000 -0.001 0.000 1.113 23 F HN 0.498 nan 8.300 nan 0.000 0.541 24 N N 4.536 122.968 118.700 -0.448 0.000 2.818 24 N HA 0.051 4.791 4.740 -0.000 0.000 0.301 24 N C 1.078 176.234 175.510 -0.589 0.000 1.821 24 N CA -0.080 52.746 53.050 -0.372 0.000 0.930 24 N CB 0.117 38.488 38.487 -0.194 0.000 1.263 24 N HN 0.869 nan 8.380 nan 0.000 0.487 25 E N 1.205 120.858 120.200 -0.912 0.000 2.170 25 E HA -0.363 3.987 4.350 -0.000 0.000 0.229 25 E C 1.766 178.200 176.600 -0.276 0.000 1.074 25 E CA 2.469 58.450 56.400 -0.699 0.000 0.930 25 E CB -0.082 29.441 29.700 -0.294 0.000 0.806 25 E HN 0.658 nan 8.360 nan 0.000 0.478 26 A N 0.425 123.140 122.820 -0.175 0.000 1.915 26 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 26 A C 2.109 179.685 177.584 -0.014 0.000 1.198 26 A CA 1.913 53.914 52.037 -0.061 0.000 0.647 26 A CB -0.927 18.037 19.000 -0.060 0.000 0.825 26 A HN 0.404 nan 8.150 nan 0.000 0.456 27 L N 0.354 121.526 121.223 -0.085 0.000 1.924 27 L HA -0.192 4.148 4.340 -0.000 0.000 0.222 27 L C 2.671 179.522 176.870 -0.033 0.000 1.081 27 L CA 2.873 57.678 54.840 -0.059 0.000 0.780 27 L CB -0.951 41.052 42.059 -0.093 0.000 0.891 27 L HN 0.488 nan 8.230 nan 0.000 0.434 28 V N -2.001 117.868 119.914 -0.076 0.000 2.278 28 V HA -0.408 3.712 4.120 -0.000 0.000 0.251 28 V C 2.554 178.660 176.094 0.020 0.000 1.062 28 V CA 2.426 64.712 62.300 -0.022 0.000 1.038 28 V CB -1.907 29.902 31.823 -0.023 0.000 0.646 28 V HN 0.838 nan 8.190 nan 0.000 0.447 29 H N 0.596 119.636 119.070 -0.049 0.000 2.472 29 H HA -0.248 4.308 4.556 -0.000 0.000 0.296 29 H C 2.285 177.617 175.328 0.006 0.000 1.120 29 H CA 2.582 58.623 56.048 -0.012 0.000 1.250 29 H CB -0.128 29.618 29.762 -0.027 0.000 1.366 29 H HN 0.735 nan 8.280 nan 0.000 0.524 30 Q N -0.610 119.142 119.800 -0.080 0.000 2.107 30 Q HA -0.040 4.300 4.340 -0.000 0.000 0.195 30 Q C 2.324 178.293 176.000 -0.051 0.000 0.964 30 Q CA 1.162 56.908 55.803 -0.096 0.000 0.833 30 Q CB 0.150 28.887 28.738 -0.002 0.000 0.910 30 Q HN 0.406 nan 8.270 nan 0.000 0.465 31 V N 1.635 121.553 119.914 0.007 0.000 2.392 31 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 31 V C 2.535 178.676 176.094 0.078 0.000 1.059 31 V CA 1.719 64.061 62.300 0.069 0.000 1.051 31 V CB -0.853 31.039 31.823 0.116 0.000 0.658 31 V HN 0.543 nan 8.190 nan 0.000 0.455 32 V N -1.797 118.136 119.914 0.032 0.000 2.343 32 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 32 V C 2.210 178.326 176.094 0.037 0.000 1.051 32 V CA 2.110 64.436 62.300 0.042 0.000 1.036 32 V CB -0.984 30.847 31.823 0.014 0.000 0.654 32 V HN 0.299 nan 8.190 nan 0.000 0.451 33 V N 1.084 120.964 119.914 -0.057 0.000 2.358 33 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 33 V C 3.164 179.255 176.094 -0.005 0.000 1.047 33 V CA 2.090 64.349 62.300 -0.067 0.000 1.035 33 V CB -1.307 30.422 31.823 -0.155 0.000 0.658 33 V HN 0.675 nan 8.190 nan 0.000 0.452 34 A N -0.952 121.877 122.820 0.014 0.000 1.903 34 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 34 A C 2.162 179.769 177.584 0.038 0.000 1.191 34 A CA 2.464 54.515 52.037 0.024 0.000 0.638 34 A CB -0.865 18.158 19.000 0.038 0.000 0.823 34 A HN 0.624 nan 8.150 nan 0.000 0.451 35 Y N -0.106 120.183 120.300 -0.018 0.000 2.314 35 Y HA 0.078 4.628 4.550 -0.000 0.000 0.293 35 Y C 2.694 178.585 175.900 -0.015 0.000 1.129 35 Y CA 0.757 58.852 58.100 -0.009 0.000 1.201 35 Y CB -0.274 38.198 38.460 0.019 0.000 0.999 35 Y HN 0.346 nan 8.280 nan 0.000 0.541 36 A N 0.612 123.502 122.820 0.117 0.000 1.883 36 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 36 A C 1.752 179.318 177.584 -0.030 0.000 1.186 36 A CA 1.373 53.436 52.037 0.044 0.000 0.624 36 A CB -1.357 17.649 19.000 0.010 0.000 0.822 36 A HN 0.409 nan 8.150 nan 0.000 0.444 37 A N -3.333 119.462 122.820 -0.042 0.000 2.275 37 A HA 0.504 4.824 4.320 -0.000 0.000 0.282 37 A C 1.878 179.407 177.584 -0.091 0.000 1.275 37 A CA 0.408 52.409 52.037 -0.060 0.000 0.842 37 A CB -0.620 18.376 19.000 -0.008 0.000 1.280 37 A HN 2.033 nan 8.150 nan 0.000 0.508 38 G N -2.026 106.740 108.800 -0.057 0.000 2.435 38 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.245 38 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.245 38 G C 1.260 176.088 174.900 -0.121 0.000 1.073 38 G CA 1.380 46.423 45.100 -0.096 0.000 0.638 38 G HN 1.986 nan 8.290 nan 0.000 0.521 39 A N 0.311 123.044 122.820 -0.144 0.000 2.251 39 A HA 0.458 4.778 4.320 -0.000 0.000 0.209 39 A C 1.418 178.956 177.584 -0.076 0.000 1.187 39 A CA 0.610 52.574 52.037 -0.123 0.000 0.823 39 A CB -0.029 18.898 19.000 -0.121 0.000 0.846 39 A HN 0.325 nan 8.150 nan 0.000 0.486 40 R N 0.834 121.290 120.500 -0.073 0.000 2.438 40 R HA 0.173 4.513 4.340 -0.000 0.000 0.287 40 R C -0.297 176.007 176.300 0.007 0.000 1.077 40 R CA 0.084 56.140 56.100 -0.072 0.000 1.034 40 R CB 0.484 30.667 30.300 -0.195 0.000 0.993 40 R HN 0.550 nan 8.270 nan 0.000 0.459 41 Q N 1.604 121.407 119.800 0.006 0.000 2.368 41 Q HA 0.253 4.593 4.340 -0.000 0.000 0.263 41 Q C 0.826 176.860 176.000 0.056 0.000 1.009 41 Q CA -0.376 55.443 55.803 0.027 0.000 0.818 41 Q CB 1.436 30.178 28.738 0.007 0.000 1.239 41 Q HN 0.824 nan 8.270 nan 0.000 0.464 42 G N 2.391 111.237 108.800 0.077 0.000 2.988 42 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.204 42 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.204 42 G C 0.069 175.001 174.900 0.054 0.000 1.378 42 G CA 1.073 46.221 45.100 0.080 0.000 0.781 42 G HN 1.252 nan 8.290 nan 0.000 0.738 43 T N -1.620 112.953 114.554 0.031 0.000 1.523 43 T HA -0.112 4.238 4.350 -0.000 0.000 0.647 43 T C -0.101 174.615 174.700 0.026 0.000 0.953 43 T CA 1.166 63.280 62.100 0.022 0.000 3.437 43 T CB -0.979 67.899 68.868 0.017 0.000 1.965 43 T HN 0.764 nan 8.240 nan 0.000 0.376 44 R N 1.930 122.444 120.500 0.023 0.000 2.740 44 R HA 0.863 5.203 4.340 -0.000 0.000 0.273 44 R C 0.716 177.027 176.300 0.019 0.000 0.998 44 R CA -0.297 55.819 56.100 0.025 0.000 0.900 44 R CB 1.807 32.127 30.300 0.033 0.000 1.223 44 R HN 0.715 nan 8.270 nan 0.000 0.466 45 A N 1.081 123.912 122.820 0.019 0.000 3.802 45 A HA 0.292 4.612 4.320 -0.000 0.000 0.184 45 A C -0.739 176.855 177.584 0.017 0.000 1.893 45 A CA 0.394 52.439 52.037 0.015 0.000 1.357 45 A CB -0.217 18.791 19.000 0.013 0.000 