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 3e1b_1_1 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 2.213 122.413 120.200 0.000 0.000 3.072 2 E HA -0.082 4.268 4.350 0.000 0.000 0.241 2 E C 0.186 176.787 176.600 0.001 0.000 0.962 2 E CA 0.280 56.681 56.400 0.001 0.000 0.955 2 E CB 0.264 29.965 29.700 0.001 0.000 0.899 2 E HN 0.611 nan 8.360 nan 0.000 0.547 3 L N 5.080 126.305 121.223 0.003 0.000 2.642 3 L HA -0.176 4.164 4.340 0.000 0.000 0.236 3 L C 1.938 178.810 176.870 0.003 0.000 1.169 3 L CA 0.424 55.266 54.840 0.003 0.000 0.851 3 L CB -0.126 41.936 42.059 0.005 0.000 0.968 3 L HN 0.671 nan 8.230 nan 0.000 0.453 4 V N -1.128 118.787 119.914 0.003 0.000 0.497 4 V HA -0.325 3.795 4.120 0.000 0.000 0.072 4 V C 0.136 176.232 176.094 0.003 0.000 2.746 4 V CA 1.870 64.171 62.300 0.003 0.000 3.772 4 V CB -0.443 31.381 31.823 0.001 0.000 1.136 4 V HN 0.298 nan 8.190 nan 0.000 1.139 5 L N 1.048 122.274 121.223 0.004 0.000 2.343 5 L HA 0.744 5.084 4.340 0.000 0.000 0.278 5 L C -0.447 176.426 176.870 0.005 0.000 0.996 5 L CA 0.559 55.402 54.840 0.005 0.000 0.831 5 L CB 1.294 43.356 42.059 0.005 0.000 1.232 5 L HN 0.342 nan 8.230 nan 0.000 0.413 6 K N 2.480 122.884 120.400 0.005 0.000 2.509 6 K HA 0.643 4.963 4.320 0.000 0.000 0.266 6 K C -1.680 174.923 176.600 0.006 0.000 0.987 6 K CA -0.606 55.684 56.287 0.006 0.000 0.868 6 K CB 1.938 34.442 32.500 0.007 0.000 1.421 6 K HN 0.535 nan 8.250 nan 0.000 0.444 7 D N 0.214 120.617 120.400 0.006 0.000 2.714 7 D HA 0.685 5.326 4.640 0.000 0.000 0.278 7 D C 0.226 176.532 176.300 0.009 0.000 1.102 7 D CA 0.701 54.705 54.000 0.006 0.000 1.108 7 D CB 1.784 42.586 40.800 0.004 0.000 1.444 7 D HN 0.744 nan 8.370 nan 0.000 0.568 8 A N 0.172 122.998 122.820 0.010 0.000 5.110 8 A HA -0.337 3.983 4.320 0.000 0.000 0.349 8 A C 0.714 178.312 177.584 0.023 0.000 1.690 8 A CA 2.113 54.160 52.037 0.016 0.000 0.696 8 A CB -2.081 16.928 19.000 0.014 0.000 1.479 8 A HN 0.728 nan 8.150 nan 0.000 0.403 9 Q N 0.433 120.253 119.800 0.032 0.000 2.386 9 Q HA 0.322 4.662 4.340 0.000 0.000 0.282 9 Q C 1.024 177.037 176.000 0.023 0.000 1.050 9 Q CA 0.655 56.478 55.803 0.033 0.000 0.918 9 Q CB 0.565 29.331 28.738 0.047 0.000 1.266 9 Q HN 0.693 nan 8.270 nan 0.000 0.423 10 S N 2.165 117.876 115.700 0.019 0.000 2.425 10 S HA 0.068 4.538 4.470 0.000 0.000 0.225 10 S C 0.406 175.014 174.600 0.013 0.000 1.024 10 S CA 0.398 58.606 58.200 0.014 0.000 0.951 10 S CB 0.099 63.305 63.200 0.011 0.000 0.796 10 S HN 0.772 nan 8.310 nan 0.000 0.498 11 A N 2.338 125.167 122.820 0.015 0.000 2.509 11 A HA 0.250 4.570 4.320 0.000 0.000 0.282 11 A C -0.255 177.337 177.584 0.013 0.000 1.159 11 A CA 0.247 52.292 52.037 0.013 0.000 0.863 11 A CB -0.719 18.290 19.000 0.014 0.000 1.029 11 A HN 0.353 nan 8.150 nan 0.000 0.542 12 L N 3.072 124.301 121.223 0.009 0.000 2.362 12 L HA 0.579 4.920 4.340 0.000 0.000 0.275 12 L C 0.296 177.170 176.870 0.007 0.000 0.998 12 L CA 0.059 54.904 54.840 0.008 0.000 0.820 12 L CB 2.073 44.136 42.059 0.007 0.000 1.270 12 L HN 0.465 nan 8.230 nan 0.000 0.415 13 T N 3.348 117.906 114.554 0.007 0.000 2.884 13 T HA 0.349 4.700 4.350 0.000 0.000 0.298 13 T C 0.453 175.157 174.700 0.006 0.000 0.998 13 T CA -0.052 62.052 62.100 0.006 0.000 1.124 13 T CB 0.397 69.269 68.868 0.006 0.000 0.931 13 T HN 0.633 nan 8.240 nan 0.000 0.531 14 V N 2.943 122.860 119.914 0.005 0.000 2.966 14 V HA 0.456 4.576 4.120 0.000 0.000 0.378 14 V C 0.434 176.532 176.094 0.007 0.000 1.279 14 V CA -0.693 61.610 62.300 0.005 0.000 1.439 14 V CB -0.690 31.135 31.823 0.004 0.000 1.451 14 V HN 0.766 nan 8.190 nan 0.000 0.570 15 S N -1.135 114.570 115.700 0.008 0.000 2.438 15 S HA 0.389 4.859 4.470 0.000 0.000 0.293 15 S C 0.748 175.356 174.600 0.013 0.000 1.141 15 S CA -0.213 57.994 58.200 0.012 0.000 1.080 15 S CB 1.575 64.783 63.200 0.013 0.000 0.978 15 S HN 0.616 nan 8.310 nan 0.000 0.479 16 E N 2.617 122.827 120.200 0.016 0.000 2.219 16 E HA -0.217 4.133 4.350 0.000 0.000 0.198 16 E C 1.274 177.887 176.600 0.023 0.000 0.998 16 E CA 1.399 57.808 56.400 0.016 0.000 0.818 16 E CB -0.263 29.451 29.700 0.023 0.000 0.741 16 E HN 1.045 nan 8.360 nan 0.000 0.477 17 T N -1.368 113.204 114.554 0.030 0.000 9.451 17 T HA -0.312 4.039 4.350 0.000 0.000 0.410 17 T C 0.090 174.820 174.700 0.049 0.000 1.511 17 T CA 1.933 64.054 62.100 0.035 0.000 2.484 17 T CB -0.957 67.925 68.868 0.023 0.000 2.946 17 T HN 0.372 nan 8.240 nan 0.000 1.216 18 T N -1.505 113.084 114.554 0.057 0.000 2.894 18 T HA 0.564 4.914 4.350 0.000 0.000 0.309 18 T C -0.530 174.238 174.700 0.113 0.000 1.208 18 T CA -0.146 62.002 62.100 0.081 0.000 1.016 18 T CB 1.092 69.990 68.868 0.050 0.000 1.192 18 T HN 0.058 nan 8.240 nan 0.000 0.491 19 F N 2.569 122.516 119.950 -0.004 0.000 2.797 19 F HA 0.383 4.910 4.527 0.000 0.000 0.302 19 F C 1.722 177.509 175.800 -0.022 0.000 1.130 19 F CA 0.687 58.681 58.000 -0.009 0.000 1.387 19 F CB -0.293 38.705 39.000 -0.003 0.000 1.107 19 F HN 0.966 nan 8.300 nan 0.000 0.577 20 G N 1.833 110.566 108.800 -0.112 0.000 2.258 20 G HA2 -0.384 3.576 3.960 0.000 0.000 0.274 20 G HA3 -0.384 3.576 3.960 0.000 0.000 0.274 20 G C 0.861 175.639 174.900 -0.202 0.000 1.021 20 G CA 0.149 45.143 45.100 -0.177 0.000 0.798 20 G HN 0.444 nan 8.290 nan 0.000 0.507 21 R N 0.548 120.986 120.500 -0.103 0.000 4.806 21 R HA 0.114 4.455 4.340 0.000 0.000 0.194 21 R C 1.413 177.621 176.300 -0.153 0.000 2.211 21 R CA 0.437 56.492 56.100 -0.075 0.000 1.801 21 R CB -0.535 29.806 30.300 0.068 0.000 1.251 21 R HN 0.620 nan 8.270 nan 0.000 0.747 22 D N 0.518 120.755 120.400 -0.273 0.000 4.511 22 D HA -0.340 4.300 4.640 0.000 0.000 0.301 22 D C 0.870 177.083 176.300 -0.145 0.000 0.469 22 D CA 2.804 56.548 54.000 -0.427 0.000 1.195 22 D CB -0.836 39.255 40.800 -1.181 0.000 0.683 22 D HN 0.591 nan 8.370 nan 0.000 0.319 23 F N -0.749 119.204 119.950 0.005 0.000 2.915 23 F HA 0.343 4.870 4.527 0.000 0.000 0.347 23 F C 0.135 175.940 175.800 0.008 0.000 1.104 23 F CA -1.040 56.962 58.000 0.004 0.000 1.126 23 F CB 0.157 39.157 39.000 -0.001 0.000 1.145 23 F HN -0.241 nan 8.300 nan 0.000 0.541 24 N N 3.835 122.750 118.700 0.359 0.000 2.357 24 N HA -0.057 4.683 4.740 0.000 0.000 0.257 24 N C 0.758 176.339 175.510 0.117 0.000 1.250 24 N CA 1.099 54.288 53.050 0.233 0.000 0.862 24 N CB 0.762 39.354 38.487 0.175 0.000 1.066 24 N HN 0.772 nan 8.380 nan 0.000 0.468 25 E N 0.718 120.963 120.200 0.076 0.000 2.441 25 E HA 0.181 4.531 4.350 0.000 0.000 0.207 25 E C 0.985 177.634 176.600 0.082 0.000 0.803 25 E CA -0.175 56.251 56.400 0.043 0.000 1.240 25 E CB -0.299 29.397 29.700 -0.007 0.000 1.233 25 E HN 0.374 nan 8.360 nan 0.000 0.590 26 A N 2.055 124.937 122.820 0.103 0.000 2.172 26 A HA 0.009 4.329 4.320 0.000 0.000 0.216 26 A C 2.119 179.737 177.584 0.056 0.000 1.154 26 A CA 0.613 52.721 52.037 0.118 0.000 0.701 26 A CB -0.689 18.356 19.000 0.076 0.000 0.789 26 A HN 0.370 nan 8.150 nan 0.000 