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 1yau_1_T DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR TGSDHMVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.605 176.600 0.009 0.000 0.988 4 K CA 0.000 56.292 56.287 0.008 0.000 0.838 4 K CB 0.000 32.504 32.500 0.007 0.000 1.064 5 R N 1.679 122.184 120.500 0.009 0.000 2.083 5 R HA -0.140 4.199 4.340 -0.001 0.000 0.237 5 R C 1.686 177.992 176.300 0.011 0.000 1.137 5 R CA 1.982 58.087 56.100 0.010 0.000 0.951 5 R CB -0.367 29.938 30.300 0.009 0.000 0.851 5 R HN 0.660 nan 8.270 nan 0.000 0.434 6 A N 1.237 124.062 122.820 0.010 0.000 1.969 6 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 6 A C 2.366 179.957 177.584 0.012 0.000 1.169 6 A CA 1.509 53.552 52.037 0.010 0.000 0.635 6 A CB -0.520 18.485 19.000 0.008 0.000 0.810 6 A HN 0.409 nan 8.150 nan 0.000 0.445 7 A N -0.133 122.694 122.820 0.012 0.000 1.898 7 A HA -0.001 4.318 4.320 -0.001 0.000 0.216 7 A C 2.130 179.723 177.584 0.016 0.000 1.181 7 A CA 1.354 53.398 52.037 0.013 0.000 0.620 7 A CB -0.569 18.438 19.000 0.011 0.000 0.819 7 A HN 0.464 nan 8.150 nan 0.000 0.442 8 L N -0.454 120.778 121.223 0.016 0.000 2.042 8 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 8 L C 2.408 179.291 176.870 0.022 0.000 1.076 8 L CA 0.918 55.770 54.840 0.019 0.000 0.749 8 L CB -0.519 41.550 42.059 0.016 0.000 0.893 8 L HN 0.301 nan 8.230 nan 0.000 0.432 9 I N -0.384 120.198 120.570 0.020 0.000 2.163 9 I HA -0.272 3.897 4.170 -0.001 0.000 0.240 9 I C 2.608 178.742 176.117 0.027 0.000 1.081 9 I CA 1.321 62.635 61.300 0.022 0.000 1.353 9 I CB -1.329 36.681 38.000 0.017 0.000 1.054 9 I HN 0.436 nan 8.210 nan 0.000 0.407 10 Q N 1.045 120.859 119.800 0.023 0.000 2.096 10 Q HA -0.304 4.036 4.340 -0.001 0.000 0.208 10 Q C 1.981 178.001 176.000 0.032 0.000 0.993 10 Q CA 2.579 58.397 55.803 0.025 0.000 0.862 10 Q CB -0.313 28.436 28.738 0.019 0.000 0.915 10 Q HN 0.558 nan 8.270 nan 0.000 0.416 11 N N -0.262 118.457 118.700 0.032 0.000 2.188 11 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 11 N C 1.993 177.539 175.510 0.060 0.000 1.018 11 N CA 0.893 53.966 53.050 0.039 0.000 0.858 11 N CB -0.207 38.300 38.487 0.033 0.000 0.989 11 N HN 0.246 nan 8.380 nan 0.000 0.426 12 L N 0.230 121.490 121.223 0.062 0.000 1.989 12 L HA -0.175 4.164 4.340 -0.001 0.000 0.211 12 L C 2.569 179.508 176.870 0.115 0.000 1.071 12 L CA 1.381 56.273 54.840 0.086 0.000 0.749 12 L CB -0.374 41.716 42.059 0.051 0.000 0.890 12 L HN 0.307 nan 8.230 nan 0.000 0.431 13 R N -0.293 120.255 120.500 0.080 0.000 2.075 13 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 13 R C 1.827 178.177 176.300 0.083 0.000 1.126 13 R CA 1.451 57.600 56.100 0.083 0.000 0.963 13 R CB -0.450 29.883 30.300 0.055 0.000 0.858 13 R HN 0.404 nan 8.270 nan 0.000 0.435 14 D N 0.353 120.789 120.400 0.059 0.000 2.218 14 D HA -0.113 4.526 4.640 -0.001 0.000 0.204 14 D C 1.961 178.276 176.300 0.025 0.000 0.976 14 D CA 1.649 55.671 54.000 0.036 0.000 0.853 14 D CB -0.084 40.729 40.800 0.022 0.000 0.939 14 D HN 0.251 nan 8.370 nan 0.000 0.481 15 S N -1.027 114.707 115.700 0.058 0.000 2.446 15 S HA -0.096 4.374 4.470 -0.001 0.000 0.225 15 S C 0.492 175.025 174.600 -0.111 0.000 1.016 15 S CA 0.150 58.352 58.200 0.004 0.000 0.943 15 S CB -0.164 63.080 63.200 0.074 0.000 0.786 15 S HN 0.114 nan 8.310 nan 0.000 0.508 16 Y N 2.761 123.063 120.300 0.004 0.000 2.426 16 Y HA 0.507 5.056 4.550 -0.001 0.000 0.325 16 Y C 0.510 176.417 175.900 0.013 0.000 0.989 16 Y CA -0.798 57.303 58.100 0.002 0.000 1.284 16 Y CB 1.366 39.827 38.460 0.002 0.000 1.104 16 Y HN 0.278 nan 8.280 nan 0.000 0.481 17 T N -2.415 112.196 114.554 0.094 0.000 2.938 17 T HA 0.233 4.583 4.350 -0.001 0.000 0.285 17 T C 1.091 175.848 174.700 0.096 0.000 1.028 17 T CA -0.747 61.403 62.100 0.082 0.000 1.005 17 T CB 1.688 70.578 68.868 0.036 0.000 1.157 17 T HN 0.479 nan 8.240 nan 0.000 0.550 18 E N 0.392 120.656 120.200 0.107 0.000 2.147 18 E HA -0.180 4.170 4.350 -0.001 0.000 0.199 18 E C 1.888 178.540 176.600 0.086 0.000 1.005 18 E CA 1.891 58.370 56.400 0.133 0.000 0.810 18 E CB -0.741 29.020 29.700 0.101 0.000 0.736 18 E HN 0.786 nan 8.360 nan 0.000 0.460 19 T N 0.346 114.919 114.554 0.033 0.000 2.788 19 T HA -0.097 4.253 4.350 -0.001 0.000 0.268 19 T C 1.999 176.704 174.700 0.008 0.000 1.044 19 T CA 1.431 63.551 62.100 0.034 0.000 1.139 19 T CB -0.143 68.725 68.868 -0.001 0.000 0.867 19 T HN 0.160 nan 8.240 nan 0.000 0.454 20 S N 1.851 117.536 115.700 -0.025 0.000 2.368 20 S HA -0.131 4.338 4.470 -0.001 0.000 0.225 20 S C 2.513 177.042 174.600 -0.118 0.000 1.030 20 S CA 1.457 59.609 58.200 -0.079 0.000 0.999 20 S CB -0.437 62.718 63.200 -0.074 0.000 0.844 20 S HN 0.743 nan 8.310 nan 0.000 0.459 21 S N 1.386 117.039 115.700 -0.078 0.000 2.395 21 S HA 0.024 4.494 4.470 -0.001 0.000 0.225 21 S C 1.632 175.980 174.600 -0.421 0.000 1.027 21 S CA 0.440 58.496 58.200 -0.240 0.000 0.965 21 S CB -0.755 62.390 63.200 -0.092 0.000 0.812 21 S HN 0.383 nan 8.310 nan 0.000 0.482 22 F N 3.423 123.168 119.950 -0.342 0.000 2.126 22 F HA 0.067 4.594 4.527 -0.001 0.000 0.299 22 F C 2.547 178.157 175.800 -0.317 0.000 1.096 22 F CA 0.631 58.433 58.000 -0.331 0.000 1.255 22 F CB -1.058 37.817 39.000 -0.207 0.000 0.997 22 F HN 0.280 nan 8.300 nan 0.000 0.479 23 A N -0.243 122.362 122.820 -0.357 0.000 1.940 23 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 23 A C 2.363 179.663 177.584 -0.474 0.000 1.176 23 A CA 1.986 53.779 52.037 -0.406 0.000 0.631 23 A CB -1.405 17.460 19.000 -0.225 0.000 0.814 23 A HN 0.268 nan 8.150 nan 0.000 0.446 24 V N 0.558 120.155 119.914 -0.528 0.000 2.287 24 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 24 V C 2.444 178.000 176.094 -0.896 0.000 1.053 24 V CA 1.873 63.719 62.300 -0.757 0.000 1.027 24 V CB -0.651 30.627 31.823 -0.909 0.000 0.646 24 V HN 0.527 nan 8.190 nan 0.000 0.447 25 I N -0.137 119.962 120.570 -0.786 0.000 2.252 25 I HA -0.200 3.969 4.170 -0.001 0.000 0.245 25 I C 2.519 178.406 176.117 -0.383 0.000 1.102 25 I CA 1.517 62.493 61.300 -0.539 0.000 1.385 25 I CB -1.219 36.511 38.000 -0.449 0.000 1.064 25 I HN 0.453 nan 8.210 nan 0.000 0.414 26 E N 0.507 120.345 120.200 -0.603 0.000 2.070 26 E HA -0.306 4.044 4.350 -0.001 0.000 0.197 26 E C 2.039 178.500 176.600 -0.232 0.000 1.004 26 E CA 1.893 58.014 56.400 -0.466 0.000 0.805 26 E CB -0.048 29.286 29.700 -0.609 0.000 0.744 26 E HN 0.378 nan 8.360 nan 0.000 0.451 27 E N -0.056 120.006 120.200 -0.231 0.000 2.150 27 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 27 E C 1.526 178.183 176.600 0.096 0.000 0.985 27 E CA 1.114 57.460 56.400 -0.089 0.000 0.814 27 E CB -0.256 29.370 29.700 -0.124 0.000 0.752 27 E HN 0.290 nan 8.360 nan 0.000 0.466 28 W N 0.620 121.838 121.300 -0.138 0.000 2.388 28 W HA 0.193 