1.178 45 A HN 0.563 nan 8.150 nan 0.000 0.371 46 Q N -0.707 119.103 119.800 0.017 0.000 3.050 46 Q HA -0.102 4.238 4.340 -0.000 0.000 0.074 46 Q C -1.280 174.726 176.000 0.010 0.000 1.613 46 Q CA 0.979 56.793 55.803 0.018 0.000 0.348 46 Q CB -1.006 27.750 28.738 0.030 0.000 0.599 46 Q HN 0.697 nan 8.270 nan 0.000 0.321 47 K N 1.696 122.097 120.400 0.002 0.000 2.483 47 K HA 0.393 4.713 4.320 -0.000 0.000 0.256 47 K C 0.512 177.102 176.600 -0.018 0.000 0.961 47 K CA -0.308 55.976 56.287 -0.006 0.000 0.873 47 K CB 1.553 34.048 32.500 -0.008 0.000 1.107 47 K HN 0.729 nan 8.250 nan 0.000 0.432 48 T N -0.582 113.960 114.554 -0.021 0.000 2.734 48 T HA -0.023 4.327 4.350 -0.000 0.000 0.314 48 T C 1.234 175.902 174.700 -0.053 0.000 1.057 48 T CA -0.237 61.839 62.100 -0.041 0.000 1.047 48 T CB 0.555 69.403 68.868 -0.033 0.000 0.991 48 T HN 0.758 nan 8.240 nan 0.000 0.540 49 R N 0.412 120.867 120.500 -0.076 0.000 2.377 49 R HA 0.132 4.472 4.340 -0.000 0.000 0.207 49 R C 1.693 177.947 176.300 -0.077 0.000 1.075 49 R CA 0.926 56.974 56.100 -0.086 0.000 1.035 49 R CB -0.671 29.561 30.300 -0.114 0.000 0.857 49 R HN 0.631 nan 8.270 nan 0.000 0.475 50 A N 1.508 124.293 122.820 -0.058 0.000 1.984 50 A HA 0.054 4.374 4.320 -0.000 0.000 0.203 50 A C 1.712 179.274 177.584 -0.037 0.000 1.292 50 A CA 0.029 52.037 52.037 -0.048 0.000 0.782 50 A CB 0.165 19.142 19.000 -0.039 0.000 0.924 50 A HN 0.381 nan 8.150 nan 0.000 0.475 51 E N 0.576 120.758 120.200 -0.030 0.000 2.150 51 E HA -0.013 4.337 4.350 -0.000 0.000 0.193 51 E C 0.170 176.757 176.600 -0.023 0.000 0.985 51 E CA 0.544 56.931 56.400 -0.022 0.000 0.814 51 E CB -0.418 29.273 29.700 -0.015 0.000 0.752 51 E HN 0.348 nan 8.360 nan 0.000 0.466 52 V N 2.765 122.661 119.914 -0.029 0.000 2.901 52 V HA -0.062 4.058 4.120 -0.000 0.000 0.307 52 V C 0.849 176.926 176.094 -0.028 0.000 1.084 52 V CA 0.560 62.844 62.300 -0.027 0.000 1.184 52 V CB 0.674 32.477 31.823 -0.034 0.000 0.941 52 V HN 0.309 nan 8.190 nan 0.000 0.493 53 T N 1.540 116.081 114.554 -0.021 0.000 2.856 53 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 53 T C 0.192 174.877 174.700 -0.025 0.000 0.980 53 T CA 0.270 62.358 62.100 -0.020 0.000 1.091 53 T CB 1.363 70.224 68.868 -0.012 0.000 0.936 53 T HN 1.403 nan 8.240 nan 0.000 0.503 54 G N 1.066 109.849 108.800 -0.029 0.000 2.441 54 G HA2 0.484 4.444 3.960 -0.000 0.000 0.225 54 G HA3 0.484 4.444 3.960 -0.000 0.000 0.225 54 G C -1.049 173.830 174.900 -0.036 0.000 1.200 54 G CA -0.165 44.914 45.100 -0.034 0.000 0.947 54 G HN 1.321 nan 8.290 nan 0.000 0.484 55 S N -1.283 114.389 115.700 -0.047 0.000 2.540 55 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 55 S C 1.221 175.785 174.600 -0.061 0.000 1.123 55 S CA 0.851 59.025 58.200 -0.042 0.000 0.907 55 S CB 1.291 64.474 63.200 -0.027 0.000 1.081 55 S HN 1.959 nan 8.310 nan 0.000 0.476 56 G N 2.503 111.273 108.800 -0.050 0.000 2.479 56 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.220 56 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.220 56 G C 0.607 175.474 174.900 -0.055 0.000 1.115 56 G CA 0.480 45.545 45.100 -0.058 0.000 0.757 56 G HN 0.780 nan 8.290 nan 0.000 0.560 57 K N 0.705 121.085 120.400 -0.034 0.000 2.484 57 K HA 0.094 4.414 4.320 -0.000 0.000 0.280 57 K C -0.522 176.050 176.600 -0.048 0.000 1.013 57 K CA 0.128 56.408 56.287 -0.012 0.000 1.029 57 K CB 0.249 32.751 32.500 0.002 0.000 0.902 57 K HN -0.044 nan 8.250 nan 0.000 0.481 58 K N 5.499 125.887 120.400 -0.021 0.000 2.182 58 K HA 0.260 4.580 4.320 -0.000 0.000 0.262 58 K C -2.132 174.483 176.600 0.026 0.000 0.957 58 K CA -2.143 54.073 56.287 -0.118 0.000 0.842 58 K CB 1.323 33.624 32.500 -0.331 0.000 1.099 58 K HN 0.320 nan 8.250 nan 0.000 0.438 59 P HA -0.104 nan 4.420 nan 0.000 0.236 59 P C 0.076 177.502 177.300 0.211 0.000 1.172 59 P CA 0.258 63.421 63.100 0.105 0.000 0.759 59 P CB 0.079 31.854 31.700 0.125 0.000 0.843 60 W N -0.042 121.274 121.300 0.027 0.000 1.494 60 W HA -0.464 4.196 4.660 -0.000 0.000 0.270 60 W C 1.780 178.318 176.519 0.031 0.000 0.894 60 W CA 0.809 58.167 57.345 0.022 0.000 0.899 60 W CB -0.518 28.941 29.460 -0.001 0.000 0.884 60 W HN -0.096 nan 8.180 nan 0.000 0.572 61 R N -1.132 119.568 120.500 0.334 0.000 3.621 61 R HA -0.304 4.036 4.340 -0.000 0.000 0.410 61 R C 1.143 177.409 176.300 -0.056 0.000 0.541 61 R CA 2.252 58.405 56.100 0.088 0.000 1.518 61 R CB -1.938 28.438 30.300 0.127 0.000 2.022 61 R HN 0.721 nan 8.270 nan 0.000 0.356 62 Q N 0.092 119.902 119.800 0.017 0.000 2.286 62 Q HA -0.289 4.051 4.340 -0.000 0.000 0.417 62 Q C -0.816 175.161 176.000 -0.039 0.000 0.587 62 Q CA 2.859 58.523 55.803 -0.232 0.000 0.976 62 Q CB -0.744 27.406 28.738 -0.980 0.000 2.322 62 Q HN 0.487 nan 8.270 nan 0.000 0.927 63 K N 0.203 120.528 120.400 -0.126 0.000 2.237 63 K HA 0.374 4.694 4.320 -0.000 0.000 0.270 63 K C 0.718 177.301 176.600 -0.029 0.000 1.015 63 K CA 0.431 56.687 56.287 -0.052 0.000 0.949 63 K CB 0.845 33.302 32.500 -0.072 0.000 0.976 63 K HN 0.748 nan 8.250 nan 0.000 0.472 64 G N 0.889 109.687 108.800 -0.004 0.000 2.850 64 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.207 64 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.207 64 G C 0.381 175.293 174.900 0.020 0.000 1.302 64 G CA 0.100 45.201 45.100 0.002 0.000 0.832 64 G HN 0.651 nan 8.290 nan 0.000 0.543 65 T N 1.270 115.847 114.554 0.038 0.000 2.899 65 T HA 0.505 4.855 4.350 -0.000 0.000 0.295 65 T C 1.829 176.562 174.700 0.055 0.000 1.033 65 T CA 0.877 63.008 62.100 0.052 0.000 1.084 65 T CB 1.030 69.945 68.868 0.079 0.000 0.979 65 T HN 1.191 nan 8.240 nan 0.000 0.532 66 G N 3.463 112.290 108.800 0.045 0.000 2.422 66 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.218 66 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.218 66 G C 0.778 175.707 174.900 0.050 0.000 1.140 66 G CA 0.641 45.765 45.100 0.040 0.000 0.775 66 G HN 0.911 nan 8.290 nan 0.000 0.545 67 R N 0.419 120.956 120.500 0.062 0.000 2.944 67 R HA 0.493 4.833 4.340 -0.000 0.000 0.279 67 R C -0.080 176.281 176.300 0.102 0.000 1.048 67 R CA 0.388 56.530 56.100 0.070 0.000 1.196 67 R CB 0.166 30.517 30.300 0.084 0.000 1.134 67 R HN 0.107 nan 8.270 nan 0.000 0.525 68 A N 1.185 124.068 122.820 0.104 0.000 2.324 68 A HA 0.580 4.900 4.320 -0.000 0.000 