0.465 27 L N -0.243 121.009 121.223 0.048 0.000 1.944 27 L HA -0.223 4.117 4.340 0.000 0.000 0.218 27 L C 2.363 179.240 176.870 0.011 0.000 1.075 27 L CA 2.313 57.166 54.840 0.022 0.000 0.767 27 L CB -0.352 41.722 42.059 0.026 0.000 0.890 27 L HN 0.236 nan 8.230 nan 0.000 0.434 28 V N -0.883 119.041 119.914 0.018 0.000 2.515 28 V HA -0.278 3.842 4.120 0.000 0.000 0.250 28 V C 2.486 178.606 176.094 0.044 0.000 1.058 28 V CA 1.657 63.952 62.300 -0.008 0.000 1.064 28 V CB -1.147 30.664 31.823 -0.021 0.000 0.675 28 V HN 0.579 nan 8.190 nan 0.000 0.461 29 H N 0.498 119.544 119.070 -0.041 0.000 2.518 29 H HA -0.131 4.425 4.556 0.000 0.000 0.292 29 H C 2.220 177.535 175.328 -0.021 0.000 1.068 29 H CA 1.685 57.715 56.048 -0.032 0.000 1.275 29 H CB 0.120 29.867 29.762 -0.026 0.000 1.375 29 H HN 0.582 nan 8.280 nan 0.000 0.563 30 Q N -0.955 118.877 119.800 0.054 0.000 1.990 30 Q HA -0.044 4.296 4.340 0.000 0.000 0.195 30 Q C 2.462 178.483 176.000 0.035 0.000 0.977 30 Q CA 0.992 56.802 55.803 0.012 0.000 0.828 30 Q CB -0.330 28.401 28.738 -0.011 0.000 0.896 30 Q HN 0.229 nan 8.270 nan 0.000 0.447 31 V N 0.719 120.637 119.914 0.007 0.000 2.324 31 V HA -0.212 3.908 4.120 0.000 0.000 0.250 31 V C 2.096 178.185 176.094 -0.007 0.000 1.060 31 V CA 1.870 64.171 62.300 0.002 0.000 1.042 31 V CB -0.221 31.531 31.823 -0.119 0.000 0.650 31 V HN 0.329 nan 8.190 nan 0.000 0.450 32 V N -0.689 119.203 119.914 -0.036 0.000 3.078 32 V HA -0.109 4.011 4.120 0.000 0.000 0.265 32 V C 2.147 178.259 176.094 0.031 0.000 1.122 32 V CA 1.965 64.243 62.300 -0.036 0.000 1.141 32 V CB 0.374 32.168 31.823 -0.048 0.000 0.735 32 V HN 0.478 nan 8.190 nan 0.000 0.498 33 V N -0.265 119.689 119.914 0.066 0.000 2.492 33 V HA 0.055 4.175 4.120 0.000 0.000 0.241 33 V C 2.665 178.819 176.094 0.101 0.000 1.041 33 V CA 1.421 63.769 62.300 0.080 0.000 1.057 33 V CB -0.660 31.212 31.823 0.082 0.000 0.711 33 V HN 0.549 nan 8.190 nan 0.000 0.468 34 A N -0.743 122.149 122.820 0.120 0.000 1.865 34 A HA -0.273 4.047 4.320 0.000 0.000 0.217 34 A C 2.119 179.820 177.584 0.195 0.000 1.191 34 A CA 2.100 54.222 52.037 0.142 0.000 0.623 34 A CB -0.986 18.105 19.000 0.151 0.000 0.826 34 A HN 0.579 nan 8.150 nan 0.000 0.444 35 Y N -0.211 120.108 120.300 0.032 0.000 2.151 35 Y HA -0.238 4.312 4.550 0.000 0.000 0.284 35 Y C 2.920 178.838 175.900 0.031 0.000 1.166 35 Y CA 0.888 59.010 58.100 0.037 0.000 1.163 35 Y CB -0.209 38.280 38.460 0.047 0.000 0.974 35 Y HN 0.391 nan 8.280 nan 0.000 0.511 36 A N -0.185 122.746 122.820 0.185 0.000 1.986 36 A HA -0.203 4.117 4.320 0.000 0.000 0.220 36 A C 2.124 179.746 177.584 0.062 0.000 1.171 36 A CA 1.902 54.003 52.037 0.107 0.000 0.640 36 A CB -0.981 18.072 19.000 0.088 0.000 0.811 36 A HN 0.469 nan 8.150 nan 0.000 0.451 37 A N -1.177 121.675 122.820 0.055 0.000 2.250 37 A HA 0.433 4.753 4.320 0.000 0.000 0.222 37 A C 2.292 179.864 177.584 -0.019 0.000 1.768 37 A CA 0.954 53.005 52.037 0.022 0.000 0.660 37 A CB -1.302 17.719 19.000 0.035 0.000 1.318 37 A HN 0.789 nan 8.150 nan 0.000 0.527 38 G N -0.721 108.061 108.800 -0.031 0.000 2.625 38 G HA2 0.198 4.158 3.960 0.000 0.000 0.214 38 G HA3 0.198 4.158 3.960 0.000 0.000 0.214 38 G C 1.159 175.962 174.900 -0.161 0.000 1.132 38 G CA 1.223 46.270 45.100 -0.088 0.000 0.782 38 G HN 0.849 nan 8.290 nan 0.000 0.538 39 A N -0.393 122.270 122.820 -0.261 0.000 2.195 39 A HA 0.450 4.770 4.320 0.000 0.000 0.210 39 A C 1.491 178.926 177.584 -0.248 0.000 1.165 39 A CA -0.035 51.719 52.037 -0.472 0.000 0.806 39 A CB 0.234 18.466 19.000 -1.280 0.000 0.847 39 A HN 0.332 nan 8.150 nan 0.000 0.482 40 R N -1.170 119.250 120.500 -0.133 0.000 2.893 40 R HA 0.511 4.851 4.340 0.000 0.000 0.245 40 R C -0.546 175.725 176.300 -0.048 0.000 1.192 40 R CA -0.603 55.457 56.100 -0.066 0.000 1.077 40 R CB 0.578 30.866 30.300 -0.020 0.000 1.253 40 R HN 0.206 nan 8.270 nan 0.000 0.505 41 Q N 0.109 119.893 119.800 -0.025 0.000 2.302 41 Q HA 0.190 4.530 4.340 0.000 0.000 0.332 41 Q C 0.333 176.331 176.000 -0.003 0.000 0.913 41 Q CA -0.364 55.429 55.803 -0.017 0.000 1.098 41 Q CB 1.623 30.352 28.738 -0.015 0.000 1.236 41 Q HN 0.844 nan 8.270 nan 0.000 0.436 42 G N 0.922 109.723 108.800 0.003 0.000 2.672 42 G HA2 -0.077 3.883 3.960 0.000 0.000 0.200 42 G HA3 -0.077 3.883 3.960 0.000 0.000 0.200 42 G C 0.335 175.244 174.900 0.015 0.000 1.819 42 G CA 0.620 45.727 45.100 0.012 0.000 0.902 42 G HN 0.457 nan 8.290 nan 0.000 0.512 43 T N -0.376 114.191 114.554 0.020 0.000 2.980 43 T HA -0.180 4.170 4.350 0.000 0.000 0.455 43 T C 0.156 174.874 174.700 0.029 0.000 0.775 43 T CA 1.431 63.548 62.100 0.029 0.000 2.318 43 T CB -1.609 67.282 68.868 0.039 0.000 1.636 43 T HN 1.107 nan 8.240 nan 0.000 0.543 44 R N 0.557 121.072 120.500 0.025 0.000 2.947 44 R HA 0.854 5.194 4.340 0.000 0.000 0.253 44 R C 0.056 176.370 176.300 0.024 0.000 1.208 44 R CA -0.937 55.177 56.100 0.024 0.000 1.012 44 R CB 0.899 31.212 30.300 0.020 0.000 1.267 44 R HN 0.606 nan 8.270 nan 0.000 0.473 45 A N -0.090 122.745 122.820 0.025 0.000 2.596 45 A HA 0.134 4.454 4.320 0.000 0.000 0.276 45 A C 0.354 177.955 177.584 0.028 0.000 0.962 45 A CA -0.477 51.578 52.037 0.029 0.000 1.010 45 A CB 0.603 19.622 19.000 0.033 0.000 1.220 45 A HN 0.554 nan 8.150 nan 0.000 0.549 46 Q N 1.075 120.889 119.800 0.024 0.000 2.500 46 Q HA -0.092 4.248 4.340 0.000 0.000 0.213 46 Q C 0.413 176.425 176.000 0.020 0.000 0.974 46 Q CA 0.871 56.687 55.803 0.021 0.000 0.918 46 Q CB -0.718 28.030 28.738 0.018 0.000 0.980 46 Q HN 0.864 nan 8.270 nan 0.000 0.505 47 K N 0.558 120.972 120.400 0.023 0.000 2.034 47 K HA 0.144 4.464 4.320 0.000 0.000 0.225 47 K C 0.202 176.816 176.600 0.024 0.000 1.190 47 K CA 0.273 56.574 56.287 0.023 0.000 1.152 47 K CB 0.013 32.529 32.500 0.026 0.000 1.300 47 K HN -0.185 nan 8.250 nan 0.000 0.268 48 T N 0.942 115.508 114.554 0.019 0.000 3.071 48 T HA 0.033 4.383 4.350 0.000 0.000 0.239 48 T C 0.786 175.494 174.700 0.014 0.000 0.997 48 T CA 0.004 62.115 62.100 0.019 0.000 1.134 48 T CB 0.139 69.018 68.868 0.017 0.000 0.928 48 T HN 0.399 nan 8.240 nan 0.000 0.453 49 R N 2.003 122.509 120.500 0.011 0.000 4.164 49 R HA 0.464 4.804 4.340 0.000 0.000 0.195 49 R C 1.514 177.817 176.300 0.004 0.000 1.712 49 R CA -0.203 55.901 56.100 0.007 0.000 1.457 49 R CB -0.240 30.064 30.300 0.007 0.000 1.387 49 R HN 0.350 nan 8.270 nan 0.000 0.785 50 A N 1.102 123.923 122.820 0.001 0.000 1.978 50 A HA -0.152 4.168 4.320 0.000 0.000 0.220 50 A C 1.110 178.690 177.584 -0.007 0.000 1.170 50 A CA 1.070 53.103 52.037 -0.007 0.000 0.636 50 A CB 0.003 18.994 19.000 -0.015 0.000 0.810 50 A HN 0.383 nan 8.150 nan 0.000 0.448 51 E N 1.364 121.562 120.200 -0.004 0.000 1.999 51 E HA 0.228 4.579 4.350 0.000 0.000 0.296 51 E C 0.153 176.752 176.600 -0.001 0.000 1.187 51 E CA -0.011 56.387 56.400 -0.004 0.000 1.229 51 E CB -0.426 29.272 29.700 -0.004 0.000 1.131 51 E HN 0.442 nan 8.360 nan 0.000 0.478 52 V N 0.026 119.941 