4.853 4.660 -0.001 0.000 0.294 28 W C 2.385 178.857 176.519 -0.079 0.000 1.212 28 W CA 1.056 58.341 57.345 -0.100 0.000 1.271 28 W CB -1.150 28.248 29.460 -0.103 0.000 1.126 28 W HN 0.259 nan 8.180 nan 0.000 0.535 29 A N -0.418 122.485 122.820 0.138 0.000 2.067 29 A HA 0.168 4.488 4.320 -0.001 0.000 0.219 29 A C 1.942 179.546 177.584 0.034 0.000 1.158 29 A CA 2.293 54.368 52.037 0.064 0.000 0.661 29 A CB -0.579 18.437 19.000 0.027 0.000 0.801 29 A HN 0.116 nan 8.150 nan 0.000 0.452 30 A N -1.594 121.241 122.820 0.025 0.000 2.195 30 A HA 0.510 4.830 4.320 -0.001 0.000 0.212 30 A C 2.231 179.824 177.584 0.015 0.000 2.368 30 A CA 0.918 52.960 52.037 0.008 0.000 1.424 30 A CB -1.177 17.815 19.000 -0.013 0.000 1.095 30 A HN 0.658 nan 8.150 nan 0.000 0.516 31 G N -0.480 108.328 108.800 0.014 0.000 2.440 31 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.218 31 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.218 31 G C 1.439 176.354 174.900 0.025 0.000 1.154 31 G CA 2.063 47.172 45.100 0.015 0.000 0.767 31 G HN 0.475 nan 8.290 nan 0.000 0.552 32 T N 1.290 115.875 114.554 0.053 0.000 2.708 32 T HA -0.028 4.322 4.350 -0.001 0.000 0.266 32 T C 2.435 177.122 174.700 -0.022 0.000 1.037 32 T CA 0.984 63.098 62.100 0.024 0.000 1.146 32 T CB -0.231 68.660 68.868 0.038 0.000 0.865 32 T HN 0.156 nan 8.240 nan 0.000 0.435 33 L N 0.716 121.929 121.223 -0.016 0.000 2.083 33 L HA -0.158 4.182 4.340 -0.001 0.000 0.209 33 L C 2.903 179.767 176.870 -0.010 0.000 1.083 33 L CA 1.362 56.188 54.840 -0.024 0.000 0.752 33 L CB -0.604 41.446 42.059 -0.014 0.000 0.899 33 L HN 0.324 nan 8.230 nan 0.000 0.433 34 Q N -0.411 119.388 119.800 -0.001 0.000 2.096 34 Q HA -0.280 4.060 4.340 -0.001 0.000 0.204 34 Q C 2.127 178.130 176.000 0.004 0.000 0.982 34 Q CA 1.830 57.634 55.803 0.002 0.000 0.850 34 Q CB -0.139 28.601 28.738 0.003 0.000 0.901 34 Q HN 0.307 nan 8.270 nan 0.000 0.422 35 E N 1.063 121.266 120.200 0.005 0.000 2.077 35 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 35 E C 1.663 178.275 176.600 0.019 0.000 0.989 35 E CA 1.205 57.611 56.400 0.011 0.000 0.800 35 E CB -0.219 29.486 29.700 0.009 0.000 0.746 35 E HN 0.371 nan 8.360 nan 0.000 0.452 36 I N 0.423 121.001 120.570 0.013 0.000 2.179 36 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 36 I C 2.492 178.620 176.117 0.018 0.000 1.088 36 I CA 1.616 62.934 61.300 0.029 0.000 1.357 36 I CB -0.347 37.656 38.000 0.005 0.000 1.051 36 I HN 0.214 nan 8.210 nan 0.000 0.409 37 E N 1.346 121.549 120.200 0.004 0.000 2.085 37 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 37 E C 2.206 178.807 176.600 0.003 0.000 0.994 37 E CA 1.774 58.174 56.400 -0.001 0.000 0.801 37 E CB -0.412 29.286 29.700 -0.002 0.000 0.743 37 E HN 0.434 nan 8.360 nan 0.000 0.453 38 G N 0.859 109.664 108.800 0.009 0.000 2.459 38 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.217 38 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.217 38 G C 1.651 176.560 174.900 0.015 0.000 1.183 38 G CA 1.195 46.301 45.100 0.011 0.000 0.776 38 G HN 0.332 nan 8.290 nan 0.000 0.552 39 I N 1.564 122.151 120.570 0.028 0.000 2.163 39 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 39 I C 3.314 179.428 176.117 -0.005 0.000 1.085 39 I CA 1.061 62.381 61.300 0.034 0.000 1.347 39 I CB -0.292 37.767 38.000 0.098 0.000 1.044 39 I HN 0.241 nan 8.210 nan 0.000 0.408 40 A N 0.948 123.757 122.820 -0.018 0.000 1.908 40 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 40 A C 2.326 179.890 177.584 -0.032 0.000 1.181 40 A CA 1.835 53.845 52.037 -0.045 0.000 0.627 40 A CB -0.528 18.446 19.000 -0.043 0.000 0.818 40 A HN 0.350 nan 8.150 nan 0.000 0.445 41 K N -0.367 120.024 120.400 -0.015 0.000 2.044 41 K HA -0.153 4.167 4.320 -0.001 0.000 0.210 41 K C 2.325 178.925 176.600 -0.001 0.000 1.049 41 K CA 1.369 57.652 56.287 -0.007 0.000 0.927 41 K CB -0.399 32.100 32.500 -0.001 0.000 0.713 41 K HN 0.456 nan 8.250 nan 0.000 0.443 42 A N 1.433 124.254 122.820 0.001 0.000 1.933 42 A HA -0.103 4.217 4.320 -0.001 0.000 0.218 42 A C 2.372 179.960 177.584 0.006 0.000 1.175 42 A CA 1.820 53.861 52.037 0.006 0.000 0.628 42 A CB -0.644 18.361 19.000 0.009 0.000 0.814 42 A HN 0.356 nan 8.150 nan 0.000 0.444 43 A N -0.113 122.701 122.820 -0.009 0.000 1.898 43 A HA 0.203 4.523 4.320 -0.001 0.000 0.216 43 A C 2.519 180.114 177.584 0.018 0.000 1.181 43 A CA 1.981 54.011 52.037 -0.012 0.000 0.620 43 A CB -1.063 17.900 19.000 -0.062 0.000 0.819 43 A HN 1.024 nan 8.150 nan 0.000 0.442 44 A N 0.011 122.831 122.820 -0.001 0.000 1.865 44 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 44 A C 1.908 179.527 177.584 0.059 0.000 1.191 44 A CA 1.886 53.934 52.037 0.018 0.000 0.623 44 A CB -0.708 18.287 19.000 -0.008 0.000 0.826 44 A HN 0.629 nan 8.150 nan 0.000 0.444 45 E N -0.383 119.839 120.200 0.037 0.000 2.038 45 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 45 E C 2.329 178.958 176.600 0.048 0.000 1.000 45 E CA 1.209 57.631 56.400 0.037 0.000 0.803 45 E CB -0.347 29.367 29.700 0.023 0.000 0.750 45 E HN 0.621 nan 8.360 nan 0.000 0.448 46 A N 0.683 123.533 122.820 0.050 0.000 1.933 46 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 46 A C 1.937 179.563 177.584 0.070 0.000 1.175 46 A CA 2.031 54.099 52.037 0.051 0.000 0.628 46 A CB -0.765 18.258 19.000 0.038 0.000 0.814 46 A HN 0.347 nan 8.150 nan 0.000 0.444 47 H N -0.643 118.429 119.070 0.004 0.000 2.357 47 H HA 0.015 4.570 4.556 -0.001 0.000 0.301 47 H C 2.154 177.489 175.328 0.012 0.000 1.082 47 H CA 1.827 57.879 56.048 0.006 0.000 1.342 47 H CB -0.398 29.358 29.762 -0.011 0.000 1.389 47 H HN 0.355 nan 8.280 nan 0.000 0.511 48 G N -0.295 108.552 108.800 0.079 0.000 2.432 48 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.219 48 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.219 48 G C 1.752 176.648 174.900 -0.007 0.000 1.135 48 G CA 0.996 46.114 45.100 0.031 0.000 0.767 48 G HN 0.364 nan 8.290 nan 0.000 0.550 49 V N 1.332 121.248 119.914 0.003 0.000 2.295 49 V HA -0.173 3.947 4.120 -0.001 0.000 0.246 49 V C 2.765 178.867 176.094 0.013 0.000 1.049 49 V CA 1.732 64.039 62.300 0.013 0.000 1.024 49 V CB -0.417 31.422 31.823 0.025 0.000 0.648 49 V HN 0.411 nan 8.190 nan 0.000 0.447 50 I N -0.332 120.229 120.570 -0.014 0.000 2.493 50 I HA -0.188 3.982 4.170 -0.001 0.000 0.254 50 I C 2.653 178.720 176.117 -0.083 0.000 1.160 50 I CA 1.413 62.710 61.300 -0.005 0.000 1.445 50 I CB -0.487 37.478 38.000 -0.058 0.000 1.086 50 I HN 0.192 nan 8.210 nan 0.000 0.433 51 R N 1.898 122.307 120.500 -0.152 0.000 2.075 51 R HA -0.086 4.253 4.340 -0.001 0.000 0.232 51 R C 0.444 176.715 176.300 -0.049 0.000 1.126 51 R CA 1.268 57.287 56.100 -0.136 0.000 0.963 51 R CB -0.127 30.095 30.300 -0.131 0.000 0.858 51 R HN 0.409 nan 8.270 nan 0.000 0.435 52 N N 1.209 119.899 