0.330 68 A C -0.023 177.685 177.584 0.207 0.000 1.165 68 A CA -0.885 51.233 52.037 0.135 0.000 0.813 68 A CB 0.718 19.771 19.000 0.088 0.000 1.197 68 A HN 0.755 nan 8.150 nan 0.000 0.484 69 R N 0.823 121.476 120.500 0.255 0.000 3.420 69 R HA -0.290 4.050 4.340 -0.000 0.000 0.609 69 R C 0.626 176.964 176.300 0.063 0.000 0.241 69 R CA 2.143 58.421 56.100 0.296 0.000 1.874 69 R CB -2.059 28.338 30.300 0.162 0.000 0.810 69 R HN 2.507 nan 8.270 nan 0.000 0.638 70 S N -2.056 113.502 115.700 -0.236 0.000 2.918 70 S HA 0.087 4.557 4.470 -0.000 0.000 0.837 70 S C 0.249 174.035 174.600 -1.355 0.000 0.719 70 S CA 1.306 59.188 58.200 -0.530 0.000 1.551 70 S CB -1.120 62.016 63.200 -0.107 0.000 1.093 70 S HN 1.338 nan 8.310 nan 0.000 0.622 71 G N 1.469 109.633 108.800 -1.060 0.000 3.342 71 G HA2 0.565 4.525 3.960 -0.000 0.000 0.252 71 G HA3 0.565 4.525 3.960 -0.000 0.000 0.252 71 G C 0.028 174.517 174.900 -0.685 0.000 1.011 71 G CA 0.650 45.164 45.100 -0.976 0.000 0.869 71 G HN 2.067 nan 8.290 nan 0.000 0.514 72 S N -0.789 114.454 115.700 -0.761 0.000 2.709 72 S HA 0.097 4.567 4.470 -0.000 0.000 0.305 72 S C -0.409 173.736 174.600 -0.759 0.000 0.974 72 S CA -0.647 57.203 58.200 -0.584 0.000 0.837 72 S CB 0.357 63.310 63.200 -0.412 0.000 1.032 72 S HN 0.317 nan 8.310 nan 0.000 0.461 73 I N 3.630 123.896 120.570 -0.506 0.000 3.616 73 I HA 0.246 4.416 4.170 -0.000 0.000 0.306 73 I C 0.782 176.721 176.117 -0.297 0.000 1.232 73 I CA 0.550 61.594 61.300 -0.427 0.000 1.182 73 I CB -0.449 37.462 38.000 -0.148 0.000 1.007 73 I HN 0.600 nan 8.210 nan 0.000 0.479 74 K N -0.389 119.798 120.400 -0.354 0.000 2.483 74 K HA 0.212 4.532 4.320 -0.000 0.000 0.206 74 K C 0.554 177.022 176.600 -0.221 0.000 1.086 74 K CA -0.153 56.009 56.287 -0.208 0.000 1.052 74 K CB 0.818 33.218 32.500 -0.167 0.000 0.904 74 K HN 0.040 nan 8.250 nan 0.000 0.557 75 S N 2.964 118.434 115.700 -0.383 0.000 2.555 75 S HA 0.035 4.505 4.470 -0.000 0.000 0.293 75 S C -1.740 172.848 174.600 -0.021 0.000 1.248 75 S CA -1.047 56.984 58.200 -0.282 0.000 1.096 75 S CB 0.587 63.454 63.200 -0.555 0.000 0.881 75 S HN 0.046 nan 8.310 nan 0.000 0.498 76 P HA -0.171 nan 4.420 nan 0.000 0.218 76 P C 0.844 178.179 177.300 0.058 0.000 1.147 76 P CA 1.234 64.324 63.100 -0.017 0.000 0.827 76 P CB -0.004 31.646 31.700 -0.084 0.000 0.778 77 I N -3.961 116.693 120.570 0.139 0.000 2.277 77 I HA -0.104 4.066 4.170 -0.000 0.000 0.243 77 I C 1.808 178.059 176.117 0.224 0.000 1.094 77 I CA 0.394 61.800 61.300 0.176 0.000 1.393 77 I CB -0.902 37.241 38.000 0.237 0.000 1.078 77 I HN -0.041 nan 8.210 nan 0.000 0.417 78 W N 2.687 123.950 121.300 -0.062 0.000 2.388 78 W HA -0.144 4.516 4.660 -0.000 0.000 0.349 78 W C 2.114 178.607 176.519 -0.045 0.000 1.254 78 W CA 0.012 57.323 57.345 -0.056 0.000 1.380 78 W CB 0.303 29.723 29.460 -0.066 0.000 1.224 78 W HN 0.194 nan 8.180 nan 0.000 0.613 79 R N 1.034 121.584 120.500 0.083 0.000 2.151 79 R HA -0.146 4.194 4.340 -0.000 0.000 0.220 79 R C 0.988 177.329 176.300 0.068 0.000 1.120 79 R CA 2.017 58.137 56.100 0.034 0.000 0.882 79 R CB -0.880 29.415 30.300 -0.008 0.000 0.806 79 R HN 0.417 nan 8.270 nan 0.000 0.440 80 S N -0.388 115.360 115.700 0.080 0.000 2.592 80 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 80 S C 0.277 174.912 174.600 0.059 0.000 1.326 80 S CA -0.495 57.740 58.200 0.057 0.000 1.024 80 S CB 1.228 64.456 63.200 0.047 0.000 0.921 80 S HN 0.888 nan 8.310 nan 0.000 0.527 81 G N 0.286 109.103 108.800 0.028 0.000 2.901 81 G HA2 0.368 4.328 3.960 -0.000 0.000 0.654 81 G HA3 0.368 4.328 3.960 -0.000 0.000 0.654 81 G C 0.296 175.200 174.900 0.007 0.000 1.550 81 G CA -0.267 44.839 45.100 0.009 0.000 0.978 81 G HN 2.089 nan 8.290 nan 0.000 0.566 82 G N -1.677 107.112 108.800 -0.019 0.000 1.884 82 G HA2 0.478 4.438 3.960 -0.000 0.000 0.053 82 G HA3 0.478 4.438 3.960 -0.000 0.000 0.053 82 G C 0.498 175.366 174.900 -0.053 0.000 0.780 82 G CA 1.408 46.487 45.100 -0.034 0.000 1.118 82 G HN 2.599 nan 8.290 nan 0.000 0.344 83 V N 1.282 121.167 119.914 -0.048 0.000 4.923 83 V HA -0.234 3.886 4.120 -0.000 0.000 0.378 83 V C 1.744 177.765 176.094 -0.122 0.000 0.678 83 V CA 1.860 64.128 62.300 -0.053 0.000 1.503 83 V CB -2.453 29.356 31.823 -0.023 0.000 1.812 83 V HN 1.416 nan 8.190 nan 0.000 0.469 84 T N 2.916 117.342 114.554 -0.213 0.000 2.544 84 T HA -0.158 4.192 4.350 -0.000 0.000 0.264 84 T C 0.537 174.879 174.700 -0.596 0.000 1.096 84 T CA 2.626 64.420 62.100 -0.509 0.000 1.181 84 T CB -0.203 68.202 68.868 -0.772 0.000 0.864 84 T HN 0.590 nan 8.240 nan 0.000 0.415 85 F N 1.539 121.489 119.950 0.000 0.000 2.550 85 F HA 0.620 5.147 4.527 -0.000 0.000 0.312 85 F C 0.597 176.397 175.800 -0.001 0.000 1.256 85 F CA -1.601 56.398 58.000 -0.002 0.000 1.182 85 F CB -0.520 38.479 39.000 -0.000 0.000 1.383 85 F HN 0.093 nan 8.300 nan 0.000 0.541 86 A N 1.631 124.501 122.820 0.083 0.000 2.504 86 A HA 0.334 4.654 4.320 -0.000 0.000 0.280 86 A C 1.107 178.734 177.584 0.072 0.000 1.125 86 A CA 0.293 52.365 52.037 0.058 0.000 0.873 86 A CB -0.975 18.038 19.000 0.021 0.000 0.997 86 A HN 0.724 nan 8.150 nan 0.000 0.542 87 A N 4.151 127.017 122.820 0.076 0.000 2.577 87 A HA 0.424 4.744 4.320 -0.000 0.000 0.233 87 A C 0.866 178.474 177.584 0.039 0.000 1.076 87 A CA 0.468 52.541 52.037 0.059 0.000 0.767 87 A CB 0.150 19.184 19.000 0.056 0.000 1.017 87 A HN 0.852 nan 8.150 nan 0.000 0.511 88 R N 0.067 120.583 120.500 0.026 0.000 2.855 88 R HA 0.443 4.783 4.340 -0.000 0.000 0.266 88 R C -3.031 173.273 176.300 0.007 0.000 1.034 88 R CA -2.272 53.836 56.100 0.015 0.000 0.944 88 R CB 0.245 30.550 30.300 0.009 0.000 1.219 88 R HN 0.402 nan 8.270 nan 0.000 0.474 89 P HA -0.036 nan 4.420 nan 0.000 0.253 89 P C -0.397 176.889 177.300 -0.024 0.000 1.170 89 P CA 0.754 63.854 63.100 0.001 0.000 0.806 89 P CB 0.341 32.041 31.700 -0.001 0.000 0.775 90 Q N 1.927 121.705 119.800 -0.037 0.000 2.298 90 Q HA 0.510 4.850 4.340 -0.000 0.000 0.181 90 Q C -0.408 175.492 176.000 -0.166 0.000 1.004 90 Q CA -0.514 55.203 55.803 -0.143 0.000 1.050 90 Q CB 0.792 29.367 28.738 -0.271 0.000 1.254 90 Q HN 0.295 nan 8.270 nan 0.000 0.531 91 D N -0.559 119.642 120.400 -0.333 0.000 2.452 91 D HA 0.187 4.827 4.640 -0.000 0.000 0.226 91 D C -1.590 174.532 176.300 -0.297 