119.914 0.000 0.000 3.319 52 V HA 0.050 4.170 4.120 0.000 0.000 0.303 52 V C 1.802 177.897 176.094 0.001 0.000 1.094 52 V CA -0.052 62.249 62.300 0.003 0.000 1.106 52 V CB 0.649 32.476 31.823 0.007 0.000 1.099 52 V HN 0.390 nan 8.190 nan 0.000 0.476 53 T N 1.311 115.867 114.554 0.003 0.000 2.918 53 T HA -0.039 4.311 4.350 0.000 0.000 0.271 53 T C 0.959 175.658 174.700 -0.002 0.000 1.104 53 T CA 1.255 63.355 62.100 0.001 0.000 1.114 53 T CB -1.284 67.586 68.868 0.003 0.000 0.855 53 T HN 1.293 nan 8.240 nan 0.000 0.518 54 G N 1.616 110.415 108.800 -0.001 0.000 2.334 54 G HA2 0.349 4.310 3.960 0.000 0.000 0.261 54 G HA3 0.349 4.310 3.960 0.000 0.000 0.261 54 G C 0.160 175.050 174.900 -0.017 0.000 1.257 54 G CA -0.001 45.096 45.100 -0.004 0.000 0.935 54 G HN 0.596 nan 8.290 nan 0.000 0.480 55 S N 2.526 118.211 115.700 -0.025 0.000 3.184 55 S HA 0.209 4.679 4.470 0.000 0.000 0.376 55 S C 1.135 175.697 174.600 -0.064 0.000 1.163 55 S CA -0.213 57.963 58.200 -0.041 0.000 1.314 55 S CB 0.028 63.200 63.200 -0.046 0.000 0.962 55 S HN 0.983 nan 8.310 nan 0.000 0.543 56 G N 2.216 110.983 108.800 -0.056 0.000 2.683 56 G HA2 0.451 4.411 3.960 0.000 0.000 0.260 56 G HA3 0.451 4.411 3.960 0.000 0.000 0.260 56 G C 0.040 174.886 174.900 -0.089 0.000 1.238 56 G CA -0.731 44.327 45.100 -0.069 0.000 0.934 56 G HN 1.138 nan 8.290 nan 0.000 0.534 57 K N -0.829 119.512 120.400 -0.099 0.000 3.118 57 K HA 0.241 4.561 4.320 0.000 0.000 0.199 57 K C -0.822 175.724 176.600 -0.090 0.000 1.379 57 K CA -0.587 55.646 56.287 -0.090 0.000 0.742 57 K CB -0.008 32.457 32.500 -0.058 0.000 1.201 57 K HN 0.464 nan 8.250 nan 0.000 0.499 58 K N 1.358 121.684 120.400 -0.123 0.000 2.328 58 K HA 0.467 4.787 4.320 0.000 0.000 0.246 58 K C -1.759 174.674 176.600 -0.278 0.000 0.955 58 K CA -1.889 54.271 56.287 -0.211 0.000 0.817 58 K CB 1.370 33.751 32.500 -0.199 0.000 1.208 58 K HN -0.115 nan 8.250 nan 0.000 0.432 59 P HA -0.118 nan 4.420 nan 0.000 0.213 59 P C -0.853 176.268 177.300 -0.298 0.000 1.176 59 P CA 1.329 64.097 63.100 -0.555 0.000 0.919 59 P CB -0.041 30.916 31.700 -1.238 0.000 0.791 60 W N -2.796 118.491 121.300 -0.022 0.000 3.083 60 W HA 0.601 5.261 4.660 -0.000 0.000 0.333 60 W C -0.665 175.842 176.519 -0.020 0.000 1.217 60 W CA -1.240 56.093 57.345 -0.020 0.000 1.170 60 W CB 0.483 29.929 29.460 -0.023 0.000 1.437 60 W HN -0.420 nan 8.180 nan 0.000 0.557 61 R N 1.755 122.383 120.500 0.213 0.000 2.738 61 R HA 0.089 4.429 4.340 0.000 0.000 0.268 61 R C 0.445 176.894 176.300 0.248 0.000 1.062 61 R CA -0.316 55.878 56.100 0.156 0.000 1.158 61 R CB 0.424 30.782 30.300 0.096 0.000 1.046 61 R HN 0.845 nan 8.270 nan 0.000 0.493 62 Q N 0.329 120.227 119.800 0.164 0.000 2.182 62 Q HA 0.287 4.627 4.340 0.000 0.000 0.305 62 Q C -0.514 175.535 176.000 0.082 0.000 0.880 62 Q CA -0.521 55.379 55.803 0.163 0.000 1.131 62 Q CB 0.757 29.580 28.738 0.143 0.000 1.237 62 Q HN 0.079 nan 8.270 nan 0.000 0.447 63 K N 0.038 120.474 120.400 0.059 0.000 2.280 63 K HA 0.607 4.927 4.320 0.000 0.000 0.234 63 K C 0.585 177.190 176.600 0.007 0.000 1.028 63 K CA -0.436 55.868 56.287 0.028 0.000 0.882 63 K CB 1.206 33.720 32.500 0.025 0.000 1.194 63 K HN 0.346 nan 8.250 nan 0.000 0.458 64 G N 0.134 108.933 108.800 -0.001 0.000 2.149 64 G HA2 -0.268 3.692 3.960 0.000 0.000 0.235 64 G HA3 -0.268 3.692 3.960 0.000 0.000 0.235 64 G C 0.478 175.364 174.900 -0.024 0.000 1.018 64 G CA 1.140 46.232 45.100 -0.013 0.000 0.728 64 G HN 0.675 nan 8.290 nan 0.000 0.508 65 T N -5.192 109.350 114.554 -0.020 0.000 3.105 65 T HA 0.476 4.826 4.350 0.000 0.000 0.257 65 T C 2.423 177.113 174.700 -0.017 0.000 0.949 65 T CA 1.767 63.851 62.100 -0.026 0.000 0.959 65 T CB 0.376 69.222 68.868 -0.036 0.000 1.205 65 T HN 2.091 nan 8.240 nan 0.000 0.496 66 G N 1.921 110.716 108.800 -0.009 0.000 2.176 66 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 66 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 66 G C 0.076 174.975 174.900 -0.001 0.000 0.979 66 G CA 0.289 45.387 45.100 -0.004 0.000 0.641 66 G HN 0.889 nan 8.290 nan 0.000 0.530 67 R N -0.312 120.186 120.500 -0.004 0.000 2.510 67 R HA 0.703 5.043 4.340 0.000 0.000 0.294 67 R C -0.422 175.878 176.300 -0.000 0.000 1.056 67 R CA 0.288 56.387 56.100 -0.001 0.000 0.918 67 R CB 1.123 31.420 30.300 -0.004 0.000 1.187 67 R HN 1.235 nan 8.270 nan 0.000 0.437 68 A N 2.897 125.723 122.820 0.009 0.000 2.564 68 A HA 0.546 4.866 4.320 0.000 0.000 0.291 68 A C -1.042 176.553 177.584 0.018 0.000 1.102 68 A CA -0.729 51.315 52.037 0.013 0.000 0.660 68 A CB 1.724 20.740 19.000 0.026 0.000 1.283 68 A HN 0.636 nan 8.150 nan 0.000 0.430 69 R N -0.481 120.027 120.500 0.013 0.000 3.275 69 R HA 0.323 4.663 4.340 0.000 0.000 0.154 69 R C 0.570 176.881 176.300 0.018 0.000 0.843 69 R CA 1.597 57.713 56.100 0.027 0.000 1.027 69 R CB -0.070 30.259 30.300 0.049 0.000 1.423 69 R HN 1.130 nan 8.270 nan 0.000 0.530 70 S N -2.440 113.238 115.700 -0.037 0.000 2.740 70 S HA 0.749 5.219 4.470 0.000 0.000 0.300 70 S C 0.466 175.004 174.600 -0.103 0.000 1.147 70 S CA -0.153 57.996 58.200 -0.085 0.000 0.871 70 S CB 2.117 65.183 63.200 -0.223 0.000 1.173 70 S HN 0.303 nan 8.310 nan 0.000 0.510 71 G N -0.182 108.532 108.800 -0.143 0.000 4.211 71 G HA2 0.077 4.037 3.960 0.000 0.000 0.192 71 G HA3 0.077 4.037 3.960 0.000 0.000 0.192 71 G C 0.792 175.534 174.900 -0.264 0.000 0.951 71 G CA 0.371 45.356 45.100 -0.192 0.000 0.804 71 G HN 1.081 nan 8.290 nan 0.000 0.489 72 S N 1.082 116.685 115.700 -0.163 0.000 2.493 72 S HA -0.109 4.361 4.470 0.000 0.000 0.243 72 S C 2.199 176.736 174.600 -0.106 0.000 0.991 72 S CA 0.871 59.007 58.200 -0.107 0.000 0.957 72 S CB -0.083 63.117 63.200 0.001 0.000 0.756 72 S HN 0.615 nan 8.310 nan 0.000 0.521 73 I N 0.097 120.591 120.570 -0.126 0.000 4.374 73 I HA -0.380 3.790 4.170 0.000 0.000 0.078 73 I C 0.382 176.507 176.117 0.014 0.000 0.592 73 I CA 2.485 63.740 61.300 -0.075 0.000 0.987 73 I CB -2.033 35.904 38.000 -0.106 0.000 0.884 73 I HN 0.762 nan 8.210 nan 0.000 0.180 74 K N 0.569 120.977 120.400 0.013 0.000 2.525 74 K HA 0.660 4.980 4.320 0.000 0.000 0.254 74 K C -0.133 176.482 176.600 0.024 0.000 0.934 74 K CA 0.058 56.372 56.287 0.045 0.000 0.802 74 K CB 2.461 34.978 32.500 0.027 0.000 1.295 74 K HN 0.262 nan 8.250 nan 0.000 0.433 75 S N 2.075 117.795 115.700 0.033 0.000 3.223 75 S HA -0.073 4.397 4.470 0.000 0.000 0.856 75 S C -1.340 173.274 174.600 0.024 0.000 1.073 75 S CA -0.027 58.204 58.200 0.053 0.000 1.177 75 S CB 0.071 63.368 63.200 0.162 0.000 0.847 75 S HN 0.817 nan 8.310 nan 0.000 0.266 76 P HA 0.104 nan 4.420 nan 0.000 0.236 76 P C 1.410 178.638 177.300 -0.119 0.000 1.177 76 P CA 0.466 63.516 63.100 -0.084 0.000 0.773 76 P CB 0.055 31.669 31.700 -0.145 0.000 0.878 77 I N -1.065 119.406 120.570 -0.165 0.000 2.102 77 I HA -0.129 4.041 4.170 0.000 0.000 0.228 77 I C 2.517 178.488 176.117 -0.243 0.000 1.057 77 I CA 1.467 62.544 61.300 -0.371 0.000 1.334 