118.700 -0.017 0.000 3.124 52 N HA 0.068 4.808 4.740 -0.001 0.000 0.284 52 N C -1.263 174.269 175.510 0.037 0.000 1.209 52 N CA 0.141 53.197 53.050 0.009 0.000 1.149 52 N CB 1.370 39.864 38.487 0.011 0.000 1.434 52 N HN -0.034 nan 8.380 nan 0.000 0.529 53 S N -0.114 115.623 115.700 0.060 0.000 2.543 53 S HA 0.384 4.854 4.470 -0.001 0.000 0.271 53 S C -0.507 174.196 174.600 0.171 0.000 1.148 53 S CA -0.608 57.678 58.200 0.143 0.000 0.914 53 S CB 1.922 65.292 63.200 0.284 0.000 1.096 53 S HN 0.256 nan 8.310 nan 0.000 0.471 54 T N 3.001 117.658 114.554 0.172 0.000 2.867 54 T HA 0.525 4.874 4.350 -0.001 0.000 0.282 54 T C -1.409 173.467 174.700 0.293 0.000 1.000 54 T CA -0.243 61.967 62.100 0.184 0.000 1.042 54 T CB 0.414 69.336 68.868 0.089 0.000 0.973 54 T HN 0.418 nan 8.240 nan 0.000 0.465 55 Y N 1.497 121.796 120.300 -0.002 0.000 2.334 55 Y HA 0.578 5.127 4.550 -0.001 0.000 0.336 55 Y C 0.775 176.674 175.900 -0.000 0.000 0.960 55 Y CA -0.946 57.154 58.100 -0.000 0.000 1.164 55 Y CB 1.239 39.700 38.460 0.002 0.000 1.155 55 Y HN 0.848 nan 8.280 nan 0.000 0.478 56 G N 2.216 111.042 108.800 0.043 0.000 2.557 56 G HA2 0.241 4.200 3.960 -0.001 0.000 0.302 56 G HA3 0.241 4.200 3.960 -0.001 0.000 0.302 56 G C 0.686 175.590 174.900 0.006 0.000 1.311 56 G CA -0.748 44.366 45.100 0.024 0.000 1.030 56 G HN 0.677 nan 8.290 nan 0.000 0.509 57 R N -0.702 119.801 120.500 0.005 0.000 2.241 57 R HA -0.059 4.281 4.340 -0.001 0.000 0.224 57 R C 2.571 178.857 176.300 -0.024 0.000 1.101 57 R CA 1.264 57.363 56.100 -0.000 0.000 0.995 57 R CB -0.316 29.985 30.300 0.001 0.000 0.870 57 R HN 0.497 nan 8.270 nan 0.000 0.463 58 A N 0.201 122.994 122.820 -0.044 0.000 2.024 58 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 58 A C 1.852 179.379 177.584 -0.095 0.000 1.164 58 A CA 1.249 53.249 52.037 -0.062 0.000 0.643 58 A CB -0.183 18.776 19.000 -0.068 0.000 0.806 58 A HN 0.302 nan 8.150 nan 0.000 0.451 59 Q N -0.828 118.889 119.800 -0.138 0.000 2.245 59 Q HA 0.221 4.561 4.340 -0.001 0.000 0.201 59 Q C 2.043 177.997 176.000 -0.077 0.000 0.955 59 Q CA 1.256 56.931 55.803 -0.212 0.000 0.870 59 Q CB -0.430 28.001 28.738 -0.512 0.000 0.945 59 Q HN 0.632 nan 8.270 nan 0.000 0.461 60 A N -0.100 122.703 122.820 -0.028 0.000 2.208 60 A HA -0.044 4.275 4.320 -0.001 0.000 0.209 60 A C 1.509 179.081 177.584 -0.021 0.000 1.161 60 A CA 0.659 52.692 52.037 -0.006 0.000 0.782 60 A CB -0.019 18.986 19.000 0.008 0.000 0.816 60 A HN 0.272 nan 8.150 nan 0.000 0.477 61 E N -0.905 119.277 120.200 -0.031 0.000 2.364 61 E HA 0.078 4.428 4.350 -0.001 0.000 0.196 61 E C 0.242 176.826 176.600 -0.027 0.000 0.990 61 E CA 0.256 56.640 56.400 -0.027 0.000 0.886 61 E CB 0.353 30.035 29.700 -0.029 0.000 0.866 61 E HN 0.111 nan 8.360 nan 0.000 0.493 62 K N 0.706 121.086 120.400 -0.033 0.000 2.443 62 K HA 0.297 4.617 4.320 -0.001 0.000 0.252 62 K C -1.260 175.331 176.600 -0.014 0.000 0.933 62 K CA -0.393 55.879 56.287 -0.025 0.000 0.792 62 K CB 2.158 34.638 32.500 -0.032 0.000 1.185 62 K HN -0.155 nan 8.250 nan 0.000 0.425 63 S N 4.241 119.943 115.700 0.003 0.000 2.489 63 S HA 0.345 4.815 4.470 -0.001 0.000 0.277 63 S C -2.292 172.344 174.600 0.061 0.000 1.230 63 S CA -1.217 57.003 58.200 0.034 0.000 1.053 63 S CB 0.528 63.746 63.200 0.031 0.000 0.955 63 S HN 0.292 nan 8.310 nan 0.000 0.488 64 P HA 0.159 nan 4.420 nan 0.000 0.275 64 P C 0.268 177.611 177.300 0.070 0.000 1.276 64 P CA -0.057 63.090 63.100 0.078 0.000 0.782 64 P CB 0.649 32.412 31.700 0.104 0.000 0.851 65 E N 2.181 122.405 120.200 0.041 0.000 2.204 65 E HA -0.216 4.133 4.350 -0.001 0.000 0.195 65 E C 1.709 178.320 176.600 0.019 0.000 0.990 65 E CA 0.799 57.217 56.400 0.031 0.000 0.821 65 E CB 0.202 29.915 29.700 0.021 0.000 0.750 65 E HN 0.525 nan 8.360 nan 0.000 0.477 66 Q N 0.235 120.045 119.800 0.017 0.000 2.079 66 Q HA -0.167 4.173 4.340 -0.001 0.000 0.200 66 Q C 2.241 178.235 176.000 -0.009 0.000 0.974 66 Q CA 1.034 56.842 55.803 0.009 0.000 0.840 66 Q CB 0.083 28.830 28.738 0.014 0.000 0.898 66 Q HN 0.323 nan 8.270 nan 0.000 0.430 67 L N 0.284 121.493 121.223 -0.024 0.000 2.044 67 L HA -0.176 4.164 4.340 -0.001 0.000 0.205 67 L C 2.495 179.267 176.870 -0.164 0.000 1.075 67 L CA 0.787 55.561 54.840 -0.110 0.000 0.747 67 L CB -0.760 41.202 42.059 -0.163 0.000 0.903 67 L HN 0.266 nan 8.230 nan 0.000 0.435 68 L N 0.333 121.500 121.223 -0.093 0.000 2.043 68 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 68 L C 2.719 179.577 176.870 -0.021 0.000 1.075 68 L CA 1.567 56.382 54.840 -0.042 0.000 0.752 68 L CB -1.413 40.674 42.059 0.047 0.000 0.891 68 L HN 0.322 nan 8.230 nan 0.000 0.432 69 G N -0.363 108.432 108.800 -0.008 0.000 2.408 69 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.217 69 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.217 69 G C 1.620 176.526 174.900 0.010 0.000 1.150 69 G CA 0.729 45.833 45.100 0.006 0.000 0.776 69 G HN 0.169 nan 8.290 nan 0.000 0.542 70 V N 0.941 120.852 119.914 -0.005 0.000 2.287 70 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 70 V C 2.930 179.047 176.094 0.038 0.000 1.053 70 V CA 1.639 63.944 62.300 0.008 0.000 1.027 70 V CB -0.403 31.412 31.823 -0.014 0.000 0.646 70 V HN 0.348 nan 8.190 nan 0.000 0.447 71 L N -0.618 120.610 121.223 0.007 0.000 2.093 71 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 71 L C 2.609 179.535 176.870 0.093 0.000 1.085 71 L CA 1.428 56.303 54.840 0.059 0.000 0.755 71 L CB -0.561 41.483 42.059 -0.026 0.000 0.904 71 L HN 0.335 nan 8.230 nan 0.000 0.435 72 Q N 0.566 120.398 119.800 0.053 0.000 2.084 72 Q HA -0.226 4.113 4.340 -0.001 0.000 0.202 72 Q C 2.258 178.291 176.000 0.055 0.000 0.978 72 Q CA 1.684 57.517 55.803 0.050 0.000 0.844 72 Q CB -0.169 28.591 28.738 0.037 0.000 0.898 72 Q HN 0.254 nan 8.270 nan 0.000 0.426 73 R N -1.389 119.150 120.500 0.064 0.000 2.075 73 R HA -0.178 4.162 4.340 -0.001 0.000 0.232 73 R C 2.119 178.473 176.300 0.089 0.000 1.126 73 R CA 1.378 57.517 56.100 0.065 0.000 0.963 73 R CB -0.482 29.855 30.300 0.062 0.000 0.858 73 R HN 0.383 nan 8.270 nan 0.000 0.435 74 Y N 1.546 121.845 120.300 -0.003 0.000 2.128 74 Y HA -0.283 4.266 4.550 -0.001 0.000 0.284 74 Y C 2.375 178.272 175.900 -0.005 0.000 1.154 74 Y CA 2.123 60.219 58.100 -0.007 0.000 1.149 74 Y CB -0.440 38.015 38.460 -0.008 0.000 0.976 74 Y HN 0.180 nan 8.280 nan 0.000 0.505 75 Q N -0.159 119.597 119.800 -0.073 0.000 2.096 75 Q HA -0.221 4.119 4.340 -0.001 0.000 0.204 75 Q C 1.655 177.600 176.000 -0.093 0.000 0.982 75 Q CA 1.959 57.679 55.803 -0.138 0.000 0.850 75 Q CB -0.149 28.567 28.738 -0.037 0.000 0.901 75 Q HN 0.494 nan 8.270 nan 0.000 0.422 76 D N 0.579 120.968 120.400 -0.019 0.000 2.123 76 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 76 D C 1.935 178.229 176.300 -0.009 0.000 0.992 76 D CA 0.943 