0.000 1.366 91 D CA -0.340 53.538 54.000 -0.203 0.000 0.986 91 D CB 0.340 41.078 40.800 -0.105 0.000 1.420 91 D HN 0.472 nan 8.370 nan 0.000 0.583 92 H N 1.185 120.235 119.070 -0.035 0.000 2.595 92 H HA 0.431 4.987 4.556 -0.000 0.000 0.264 92 H C -0.267 175.033 175.328 -0.047 0.000 1.503 92 H CA -0.453 55.573 56.048 -0.037 0.000 1.142 92 H CB 0.346 30.088 29.762 -0.034 0.000 1.554 92 H HN 0.016 nan 8.280 nan 0.000 0.501 93 S N 1.931 117.642 115.700 0.020 0.000 2.543 93 S HA 0.140 4.610 4.470 -0.000 0.000 0.299 93 S C 0.286 174.873 174.600 -0.021 0.000 1.125 93 S CA -0.789 57.405 58.200 -0.011 0.000 1.098 93 S CB 0.276 63.457 63.200 -0.031 0.000 1.063 93 S HN 0.515 nan 8.310 nan 0.000 0.493 94 Q N 1.949 121.741 119.800 -0.014 0.000 2.584 94 Q HA 0.209 4.549 4.340 -0.000 0.000 0.218 94 Q C 1.364 177.348 176.000 -0.027 0.000 1.079 94 Q CA -0.318 55.475 55.803 -0.016 0.000 1.008 94 Q CB 0.746 29.479 28.738 -0.009 0.000 1.267 94 Q HN 0.419 nan 8.270 nan 0.000 0.586 95 K N 0.029 120.415 120.400 -0.023 0.000 2.054 95 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 95 K C -0.340 176.243 176.600 -0.029 0.000 1.031 95 K CA 0.678 56.949 56.287 -0.028 0.000 0.952 95 K CB 0.131 32.619 32.500 -0.020 0.000 0.775 95 K HN 0.443 nan 8.250 nan 0.000 0.447 96 V N 3.357 123.263 119.914 -0.013 0.000 3.814 96 V HA -0.225 3.895 4.120 -0.000 0.000 0.480 96 V C -0.365 175.729 176.094 0.001 0.000 0.682 96 V CA 0.361 62.662 62.300 0.002 0.000 1.959 96 V CB -1.435 30.392 31.823 0.007 0.000 2.372 96 V HN 0.617 nan 8.190 nan 0.000 0.501 97 N N 5.354 124.063 118.700 0.016 0.000 2.207 97 N HA 0.023 4.763 4.740 -0.000 0.000 0.223 97 N C 1.231 176.775 175.510 0.056 0.000 1.339 97 N CA 0.288 53.351 53.050 0.022 0.000 0.889 97 N CB 0.701 39.201 38.487 0.022 0.000 1.128 97 N HN 0.857 nan 8.380 nan 0.000 0.456 98 K N 0.705 121.140 120.400 0.058 0.000 2.007 98 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 98 K C 1.344 178.018 176.600 0.123 0.000 1.047 98 K CA 1.084 57.435 56.287 0.107 0.000 0.937 98 K CB -0.099 32.443 32.500 0.069 0.000 0.718 98 K HN 0.351 nan 8.250 nan 0.000 0.438 99 K N 0.279 120.718 120.400 0.065 0.000 2.097 99 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 99 K C 2.154 178.777 176.600 0.038 0.000 1.049 99 K CA 1.836 58.146 56.287 0.038 0.000 0.933 99 K CB -0.131 32.380 32.500 0.019 0.000 0.717 99 K HN 0.296 nan 8.250 nan 0.000 0.442 100 M N -0.655 118.980 119.600 0.058 0.000 2.492 100 M HA -0.104 4.376 4.480 -0.000 0.000 0.262 100 M C 1.838 178.195 176.300 0.096 0.000 1.090 100 M CA 0.990 56.322 55.300 0.052 0.000 1.110 100 M CB -0.063 32.566 32.600 0.048 0.000 1.407 100 M HN 0.130 nan 8.290 nan 0.000 0.470 101 Y N 1.246 121.538 120.300 -0.013 0.000 2.314 101 Y HA -0.026 4.524 4.550 -0.000 0.000 0.294 101 Y C 2.302 178.189 175.900 -0.022 0.000 1.119 101 Y CA 1.262 59.356 58.100 -0.009 0.000 1.179 101 Y CB -0.027 38.435 38.460 0.003 0.000 1.025 101 Y HN 0.001 nan 8.280 nan 0.000 0.541 102 R N 0.194 120.628 120.500 -0.110 0.000 2.075 102 R HA -0.079 4.261 4.340 -0.000 0.000 0.230 102 R C 2.631 178.818 176.300 -0.188 0.000 1.140 102 R CA 1.305 57.281 56.100 -0.208 0.000 0.928 102 R CB -1.775 28.470 30.300 -0.093 0.000 0.834 102 R HN 0.482 nan 8.270 nan 0.000 0.429 103 G N 1.326 110.063 108.800 -0.105 0.000 2.513 103 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 103 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 103 G C 1.673 176.512 174.900 -0.101 0.000 1.160 103 G CA 1.881 46.927 45.100 -0.091 0.000 0.767 103 G HN 0.483 nan 8.290 nan 0.000 0.571 104 A N 0.661 123.424 122.820 -0.094 0.000 1.869 104 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 104 A C 1.989 179.506 177.584 -0.113 0.000 1.203 104 A CA 1.275 53.264 52.037 -0.080 0.000 0.638 104 A CB -0.637 18.343 19.000 -0.033 0.000 0.831 104 A HN 0.379 nan 8.150 nan 0.000 0.450 105 L N -0.648 120.441 121.223 -0.223 0.000 2.974 105 L HA 0.034 4.374 4.340 -0.000 0.000 0.250 105 L C 1.261 178.004 176.870 -0.212 0.000 1.376 105 L CA 0.320 55.018 54.840 -0.238 0.000 1.170 105 L CB -0.301 41.522 42.059 -0.394 0.000 1.577 105 L HN 0.454 nan 8.230 nan 0.000 0.429 106 K N -1.427 118.885 120.400 -0.146 0.000 2.868 106 K HA 0.017 4.337 4.320 -0.000 0.000 0.197 106 K C 1.883 178.452 176.600 -0.050 0.000 1.543 106 K CA 0.747 56.942 56.287 -0.154 0.000 1.212 106 K CB 0.278 32.685 32.500 -0.156 0.000 1.840 106 K HN 0.197 nan 8.250 nan 0.000 0.571 107 S N 1.371 117.077 115.700 0.011 0.000 2.522 107 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 107 S C 1.740 176.513 174.600 0.289 0.000 0.986 107 S CA 0.280 58.568 58.200 0.146 0.000 0.929 107 S CB 0.110 63.372 63.200 0.104 0.000 0.769 107 S HN 0.217 nan 8.310 nan 0.000 0.529 108 I N 0.176 120.842 120.570 0.161 0.000 3.035 108 I HA 0.236 4.406 4.170 -0.000 0.000 0.271 108 I C 1.682 177.840 176.117 0.069 0.000 1.190 108 I CA 0.493 61.898 61.300 0.175 0.000 1.472 108 I CB -0.088 37.973 38.000 0.101 0.000 1.116 108 I HN 0.381 nan 8.210 nan 0.000 0.443 109 L N -0.091 121.146 121.223 0.023 0.000 2.200 109 L HA 0.070 4.410 4.340 -0.000 0.000 0.200 109 L C 2.520 179.428 176.870 0.063 0.000 1.072 109 L CA 1.577 56.429 54.840 0.022 0.000 0.787 109 L CB -0.644 41.389 42.059 -0.042 0.000 0.957 109 L HN 0.025 nan 8.230 nan 0.000 0.459 110 S N -0.682 115.046 115.700 0.047 0.000 2.400 110 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 110 S C 1.970 176.600 174.600 0.050 0.000 1.025 110 S CA 1.177 59.424 58.200 0.078 0.000 0.993 110 S CB -0.325 62.907 63.200 0.054 0.000 0.808 110 S HN 0.460 nan 8.310 nan 0.000 0.478 111 E N 1.138 121.351 120.200 0.021 0.000 2.153 111 E HA -0.056 4.294 4.350 -0.000 0.000 0.194 111 E C 1.956 178.523 176.600 -0.056 0.000 0.988 111 E CA 0.753 57.110 56.400 -0.072 0.000 0.811 111 E CB -0.400 29.175 29.700 -0.208 0.000 0.746 111 E HN 0.539 nan 8.360 nan 0.000 0.466 112 L N -0.290 120.926 121.223 -0.011 0.000 2.191 112 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 112 L C 2.398 179.271 176.870 0.005 0.000 1.103 112 L CA 0.558 55.397 54.840 -0.002 0.000 0.769 112 L CB -0.206 41.866 42.059 0.022 0.000 0.908 112 L HN 0.020 nan 8.230 nan 0.000 0.438 113 V N -0.432 119.499 119.914 0.029 0.000 2.346 113 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 