77 I CB -1.155 36.349 38.000 -0.827 0.000 1.096 77 I HN -0.053 nan 8.210 nan 0.000 0.396 78 W N 1.161 122.442 121.300 -0.031 0.000 1.385 78 W HA 0.066 4.726 4.660 0.000 0.000 0.514 78 W C 0.869 177.378 176.519 -0.016 0.000 1.444 78 W CA 0.293 57.626 57.345 -0.019 0.000 1.657 78 W CB -0.720 28.733 29.460 -0.012 0.000 2.271 78 W HN 0.011 nan 8.180 nan 0.000 0.800 79 R N 0.277 120.935 120.500 0.264 0.000 2.532 79 R HA 0.183 4.523 4.340 0.000 0.000 0.295 79 R C 0.341 176.695 176.300 0.089 0.000 0.968 79 R CA -0.252 55.935 56.100 0.146 0.000 0.916 79 R CB 1.471 31.857 30.300 0.144 0.000 1.124 79 R HN 0.356 nan 8.270 nan 0.000 0.463 80 S N 0.031 115.766 115.700 0.059 0.000 3.641 80 S HA -0.172 4.298 4.470 0.000 0.000 0.346 80 S C -0.287 174.332 174.600 0.033 0.000 1.074 80 S CA 0.757 58.980 58.200 0.039 0.000 1.026 80 S CB -1.051 62.169 63.200 0.033 0.000 0.908 80 S HN 1.144 nan 8.310 nan 0.000 0.479 81 G N -1.712 107.106 108.800 0.030 0.000 2.361 81 G HA2 0.618 4.578 3.960 0.000 0.000 0.299 81 G HA3 0.618 4.578 3.960 0.000 0.000 0.299 81 G C -0.343 174.550 174.900 -0.011 0.000 1.544 81 G CA 0.246 45.352 45.100 0.011 0.000 0.860 81 G HN 1.466 nan 8.290 nan 0.000 0.610 82 G N -1.818 106.958 108.800 -0.039 0.000 2.570 82 G HA2 0.640 4.600 3.960 0.000 0.000 0.310 82 G HA3 0.640 4.600 3.960 0.000 0.000 0.310 82 G C -0.577 174.296 174.900 -0.044 0.000 1.266 82 G CA 0.220 45.303 45.100 -0.028 0.000 0.825 82 G HN 1.809 nan 8.290 nan 0.000 0.483 83 V N 1.932 121.835 119.914 -0.018 0.000 2.456 83 V HA 0.263 4.384 4.120 0.000 0.000 0.247 83 V C 1.767 177.824 176.094 -0.062 0.000 1.056 83 V CA 1.545 63.843 62.300 -0.003 0.000 1.203 83 V CB 0.095 31.944 31.823 0.043 0.000 1.185 83 V HN 0.946 nan 8.190 nan 0.000 0.477 84 T N 6.243 120.677 114.554 -0.199 0.000 3.098 84 T HA 0.013 4.364 4.350 0.000 0.000 0.266 84 T C 0.609 175.042 174.700 -0.445 0.000 1.145 84 T CA 0.754 62.634 62.100 -0.366 0.000 1.092 84 T CB -0.419 68.132 68.868 -0.528 0.000 0.908 84 T HN 0.599 nan 8.240 nan 0.000 0.526 85 F N 1.159 121.098 119.950 -0.020 0.000 2.759 85 F HA 0.607 5.134 4.527 0.000 0.000 0.322 85 F C 1.264 177.057 175.800 -0.012 0.000 1.199 85 F CA -0.569 57.421 58.000 -0.017 0.000 1.272 85 F CB -0.645 38.345 39.000 -0.017 0.000 1.467 85 F HN 0.181 nan 8.300 nan 0.000 0.561 86 A N 0.568 123.433 122.820 0.075 0.000 3.420 86 A HA -0.124 4.196 4.320 0.000 0.000 0.269 86 A C 1.758 179.370 177.584 0.047 0.000 1.122 86 A CA 1.270 53.338 52.037 0.051 0.000 1.023 86 A CB -1.901 17.134 19.000 0.058 0.000 1.099 86 A HN 1.887 nan 8.150 nan 0.000 0.860 87 A N -2.755 120.101 122.820 0.060 0.000 2.952 87 A HA -0.234 4.086 4.320 0.000 0.000 0.252 87 A C 0.358 177.966 177.584 0.039 0.000 1.323 87 A CA 1.883 53.947 52.037 0.045 0.000 0.957 87 A CB -2.096 16.920 19.000 0.027 0.000 1.130 87 A HN 1.439 nan 8.150 nan 0.000 0.799 88 R N 0.051 120.577 120.500 0.043 0.000 2.404 88 R HA 0.333 4.673 4.340 0.000 0.000 0.315 88 R C -2.381 173.937 176.300 0.030 0.000 1.032 88 R CA -0.963 55.157 56.100 0.032 0.000 0.992 88 R CB 0.043 30.361 30.300 0.030 0.000 0.959 88 R HN 0.267 nan 8.270 nan 0.000 0.428 89 P HA -0.062 nan 4.420 nan 0.000 0.263 89 P C -0.296 177.022 177.300 0.030 0.000 1.345 89 P CA 0.087 63.202 63.100 0.026 0.000 1.119 89 P CB 0.197 31.911 31.700 0.023 0.000 1.363 90 Q N 0.641 120.460 119.800 0.031 0.000 2.228 90 Q HA -0.143 4.197 4.340 0.000 0.000 0.160 90 Q C -0.164 175.877 176.000 0.068 0.000 0.788 90 Q CA 0.037 55.862 55.803 0.038 0.000 1.076 90 Q CB -0.795 27.958 28.738 0.026 0.000 1.165 90 Q HN 0.269 nan 8.270 nan 0.000 0.464 91 D N 1.556 121.995 120.400 0.065 0.000 2.422 91 D HA -0.054 4.586 4.640 0.000 0.000 0.263 91 D C -1.296 175.073 176.300 0.114 0.000 1.334 91 D CA 0.206 54.245 54.000 0.065 0.000 1.105 91 D CB -0.194 40.630 40.800 0.039 0.000 1.107 91 D HN 0.426 nan 8.370 nan 0.000 0.522 92 H N 1.236 120.305 119.070 -0.002 0.000 3.108 92 H HA 0.317 4.873 4.556 0.000 0.000 0.329 92 H C -1.140 174.187 175.328 -0.002 0.000 0.978 92 H CA -0.660 55.387 56.048 -0.002 0.000 1.413 92 H CB 1.203 30.964 29.762 -0.001 0.000 1.670 92 H HN 0.040 nan 8.280 nan 0.000 0.512 93 S N 4.877 120.320 115.700 -0.429 0.000 3.483 93 S HA 0.064 4.534 4.470 0.000 0.000 0.274 93 S C -0.260 174.132 174.600 -0.347 0.000 1.289 93 S CA -0.691 57.327 58.200 -0.303 0.000 0.938 93 S CB -0.289 62.799 63.200 -0.188 0.000 1.453 93 S HN 0.586 nan 8.310 nan 0.000 0.494 94 Q N 3.272 122.915 119.800 -0.262 0.000 2.388 94 Q HA -0.065 4.275 4.340 0.000 0.000 0.302 94 Q C 0.261 176.233 176.000 -0.046 0.000 1.149 94 Q CA 0.579 56.316 55.803 -0.109 0.000 1.014 94 Q CB 0.199 28.942 28.738 0.009 0.000 1.072 94 Q HN 0.482 nan 8.270 nan 0.000 0.395 95 K N 3.804 124.185 120.400 -0.031 0.000 2.231 95 K HA 0.116 4.436 4.320 0.000 0.000 0.275 95 K C -0.230 176.398 176.600 0.047 0.000 1.105 95 K CA -0.391 55.894 56.287 -0.004 0.000 0.931 95 K CB 0.135 32.625 32.500 -0.016 0.000 1.296 95 K HN 0.422 nan 8.250 nan 0.000 0.446 96 V N 2.499 122.466 119.914 0.089 0.000 2.584 96 V HA 0.010 4.130 4.120 0.000 0.000 0.303 96 V C 0.239 176.424 176.094 0.150 0.000 1.035 96 V CA -0.459 61.931 62.300 0.150 0.000 1.172 96 V CB -0.188 31.802 31.823 0.277 0.000 0.896 96 V HN 0.549 nan 8.190 nan 0.000 0.486 97 N N 3.702 122.479 118.700 0.129 0.000 2.463 97 N HA 0.194 4.934 4.740 0.000 0.000 0.270 97 N C 0.979 176.593 175.510 0.173 0.000 1.205 97 N CA -0.384 52.733 53.050 0.112 0.000 0.974 97 N CB 1.291 39.820 38.487 0.070 0.000 1.197 97 N HN 0.841 nan 8.380 nan 0.000 0.504 98 K N 1.130 121.599 120.400 0.115 0.000 2.059 98 K HA -0.161 4.159 4.320 0.000 0.000 0.212 98 K C 0.395 177.076 176.600 0.135 0.000 1.050 98 K CA 1.672 58.017 56.287 0.097 0.000 0.927 98 K CB 0.098 32.622 32.500 0.039 0.000 0.714 98 K HN 0.371 nan 8.250 nan 0.000 0.447 99 K N -0.315 120.144 120.400 0.100 0.000 2.399 99 K HA 0.170 4.490 4.320 0.000 0.000 0.204 99 K C 1.359 177.996 176.600 0.061 0.000 1.023 99 K CA -0.231 56.099 56.287 0.072 0.000 1.127 99 K CB 0.353 32.865 32.500 0.020 0.000 0.856 99 K HN 0.152 nan 8.250 nan 0.000 0.514 100 M N -0.500 119.146 119.600 0.077 0.000 2.374 100 M HA -0.103 4.378 4.480 0.000 0.000 0.264 100 M C 0.867 177.093 176.300 -0.124 0.000 1.067 100 M CA 1.656 56.948 55.300 -0.014 0.000 1.103 100 M CB -0.024 32.562 32.600 -0.022 0.000 1.402 100 M HN 0.216 nan 8.290 nan 0.000 0.444 101 Y N -0.421 119.891 120.300 0.020 0.000 2.517 101 Y HA 0.109 4.659 4.550 0.000 0.000 0.281 101 Y C 0.552 176.453 175.900 0.002 0.000 1.125 101 Y CA 0.538 58.649 58.100 0.018 0.000 1.283 101 Y CB 0.443 38.917 38.460 0.023 0.000 1.042 101 Y HN 0.020 nan 8.280 nan 0.000 0.547 102 R N -0.063 120.500 120.500 0.106 0.000 2.655 102 R HA 0.391 4.732 4.340 0.000 0.000 0.261 102 R C -0.579 175.703 176.300 -0.030 0.000 1.624 102 R CA -0.079 56.035 56.100 0.025 0.000 1.655 102 R CB 0.868 31.175 30.300 0.011 0.000 1.356 102 R HN 0.175 nan 8.270 nan 0.000 0.684 103 G N 0.535 