54.966 54.000 0.038 0.000 0.833 76 D CB -0.262 40.559 40.800 0.036 0.000 0.954 76 D HN 0.273 nan 8.370 nan 0.000 0.455 77 L N 0.253 121.427 121.223 -0.081 0.000 2.056 77 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 77 L C 2.286 179.064 176.870 -0.153 0.000 1.078 77 L CA 1.441 56.217 54.840 -0.107 0.000 0.749 77 L CB -0.236 41.763 42.059 -0.099 0.000 0.901 77 L HN 0.020 nan 8.230 nan 0.000 0.433 78 C N -0.549 118.584 119.300 -0.278 0.000 2.432 78 C HA -0.227 4.233 4.460 -0.001 0.000 0.277 78 C C 2.671 177.643 174.990 -0.029 0.000 1.249 78 C CA 1.218 60.085 59.018 -0.252 0.000 1.725 78 C CB -1.421 26.066 27.740 -0.421 0.000 2.028 78 C HN 0.714 nan 8.230 nan 0.000 0.477 79 H N 0.884 119.879 119.070 -0.124 0.000 2.289 79 H HA -0.163 4.393 4.556 -0.000 0.000 0.296 79 H C 1.927 177.285 175.328 0.050 0.000 1.091 79 H CA 1.847 57.868 56.048 -0.045 0.000 1.274 79 H CB -0.110 29.619 29.762 -0.055 0.000 1.364 79 H HN 0.411 nan 8.280 nan 0.000 0.490 80 N N 0.326 118.983 118.700 -0.073 0.000 2.166 80 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 80 N C 2.134 177.690 175.510 0.076 0.000 1.019 80 N CA 1.146 54.140 53.050 -0.094 0.000 0.856 80 N CB -0.390 38.051 38.487 -0.077 0.000 0.993 80 N HN 0.205 nan 8.380 nan 0.000 0.426 81 V N 0.526 120.492 119.914 0.086 0.000 2.358 81 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 81 V C 1.997 178.229 176.094 0.230 0.000 1.047 81 V CA 1.276 63.662 62.300 0.142 0.000 1.035 81 V CB -0.765 30.994 31.823 -0.106 0.000 0.658 81 V HN 0.275 nan 8.190 nan 0.000 0.452 82 Y N 0.353 120.694 120.300 0.068 0.000 2.114 82 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 82 Y C 2.580 178.552 175.900 0.120 0.000 1.165 82 Y CA 2.289 60.443 58.100 0.091 0.000 1.148 82 Y CB -0.400 38.103 38.460 0.072 0.000 0.972 82 Y HN 0.260 nan 8.280 nan 0.000 0.504 83 C N 0.226 119.714 119.300 0.313 0.000 2.457 83 C HA -0.147 4.312 4.460 -0.001 0.000 0.278 83 C C 2.547 177.587 174.990 0.084 0.000 1.309 83 C CA 1.140 60.277 59.018 0.197 0.000 1.735 83 C CB -1.104 26.726 27.740 0.151 0.000 1.992 83 C HN 0.625 nan 8.230 nan 0.000 0.493 84 Q N 1.024 120.887 119.800 0.106 0.000 2.084 84 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 84 Q C 2.479 178.474 176.000 -0.008 0.000 0.978 84 Q CA 1.826 57.650 55.803 0.035 0.000 0.844 84 Q CB -0.329 28.488 28.738 0.132 0.000 0.898 84 Q HN 0.736 nan 8.270 nan 0.000 0.426 85 A N 1.018 123.941 122.820 0.171 0.000 1.933 85 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 85 A C 1.893 179.448 177.584 -0.047 0.000 1.175 85 A CA 1.219 53.331 52.037 0.124 0.000 0.628 85 A CB -0.250 18.837 19.000 0.146 0.000 0.814 85 A HN 0.175 nan 8.150 nan 0.000 0.444 86 E N -0.306 119.825 120.200 -0.115 0.000 2.150 86 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 86 E C 2.088 178.654 176.600 -0.057 0.000 0.985 86 E CA 1.508 57.836 56.400 -0.121 0.000 0.814 86 E CB -0.775 28.854 29.700 -0.119 0.000 0.752 86 E HN 0.585 nan 8.360 nan 0.000 0.466 87 T N 1.641 116.188 114.554 -0.013 0.000 2.674 87 T HA -0.100 4.250 4.350 -0.001 0.000 0.265 87 T C 2.103 176.813 174.700 0.015 0.000 1.039 87 T CA 1.139 63.276 62.100 0.062 0.000 1.150 87 T CB -0.225 68.657 68.868 0.025 0.000 0.864 87 T HN 0.135 nan 8.240 nan 0.000 0.427 88 I N 0.767 121.292 120.570 -0.075 0.000 2.226 88 I HA -0.175 3.994 4.170 -0.001 0.000 0.245 88 I C 2.797 178.918 176.117 0.007 0.000 1.100 88 I CA 1.272 62.539 61.300 -0.055 0.000 1.374 88 I CB -0.482 37.439 38.000 -0.132 0.000 1.057 88 I HN 0.153 nan 8.210 nan 0.000 0.413 89 R N 0.918 121.407 120.500 -0.018 0.000 2.083 89 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 89 R C 2.265 178.540 176.300 -0.042 0.000 1.137 89 R CA 2.194 58.284 56.100 -0.017 0.000 0.951 89 R CB -0.409 29.867 30.300 -0.040 0.000 0.851 89 R HN 0.244 nan 8.270 nan 0.000 0.434 90 T N 0.704 115.196 114.554 -0.104 0.000 2.684 90 T HA -0.113 4.237 4.350 -0.001 0.000 0.267 90 T C 1.852 176.484 174.700 -0.113 0.000 1.036 90 T CA 1.581 63.555 62.100 -0.211 0.000 1.148 90 T CB -0.190 68.343 68.868 -0.559 0.000 0.863 90 T HN 0.070 nan 8.240 nan 0.000 0.436 91 V N 1.141 121.056 119.914 0.002 0.000 2.392 91 V HA -0.162 3.958 4.120 -0.001 0.000 0.249 91 V C 2.287 178.421 176.094 0.067 0.000 1.059 91 V CA 1.575 63.928 62.300 0.088 0.000 1.051 91 V CB -0.585 31.329 31.823 0.150 0.000 0.658 91 V HN 0.488 nan 8.190 nan 0.000 0.455 92 I N 0.185 120.788 120.570 0.055 0.000 2.277 92 I HA -0.101 4.069 4.170 -0.001 0.000 0.243 92 I C 2.627 178.746 176.117 0.004 0.000 1.094 92 I CA 1.291 62.616 61.300 0.041 0.000 1.393 92 I CB -0.620 37.409 38.000 0.048 0.000 1.078 92 I HN 0.224 nan 8.210 nan 0.000 0.417 93 A N 1.415 124.231 122.820 -0.006 0.000 1.972 93 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 93 A C 2.223 179.798 177.584 -0.015 0.000 1.169 93 A CA 1.579 53.609 52.037 -0.012 0.000 0.635 93 A CB -0.929 18.061 19.000 -0.017 0.000 0.810 93 A HN 0.628 nan 8.150 nan 0.000 0.446 94 I N -4.440 116.118 120.570 -0.021 0.000 3.684 94 I HA 0.154 4.324 4.170 -0.001 0.000 0.304 94 I C 1.171 177.291 176.117 0.004 0.000 1.278 94 I CA 0.428 61.721 61.300 -0.011 0.000 1.272 94 I CB -0.054 37.936 38.000 -0.017 0.000 1.029 94 I HN 0.092 nan 8.210 nan 0.000 0.458 95 R N 0.894 121.396 120.500 0.002 0.000 2.543 95 R HA 0.463 4.802 4.340 -0.001 0.000 0.323 95 R C 0.046 176.332 176.300 -0.023 0.000 1.002 95 R CA -0.359 55.741 56.100 -0.001 0.000 1.106 95 R CB 0.552 30.859 30.300 0.011 0.000 1.280 95 R HN 0.299 nan 8.270 nan 0.000 0.549 96 I N 4.319 124.872 120.570 -0.028 0.000 2.505 96 I HA 0.052 4.222 4.170 -0.001 0.000 0.287 96 I C -1.564 174.541 176.117 -0.019 0.000 1.104 96 I CA -1.475 59.798 61.300 -0.045 0.000 1.387 96 I CB 0.382 38.362 38.000 -0.035 0.000 1.404 96 I HN -0.094 nan 8.210 nan 0.000 0.528 97 P HA 0.090 nan 4.420 nan 0.000 0.277 97 P C -0.366 176.938 177.300 0.006 0.000 1.271 97 P CA -0.651 62.440 63.100 -0.016 0.000 0.795 97 P CB 0.479 32.159 31.700 -0.033 0.000 1.101 98 E N 0.014 120.223 120.200 0.015 0.000 2.760 98 E HA -0.209 4.141 4.350 -0.001 0.000 0.268 98 E C -0.314 176.318 176.600 0.053 0.000 0.935 98 E CA 0.313 56.738 56.400 0.041 0.000 0.960 98 E CB -0.031 29.686 29.700 0.028 0.000 0.931 98 E HN 0.422 nan 8.360 nan 0.000 0.483 99 H N 3.794 122.871 119.070 0.012 0.000 2.975 99 H HA 0.180 4.736 4.556 -0.001 0.000 0.303 99 H C -0.633 174.702 175.328 0.013 0.000 1.023 99 H CA 0.565 56.624 56.048 0.018 0.000 1.473 99 H CB 0.427 30.203 29.762 0.022 0.000 1.498 99 H HN 0.341 nan 8.280 nan 0.000 0.549 100 K N 3.101 123.353 120.400 -0.246 0.000 2.509 100 K HA 0.163 4.483 4.320 -0.001 0.000 0.266 100 K C -0.206 176.295 176.600 -0.165 0.000 0.987 100 K CA -0.949 55.278 56.287 -0.099 0.000 0.868 100 K CB 1.688 34.151 32.500 -0.060 0.000 1.421 100 K HN 0.551 nan 8.250 nan 0.000 