113 V C 2.537 178.633 176.094 0.003 0.000 1.037 113 V CA 1.443 63.758 62.300 0.026 0.000 1.029 113 V CB -0.470 31.393 31.823 0.067 0.000 0.663 113 V HN 0.396 nan 8.190 nan 0.000 0.454 114 R N -0.093 120.405 120.500 -0.003 0.000 2.081 114 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 114 R C 2.041 178.321 176.300 -0.033 0.000 1.131 114 R CA 1.273 57.362 56.100 -0.019 0.000 0.960 114 R CB -0.275 30.008 30.300 -0.029 0.000 0.856 114 R HN 0.515 nan 8.270 nan 0.000 0.436 115 Q N 1.355 121.126 119.800 -0.048 0.000 2.329 115 Q HA -0.031 4.309 4.340 -0.000 0.000 0.208 115 Q C -0.992 174.989 176.000 -0.032 0.000 0.934 115 Q CA 0.074 55.847 55.803 -0.051 0.000 0.951 115 Q CB -0.101 28.593 28.738 -0.074 0.000 1.017 115 Q HN 0.403 nan 8.270 nan 0.000 0.490 116 D N -0.364 120.022 120.400 -0.023 0.000 2.980 116 D HA -0.241 4.399 4.640 -0.000 0.000 0.218 116 D C -0.221 176.069 176.300 -0.018 0.000 1.225 116 D CA 0.623 54.612 54.000 -0.018 0.000 0.804 116 D CB -0.730 40.059 40.800 -0.017 0.000 0.906 116 D HN 0.295 nan 8.370 nan 0.000 0.396 117 R N 0.198 120.689 120.500 -0.017 0.000 2.566 117 R HA 0.324 4.664 4.340 -0.000 0.000 0.388 117 R C -0.148 176.140 176.300 -0.019 0.000 0.989 117 R CA -0.591 55.500 56.100 -0.015 0.000 1.164 117 R CB 0.879 31.172 30.300 -0.012 0.000 1.459 117 R HN 0.378 nan 8.270 nan 0.000 0.553 118 L N 2.359 123.569 121.223 -0.021 0.000 2.324 118 L HA 0.447 4.787 4.340 -0.000 0.000 0.274 118 L C -0.803 176.042 176.870 -0.041 0.000 1.012 118 L CA -0.659 54.163 54.840 -0.030 0.000 0.859 118 L CB 1.131 43.180 42.059 -0.017 0.000 1.224 118 L HN 0.054 nan 8.230 nan 0.000 0.429 119 I N 5.733 126.276 120.570 -0.047 0.000 2.257 119 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 119 I C 0.281 176.374 176.117 -0.040 0.000 1.137 119 I CA -0.134 61.144 61.300 -0.037 0.000 1.255 119 I CB 1.005 38.990 38.000 -0.026 0.000 1.485 119 I HN 0.160 nan 8.210 nan 0.000 0.534 120 V N 8.394 128.279 119.914 -0.048 0.000 2.455 120 V HA 0.465 4.585 4.120 -0.000 0.000 0.273 120 V C 0.068 176.150 176.094 -0.021 0.000 1.045 120 V CA -0.104 62.166 62.300 -0.049 0.000 0.976 120 V CB 1.382 33.153 31.823 -0.087 0.000 0.993 120 V HN 0.430 nan 8.190 nan 0.000 0.475 121 V N 3.592 123.511 119.914 0.008 0.000 3.001 121 V HA 0.746 4.866 4.120 -0.000 0.000 0.314 121 V C -0.341 175.771 176.094 0.030 0.000 1.099 121 V CA -0.964 61.354 62.300 0.030 0.000 0.989 121 V CB 2.007 33.878 31.823 0.080 0.000 1.040 121 V HN 0.884 nan 8.190 nan 0.000 0.434 122 E N 1.965 122.176 120.200 0.019 0.000 2.053 122 E HA 0.449 4.799 4.350 -0.000 0.000 0.297 122 E C -0.426 176.191 176.600 0.027 0.000 1.173 122 E CA -0.084 56.324 56.400 0.013 0.000 1.219 122 E CB -0.991 28.709 29.700 0.001 0.000 1.103 122 E HN 0.721 nan 8.360 nan 0.000 0.476 123 K N 0.060 120.491 120.400 0.051 0.000 8.802 123 K HA -0.095 4.225 4.320 -0.000 0.000 0.670 123 K C -1.021 175.666 176.600 0.145 0.000 2.556 123 K CA -0.002 56.331 56.287 0.076 0.000 1.923 123 K CB -0.595 31.926 32.500 0.034 0.000 2.053 123 K HN 0.372 nan 8.250 nan 0.000 0.368 124 F N 0.990 120.931 119.950 -0.015 0.000 2.615 124 F HA 0.695 5.222 4.527 -0.000 0.000 0.312 124 F C -0.813 174.984 175.800 -0.006 0.000 1.119 124 F CA 0.212 58.205 58.000 -0.013 0.000 0.979 124 F CB 2.337 41.326 39.000 -0.019 0.000 1.266 124 F HN 0.539 nan 8.300 nan 0.000 0.444 125 S N 3.114 118.701 115.700 -0.188 0.000 2.645 125 S HA 0.695 5.165 4.470 -0.000 0.000 0.268 125 S C -2.391 172.117 174.600 -0.154 0.000 1.110 125 S CA -0.391 57.796 58.200 -0.021 0.000 0.823 125 S CB 1.013 64.219 63.200 0.010 0.000 1.091 125 S HN 0.946 nan 8.310 nan 0.000 0.466 126 V N 1.726 121.619 119.914 -0.034 0.000 3.126 126 V HA 0.636 4.756 4.120 -0.000 0.000 0.314 126 V C 0.274 176.355 176.094 -0.023 0.000 1.138 126 V CA -0.385 61.889 62.300 -0.043 0.000 1.034 126 V CB 1.925 33.753 31.823 0.008 0.000 1.075 126 V HN 1.027 nan 8.190 nan 0.000 0.442 127 E N 1.881 122.067 120.200 -0.024 0.000 2.024 127 E HA 0.256 4.606 4.350 -0.000 0.000 0.190 127 E C 0.458 177.057 176.600 -0.001 0.000 0.974 127 E CA 1.244 57.635 56.400 -0.015 0.000 0.810 127 E CB -0.201 29.487 29.700 -0.019 0.000 0.775 127 E HN 0.740 nan 8.360 nan 0.000 0.453 128 A N 1.347 124.168 122.820 0.001 0.000 2.384 128 A HA 0.544 4.864 4.320 -0.000 0.000 0.312 128 A C -2.576 175.014 177.584 0.010 0.000 1.113 128 A CA -1.804 50.237 52.037 0.006 0.000 0.779 128 A CB 1.126 20.128 19.000 0.002 0.000 1.307 128 A HN -0.150 nan 8.150 nan 0.000 0.436 129 P HA 0.115 nan 4.420 nan 0.000 0.254 129 P C -1.007 176.293 177.300 0.000 0.000 1.467 129 P CA 0.764 63.869 63.100 0.007 0.000 1.281 129 P CB -0.130 31.571 31.700 0.002 0.000 1.754 130 K N 1.325 121.729 120.400 0.006 0.000 2.601 130 K HA 0.181 4.501 4.320 -0.000 0.000 0.249 130 K C 0.706 177.312 176.600 0.011 0.000 0.966 130 K CA -0.287 56.003 56.287 0.004 0.000 0.827 130 K CB 1.491 33.994 32.500 0.004 0.000 1.178 130 K HN 0.141 nan 8.250 nan 0.000 0.437 131 T N -1.149 113.410 114.554 0.008 0.000 3.427 131 T HA -0.021 4.329 4.350 -0.000 0.000 0.256 131 T C 1.154 175.868 174.700 0.024 0.000 1.172 131 T CA 0.794 62.905 62.100 0.018 0.000 1.018 131 T CB 0.094 68.970 68.868 0.012 0.000 0.981 131 T HN 0.523 nan 8.240 nan 0.000 0.555 132 K N 0.615 121.026 120.400 0.018 0.000 2.225 132 K HA 0.250 4.570 4.320 -0.000 0.000 0.204 132 K C 2.052 178.663 176.600 0.018 0.000 1.047 132 K CA 0.062 56.359 56.287 0.017 0.000 0.970 132 K CB -0.104 32.402 32.500 0.010 0.000 0.939 132 K HN 0.332 nan 8.250 nan 0.000 0.472 133 L N 1.587 122.818 121.223 0.013 0.000 1.990 133 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 133 L C 2.569 179.450 176.870 0.017 0.000 1.072 133 L CA 0.855 55.699 54.840 0.006 0.000 0.755 133 L CB -0.892 41.165 42.059 -0.002 0.000 0.889 133 L HN 0.236 nan 8.230 nan 0.000 0.432 134 L N 0.912 122.158 121.223 0.039 0.000 2.079 134 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 134 L C 2.654 179.571 176.870 0.078 0.000 1.081 134 L CA 1.994 56.883 54.840 0.081 0.000 0.752 134 L CB -0.942 41.178 42.059 0.103 0.000 0.896 134 L HN 0.191 nan 8.230 nan 0.000 0.433 135 A N -1.389 121.463 122.820 0.054 0.000 2.019 135 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 135 A C 2.213 179.822 177.584 0.041 0.000 1.164 