109.323 108.800 -0.020 0.000 2.897 103 G HA2 -0.153 3.807 3.960 0.000 0.000 0.436 103 G HA3 -0.153 3.807 3.960 0.000 0.000 0.436 103 G C 0.493 175.410 174.900 0.029 0.000 1.079 103 G CA -0.300 44.804 45.100 0.008 0.000 1.090 103 G HN 0.517 nan 8.290 nan 0.000 0.480 104 A N 4.006 126.867 122.820 0.067 0.000 2.277 104 A HA 0.182 4.502 4.320 0.000 0.000 0.208 104 A C 2.445 180.069 177.584 0.066 0.000 1.202 104 A CA 1.525 53.626 52.037 0.107 0.000 0.762 104 A CB -0.170 18.916 19.000 0.143 0.000 0.770 104 A HN 1.774 nan 8.150 nan 0.000 0.487 105 L N -0.732 120.509 121.223 0.030 0.000 2.318 105 L HA -0.348 3.992 4.340 0.000 0.000 0.227 105 L C 2.087 178.968 176.870 0.018 0.000 1.110 105 L CA 2.827 57.667 54.840 0.001 0.000 0.840 105 L CB -0.695 41.345 42.059 -0.032 0.000 0.913 105 L HN 0.441 nan 8.230 nan 0.000 0.451 106 K N -0.702 119.720 120.400 0.037 0.000 2.365 106 K HA -0.034 4.286 4.320 0.000 0.000 0.199 106 K C 2.071 178.695 176.600 0.040 0.000 1.045 106 K CA 0.907 57.217 56.287 0.038 0.000 0.962 106 K CB -0.160 32.367 32.500 0.045 0.000 0.759 106 K HN 0.267 nan 8.250 nan 0.000 0.469 107 S N 0.255 115.983 115.700 0.047 0.000 2.528 107 S HA -0.117 4.353 4.470 0.000 0.000 0.244 107 S C 1.435 176.061 174.600 0.043 0.000 0.982 107 S CA 0.654 58.881 58.200 0.045 0.000 0.953 107 S CB -0.396 62.836 63.200 0.053 0.000 0.754 107 S HN 0.194 nan 8.310 nan 0.000 0.529 108 I N 1.926 122.520 120.570 0.040 0.000 2.145 108 I HA -0.224 3.946 4.170 0.000 0.000 0.244 108 I C 1.930 178.068 176.117 0.035 0.000 1.075 108 I CA 1.072 62.395 61.300 0.038 0.000 1.332 108 I CB -0.880 37.141 38.000 0.036 0.000 1.033 108 I HN 0.435 nan 8.210 nan 0.000 0.410 109 L N -1.785 119.456 121.223 0.031 0.000 2.651 109 L HA -0.032 4.308 4.340 0.000 0.000 0.236 109 L C 1.981 178.864 176.870 0.022 0.000 1.173 109 L CA 1.411 56.267 54.840 0.026 0.000 0.843 109 L CB -2.022 40.051 42.059 0.023 0.000 0.964 109 L HN 0.129 nan 8.230 nan 0.000 0.454 110 S N -1.150 114.564 115.700 0.024 0.000 2.486 110 S HA 0.080 4.550 4.470 0.000 0.000 0.220 110 S C 1.681 176.298 174.600 0.028 0.000 1.011 110 S CA 0.350 58.561 58.200 0.019 0.000 0.921 110 S CB 0.098 63.306 63.200 0.013 0.000 0.785 110 S HN 0.680 nan 8.310 nan 0.000 0.517 111 E N 0.856 121.078 120.200 0.037 0.000 2.045 111 E HA 0.061 4.411 4.350 0.000 0.000 0.190 111 E C 1.942 178.560 176.600 0.029 0.000 0.968 111 E CA 0.671 57.095 56.400 0.041 0.000 0.813 111 E CB -0.191 29.537 29.700 0.047 0.000 0.780 111 E HN 0.379 nan 8.360 nan 0.000 0.455 112 L N 0.488 121.727 121.223 0.026 0.000 1.961 112 L HA -0.121 4.219 4.340 0.000 0.000 0.210 112 L C 1.989 178.871 176.870 0.020 0.000 1.072 112 L CA 0.777 55.630 54.840 0.023 0.000 0.749 112 L CB -0.353 41.722 42.059 0.027 0.000 0.889 112 L HN 0.064 nan 8.230 nan 0.000 0.432 113 V N -0.766 119.160 119.914 0.019 0.000 2.471 113 V HA -0.432 3.688 4.120 0.000 0.000 0.132 113 V C 1.412 177.513 176.094 0.012 0.000 0.451 113 V CA 2.101 64.410 62.300 0.015 0.000 1.274 113 V CB -0.853 30.978 31.823 0.014 0.000 1.494 113 V HN 0.652 nan 8.190 nan 0.000 1.012 114 R N -2.434 118.074 120.500 0.014 0.000 2.729 114 R HA 0.258 4.598 4.340 0.000 0.000 0.215 114 R C 1.356 177.663 176.300 0.013 0.000 0.970 114 R CA 0.699 56.806 56.100 0.012 0.000 1.196 114 R CB 0.293 30.599 30.300 0.011 0.000 1.670 114 R HN 0.442 nan 8.270 nan 0.000 0.575 115 Q N -0.113 119.696 119.800 0.016 0.000 1.988 115 Q HA 0.052 4.392 4.340 0.000 0.000 0.199 115 Q C -0.267 175.745 176.000 0.021 0.000 0.767 115 Q CA 0.250 56.064 55.803 0.017 0.000 0.966 115 Q CB 0.979 29.728 28.738 0.018 0.000 1.219 115 Q HN 0.340 nan 8.270 nan 0.000 0.432 116 D N -1.162 119.252 120.400 0.022 0.000 3.118 116 D HA -0.039 4.601 4.640 0.000 0.000 0.222 116 D C 1.453 177.766 176.300 0.022 0.000 1.470 116 D CA -0.035 53.981 54.000 0.028 0.000 1.347 116 D CB -0.366 40.454 40.800 0.032 0.000 1.221 116 D HN 0.122 nan 8.370 nan 0.000 0.326 117 R N 2.080 122.591 120.500 0.018 0.000 2.285 117 R HA 0.060 4.400 4.340 0.000 0.000 0.213 117 R C 0.845 177.148 176.300 0.006 0.000 1.068 117 R CA -0.023 56.085 56.100 0.013 0.000 1.004 117 R CB -1.337 28.971 30.300 0.014 0.000 0.873 117 R HN 0.330 nan 8.270 nan 0.000 0.467 118 L N 2.540 123.767 121.223 0.006 0.000 3.720 118 L HA -0.158 4.182 4.340 0.000 0.000 0.555 118 L C -0.360 176.508 176.870 -0.003 0.000 1.040 118 L CA 0.075 54.917 54.840 0.004 0.000 0.913 118 L CB -0.665 41.399 42.059 0.007 0.000 1.035 118 L HN 0.179 nan 8.230 nan 0.000 0.717 119 I N 3.820 124.388 120.570 -0.002 0.000 2.260 119 I HA 0.112 4.282 4.170 0.000 0.000 0.297 119 I C 1.110 177.225 176.117 -0.003 0.000 1.143 119 I CA 0.275 61.573 61.300 -0.003 0.000 1.271 119 I CB -0.030 37.970 38.000 0.001 0.000 1.461 119 I HN 0.410 nan 8.210 nan 0.000 0.530 120 V N 5.689 125.598 119.914 -0.008 0.000 5.082 120 V HA 0.637 4.757 4.120 0.000 0.000 0.154 120 V C 0.391 176.486 176.094 0.001 0.000 0.918 120 V CA 0.106 62.403 62.300 -0.005 0.000 1.435 120 V CB 0.681 32.497 31.823 -0.010 0.000 2.319 120 V HN 0.320 nan 8.190 nan 0.000 0.393 121 V N -1.473 118.436 119.914 -0.008 0.000 3.181 121 V HA 0.623 4.744 4.120 0.000 0.000 0.308 121 V C -0.613 175.474 176.094 -0.012 0.000 1.214 121 V CA -0.758 61.555 62.300 0.022 0.000 1.053 121 V CB 1.690 33.560 31.823 0.080 0.000 1.069 121 V HN 0.973 nan 8.190 nan 0.000 0.441 122 E N 0.877 121.115 120.200 0.062 0.000 2.459 122 E HA 0.010 4.360 4.350 0.000 0.000 0.264 122 E C -0.155 176.470 176.600 0.042 0.000 1.055 122 E CA -0.211 56.235 56.400 0.076 0.000 0.957 122 E CB 0.510 30.319 29.700 0.181 0.000 0.952 122 E HN 0.709 nan 8.360 nan 0.000 0.448 123 K N 1.399 121.785 120.400 -0.023 0.000 2.773 123 K HA -0.024 4.296 4.320 0.000 0.000 0.222 123 K C 1.079 177.727 176.600 0.081 0.000 0.985 123 K CA 0.237 56.476 56.287 -0.080 0.000 1.126 123 K CB -0.712 31.674 32.500 -0.191 0.000 0.919 123 K HN 0.510 nan 8.250 nan 0.000 0.487 124 F N -2.271 117.692 119.950 0.021 0.000 2.569 124 F HA 0.111 4.638 4.527 0.000 0.000 0.295 124 F C 1.614 177.443 175.800 0.048 0.000 1.115 124 F CA -0.033 57.987 58.000 0.034 0.000 1.450 124 F CB -0.092 38.916 39.000 0.014 0.000 1.107 124 F HN -0.161 nan 8.300 nan 0.000 0.563 125 S N 0.517 115.894 115.700 -0.538 0.000 2.515 125 S HA 0.033 4.504 4.470 0.000 0.000 0.231 125 S C 0.861 175.399 174.600 -0.104 0.000 0.987 125 S CA 0.289 58.236 58.200 -0.422 0.000 0.936 125 S CB -0.293 62.558 63.200 -0.582 0.000 0.766 125 S HN 0.227 nan 8.310 nan 0.000 0.528 126 V N 1.831 121.725 119.914 -0.033 0.000 2.881 126 V HA 0.130 4.250 4.120 0.000 0.000 0.303 126 V C 1.294 177.404 176.094 0.026 0.000 1.070 126 V CA -0.229 62.071 62.300 0.000 0.000 1.074 126 V CB 1.248 33.072 31.823 0.001 0.000 1.012 126 V HN 0.120 nan 8.190 nan 0.000 0.482 127 E N 3.686 123.895 120.200 0.014 0.000 2.037 127 E HA -0.210 4.140 4.350 0.000 0.000 0.214 127 E C 1.726 178.344 176.600 0.029 0.000 1.041 127 E CA 2.531 58.943 56.400 0.020 0.000 