0.444 101 E N 1.724 121.896 120.200 -0.047 0.000 2.419 101 E HA 0.026 4.376 4.350 -0.001 0.000 0.190 101 E C -0.401 176.178 176.600 -0.034 0.000 1.040 101 E CA 0.298 56.679 56.400 -0.031 0.000 0.900 101 E CB 0.356 30.066 29.700 0.016 0.000 1.054 101 E HN 0.604 nan 8.360 nan 0.000 0.462 102 E N -0.754 119.419 120.200 -0.046 0.000 2.454 102 E HA 0.266 4.616 4.350 -0.001 0.000 0.279 102 E C -0.835 175.738 176.600 -0.045 0.000 1.029 102 E CA -0.698 55.681 56.400 -0.035 0.000 0.831 102 E CB 0.871 30.557 29.700 -0.023 0.000 1.405 102 E HN -0.214 nan 8.360 nan 0.000 0.463 103 D N -0.069 120.309 120.400 -0.038 0.000 2.723 103 D HA -0.146 4.494 4.640 -0.001 0.000 0.236 103 D C -0.562 175.707 176.300 -0.051 0.000 1.138 103 D CA 0.747 54.723 54.000 -0.041 0.000 0.676 103 D CB -1.352 39.424 40.800 -0.040 0.000 1.069 103 D HN 0.504 nan 8.370 nan 0.000 0.430 104 N N -0.277 118.394 118.700 -0.048 0.000 2.238 104 N HA 0.191 4.930 4.740 -0.001 0.000 0.222 104 N C 1.723 177.209 175.510 -0.040 0.000 1.133 104 N CA -0.172 52.847 53.050 -0.051 0.000 0.854 104 N CB 0.173 38.630 38.487 -0.050 0.000 1.041 104 N HN 0.408 nan 8.380 nan 0.000 0.510 105 L N -0.650 120.548 121.223 -0.041 0.000 2.072 105 L HA 0.044 4.383 4.340 -0.001 0.000 0.205 105 L C 2.386 179.224 176.870 -0.052 0.000 1.079 105 L CA 1.310 56.126 54.840 -0.039 0.000 0.752 105 L CB -0.599 41.437 42.059 -0.039 0.000 0.906 105 L HN 0.159 nan 8.230 nan 0.000 0.436 106 G N -0.125 108.635 108.800 -0.067 0.000 2.402 106 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.216 106 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.216 106 G C 1.600 176.444 174.900 -0.094 0.000 1.162 106 G CA 0.823 45.873 45.100 -0.083 0.000 0.777 106 G HN 0.170 nan 8.290 nan 0.000 0.539 107 V N 1.575 121.430 119.914 -0.099 0.000 2.332 107 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 107 V C 3.292 179.304 176.094 -0.136 0.000 1.055 107 V CA 2.016 64.226 62.300 -0.150 0.000 1.038 107 V CB -0.842 30.909 31.823 -0.120 0.000 0.651 107 V HN 0.469 nan 8.190 nan 0.000 0.450 108 A N -0.222 122.580 122.820 -0.031 0.000 1.969 108 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 108 A C 2.361 179.954 177.584 0.015 0.000 1.169 108 A CA 1.734 53.794 52.037 0.039 0.000 0.635 108 A CB -0.539 18.483 19.000 0.036 0.000 0.810 108 A HN 0.358 nan 8.150 nan 0.000 0.445 109 V N 0.034 119.931 119.914 -0.029 0.000 2.343 109 V HA -0.345 3.775 4.120 -0.001 0.000 0.247 109 V C 2.602 178.675 176.094 -0.035 0.000 1.051 109 V CA 2.276 64.557 62.300 -0.031 0.000 1.036 109 V CB -1.065 30.722 31.823 -0.059 0.000 0.654 109 V HN 0.636 nan 8.190 nan 0.000 0.451 110 Q N -0.963 118.782 119.800 -0.092 0.000 2.061 110 Q HA -0.216 4.124 4.340 -0.001 0.000 0.204 110 Q C 2.358 178.306 176.000 -0.086 0.000 0.984 110 Q CA 1.741 57.473 55.803 -0.118 0.000 0.846 110 Q CB -0.280 28.331 28.738 -0.211 0.000 0.902 110 Q HN 0.698 nan 8.270 nan 0.000 0.421 111 H N -0.237 118.839 119.070 0.010 0.000 2.387 111 H HA -0.031 4.525 4.556 -0.001 0.000 0.299 111 H C 1.961 177.302 175.328 0.022 0.000 1.090 111 H CA 1.418 57.475 56.048 0.016 0.000 1.332 111 H CB -0.164 29.605 29.762 0.011 0.000 1.386 111 H HN 0.328 nan 8.280 nan 0.000 0.516 112 A N 0.425 123.322 122.820 0.128 0.000 1.968 112 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 112 A C 2.748 180.380 177.584 0.080 0.000 1.169 112 A CA 1.133 53.222 52.037 0.088 0.000 0.638 112 A CB -0.504 18.532 19.000 0.060 0.000 0.812 112 A HN 0.213 nan 8.150 nan 0.000 0.446 113 V N -0.070 119.889 119.914 0.075 0.000 2.453 113 V HA -0.165 3.955 4.120 -0.001 0.000 0.247 113 V C 2.450 178.603 176.094 0.098 0.000 1.048 113 V CA 1.507 63.862 62.300 0.092 0.000 1.049 113 V CB -0.656 31.227 31.823 0.100 0.000 0.672 113 V HN 0.541 nan 8.190 nan 0.000 0.457 114 L N -0.202 121.077 121.223 0.094 0.000 2.141 114 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 114 L C 2.588 179.508 176.870 0.085 0.000 1.094 114 L CA 1.543 56.438 54.840 0.092 0.000 0.763 114 L CB -0.456 41.669 42.059 0.111 0.000 0.908 114 L HN 0.291 nan 8.230 nan 0.000 0.437 115 K N 0.568 121.021 120.400 0.088 0.000 2.057 115 K HA -0.190 4.130 4.320 -0.001 0.000 0.206 115 K C 2.167 178.803 176.600 0.059 0.000 1.050 115 K CA 1.296 57.624 56.287 0.068 0.000 0.935 115 K CB -0.021 32.518 32.500 0.064 0.000 0.715 115 K HN 0.235 nan 8.250 nan 0.000 0.439 116 I N 1.399 122.008 120.570 0.066 0.000 2.315 116 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 116 I C 1.783 177.937 176.117 0.061 0.000 1.117 116 I CA 0.862 62.198 61.300 0.061 0.000 1.404 116 I CB 0.011 38.052 38.000 0.069 0.000 1.071 116 I HN 0.197 nan 8.210 nan 0.000 0.419 117 I N 0.686 121.303 120.570 0.078 0.000 2.286 117 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 117 I C 2.075 178.214 176.117 0.037 0.000 1.115 117 I CA 1.422 62.765 61.300 0.072 0.000 1.392 117 I CB -1.605 36.442 38.000 0.079 0.000 1.065 117 I HN 0.261 nan 8.210 nan 0.000 0.418 118 D N 0.932 121.355 120.400 0.039 0.000 2.104 118 D HA -0.236 4.404 4.640 -0.001 0.000 0.194 118 D C 2.065 178.387 176.300 0.037 0.000 0.994 118 D CA 1.528 55.548 54.000 0.034 0.000 0.830 118 D CB -0.245 40.580 40.800 0.041 0.000 0.959 118 D HN 0.512 nan 8.370 nan 0.000 0.452 119 E N 0.323 120.545 120.200 0.036 0.000 2.058 119 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 119 E C 2.163 178.774 176.600 0.017 0.000 0.997 119 E CA 0.867 57.286 56.400 0.032 0.000 0.801 119 E CB -0.262 29.456 29.700 0.029 0.000 0.746 119 E HN 0.160 nan 8.360 nan 0.000 0.450 120 L N 1.167 122.390 121.223 0.000 0.000 2.012 120 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 120 L C 2.024 178.894 176.870 -0.000 0.000 1.073 120 L CA 2.147 56.968 54.840 -0.033 0.000 0.748 120 L CB -0.393 41.637 42.059 -0.049 0.000 0.891 120 L HN 0.191 nan 8.230 nan 0.000 0.431 121 E N -0.629 119.585 120.200 0.024 0.000 2.046 121 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 121 E C 2.096 178.783 176.600 0.145 0.000 0.982 121 E CA 1.275 57.723 56.400 0.080 0.000 0.800 121 E CB -0.007 29.674 29.700 -0.031 0.000 0.756 121 E HN 0.450 nan 8.360 nan 0.000 0.449 122 I N 1.025 121.657 120.570 0.102 0.000 2.385 122 I HA -0.119 4.051 4.170 -0.001 0.000 0.244 122 I C 2.046 178.213 176.117 0.084 0.000 1.089 122 I CA 1.056 62.419 61.300 0.105 0.000 1.410 122 I CB -0.892 37.160 38.000 0.087 0.000 1.117 122 I HN -0.032 nan 8.210 nan 0.000 0.429 123 K N 0.899 121.340 120.400 0.068 0.000 2.017 123 K HA 0.042 4.362 4.320 -0.001 0.000 0.207 123 K C 2.086 178.731 176.600 0.075 0.000 1.035 123 K CA 1.569 57.898 56.287 0.071 0.000 0.947 123 K CB -1.150 31.393 32.500 0.073 0.000 0.749 123 K HN 0.222 nan 8.250 nan 0.000 0.443 124 T N 2.802 117.383 114.554 0.044 0.000 2.720 124 T HA -0.073 4.276 4.350 -0.001 0.000 0.268 124 T C 1.916 176.641 174.700 