135 A CA 1.662 53.728 52.037 0.048 0.000 0.644 135 A CB -0.464 18.559 19.000 0.038 0.000 0.805 135 A HN 0.574 nan 8.150 nan 0.000 0.449 136 Q N -0.030 119.788 119.800 0.031 0.000 2.061 136 Q HA -0.033 4.307 4.340 -0.000 0.000 0.195 136 Q C 1.987 177.999 176.000 0.020 0.000 0.967 136 Q CA 1.876 57.690 55.803 0.018 0.000 0.829 136 Q CB -0.333 28.408 28.738 0.004 0.000 0.900 136 Q HN 0.420 nan 8.270 nan 0.000 0.450 137 K N 0.141 120.550 120.400 0.015 0.000 2.107 137 K HA -0.174 4.146 4.320 -0.000 0.000 0.211 137 K C 1.805 178.445 176.600 0.066 0.000 1.049 137 K CA 1.706 57.994 56.287 0.001 0.000 0.927 137 K CB -0.589 31.896 32.500 -0.025 0.000 0.714 137 K HN 0.317 nan 8.250 nan 0.000 0.452 138 L N 0.304 121.585 121.223 0.097 0.000 1.961 138 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 138 L C 2.573 179.478 176.870 0.058 0.000 1.075 138 L CA 1.913 56.810 54.840 0.095 0.000 0.749 138 L CB -0.816 41.291 42.059 0.080 0.000 0.890 138 L HN 0.269 nan 8.230 nan 0.000 0.433 139 K N 0.325 120.751 120.400 0.043 0.000 2.090 139 K HA -0.312 4.008 4.320 -0.000 0.000 0.218 139 K C 1.679 178.293 176.600 0.024 0.000 1.055 139 K CA 2.557 58.862 56.287 0.029 0.000 0.941 139 K CB -0.245 32.269 32.500 0.023 0.000 0.722 139 K HN 0.288 nan 8.250 nan 0.000 0.458 140 D N 0.337 120.749 120.400 0.020 0.000 2.084 140 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 140 D C 1.774 178.085 176.300 0.019 0.000 0.990 140 D CA 1.675 55.682 54.000 0.012 0.000 0.826 140 D CB -0.183 40.616 40.800 -0.002 0.000 0.971 140 D HN 0.395 nan 8.370 nan 0.000 0.453 141 M N 0.164 119.785 119.600 0.034 0.000 2.691 141 M HA 0.242 4.722 4.480 -0.000 0.000 0.227 141 M C 0.330 176.655 176.300 0.042 0.000 1.120 141 M CA 0.038 55.366 55.300 0.047 0.000 1.034 141 M CB 0.099 32.754 32.600 0.091 0.000 1.675 141 M HN -0.060 nan 8.290 nan 0.000 0.514 142 A N 1.725 124.565 122.820 0.034 0.000 2.091 142 A HA -0.158 4.162 4.320 -0.000 0.000 0.270 142 A C -0.439 177.163 177.584 0.030 0.000 1.368 142 A CA 0.636 52.690 52.037 0.028 0.000 0.745 142 A CB -1.916 17.096 19.000 0.020 0.000 1.173 142 A HN 0.592 nan 8.150 nan 0.000 0.322 143 L N 0.918 122.163 121.223 0.038 0.000 2.404 143 L HA 0.642 4.982 4.340 -0.000 0.000 0.272 143 L C 0.042 176.930 176.870 0.030 0.000 0.980 143 L CA -0.414 54.444 54.840 0.031 0.000 0.836 143 L CB 2.000 44.080 42.059 0.035 0.000 1.238 143 L HN 0.805 nan 8.230 nan 0.000 0.408 144 E N 1.897 122.114 120.200 0.028 0.000 2.293 144 E HA 0.363 4.713 4.350 -0.000 0.000 0.270 144 E C -0.987 175.642 176.600 0.049 0.000 0.879 144 E CA -0.870 55.553 56.400 0.038 0.000 0.756 144 E CB 2.201 31.926 29.700 0.040 0.000 1.208 144 E HN 0.442 nan 8.360 nan 0.000 0.428 145 D N 1.060 121.506 120.400 0.077 0.000 2.956 145 D HA -0.131 4.509 4.640 -0.000 0.000 0.240 145 D C -1.369 175.024 176.300 0.155 0.000 1.141 145 D CA 0.609 54.712 54.000 0.172 0.000 0.820 145 D CB -0.678 40.196 40.800 0.123 0.000 0.988 145 D HN 0.343 nan 8.370 nan 0.000 0.417 146 V N 2.382 122.282 119.914 -0.023 0.000 3.001 146 V HA 0.393 4.513 4.120 -0.000 0.000 0.314 146 V C 1.161 176.843 176.094 -0.687 0.000 1.099 146 V CA -1.098 61.056 62.300 -0.242 0.000 0.989 146 V CB 1.979 33.695 31.823 -0.179 0.000 1.040 146 V HN 0.226 nan 8.190 nan 0.000 0.434 147 L N 2.138 122.954 121.223 -0.678 0.000 2.116 147 L HA 0.356 4.696 4.340 -0.000 0.000 0.200 147 L C 0.934 177.516 176.870 -0.479 0.000 1.084 147 L CA 1.420 55.794 54.840 -0.775 0.000 0.766 147 L CB -0.057 41.697 42.059 -0.509 0.000 0.930 147 L HN 0.748 nan 8.230 nan 0.000 0.453 148 I N 1.039 121.372 120.570 -0.394 0.000 6.251 148 I HA -0.231 3.939 4.170 -0.000 0.000 0.126 148 I C 0.218 176.155 176.117 -0.300 0.000 1.823 148 I CA 0.303 61.347 61.300 -0.427 0.000 2.038 148 I CB -1.892 35.792 38.000 -0.528 0.000 3.460 148 I HN 0.325 nan 8.210 nan 0.000 0.169 149 I N 2.126 122.563 120.570 -0.221 0.000 2.436 149 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 149 I C 1.095 177.146 176.117 -0.110 0.000 1.083 149 I CA 0.502 61.717 61.300 -0.142 0.000 1.372 149 I CB 1.198 39.137 38.000 -0.101 0.000 1.408 149 I HN 0.459 nan 8.210 nan 0.000 0.516 150 T N 4.138 118.642 114.554 -0.083 0.000 2.816 150 T HA 0.344 4.694 4.350 -0.000 0.000 0.282 150 T C 1.185 175.872 174.700 -0.023 0.000 0.993 150 T CA 0.144 62.221 62.100 -0.038 0.000 0.994 150 T CB 1.413 70.275 68.868 -0.010 0.000 1.025 150 T HN 0.798 nan 8.240 nan 0.000 0.529 151 G N 0.396 109.194 108.800 -0.002 0.000 2.539 151 G HA2 0.083 4.043 3.960 -0.000 0.000 0.215 151 G HA3 0.083 4.043 3.960 -0.000 0.000 0.215 151 G C 1.203 176.103 174.900 -0.000 0.000 1.141 151 G CA 0.471 45.571 45.100 0.000 0.000 0.806 151 G HN 0.665 nan 8.290 nan 0.000 0.533 152 E N -1.557 118.644 120.200 0.002 0.000 2.576 152 E HA 0.306 4.656 4.350 -0.000 0.000 0.214 152 E C 0.462 177.058 176.600 -0.006 0.000 0.859 152 E CA -0.557 55.843 56.400 -0.000 0.000 1.399 152 E CB 0.374 30.079 29.700 0.008 0.000 1.374 152 E HN 0.190 nan 8.360 nan 0.000 0.718 153 L N 1.196 122.418 121.223 -0.001 0.000 0.585 153 L HA -0.146 4.194 4.340 -0.000 0.000 0.356 153 L C -2.179 174.704 176.870 0.021 0.000 0.963 153 L CA 0.934 55.772 54.840 -0.004 0.000 1.223 153 L CB 0.092 42.115 42.059 -0.058 0.000 0.011 153 L HN 0.357 nan 8.230 nan 0.000 0.091 154 D N 1.278 121.708 120.400 0.050 0.000 2.795 154 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 154 D C -0.186 176.207 176.300 0.155 0.000 1.278 154 D CA -0.409 53.639 54.000 0.080 0.000 0.839 154 D CB 0.965 41.809 40.800 0.074 0.000 1.700 154 D HN 0.624 nan 8.370 nan 0.000 0.549 155 E N 1.292 121.599 120.200 0.178 0.000 2.510 155 E HA -0.135 4.215 4.350 -0.000 0.000 0.202 155 E C 0.931 177.634 176.600 0.172 0.000 1.072 155 E CA 0.516 57.086 56.400 0.283 0.000 0.883 155 E CB -0.033 29.806 29.700 0.232 0.000 0.818 155 E HN 0.572 nan 8.360 nan 0.000 0.548 156 N N 0.548 119.325 118.700 0.128 0.000 2.251 156 N HA -0.115 4.625 4.740 -0.000 0.000 0.181 156 N C 1.645 177.210 175.510 0.092 0.000 1.019 156 N CA 0.436 53.535 53.050 0.083 0.000 0.862 156 N CB 0.051 38.576 38.487 0.064 0.000 0.992 156 N HN 0.117 nan 8.380 nan 0.000 0.429 157 L N -0.544 120.758 121.223 0.131 0.000 2.307 157 L HA 0.293 4.633 4.340 -0.000 0.000 0.211 157 L C 1.611 178.594 176.870 0.189 0.000 