0.872 127 E CB -0.478 29.225 29.700 0.006 0.000 0.785 127 E HN 0.850 nan 8.360 nan 0.000 0.476 128 A N -0.400 122.434 122.820 0.023 0.000 2.308 128 A HA 0.157 4.477 4.320 0.000 0.000 0.217 128 A C -1.021 176.561 177.584 -0.004 0.000 1.216 128 A CA -0.310 51.730 52.037 0.007 0.000 0.864 128 A CB -0.759 18.247 19.000 0.010 0.000 0.902 128 A HN 0.144 nan 8.150 nan 0.000 0.499 129 P HA -0.106 nan 4.420 nan 0.000 0.231 129 P C 0.242 177.537 177.300 -0.008 0.000 1.154 129 P CA 1.417 64.516 63.100 -0.003 0.000 0.762 129 P CB -0.077 31.625 31.700 0.002 0.000 0.790 130 K N -1.287 119.105 120.400 -0.012 0.000 3.050 130 K HA 0.153 4.474 4.320 0.000 0.000 0.185 130 K C 0.721 177.305 176.600 -0.027 0.000 1.147 130 K CA -0.065 56.211 56.287 -0.017 0.000 0.916 130 K CB -0.551 31.942 32.500 -0.011 0.000 1.119 130 K HN -0.334 nan 8.250 nan 0.000 0.605 131 T N 0.593 115.124 114.554 -0.038 0.000 3.007 131 T HA -0.070 4.280 4.350 0.000 0.000 0.270 131 T C 1.559 176.230 174.700 -0.049 0.000 1.107 131 T CA 1.202 63.267 62.100 -0.057 0.000 1.118 131 T CB -0.088 68.733 68.868 -0.079 0.000 0.889 131 T HN 0.387 nan 8.240 nan 0.000 0.506 132 K N 0.517 120.896 120.400 -0.035 0.000 2.293 132 K HA -0.114 4.206 4.320 0.000 0.000 0.204 132 K C 1.685 178.269 176.600 -0.026 0.000 1.045 132 K CA 0.952 57.222 56.287 -0.028 0.000 0.933 132 K CB -0.410 32.079 32.500 -0.020 0.000 0.736 132 K HN 0.397 nan 8.250 nan 0.000 0.463 133 L N 0.977 122.183 121.223 -0.027 0.000 2.592 133 L HA 0.027 4.367 4.340 0.000 0.000 0.227 133 L C 1.734 178.586 176.870 -0.031 0.000 1.127 133 L CA 0.398 55.224 54.840 -0.024 0.000 0.884 133 L CB -0.123 41.925 42.059 -0.018 0.000 1.065 133 L HN 0.053 nan 8.230 nan 0.000 0.457 134 L N 0.039 121.236 121.223 -0.043 0.000 2.056 134 L HA -0.029 4.311 4.340 0.000 0.000 0.207 134 L C 2.480 179.324 176.870 -0.042 0.000 1.078 134 L CA 1.962 56.770 54.840 -0.054 0.000 0.749 134 L CB -0.741 41.266 42.059 -0.087 0.000 0.901 134 L HN 0.231 nan 8.230 nan 0.000 0.433 135 A N -1.074 121.725 122.820 -0.036 0.000 2.032 135 A HA -0.294 4.027 4.320 0.000 0.000 0.221 135 A C 2.311 179.884 177.584 -0.018 0.000 1.165 135 A CA 1.973 53.995 52.037 -0.026 0.000 0.645 135 A CB -0.676 18.311 19.000 -0.022 0.000 0.807 135 A HN 0.697 nan 8.150 nan 0.000 0.453 136 Q N -0.099 119.690 119.800 -0.018 0.000 2.049 136 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 136 Q C 1.544 177.533 176.000 -0.018 0.000 0.971 136 Q CA 1.413 57.207 55.803 -0.015 0.000 0.833 136 Q CB -0.134 28.595 28.738 -0.014 0.000 0.896 136 Q HN 0.667 nan 8.270 nan 0.000 0.434 137 K N 0.166 120.551 120.400 -0.025 0.000 2.585 137 K HA -0.101 4.220 4.320 0.000 0.000 0.194 137 K C 1.263 177.847 176.600 -0.026 0.000 1.037 137 K CA 0.303 56.570 56.287 -0.033 0.000 0.964 137 K CB 0.183 32.657 32.500 -0.043 0.000 0.787 137 K HN 0.150 nan 8.250 nan 0.000 0.488 138 L N 0.348 121.562 121.223 -0.016 0.000 2.640 138 L HA 0.058 4.398 4.340 0.000 0.000 0.230 138 L C 1.281 178.149 176.870 -0.003 0.000 1.123 138 L CA 0.638 55.475 54.840 -0.004 0.000 0.900 138 L CB 0.327 42.384 42.059 -0.004 0.000 1.146 138 L HN -0.177 nan 8.230 nan 0.000 0.484 139 K N -0.139 120.257 120.400 -0.007 0.000 2.439 139 K HA -0.008 4.312 4.320 0.000 0.000 0.197 139 K C 0.833 177.431 176.600 -0.003 0.000 1.041 139 K CA 0.749 57.034 56.287 -0.004 0.000 0.970 139 K CB -0.163 32.334 32.500 -0.005 0.000 0.773 139 K HN 0.408 nan 8.250 nan 0.000 0.479 140 D N 0.242 120.639 120.400 -0.006 0.000 2.333 140 D HA -0.038 4.602 4.640 0.000 0.000 0.208 140 D C 1.256 177.554 176.300 -0.002 0.000 0.984 140 D CA 0.455 54.451 54.000 -0.005 0.000 0.873 140 D CB 0.036 40.829 40.800 -0.011 0.000 0.935 140 D HN 0.260 nan 8.370 nan 0.000 0.521 141 M N -2.058 117.543 119.600 0.001 0.000 2.576 141 M HA 0.627 5.108 4.480 0.000 0.000 0.322 141 M C 1.185 177.490 176.300 0.008 0.000 1.184 141 M CA -0.288 55.015 55.300 0.005 0.000 0.967 141 M CB 1.003 33.608 32.600 0.009 0.000 1.372 141 M HN -0.079 nan 8.290 nan 0.000 0.509 142 A N 1.811 124.634 122.820 0.006 0.000 4.550 142 A HA -0.294 4.026 4.320 0.000 0.000 0.249 142 A C 1.418 179.006 177.584 0.006 0.000 0.585 142 A CA 2.390 54.430 52.037 0.006 0.000 1.102 142 A CB -2.260 16.743 19.000 0.007 0.000 1.156 142 A HN 0.982 nan 8.150 nan 0.000 0.644 143 L N -3.534 117.695 121.223 0.009 0.000 2.627 143 L HA 0.439 4.780 4.340 0.000 0.000 0.233 143 L C 0.945 177.819 176.870 0.006 0.000 1.144 143 L CA 1.648 56.495 54.840 0.011 0.000 0.892 143 L CB -0.605 41.464 42.059 0.016 0.000 1.039 143 L HN 0.473 nan 8.230 nan 0.000 0.442 144 E N 1.024 121.225 120.200 0.001 0.000 4.575 144 E HA -0.455 3.895 4.350 0.000 0.000 0.193 144 E C 0.824 177.415 176.600 -0.015 0.000 1.367 144 E CA 2.554 58.950 56.400 -0.006 0.000 2.210 144 E CB -0.979 28.718 29.700 -0.005 0.000 1.926 144 E HN 1.007 nan 8.360 nan 0.000 0.284 145 D N -2.340 118.052 120.400 -0.013 0.000 2.412 145 D HA 0.114 4.754 4.640 0.000 0.000 0.326 145 D C 1.165 177.456 176.300 -0.014 0.000 1.209 145 D CA 0.361 54.347 54.000 -0.024 0.000 0.876 145 D CB -0.197 40.588 40.800 -0.024 0.000 1.344 145 D HN 0.107 nan 8.370 nan 0.000 0.503 146 V N 0.499 120.414 119.914 0.001 0.000 2.240 146 V HA -0.223 3.898 4.120 0.000 0.000 0.257 146 V C 0.737 176.837 176.094 0.011 0.000 1.067 146 V CA 2.067 64.377 62.300 0.016 0.000 1.067 146 V CB -0.427 31.412 31.823 0.026 0.000 0.683 146 V HN 0.459 nan 8.190 nan 0.000 0.461 147 L N -0.531 120.686 121.223 -0.010 0.000 2.518 147 L HA 0.485 4.826 4.340 0.000 0.000 0.262 147 L C -0.629 176.210 176.870 -0.051 0.000 0.982 147 L CA 0.012 54.816 54.840 -0.059 0.000 0.873 147 L CB 1.366 43.360 42.059 -0.109 0.000 1.198 147 L HN 0.195 nan 8.230 nan 0.000 0.427 148 I N 6.614 127.150 120.570 -0.056 0.000 2.243 148 I HA 0.289 4.460 4.170 0.000 0.000 0.297 148 I C -0.387 175.789 176.117 0.099 0.000 1.161 148 I CA -0.157 61.133 61.300 -0.018 0.000 1.298 148 I CB -0.403 37.506 38.000 -0.152 0.000 1.475 148 I HN 0.476 nan 8.210 nan 0.000 0.561 149 I N 1.742 122.422 120.570 0.183 0.000 3.239 149 I HA 0.645 4.815 4.170 0.000 0.000 0.314 149 I C 0.702 176.892 176.117 0.122 0.000 1.126 149 I CA -0.567 60.868 61.300 0.224 0.000 0.973 149 I CB 1.827 39.848 38.000 0.035 0.000 1.252 149 I HN 0.258 nan 8.210 nan 0.000 0.463 150 T N -3.149 111.351 114.554 -0.090 0.000 3.191 150 T HA 0.373 4.723 4.350 0.000 0.000 0.285 150 T C 1.163 175.777 174.700 -0.143 0.000 0.887 150 T CA 0.180 62.166 62.100 -0.191 0.000 0.881 150 T CB -0.071 68.528 68.868 -0.448 0.000 1.217 150 T HN 1.908 nan 8.240 nan 0.000 0.591 151 G N 1.776 110.513 108.800 -0.105 0.000 2.323 151 G HA2 -0.245 3.715 3.960 0.000 0.000 0.292 151 G HA3 -0.245 3.715 3.960 0.000 0.000 0.292 151 G C -0.079 174.778 174.900 -0.072 0.000 1.040 151 G CA 0.710 45.771 45.100 -0.064 0.000 0.942 151 G HN 0.731 nan 8.290 nan 0.000 0.506 152 E N -1.364 118.772 120.200 -0.107 0.000 3.362 152 E HA 0.757 5.107 4.350 0.000 0.000 0.253 152 E