0.042 0.000 1.037 124 T CA 1.159 63.271 62.100 0.020 0.000 1.144 124 T CB -0.155 68.638 68.868 -0.125 0.000 0.864 124 T HN 0.074 nan 8.240 nan 0.000 0.444 125 L N 0.473 121.713 121.223 0.029 0.000 2.592 125 L HA 0.294 4.633 4.340 -0.001 0.000 0.227 125 L C 1.690 178.558 176.870 -0.003 0.000 1.127 125 L CA -0.054 54.792 54.840 0.010 0.000 0.884 125 L CB -0.614 41.462 42.059 0.028 0.000 1.065 125 L HN 0.444 nan 8.230 nan 0.000 0.457 126 G N 1.260 110.084 108.800 0.041 0.000 2.421 126 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.300 126 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.300 126 G C 1.078 175.990 174.900 0.021 0.000 0.974 126 G CA 0.750 45.878 45.100 0.047 0.000 1.062 126 G HN 0.554 nan 8.290 nan 0.000 0.514 127 S N -0.993 114.738 115.700 0.051 0.000 2.446 127 S HA 0.320 4.789 4.470 -0.001 0.000 0.225 127 S C 1.691 176.394 174.600 0.171 0.000 1.016 127 S CA 0.895 59.111 58.200 0.026 0.000 0.943 127 S CB 0.199 63.443 63.200 0.073 0.000 0.786 127 S HN 1.561 nan 8.310 nan 0.000 0.508 128 G N 1.658 110.558 108.800 0.166 0.000 2.594 128 G HA2 0.342 4.301 3.960 -0.001 0.000 0.243 128 G HA3 0.342 4.301 3.960 -0.001 0.000 0.243 128 G C 0.500 175.496 174.900 0.160 0.000 1.229 128 G CA -0.014 45.175 45.100 0.149 0.000 0.843 128 G HN 0.618 nan 8.290 nan 0.000 0.578 129 E N -0.567 119.685 120.200 0.087 0.000 2.385 129 E HA 0.136 4.486 4.350 -0.001 0.000 0.194 129 E C 0.402 177.025 176.600 0.038 0.000 1.013 129 E CA 0.443 56.862 56.400 0.031 0.000 0.866 129 E CB 0.281 29.959 29.700 -0.036 0.000 0.832 129 E HN 0.277 nan 8.360 nan 0.000 0.500 130 K N 1.498 121.928 120.400 0.050 0.000 2.578 130 K HA 0.225 4.545 4.320 -0.001 0.000 0.250 130 K C -1.188 175.445 176.600 0.055 0.000 0.955 130 K CA -0.453 55.861 56.287 0.046 0.000 0.825 130 K CB 2.132 34.650 32.500 0.030 0.000 1.151 130 K HN 0.148 nan 8.250 nan 0.000 0.432 131 S N 1.004 116.739 115.700 0.058 0.000 2.576 131 S HA 0.411 4.880 4.470 -0.001 0.000 0.276 131 S C 0.763 175.389 174.600 0.043 0.000 1.339 131 S CA -0.648 57.586 58.200 0.056 0.000 1.039 131 S CB 1.250 64.484 63.200 0.057 0.000 0.902 131 S HN 0.648 nan 8.310 nan 0.000 0.516 132 G N 0.757 109.581 108.800 0.041 0.000 2.504 132 G HA2 0.321 4.281 3.960 -0.001 0.000 0.257 132 G HA3 0.321 4.281 3.960 -0.001 0.000 0.257 132 G C 1.092 176.009 174.900 0.028 0.000 1.451 132 G CA -0.174 44.945 45.100 0.033 0.000 1.059 132 G HN 1.138 nan 8.290 nan 0.000 0.550 133 S N -1.697 114.017 115.700 0.023 0.000 2.507 133 S HA 0.054 4.524 4.470 -0.001 0.000 0.235 133 S C 1.728 176.340 174.600 0.019 0.000 0.988 133 S CA 0.975 59.186 58.200 0.019 0.000 0.944 133 S CB -0.019 63.190 63.200 0.016 0.000 0.762 133 S HN 0.908 nan 8.310 nan 0.000 0.526 134 G N 0.598 109.412 108.800 0.023 0.000 3.702 134 G HA2 0.525 4.485 3.960 -0.001 0.000 0.288 134 G HA3 0.525 4.485 3.960 -0.001 0.000 0.288 134 G C 0.863 175.779 174.900 0.025 0.000 1.193 134 G CA -0.089 45.025 45.100 0.022 0.000 0.952 134 G HN 0.806 nan 8.290 nan 0.000 0.544 135 G N 0.429 109.244 108.800 0.025 0.000 2.596 135 G HA2 0.136 4.096 3.960 -0.001 0.000 0.334 135 G HA3 0.136 4.096 3.960 -0.001 0.000 0.334 135 G C 0.484 175.406 174.900 0.036 0.000 1.351 135 G CA 0.407 45.523 45.100 0.028 0.000 0.965 135 G HN 1.575 nan 8.290 nan 0.000 0.533 136 A N -0.076 122.764 122.820 0.035 0.000 2.360 136 A HA 0.749 5.069 4.320 -0.001 0.000 0.309 136 A C -0.867 176.736 177.584 0.031 0.000 1.311 136 A CA -0.159 51.903 52.037 0.043 0.000 0.805 136 A CB 1.578 20.609 19.000 0.051 0.000 1.144 136 A HN 0.444 nan 8.150 nan 0.000 0.486 137 P HA -0.007 nan 4.420 nan 0.000 0.222 137 P C 0.843 178.146 177.300 0.006 0.000 1.153 137 P CA 0.972 64.085 63.100 0.021 0.000 0.798 137 P CB 0.182 31.913 31.700 0.051 0.000 0.796 138 T N 0.274 114.864 114.554 0.060 0.000 2.907 138 T HA 0.170 4.519 4.350 -0.001 0.000 0.298 138 T C -1.595 173.115 174.700 0.017 0.000 1.017 138 T CA -1.696 60.456 62.100 0.086 0.000 1.118 138 T CB 0.384 69.353 68.868 0.168 0.000 0.948 138 T HN -0.125 nan 8.240 nan 0.000 0.531 139 P HA 0.191 nan 4.420 nan 0.000 0.218 139 P C 0.078 177.342 177.300 -0.060 0.000 1.148 139 P CA 0.846 63.903 63.100 -0.071 0.000 0.822 139 P CB 0.209 31.845 31.700 -0.107 0.000 0.784 140 I N -2.566 118.006 120.570 0.003 0.000 2.787 140 I HA 0.472 4.641 4.170 -0.001 0.000 0.294 140 I C 0.023 176.228 176.117 0.146 0.000 1.365 140 I CA -0.978 60.357 61.300 0.057 0.000 1.029 140 I CB 2.081 40.094 38.000 0.021 0.000 1.313 140 I HN -0.123 nan 8.210 nan 0.000 0.431 141 G N 3.601 112.478 108.800 0.128 0.000 2.736 141 G HA2 0.311 4.271 3.960 -0.001 0.000 0.229 141 G HA3 0.311 4.271 3.960 -0.001 0.000 0.229 141 G C 0.327 175.203 174.900 -0.041 0.000 1.380 141 G CA -0.451 44.685 45.100 0.060 0.000 1.040 141 G HN 0.614 nan 8.290 nan 0.000 0.568 142 M N -1.013 118.396 119.600 -0.317 0.000 2.229 142 M HA 0.114 4.593 4.480 -0.001 0.000 0.264 142 M C 0.646 176.555 176.300 -0.652 0.000 1.063 142 M CA 1.380 56.297 55.300 -0.640 0.000 1.114 142 M CB -0.202 31.745 32.600 -1.088 0.000 1.387 142 M HN 0.441 nan 8.290 nan 0.000 0.420 143 Y N -0.834 119.495 120.300 0.048 0.000 2.839 143 Y HA 0.558 5.107 4.550 -0.000 0.000 0.361 143 Y C 1.441 177.410 175.900 0.115 0.000 1.008 143 Y CA -0.321 57.812 58.100 0.054 0.000 1.534 143 Y CB -0.917 37.561 38.460 0.029 0.000 1.395 143 Y HN 0.202 nan 8.280 nan 0.000 0.534 144 A N 0.307 123.250 122.820 0.204 0.000 1.872 144 A HA -0.129 4.191 4.320 -0.001 0.000 0.214 144 A C 2.058 179.795 177.584 0.255 0.000 1.187 144 A CA 1.093 53.310 52.037 0.302 0.000 0.614 144 A CB -0.518 18.678 19.000 0.327 0.000 0.826 144 A HN 0.505 nan 8.150 nan 0.000 0.442 145 L N 0.292 121.619 121.223 0.173 0.000 2.010 145 L HA -0.244 4.096 4.340 -0.001 0.000 0.219 145 L C 2.485 179.432 176.870 0.128 0.000 1.077 145 L CA 2.624 57.543 54.840 0.131 0.000 0.773 145 L CB -0.849 41.273 42.059 0.104 0.000 0.892 145 L HN 0.546 nan 8.230 nan 0.000 0.436 146 R N -0.794 119.783 120.500 0.129 0.000 2.092 146 R HA -0.142 4.197 4.340 -0.001 0.000 0.231 146 R C 2.133 178.472 176.300 0.065 0.000 1.119 146 R CA 1.453 57.604 56.100 0.086 0.000 0.970 146 R CB -0.117 30.238 30.300 0.092 0.000 0.864 146 R HN 0.540 nan 8.270 nan 0.000 0.440 147 E N -0.535 119.744 120.200 0.131 0.000 2.051 147 E HA -0.264 4.086 4.350 -0.001 0.000 0.192 147 E C 1.723 178.304 176.600 -0.032 0.000 0.991 147 E CA 1.584 58.080 56.400 0.159 0.000 0.799 147 E CB -0.333 29.588 29.700 0.368 0.000 0.748 147 E HN 0.363 nan 8.360 nan 0.000 0.449 148 Y N 1.671 121.671 120.300 -0.499 0.000 2.053 148 Y HA -0.258 4.292 4.550 -0.000 0.000 0.277 148 Y C 2.006 177.640 175.900 -0.444 0.000 1.159 148 Y CA 1.648 59.121 58.100 -1.046 0.000 1.125 148 Y CB -0.425 37.438 38.460 -0.995 0.000 0.969 148 Y HN -0.061 nan 8.280 nan 0.000 0.492 149 L N -0.885 120.125 