1.099 157 L CA 1.095 56.025 54.840 0.149 0.000 0.816 157 L CB -0.830 41.334 42.059 0.174 0.000 0.952 157 L HN 0.272 nan 8.230 nan 0.000 0.455 158 F N -1.031 118.941 119.950 0.038 0.000 2.259 158 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 158 F C 1.881 177.700 175.800 0.031 0.000 1.088 158 F CA 0.663 58.681 58.000 0.029 0.000 1.358 158 F CB 0.185 39.200 39.000 0.025 0.000 1.040 158 F HN 0.130 nan 8.300 nan 0.000 0.505 159 L N 0.828 121.981 121.223 -0.117 0.000 2.265 159 L HA 0.047 4.387 4.340 -0.000 0.000 0.215 159 L C 1.446 178.230 176.870 -0.143 0.000 1.117 159 L CA 1.050 55.762 54.840 -0.214 0.000 0.782 159 L CB -1.359 40.652 42.059 -0.079 0.000 0.914 159 L HN 0.169 nan 8.230 nan 0.000 0.441 160 A N -2.384 120.408 122.820 -0.047 0.000 2.257 160 A HA 0.584 4.904 4.320 -0.000 0.000 0.289 160 A C 1.393 178.978 177.584 0.001 0.000 1.095 160 A CA 0.124 52.159 52.037 -0.004 0.000 0.836 160 A CB 0.399 19.426 19.000 0.046 0.000 1.111 160 A HN 0.701 nan 8.150 nan 0.000 0.497 161 A N -0.685 122.149 122.820 0.023 0.000 3.413 161 A HA -0.234 4.086 4.320 -0.000 0.000 0.268 161 A C 1.885 179.484 177.584 0.024 0.000 1.128 161 A CA 1.898 53.959 52.037 0.040 0.000 1.062 161 A CB -1.875 17.161 19.000 0.060 0.000 1.121 161 A HN 0.857 nan 8.150 nan 0.000 0.895 162 R N -0.395 120.078 120.500 -0.044 0.000 2.082 162 R HA -0.121 4.219 4.340 -0.000 0.000 0.228 162 R C 1.959 178.257 176.300 -0.004 0.000 1.140 162 R CA 1.627 57.679 56.100 -0.079 0.000 0.920 162 R CB -0.514 29.683 30.300 -0.172 0.000 0.828 162 R HN 0.790 nan 8.270 nan 0.000 0.430 163 N N 0.787 119.484 118.700 -0.005 0.000 2.244 163 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 163 N C 0.305 175.850 175.510 0.060 0.000 1.016 163 N CA 0.308 53.370 53.050 0.020 0.000 0.866 163 N CB -0.007 38.484 38.487 0.007 0.000 0.980 163 N HN 0.098 nan 8.380 nan 0.000 0.430 164 L N 2.157 123.418 121.223 0.063 0.000 2.654 164 L HA -0.098 4.242 4.340 -0.000 0.000 0.271 164 L C 1.710 178.673 176.870 0.154 0.000 1.169 164 L CA -0.206 54.691 54.840 0.095 0.000 0.947 164 L CB 0.324 42.427 42.059 0.073 0.000 1.232 164 L HN 0.250 nan 8.230 nan 0.000 0.486 165 H N 5.069 124.175 119.070 0.060 0.000 2.894 165 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 165 H C 0.500 175.911 175.328 0.137 0.000 1.022 165 H CA 1.549 57.642 56.048 0.075 0.000 1.061 165 H CB 0.307 30.100 29.762 0.052 0.000 1.519 165 H HN 0.269 nan 8.280 nan 0.000 0.783 166 K N 1.056 121.347 120.400 -0.182 0.000 2.079 166 K HA 0.240 4.560 4.320 -0.000 0.000 0.255 166 K C -0.836 175.870 176.600 0.176 0.000 1.114 166 K CA 0.260 56.525 56.287 -0.036 0.000 1.056 166 K CB -0.859 31.616 32.500 -0.042 0.000 1.176 166 K HN 0.293 nan 8.250 nan 0.000 0.353 167 V N 1.888 121.936 119.914 0.223 0.000 2.803 167 V HA 0.076 4.196 4.120 -0.000 0.000 0.244 167 V C -2.292 173.794 176.094 -0.014 0.000 1.813 167 V CA -0.880 61.391 62.300 -0.049 0.000 0.835 167 V CB 1.794 33.605 31.823 -0.021 0.000 1.279 167 V HN 0.600 nan 8.190 nan 0.000 0.496 168 D N 4.770 125.066 120.400 -0.174 0.000 2.575 168 D HA 0.473 5.113 4.640 -0.000 0.000 0.250 168 D C -0.140 176.111 176.300 -0.081 0.000 1.279 168 D CA 0.019 54.008 54.000 -0.018 0.000 0.925 168 D CB 2.147 42.993 40.800 0.077 0.000 1.261 168 D HN 0.945 nan 8.370 nan 0.000 0.567 169 V N 2.610 122.538 119.914 0.023 0.000 2.276 169 V HA 0.505 4.625 4.120 -0.000 0.000 0.249 169 V C 0.556 176.610 176.094 -0.068 0.000 1.160 169 V CA -0.559 61.727 62.300 -0.022 0.000 1.042 169 V CB -0.595 31.269 31.823 0.067 0.000 1.224 169 V HN 0.247 nan 8.190 nan 0.000 0.496 170 R N 2.328 122.768 120.500 -0.100 0.000 2.553 170 R HA 0.537 4.877 4.340 -0.000 0.000 0.263 170 R C -0.153 176.086 176.300 -0.101 0.000 1.066 170 R CA -0.700 55.331 56.100 -0.116 0.000 1.135 170 R CB 0.851 31.107 30.300 -0.074 0.000 1.148 170 R HN 0.764 nan 8.270 nan 0.000 0.558 171 D N -0.311 120.033 120.400 -0.094 0.000 2.383 171 D HA 0.198 4.838 4.640 -0.000 0.000 0.248 171 D C 0.791 177.067 176.300 -0.040 0.000 1.170 171 D CA 0.143 54.105 54.000 -0.064 0.000 0.977 171 D CB 1.168 41.932 40.800 -0.061 0.000 1.120 171 D HN 0.452 nan 8.370 nan 0.000 0.481 172 A N 0.549 123.355 122.820 -0.024 0.000 1.865 172 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 172 A C 2.149 179.733 177.584 -0.001 0.000 1.191 172 A CA 2.776 54.807 52.037 -0.010 0.000 0.623 172 A CB -1.628 17.373 19.000 0.001 0.000 0.826 172 A HN 0.769 nan 8.150 nan 0.000 0.444 173 T N -2.445 112.111 114.554 0.003 0.000 2.867 173 T HA 0.039 4.389 4.350 -0.000 0.000 0.268 173 T C 1.570 176.285 174.700 0.024 0.000 1.057 173 T CA 1.348 63.459 62.100 0.018 0.000 1.136 173 T CB -0.872 68.006 68.868 0.017 0.000 0.874 173 T HN 0.553 nan 8.240 nan 0.000 0.466 174 G N 1.327 110.129 108.800 0.003 0.000 3.318 174 G HA2 0.291 4.251 3.960 -0.000 0.000 0.230 174 G HA3 0.291 4.251 3.960 -0.000 0.000 0.230 174 G C 0.329 175.236 174.900 0.012 0.000 1.317 174 G CA -0.507 44.597 45.100 0.005 0.000 1.197 174 G HN 0.701 nan 8.290 nan 0.000 0.514 175 I N -0.488 120.093 120.570 0.020 0.000 3.060 175 I HA 0.213 4.383 4.170 -0.000 0.000 0.285 175 I C -0.639 175.484 176.117 0.011 0.000 1.190 175 I CA -0.190 61.113 61.300 0.005 0.000 1.363 175 I CB 1.147 39.145 38.000 -0.004 0.000 1.396 175 I HN 0.007 nan 8.210 nan 0.000 0.607 176 D N 5.936 126.310 120.400 -0.043 0.000 2.970 176 D HA 0.312 4.952 4.640 -0.000 0.000 0.230 176 D C -2.396 173.791 176.300 -0.189 0.000 1.276 176 D CA -1.662 52.248 54.000 -0.150 0.000 0.910 176 D CB 2.487 43.193 40.800 -0.157 0.000 1.590 176 D HN 0.107 nan 8.370 nan 0.000 0.551 177 P HA -0.138 nan 4.420 nan 0.000 0.211 177 P C 1.588 178.798 177.300 -0.149 0.000 1.179 177 P CA 0.599 63.606 63.100 -0.155 0.000 0.910 177 P CB 0.344 31.999 31.700 -0.075 0.000 0.785 178 V N -0.572 119.193 119.914 -0.248 0.000 2.568 178 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 178 V C 2.084 178.141 176.094 -0.062 0.000 1.072 178 V CA 2.417 64.646 62.300 -0.118 0.000 1.084 178 V CB -1.134 30.639 31.823 -0.083 0.000 0.676 178 V HN 0.084 nan 8.190 nan 0.000 0.469 179 S N -0.309 115.343 115.700 -0.080 0.000 2.377 179 S HA 0.027 4.497 4.470 -0.000 0.000 0.223 179 S C 1.753 176.415 174.600 0.104 0.000 1.030 179 S CA 1.349 59.586 58.200 0.060 0.000 0.970 