C 1.768 178.332 176.600 -0.061 0.000 0.962 152 E CA -0.085 56.256 56.400 -0.099 0.000 1.399 152 E CB 0.640 30.239 29.700 -0.169 0.000 1.668 152 E HN 0.592 nan 8.360 nan 0.000 0.563 153 L N -2.124 119.069 121.223 -0.051 0.000 2.511 153 L HA 0.492 4.832 4.340 0.000 0.000 0.173 153 L C 0.029 176.887 176.870 -0.020 0.000 1.160 153 L CA -0.377 54.446 54.840 -0.028 0.000 0.964 153 L CB -0.157 41.891 42.059 -0.019 0.000 1.892 153 L HN 0.161 nan 8.230 nan 0.000 0.497 154 D N 2.683 123.074 120.400 -0.016 0.000 2.414 154 D HA 0.049 4.689 4.640 0.000 0.000 0.242 154 D C -0.209 176.094 176.300 0.006 0.000 1.129 154 D CA 0.293 54.292 54.000 -0.002 0.000 0.885 154 D CB 0.768 41.571 40.800 0.004 0.000 1.198 154 D HN 0.285 nan 8.370 nan 0.000 0.437 155 E N 2.663 122.871 120.200 0.013 0.000 2.238 155 E HA -0.033 4.317 4.350 0.000 0.000 0.264 155 E C -0.700 175.923 176.600 0.038 0.000 1.136 155 E CA 0.011 56.425 56.400 0.024 0.000 0.929 155 E CB 0.149 29.861 29.700 0.020 0.000 1.010 155 E HN 0.311 nan 8.360 nan 0.000 0.440 156 N N 3.606 122.339 118.700 0.055 0.000 2.831 156 N HA 0.214 4.954 4.740 0.000 0.000 0.276 156 N C 0.368 175.943 175.510 0.109 0.000 1.416 156 N CA -0.543 52.556 53.050 0.082 0.000 0.799 156 N CB 1.173 39.719 38.487 0.098 0.000 1.554 156 N HN 0.401 nan 8.380 nan 0.000 0.541 157 L N 1.124 122.418 121.223 0.120 0.000 2.599 157 L HA 0.110 4.450 4.340 0.000 0.000 0.230 157 L C 1.841 178.789 176.870 0.131 0.000 1.141 157 L CA 0.123 55.026 54.840 0.105 0.000 0.877 157 L CB -0.439 41.666 42.059 0.076 0.000 1.009 157 L HN 0.512 nan 8.230 nan 0.000 0.447 158 F N 0.985 120.935 119.950 -0.001 0.000 2.202 158 F HA -0.234 4.293 4.527 0.000 0.000 0.301 158 F C 1.984 177.774 175.800 -0.018 0.000 1.082 158 F CA 1.199 59.189 58.000 -0.017 0.000 1.313 158 F CB 0.108 39.096 39.000 -0.021 0.000 1.024 158 F HN -0.024 nan 8.300 nan 0.000 0.495 159 L N 0.715 122.034 121.223 0.161 0.000 2.556 159 L HA -0.206 4.134 4.340 0.000 0.000 0.230 159 L C 2.592 179.420 176.870 -0.070 0.000 1.163 159 L CA 1.360 56.234 54.840 0.057 0.000 0.819 159 L CB -2.534 39.572 42.059 0.079 0.000 0.939 159 L HN 0.371 nan 8.230 nan 0.000 0.452 160 A N 0.230 122.983 122.820 -0.112 0.000 2.186 160 A HA -0.091 4.229 4.320 0.000 0.000 0.219 160 A C 2.520 179.987 177.584 -0.195 0.000 1.159 160 A CA 1.245 53.205 52.037 -0.128 0.000 0.680 160 A CB -0.311 18.626 19.000 -0.105 0.000 0.787 160 A HN 0.411 nan 8.150 nan 0.000 0.467 161 A N 0.787 123.404 122.820 -0.339 0.000 2.084 161 A HA -0.179 4.141 4.320 0.000 0.000 0.221 161 A C 1.965 179.428 177.584 -0.202 0.000 1.161 161 A CA 1.847 53.654 52.037 -0.384 0.000 0.653 161 A CB -0.369 18.219 19.000 -0.686 0.000 0.802 161 A HN 0.662 nan 8.150 nan 0.000 0.457 162 R N 1.464 121.883 120.500 -0.136 0.000 2.313 162 R HA -0.008 4.332 4.340 0.000 0.000 0.199 162 R C 1.123 177.387 176.300 -0.060 0.000 0.958 162 R CA 0.784 56.828 56.100 -0.093 0.000 1.047 162 R CB -1.383 28.870 30.300 -0.078 0.000 0.955 162 R HN 0.710 nan 8.270 nan 0.000 0.481 163 N N 0.797 119.461 118.700 -0.061 0.000 2.430 163 N HA -0.186 4.554 4.740 0.000 0.000 0.186 163 N C 0.921 176.431 175.510 -0.001 0.000 1.032 163 N CA 1.137 54.168 53.050 -0.031 0.000 0.893 163 N CB -0.020 38.441 38.487 -0.045 0.000 0.957 163 N HN 0.403 nan 8.380 nan 0.000 0.442 164 L N -1.576 119.652 121.223 0.008 0.000 2.664 164 L HA 0.197 4.537 4.340 0.000 0.000 0.233 164 L C 1.139 178.085 176.870 0.127 0.000 1.113 164 L CA 0.410 55.276 54.840 0.043 0.000 0.896 164 L CB -0.060 42.010 42.059 0.019 0.000 1.163 164 L HN 0.415 nan 8.230 nan 0.000 0.497 165 H N -2.948 116.115 119.070 -0.012 0.000 2.844 165 H HA -0.229 4.327 4.556 0.000 0.000 0.115 165 H C 0.732 176.061 175.328 0.002 0.000 0.630 165 H CA 0.719 56.767 56.048 0.001 0.000 0.584 165 H CB -0.176 29.593 29.762 0.012 0.000 0.340 165 H HN -0.091 nan 8.280 nan 0.000 0.455 166 K N 0.157 120.531 120.400 -0.044 0.000 1.749 166 K HA -0.252 4.068 4.320 0.000 0.000 0.124 166 K C 0.974 177.454 176.600 -0.200 0.000 0.981 166 K CA 2.647 58.882 56.287 -0.087 0.000 0.341 166 K CB -1.953 30.496 32.500 -0.085 0.000 0.657 166 K HN 0.459 nan 8.250 nan 0.000 0.879 167 V N -1.063 118.728 119.914 -0.205 0.000 3.046 167 V HA 0.376 4.496 4.120 0.000 0.000 0.316 167 V C 0.522 176.531 176.094 -0.142 0.000 1.104 167 V CA -0.636 61.554 62.300 -0.182 0.000 1.006 167 V CB 1.908 33.614 31.823 -0.196 0.000 1.058 167 V HN 0.388 nan 8.190 nan 0.000 0.440 168 D N 0.345 120.691 120.400 -0.090 0.000 2.379 168 D HA 0.067 4.708 4.640 0.000 0.000 0.243 168 D C 1.681 177.972 176.300 -0.015 0.000 1.088 168 D CA 1.083 55.057 54.000 -0.042 0.000 0.925 168 D CB 0.261 41.056 40.800 -0.008 0.000 0.888 168 D HN 0.657 nan 8.370 nan 0.000 0.529 169 V N 0.372 120.272 119.914 -0.025 0.000 0.497 169 V HA -0.544 3.576 4.120 0.000 0.000 0.092 169 V C 1.725 177.836 176.094 0.027 0.000 2.331 169 V CA 2.359 64.669 62.300 0.016 0.000 3.613 169 V CB -0.859 31.005 31.823 0.068 0.000 0.899 169 V HN 0.320 nan 8.190 nan 0.000 0.942 170 R N -0.995 119.524 120.500 0.033 0.000 4.173 170 R HA -0.417 3.923 4.340 0.000 0.000 0.377 170 R C 1.106 177.425 176.300 0.032 0.000 0.803 170 R CA 3.211 59.334 56.100 0.038 0.000 1.804 170 R CB -2.269 28.062 30.300 0.051 0.000 2.329 170 R HN 1.000 nan 8.270 nan 0.000 0.479 171 D N -1.227 119.186 120.400 0.023 0.000 4.581 171 D HA -0.313 4.327 4.640 0.000 0.000 0.261 171 D C 0.216 176.512 176.300 -0.007 0.000 0.490 171 D CA 3.377 57.376 54.000 -0.003 0.000 1.265 171 D CB -1.348 39.457 40.800 0.009 0.000 0.776 171 D HN 0.693 nan 8.370 nan 0.000 0.351 172 A N -0.605 122.214 122.820 -0.001 0.000 3.052 172 A HA 0.396 4.716 4.320 0.000 0.000 0.285 172 A C 1.276 178.860 177.584 -0.000 0.000 1.928 172 A CA 1.963 53.998 52.037 -0.005 0.000 1.453 172 A CB -1.083 17.918 19.000 0.001 0.000 0.970 172 A HN 0.726 nan 8.150 nan 0.000 0.603 173 T N 0.274 114.827 114.554 -0.001 0.000 12.518 173 T HA -0.224 4.126 4.350 0.000 0.000 0.408 173 T C 1.202 175.914 174.700 0.020 0.000 1.526 173 T CA 2.001 64.104 62.100 0.005 0.000 2.493 173 T CB -1.538 67.330 68.868 -0.001 0.000 2.732 173 T HN 1.670 nan 8.240 nan 0.000 0.713 174 G N 0.525 109.339 108.800 0.024 0.000 3.860 174 G HA2 0.544 4.504 3.960 0.000 0.000 0.269 174 G HA3 0.544 4.504 3.960 0.000 0.000 0.269 174 G C 0.857 175.806 174.900 0.082 0.000 1.112 174 G CA -0.131 44.998 45.100 0.048 0.000 1.674 174 G HN 0.741 nan 8.290 nan 0.000 0.628 175 I N 0.188 120.804 120.570 0.076 0.000 2.848 175 I HA -0.171 3.999 4.170 0.000 0.000 0.271 175 I C -0.067 176.100 176.117 0.083 0.000 1.248 175 I CA 0.454 61.792 61.300 0.064 0.000 1.442 175 I CB -0.105 37.923 38.000 0.047 0.000 1.110 175 I HN 0.313 nan 8.210 nan 0.000 0.479 176 D N -0.402 120.087 120.400 0.149 0.000 4.543 176 D HA -0.152 4.488 4.640 0.000 0.000 0.236 176 D C -1.475 174.816 176.300 -0.016 0.000 1.047 176 D CA 0.159 54.261 54.000 0.170 0.000 1.254 176 D CB -0.284 40.651 40.800 0.224 0.000 0.762 