179 S CB -0.227 63.020 63.200 0.079 0.000 0.830 179 S HN 0.563 nan 8.310 nan 0.000 0.473 180 L N 1.008 122.245 121.223 0.023 0.000 2.079 180 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 180 L C 2.250 179.148 176.870 0.047 0.000 1.081 180 L CA 1.281 56.136 54.840 0.026 0.000 0.752 180 L CB -0.367 41.687 42.059 -0.008 0.000 0.896 180 L HN 0.339 nan 8.230 nan 0.000 0.433 181 I N -0.762 119.831 120.570 0.039 0.000 3.059 181 I HA 0.004 4.174 4.170 -0.000 0.000 0.270 181 I C 1.560 177.705 176.117 0.046 0.000 1.238 181 I CA -0.048 61.278 61.300 0.042 0.000 1.478 181 I CB 0.117 38.148 38.000 0.052 0.000 1.097 181 I HN 0.131 nan 8.210 nan 0.000 0.455 182 A N 0.145 123.003 122.820 0.063 0.000 2.250 182 A HA 0.456 4.776 4.320 -0.000 0.000 0.283 182 A C 0.082 177.755 177.584 0.147 0.000 1.206 182 A CA -0.305 51.748 52.037 0.026 0.000 0.840 182 A CB -0.107 18.862 19.000 -0.051 0.000 1.220 182 A HN 0.346 nan 8.150 nan 0.000 0.505 183 F N -2.481 117.446 119.950 -0.038 0.000 2.151 183 F HA -0.229 4.298 4.527 -0.000 0.000 0.311 183 F C 0.951 176.727 175.800 -0.040 0.000 0.131 183 F CA 1.379 59.349 58.000 -0.050 0.000 0.892 183 F CB -0.383 38.582 39.000 -0.059 0.000 4.037 183 F HN 0.686 nan 8.300 nan 0.000 0.198 184 D N 0.137 120.659 120.400 0.203 0.000 2.301 184 D HA 0.160 4.800 4.640 -0.000 0.000 0.206 184 D C 0.220 176.558 176.300 0.062 0.000 0.979 184 D CA 1.368 55.422 54.000 0.090 0.000 0.874 184 D CB 0.287 41.126 40.800 0.064 0.000 0.968 184 D HN 0.298 nan 8.370 nan 0.000 0.510 185 K N -0.733 119.703 120.400 0.059 0.000 2.607 185 K HA 0.416 4.736 4.320 -0.000 0.000 0.287 185 K C -1.827 174.731 176.600 -0.069 0.000 0.996 185 K CA -0.606 55.679 56.287 -0.003 0.000 0.876 185 K CB 3.167 35.657 32.500 -0.016 0.000 1.496 185 K HN -0.210 nan 8.250 nan 0.000 0.415 186 V N 1.974 121.838 119.914 -0.084 0.000 2.914 186 V HA 0.399 4.519 4.120 -0.000 0.000 0.314 186 V C 0.014 176.029 176.094 -0.132 0.000 1.084 186 V CA -0.407 61.807 62.300 -0.142 0.000 0.963 186 V CB 1.996 33.755 31.823 -0.108 0.000 1.025 186 V HN 0.632 nan 8.190 nan 0.000 0.432 187 V N 4.594 124.397 119.914 -0.185 0.000 2.398 187 V HA 0.270 4.390 4.120 -0.000 0.000 0.236 187 V C 1.074 177.095 176.094 -0.122 0.000 1.054 187 V CA 1.004 63.202 62.300 -0.170 0.000 1.060 187 V CB -0.333 31.309 31.823 -0.301 0.000 0.707 187 V HN 1.061 nan 8.190 nan 0.000 0.480 188 M N 1.200 120.719 119.600 -0.134 0.000 4.038 188 M HA -0.166 4.314 4.480 -0.000 0.000 0.157 188 M C 0.053 176.317 176.300 -0.059 0.000 1.531 188 M CA 0.413 55.663 55.300 -0.083 0.000 1.094 188 M CB -0.635 31.934 32.600 -0.053 0.000 1.345 188 M HN 0.528 nan 8.290 nan 0.000 0.202 189 T N 3.489 118.020 114.554 -0.039 0.000 2.903 189 T HA 0.506 4.856 4.350 -0.000 0.000 0.314 189 T C 1.361 176.051 174.700 -0.018 0.000 1.078 189 T CA 0.446 62.543 62.100 -0.005 0.000 1.114 189 T CB 1.093 69.976 68.868 0.024 0.000 0.987 189 T HN 1.006 nan 8.240 nan 0.000 0.548 190 A N 2.914 125.725 122.820 -0.015 0.000 2.042 190 A HA -0.124 4.196 4.320 -0.000 0.000 0.222 190 A C 2.028 179.598 177.584 -0.023 0.000 1.167 190 A CA 2.347 54.365 52.037 -0.031 0.000 0.649 190 A CB -0.837 18.149 19.000 -0.022 0.000 0.809 190 A HN 0.966 nan 8.150 nan 0.000 0.457 191 D N -0.539 119.857 120.400 -0.007 0.000 2.120 191 D HA 0.073 4.713 4.640 -0.000 0.000 0.202 191 D C 2.126 178.427 176.300 0.002 0.000 0.972 191 D CA 1.509 55.508 54.000 -0.000 0.000 0.837 191 D CB -0.351 40.453 40.800 0.007 0.000 0.989 191 D HN 0.285 nan 8.370 nan 0.000 0.469 192 A N 0.407 123.227 122.820 -0.000 0.000 1.865 192 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 192 A C 2.557 180.154 177.584 0.022 0.000 1.191 192 A CA 2.085 54.125 52.037 0.006 0.000 0.623 192 A CB -1.070 17.926 19.000 -0.008 0.000 0.826 192 A HN 0.199 nan 8.150 nan 0.000 0.444 193 V N 0.891 120.805 119.914 0.001 0.000 2.527 193 V HA -0.301 3.819 4.120 -0.000 0.000 0.255 193 V C 2.567 178.691 176.094 0.051 0.000 1.081 193 V CA 2.384 64.682 62.300 -0.003 0.000 1.092 193 V CB -0.784 30.953 31.823 -0.142 0.000 0.673 193 V HN 0.635 nan 8.190 nan 0.000 0.470 194 K N 0.065 120.480 120.400 0.026 0.000 2.116 194 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 194 K C 2.128 178.763 176.600 0.059 0.000 1.052 194 K CA 1.398 57.710 56.287 0.041 0.000 0.952 194 K CB 0.001 32.511 32.500 0.016 0.000 0.729 194 K HN 0.606 nan 8.250 nan 0.000 0.446 195 Q N 0.228 120.057 119.800 0.048 0.000 2.020 195 Q HA -0.053 4.287 4.340 -0.000 0.000 0.198 195 Q C 2.036 178.067 176.000 0.052 0.000 0.974 195 Q CA 1.384 57.212 55.803 0.041 0.000 0.829 195 Q CB -0.018 28.735 28.738 0.026 0.000 0.894 195 Q HN 0.046 nan 8.270 nan 0.000 0.433 196 V N 1.451 121.410 119.914 0.075 0.000 3.026 196 V HA -0.231 3.889 4.120 -0.000 0.000 0.265 196 V C 2.042 178.187 176.094 0.085 0.000 1.121 196 V CA 1.776 64.120 62.300 0.074 0.000 1.142 196 V CB -0.680 31.212 31.823 0.115 0.000 0.730 196 V HN 0.347 nan 8.190 nan 0.000 0.503 197 E N 1.872 122.166 120.200 0.156 0.000 2.005 197 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 197 E C 2.281 178.914 176.600 0.055 0.000 0.987 197 E CA 1.733 58.236 56.400 0.172 0.000 0.814 197 E CB -0.415 29.412 29.700 0.212 0.000 0.772 197 E HN 0.727 nan 8.360 nan 0.000 0.453 198 E N 0.453 120.682 120.200 0.048 0.000 2.204 198 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 198 E C 2.171 178.776 176.600 0.008 0.000 0.989 198 E CA 1.089 57.503 56.400 0.024 0.000 0.824 198 E CB -0.513 29.202 29.700 0.025 0.000 0.756 198 E HN 0.394 nan 8.360 nan 0.000 0.477 199 M N 0.588 120.192 119.600 0.007 0.000 2.539 199 M HA -0.004 4.476 4.480 -0.000 0.000 0.261 199 M C -0.075 176.208 176.300 -0.028 0.000 1.069 199 M CA 0.769 56.067 55.300 -0.002 0.000 1.081 199 M CB 0.254 32.854 32.600 0.001 0.000 1.412 199 M HN 0.021 nan 8.290 nan 0.000 0.482 200 L N 0.351 121.543 121.223 -0.052 0.000 2.333 200 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 200 L C 0.529 177.363 176.870 -0.059 0.000 1.010 200 L CA 0.080 54.868 54.840 -0.086 0.000 0.818 200 L CB 1.023 42.985 42.059 -0.162 0.000 1.306 200 L HN 0.346 nan 8.230 nan 0.000 0.430 201 A N 0.000 122.788 122.820 -0.054 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 201 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486