176 D HN 0.175 nan 8.370 nan 0.000 0.381 177 P HA -0.238 nan 4.420 nan 0.000 0.219 177 P C 1.620 178.806 177.300 -0.191 0.000 1.153 177 P CA 1.703 64.682 63.100 -0.201 0.000 0.865 177 P CB 0.093 31.589 31.700 -0.339 0.000 0.788 178 V N -2.618 117.121 119.914 -0.291 0.000 3.383 178 V HA -0.142 3.978 4.120 0.000 0.000 0.272 178 V C 1.968 178.108 176.094 0.077 0.000 1.181 178 V CA 1.900 64.118 62.300 -0.137 0.000 1.171 178 V CB -1.780 29.933 31.823 -0.183 0.000 0.800 178 V HN 0.205 nan 8.190 nan 0.000 0.515 179 S N -0.163 115.572 115.700 0.059 0.000 2.446 179 S HA 0.100 4.570 4.470 0.000 0.000 0.225 179 S C 1.779 176.478 174.600 0.165 0.000 1.016 179 S CA 0.695 58.949 58.200 0.090 0.000 0.943 179 S CB -0.233 62.956 63.200 -0.018 0.000 0.786 179 S HN 0.438 nan 8.310 nan 0.000 0.508 180 L N 0.731 122.013 121.223 0.099 0.000 2.375 180 L HA 0.496 4.836 4.340 0.000 0.000 0.215 180 L C 0.833 177.759 176.870 0.093 0.000 1.108 180 L CA 0.730 55.622 54.840 0.087 0.000 0.830 180 L CB -0.590 41.484 42.059 0.024 0.000 0.959 180 L HN 0.444 nan 8.230 nan 0.000 0.457 181 I N 0.344 120.956 120.570 0.070 0.000 2.390 181 I HA 0.401 4.571 4.170 0.000 0.000 0.283 181 I C 0.045 176.085 176.117 -0.128 0.000 1.016 181 I CA -0.216 61.071 61.300 -0.022 0.000 1.151 181 I CB 1.196 39.161 38.000 -0.058 0.000 1.293 181 I HN -0.031 nan 8.210 nan 0.000 0.458 182 A N 7.216 129.849 122.820 -0.312 0.000 2.573 182 A HA 0.391 4.711 4.320 0.000 0.000 0.269 182 A C -0.370 177.107 177.584 -0.178 0.000 0.901 182 A CA -0.402 51.522 52.037 -0.188 0.000 1.066 182 A CB -0.345 18.544 19.000 -0.185 0.000 1.221 182 A HN 0.577 nan 8.150 nan 0.000 0.483 183 F N 0.565 120.506 119.950 -0.014 0.000 2.535 183 F HA 0.101 4.628 4.527 0.000 0.000 0.332 183 F C 1.319 177.117 175.800 -0.004 0.000 1.208 183 F CA 0.251 58.247 58.000 -0.006 0.000 1.330 183 F CB 0.585 39.584 39.000 -0.002 0.000 1.167 183 F HN 0.252 nan 8.300 nan 0.000 0.597 184 D N 0.170 120.691 120.400 0.202 0.000 2.194 184 D HA -0.071 4.570 4.640 0.000 0.000 0.204 184 D C 0.780 177.135 176.300 0.092 0.000 0.964 184 D CA 1.240 55.307 54.000 0.111 0.000 0.846 184 D CB 0.011 40.860 40.800 0.081 0.000 0.962 184 D HN 0.276 nan 8.370 nan 0.000 0.490 185 K N 1.794 122.251 120.400 0.096 0.000 3.016 185 K HA 0.164 4.484 4.320 0.000 0.000 0.226 185 K C 0.170 176.790 176.600 0.033 0.000 1.245 185 K CA -0.275 56.042 56.287 0.051 0.000 1.174 185 K CB 0.899 33.419 32.500 0.033 0.000 1.572 185 K HN -0.026 nan 8.250 nan 0.000 0.462 186 V N -0.243 119.704 119.914 0.055 0.000 1.929 186 V HA 0.030 4.150 4.120 0.000 0.000 0.238 186 V C 0.520 176.623 176.094 0.014 0.000 1.719 186 V CA -0.536 61.787 62.300 0.038 0.000 1.654 186 V CB -1.345 30.519 31.823 0.068 0.000 1.574 186 V HN -0.012 nan 8.190 nan 0.000 0.497 187 V N 5.379 125.292 119.914 -0.001 0.000 2.572 187 V HA 0.240 4.360 4.120 0.000 0.000 0.291 187 V C 1.048 177.131 176.094 -0.018 0.000 1.039 187 V CA 0.327 62.624 62.300 -0.005 0.000 1.055 187 V CB 0.982 32.803 31.823 -0.003 0.000 0.969 187 V HN 0.794 nan 8.190 nan 0.000 0.482 188 M N 1.395 120.984 119.600 -0.017 0.000 2.279 188 M HA 0.072 4.552 4.480 0.000 0.000 0.299 188 M C 1.766 178.047 176.300 -0.031 0.000 0.970 188 M CA 0.168 55.456 55.300 -0.021 0.000 1.065 188 M CB 0.498 33.095 32.600 -0.004 0.000 1.669 188 M HN 0.841 nan 8.290 nan 0.000 0.582 189 T N 1.696 116.231 114.554 -0.033 0.000 10.451 189 T HA -0.305 4.045 4.350 0.000 0.000 0.419 189 T C 0.689 175.371 174.700 -0.030 0.000 1.441 189 T CA 2.140 64.217 62.100 -0.038 0.000 2.433 189 T CB -0.650 68.176 68.868 -0.070 0.000 2.936 189 T HN 0.693 nan 8.240 nan 0.000 1.111 190 A N 1.197 123.996 122.820 -0.034 0.000 2.287 190 A HA 0.518 4.838 4.320 0.000 0.000 0.273 190 A C 0.551 178.129 177.584 -0.009 0.000 1.091 190 A CA -0.360 51.663 52.037 -0.023 0.000 0.817 190 A CB 0.318 19.298 19.000 -0.033 0.000 1.069 190 A HN 0.530 nan 8.150 nan 0.000 0.492 191 D N -0.308 120.090 120.400 -0.002 0.000 2.376 191 D HA 0.316 4.956 4.640 0.000 0.000 0.268 191 D C 1.558 177.859 176.300 0.002 0.000 1.252 191 D CA 0.591 54.592 54.000 0.002 0.000 1.041 191 D CB 0.875 41.678 40.800 0.006 0.000 1.109 191 D HN 0.470 nan 8.370 nan 0.000 0.552 192 A N 0.107 122.929 122.820 0.003 0.000 2.234 192 A HA -0.107 4.214 4.320 0.000 0.000 0.216 192 A C 1.511 179.099 177.584 0.007 0.000 1.167 192 A CA 0.373 52.413 52.037 0.006 0.000 0.698 192 A CB -0.532 18.472 19.000 0.006 0.000 0.779 192 A HN 0.275 nan 8.150 nan 0.000 0.475 193 V N -0.175 119.742 119.914 0.004 0.000 2.107 193 V HA 0.025 4.145 4.120 0.000 0.000 0.229 193 V C 0.674 176.774 176.094 0.010 0.000 1.545 193 V CA 1.309 63.612 62.300 0.005 0.000 1.546 193 V CB -1.131 30.692 31.823 0.001 0.000 1.542 193 V HN 0.535 nan 8.190 nan 0.000 0.492 194 K N 1.151 121.560 120.400 0.015 0.000 2.558 194 K HA 0.251 4.571 4.320 0.000 0.000 0.215 194 K C 1.573 178.192 176.600 0.032 0.000 1.298 194 K CA -0.048 56.253 56.287 0.023 0.000 1.008 194 K CB 0.250 32.764 32.500 0.023 0.000 1.073 194 K HN 0.482 nan 8.250 nan 0.000 0.606 195 Q N 0.117 119.934 119.800 0.027 0.000 1.954 195 Q HA -0.235 4.105 4.340 0.000 0.000 0.215 195 Q C 1.087 177.114 176.000 0.046 0.000 1.026 195 Q CA 2.666 58.489 55.803 0.033 0.000 0.881 195 Q CB 0.014 28.765 28.738 0.023 0.000 0.977 195 Q HN 0.124 nan 8.270 nan 0.000 0.416 196 V N -1.695 118.238 119.914 0.031 0.000 4.771 196 V HA -0.050 4.070 4.120 0.000 0.000 0.148 196 V C 1.403 177.490 176.094 -0.012 0.000 1.138 196 V CA 0.173 62.485 62.300 0.020 0.000 1.282 196 V CB -0.152 31.677 31.823 0.010 0.000 1.742 196 V HN 0.192 nan 8.190 nan 0.000 0.563 197 E N 0.561 120.748 120.200 -0.021 0.000 2.274 197 E HA -0.194 4.157 4.350 0.000 0.000 0.194 197 E C 1.812 178.414 176.600 0.004 0.000 0.996 197 E CA 1.103 57.493 56.400 -0.018 0.000 0.840 197 E CB 0.038 29.726 29.700 -0.021 0.000 0.772 197 E HN 0.561 nan 8.360 nan 0.000 0.491 198 E N 0.835 121.040 120.200 0.009 0.000 2.265 198 E HA -0.180 4.170 4.350 0.000 0.000 0.196 198 E C 1.794 178.409 176.600 0.025 0.000 0.996 198 E CA 0.580 56.989 56.400 0.015 0.000 0.832 198 E CB -0.247 29.460 29.700 0.013 0.000 0.756 198 E HN 0.276 nan 8.360 nan 0.000 0.491 199 M N 0.268 119.888 119.600 0.033 0.000 2.255 199 M HA -0.239 4.241 4.480 0.000 0.000 0.259 199 M C 1.932 178.260 176.300 0.047 0.000 1.071 199 M CA 1.293 56.619 55.300 0.044 0.000 1.074 199 M CB -0.096 32.539 32.600 0.059 0.000 1.384 199 M HN 0.319 nan 8.290 nan 0.000 0.415 200 L N 1.093 122.348 121.223 0.054 0.000 2.043 200 L HA -0.128 4.212 4.340 0.000 0.000 0.212 200 L C 1.542 178.447 176.870 0.059 0.000 1.075 200 L CA 1.016 55.901 54.840 0.075 0.000 0.752 200 L CB -0.823 41.291 42.059 0.092 0.000 0.891 200 L HN 0.548 nan 8.230 nan 0.000 0.432 201 A N 0.000 122.843 122.820 0.038 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.050 52.037 0.022 0.000 0.836 201 A CB 0.000 19.008 19.000 0.013 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486