121.223 -0.354 0.000 2.083 149 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 149 L C 2.828 179.548 176.870 -0.250 0.000 1.083 149 L CA 1.613 56.256 54.840 -0.329 0.000 0.752 149 L CB -0.841 41.158 42.059 -0.100 0.000 0.899 149 L HN 0.255 nan 8.230 nan 0.000 0.433 150 S N -0.394 115.211 115.700 -0.157 0.000 2.368 150 S HA -0.125 4.345 4.470 -0.001 0.000 0.224 150 S C 2.147 176.684 174.600 -0.104 0.000 1.029 150 S CA 1.140 59.284 58.200 -0.094 0.000 0.988 150 S CB -0.058 63.122 63.200 -0.034 0.000 0.838 150 S HN 0.425 nan 8.310 nan 0.000 0.462 151 A N 1.590 124.337 122.820 -0.121 0.000 1.902 151 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 151 A C 2.227 179.724 177.584 -0.146 0.000 1.181 151 A CA 1.502 53.491 52.037 -0.079 0.000 0.623 151 A CB -0.687 18.327 19.000 0.023 0.000 0.818 151 A HN 0.572 nan 8.150 nan 0.000 0.443 152 R N 0.036 120.347 120.500 -0.315 0.000 2.115 152 R HA -0.116 4.224 4.340 -0.001 0.000 0.230 152 R C 2.442 178.636 176.300 -0.177 0.000 1.111 152 R CA 1.734 57.651 56.100 -0.304 0.000 0.976 152 R CB -0.169 29.791 30.300 -0.567 0.000 0.870 152 R HN 0.686 nan 8.270 nan 0.000 0.445 153 S N -1.343 114.258 115.700 -0.165 0.000 2.446 153 S HA -0.031 4.438 4.470 -0.001 0.000 0.225 153 S C 1.729 176.289 174.600 -0.066 0.000 1.016 153 S CA 1.103 59.241 58.200 -0.104 0.000 0.943 153 S CB 0.100 63.242 63.200 -0.096 0.000 0.786 153 S HN 0.205 nan 8.310 nan 0.000 0.508 154 T N 2.367 116.885 114.554 -0.060 0.000 2.746 154 T HA -0.009 4.341 4.350 -0.001 0.000 0.267 154 T C 1.838 176.522 174.700 -0.027 0.000 1.039 154 T CA 1.507 63.586 62.100 -0.035 0.000 1.142 154 T CB -0.474 68.379 68.868 -0.025 0.000 0.866 154 T HN 0.293 nan 8.240 nan 0.000 0.444 155 V N 1.231 121.126 119.914 -0.031 0.000 2.255 155 V HA -0.136 3.983 4.120 -0.001 0.000 0.243 155 V C 2.447 178.533 176.094 -0.013 0.000 1.038 155 V CA 1.617 63.908 62.300 -0.016 0.000 1.008 155 V CB -0.650 31.167 31.823 -0.009 0.000 0.645 155 V HN 0.480 nan 8.190 nan 0.000 0.449 156 E N 0.005 120.190 120.200 -0.024 0.000 2.086 156 E HA -0.337 4.013 4.350 -0.001 0.000 0.205 156 E C 2.127 178.717 176.600 -0.016 0.000 1.027 156 E CA 1.948 58.336 56.400 -0.019 0.000 0.830 156 E CB -0.306 29.372 29.700 -0.036 0.000 0.751 156 E HN 0.617 nan 8.360 nan 0.000 0.456 157 D N 0.205 120.591 120.400 -0.022 0.000 2.144 157 D HA -0.175 4.464 4.640 -0.001 0.000 0.199 157 D C 1.760 178.053 176.300 -0.011 0.000 0.984 157 D CA 0.979 54.968 54.000 -0.018 0.000 0.834 157 D CB 0.138 40.925 40.800 -0.021 0.000 0.955 157 D HN 0.069 nan 8.370 nan 0.000 0.465 158 K N -0.076 120.318 120.400 -0.009 0.000 2.155 158 K HA -0.027 4.293 4.320 -0.001 0.000 0.203 158 K C 2.335 178.934 176.600 -0.001 0.000 1.052 158 K CA 0.275 56.560 56.287 -0.004 0.000 0.948 158 K CB 0.198 32.697 32.500 -0.003 0.000 0.728 158 K HN 0.230 nan 8.250 nan 0.000 0.448 159 L N 0.757 121.980 121.223 0.001 0.000 2.127 159 L HA 0.007 4.347 4.340 -0.001 0.000 0.203 159 L C 1.073 177.944 176.870 0.002 0.000 1.080 159 L CA 0.255 55.099 54.840 0.005 0.000 0.768 159 L CB -0.084 41.983 42.059 0.013 0.000 0.924 159 L HN 0.061 nan 8.230 nan 0.000 0.444 160 L N -0.354 120.868 121.223 -0.002 0.000 2.472 160 L HA 0.172 4.511 4.340 -0.001 0.000 0.260 160 L C 1.255 178.122 176.870 -0.005 0.000 1.209 160 L CA -0.273 54.564 54.840 -0.005 0.000 0.817 160 L CB -0.054 42.000 42.059 -0.009 0.000 1.106 160 L HN 0.072 nan 8.230 nan 0.000 0.479 173 G N 0.556 109.356 108.800 -0.001 0.000 2.611 173 G HA2 0.420 4.380 3.960 -0.001 0.000 0.273 173 G HA3 0.420 4.380 3.960 -0.001 0.000 0.273 173 G C 0.298 175.199 174.900 0.002 0.000 1.305 173 G CA 0.645 45.745 45.100 0.000 0.000 1.010 173 G HN 0.701 nan 8.290 nan 0.000 0.509 174 S N -1.230 114.472 115.700 0.003 0.000 2.565 174 S HA 0.204 4.674 4.470 -0.001 0.000 0.274 174 S C 0.894 175.498 174.600 0.006 0.000 1.309 174 S CA -0.463 57.740 58.200 0.004 0.000 1.043 174 S CB 1.158 64.360 63.200 0.005 0.000 0.939 174 S HN 0.494 nan 8.310 nan 0.000 0.504 175 Q N 2.168 121.972 119.800 0.005 0.000 2.356 175 Q HA 0.109 4.448 4.340 -0.001 0.000 0.205 175 Q C 0.508 176.512 176.000 0.007 0.000 0.901 175 Q CA 0.033 55.840 55.803 0.006 0.000 0.938 175 Q CB 0.154 28.895 28.738 0.005 0.000 1.081 175 Q HN 0.689 nan 8.270 nan 0.000 0.517 176 S N 3.380 119.084 115.700 0.007 0.000 2.737 176 S HA -0.002 4.467 4.470 -0.001 0.000 0.315 176 S C -1.287 173.319 174.600 0.009 0.000 1.236 176 S CA -0.930 57.274 58.200 0.007 0.000 1.093 176 S CB 0.641 63.844 63.200 0.006 0.000 0.832 176 S HN 0.095 nan 8.310 nan 0.000 0.507 177 P HA -0.004 nan 4.420 nan 0.000 0.220 177 P C 1.284 178.588 177.300 0.007 0.000 1.152 177 P CA 0.759 63.865 63.100 0.010 0.000 0.812 177 P CB -0.054 31.651 31.700 0.008 0.000 0.792 178 S N 0.049 115.751 115.700 0.004 0.000 2.402 178 S HA -0.090 4.380 4.470 -0.001 0.000 0.229 178 S C 1.868 176.468 174.600 0.001 0.000 1.021 178 S CA 0.617 58.817 58.200 -0.000 0.000 0.974 178 S CB -1.089 62.110 63.200 -0.001 0.000 0.800 178 S HN 0.039 nan 8.310 nan 0.000 0.484 179 L N 1.555 122.781 121.223 0.006 0.000 2.012 179 L HA -0.070 4.270 4.340 -0.001 0.000 0.210 179 L C 2.075 178.955 176.870 0.017 0.000 1.073 179 L CA 1.469 56.315 54.840 0.010 0.000 0.748 179 L CB -0.695 41.370 42.059 0.011 0.000 0.891 179 L HN 0.253 nan 8.230 nan 0.000 0.431 180 L N -1.090 120.148 121.223 0.024 0.000 2.083 180 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 180 L C 2.287 179.172 176.870 0.024 0.000 1.083 180 L CA 1.736 56.603 54.840 0.045 0.000 0.752 180 L CB -0.596 41.494 42.059 0.052 0.000 0.899 180 L HN 0.274 nan 8.230 nan 0.000 0.433 181 L N -0.901 120.316 121.223 -0.009 0.000 2.141 181 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 181 L C 2.497 179.319 176.870 -0.080 0.000 1.094 181 L CA 1.348 56.154 54.840 -0.057 0.000 0.763 181 L CB -0.459 41.576 42.059 -0.040 0.000 0.908 181 L HN 0.396 nan 8.230 nan 0.000 0.437 182 E N 0.513 120.691 120.200 -0.036 0.000 2.077 182 E HA -0.280 4.069 4.350 -0.001 0.000 0.193 182 E C 2.216 178.805 176.600 -0.018 0.000 0.989 182 E CA 1.109 57.497 56.400 -0.020 0.000 0.800 182 E CB -0.025 29.676 29.700 0.001 0.000 0.746 182 E HN 0.280 nan 8.360 nan 0.000 0.452 183 L N 1.554 122.774 121.223 -0.005 0.000 2.013 183 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 183 L C 2.542 179.390 176.870 -0.038 0.000 1.073 183 L CA 2.176 57.037 54.840 0.036 0.000 0.753 183 L CB -0.498 41.638 42.059 0.129 0.000 0.890 183 L HN 0.062 nan 8.230 nan 0.000 0.432 184 R N -1.395 118.900 120.500 -0.341 0.000 2.120 184 R HA -0.203 4.136 4.340 -0.001 0.000 0.234 184 R C 2.281 178.395 176.300 -0.310 0.000 1.123 184 R CA 1.391 57.003 56.100 -0.813 0.000 0.975 184 R CB -0.159 29.417 30.300 -1.207 0.000 0.866 184 R HN 0.415 nan 8.270 nan 0.000 0.446 185 Q N 0.552 120.261 119.800 -0.152 0.000 2.187 185 Q HA 0.025 4.365 4.340 -0.001 0.000 0.199 185 Q C 1.821 177.859 176.000 0.064 0.000 0.957 185 Q CA 1.362 57.136 55.803 -0.047 0.000 0.857 185 Q CB 0.001 28.721 28.738 -0.030 0.000 0.929 185 Q HN 0.440 nan 8.270 nan 0.000 0.453 186 I N 0.493 121.130 120.570 0.112 0.000 2.179 186 I HA -0.281 3.889 4.170 -0.001 0.000 0.242 186 I C 1.447 177.823 176.117 0.432 0.000 1.088 186 I CA 1.335 62.803 61.300 0.281 0.000 1.357 186 I CB -0.303 37.805 38.000 0.179 0.000 1.051 186 I HN 0.162 nan 8.210 nan 0.000 0.409 187 D N 1.112 121.694 120.400 0.304 0.000 2.104 187 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 187 D C 2.240 178.671 176.300 0.219 0.000 0.994 187 D CA 1.704 55.902 54.000 0.330 0.000 0.830 187 D CB -0.230 40.732 40.800 0.271 0.000 0.959 187 D HN 0.362 nan 8.370 nan 0.000 0.452 188 A N 0.860 123.742 122.820 0.105 0.000 1.873 188 A HA -0.162 4.157 4.320 -0.001 0.000 0.215 188 A C 1.841 179.568 177.584 0.239 0.000 1.186 188 A CA 1.638 53.714 52.037 0.065 0.000 0.616 188 A CB -0.451 18.483 19.000 -0.110 0.000 0.823 188 A HN 0.011 nan 8.150 nan 0.000 0.442 189 D N -0.895 119.606 120.400 0.169 0.000 2.144 189 D HA -0.100 4.540 4.640 -0.001 0.000 0.199 189 D C 1.465 177.740 176.300 -0.042 0.000 0.984 189 D CA 1.032 55.066 54.000 0.057 0.000 0.834 189 D CB -0.370 40.422 40.800 -0.013 0.000 0.955 189 D HN 0.476 nan 8.370 nan 0.000 0.465 190 F N 0.040 120.036 119.950 0.076 0.000 2.259 190 F HA -0.073 4.454 4.527 -0.001 0.000 0.298 190 F C 2.312 178.084 175.800 -0.047 0.000 1.088 190 F CA 0.608 58.619 58.000 0.019 0.000 1.358 190 F CB -0.100 38.916 39.000 0.027 0.000 1.040 190 F HN -0.077 nan 8.300 nan 0.000 0.505 191 M N -0.932 118.752 119.600 0.141 0.000 2.200 191 M HA -0.098 4.382 4.480 -0.001 0.000 0.265 191 M C 2.270 178.555 176.300 -0.026 0.000 1.066 191 M CA 1.144 56.489 55.300 0.075 0.000 1.127 191 M CB -1.222 31.475 32.600 0.162 0.000 1.379 191 M HN 0.235 nan 8.290 nan 0.000 0.420 192 L N 0.826 122.019 121.223 -0.050 0.000 2.027 192 L HA -0.116 4.223 4.340 -0.001 0.000 0.206 192 L C 2.174 178.927 176.870 -0.195 0.000 1.074 192 L CA 1.923 56.629 54.840 -0.224 0.000 0.745 192 L CB -0.675 41.248 42.059 -0.228 0.000 0.898 192 L HN 0.161 nan 8.230 nan 0.000 0.433 193 K N -0.928 119.359 120.400 -0.189 0.000 2.152 193 K HA -0.139 4.181 4.320 -0.001 0.000 0.206 193 K C 1.899 178.355 176.600 -0.239 0.000 1.048 193 K CA 1.580 57.737 56.287 -0.216 0.000 0.933 193 K CB -0.289 32.038 32.500 -0.289 0.000 0.721 193 K HN 0.306 nan 8.250 nan 0.000 0.447 194 V N 1.430 121.190 119.914 -0.256 0.000 2.358 194 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 194 V C 1.947 177.836 176.094 -0.342 0.000 1.047 194 V CA 1.672 63.722 62.300 -0.417 0.000 1.035 194 V CB -0.425 31.193 31.823 -0.342 0.000 0.658 194 V HN 0.317 nan 8.190 nan 0.000 0.452 195 E N 0.199 120.265 120.200 -0.223 0.000 2.085 195 E HA -0.221 4.128 4.350 -0.001 0.000 0.194 195 E C 2.200 178.707 176.600 -0.155 0.000 0.994 195 E CA 1.530 57.825 56.400 -0.175 0.000 0.801 195 E CB -0.213 29.384 29.700 -0.171 0.000 0.743 195 E HN 0.521 nan 8.360 nan 0.000 0.453 196 L N 0.289 121.414 121.223 -0.162 0.000 2.007 196 L HA -0.113 4.227 4.340 -0.001 0.000 0.205 196 L C 2.669 179.489 176.870 -0.084 0.000 1.073 196 L CA 0.901 55.667 54.840 -0.123 0.000 0.744 196 L CB -0.608 41.370 42.059 -0.136 0.000 0.898 196 L HN 0.122 nan 8.230 nan 0.000 0.435 197 A N 0.584 123.328 122.820 -0.127 0.000 1.927 197 A HA -0.276 4.044 4.320 -0.001 0.000 0.220 197 A C 2.418 179.993 177.584 -0.014 0.000 1.185 197 A CA 2.754 54.753 52.037 -0.063 0.000 0.639 197 A CB -1.157 17.733 19.000 -0.183 0.000 0.820 197 A HN 0.585 nan 8.150 nan 0.000 0.451 198 T N -3.615 110.864 114.554 -0.124 0.000 2.857 198 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 198 T C 1.807 176.509 174.700 0.003 0.000 1.048 198 T CA 1.781 63.868 62.100 -0.021 0.000 1.139 198 T CB -0.911 67.917 68.868 -0.066 0.000 0.874 198 T HN 0.356 nan 8.240 nan 0.000 0.455 199 T N 1.056 115.605 114.554 -0.009 0.000 2.708 199 T HA -0.133 4.216 4.350 -0.001 0.000 0.266 199 T C 1.818 176.556 174.700 0.063 0.000 1.037 199 T CA 1.721 63.828 62.100 0.011 0.000 1.146 199 T CB -0.588 68.277 68.868 -0.005 0.000 0.865 199 T HN 0.553 nan 8.240 nan 0.000 0.435 200 H N 0.898 119.944 119.070 -0.040 0.000 2.353 200 H HA 0.041 4.596 4.556 -0.001 0.000 0.300 200 H C 2.011 177.322 175.328 -0.027 0.000 1.090 200 H CA 1.020 57.051 56.048 -0.029 0.000 1.327 200 H CB -0.636 29.111 29.762 -0.026 0.000 1.383 200 H HN 0.184 nan 8.280 nan 0.000 0.508 201 L N -0.198 120.992 121.223 -0.055 0.000 2.056 201 L HA -0.103 4.237 4.340 -0.001 0.000 0.207 201 L C 2.312 179.091 176.870 -0.152 0.000 1.078 201 L CA 1.792 56.552 54.840 -0.134 0.000 0.749 201 L CB -0.967 41.078 42.059 -0.023 0.000 0.901 201 L HN 0.164 nan 8.230 nan 0.000 0.433 202 S N -0.954 114.694 115.700 -0.086 0.000 2.383 202 S HA -0.204 4.266 4.470 -0.001 0.000 0.229 202 S C 1.784 176.336 174.600 -0.081 0.000 1.030 202 S CA 1.763 59.914 58.200 -0.083 0.000 1.002 202 S CB -0.587 62.589 63.200 -0.040 0.000 0.829 202 S HN 0.621 nan 8.310 nan 0.000 0.467 203 T N 1.961 116.476 114.554 -0.066 0.000 2.674 203 T HA -0.088 4.261 4.350 -0.001 0.000 0.265 203 T C 1.859 176.508 174.700 -0.085 0.000 1.039 203 T CA 1.590 63.661 62.100 -0.047 0.000 1.150 203 T CB -0.346 68.520 68.868 -0.002 0.000 0.864 203 T HN 0.258 nan 8.240 nan 0.000 0.427 204 M N 1.229 120.729 119.600 -0.167 0.000 2.065 204 M HA -0.090 4.389 4.480 -0.001 0.000 0.259 204 M C 2.181 178.392 176.300 -0.150 0.000 1.069 204 M CA 1.462 56.659 55.300 -0.172 0.000 1.110 204 M CB -0.742 31.703 32.600 -0.257 0.000 1.328 204 M HN 0.065 nan 8.290 nan 0.000 0.405 205 V N 0.426 120.202 119.914 -0.229 0.000 2.287 205 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 205 V C 2.407 178.456 176.094 -0.075 0.000 1.053 205 V CA 2.327 64.455 62.300 -0.286 0.000 1.027 205 V CB -0.855 30.702 31.823 -0.442 0.000 0.646 205 V HN 0.486 nan 8.190 nan 0.000 0.447 206 R N 0.037 120.508 120.500 -0.048 0.000 2.091 206 R HA -0.149 4.191 4.340 -0.001 0.000 0.238 206 R C 2.455 178.784 176.300 0.048 0.000 1.136 206 R CA 1.510 57.620 56.100 0.016 0.000 0.959 206 R CB -0.676 29.629 30.300 0.007 0.000 0.856 206 R HN 0.549 nan 8.270 nan 0.000 0.437 207 A N 0.730 123.567 122.820 0.028 0.000 1.908 207 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 207 A C 2.358 179.998 177.584 0.093 0.000 1.181 207 A CA 1.529 53.595 52.037 0.049 0.000 0.627 207 A CB -0.474 18.541 19.000 0.025 0.000 0.818 207 A HN 0.131 nan 8.150 nan 0.000 0.445 208 V N -0.060 119.920 119.914 0.109 0.000 2.453 208 V HA -0.222 3.898 4.120 -0.001 0.000 0.247 208 V C 2.378 178.631 176.094 0.266 0.000 1.048 208 V CA 1.776 64.197 62.300 0.202 0.000 1.049 208 V CB -0.690 31.292 31.823 0.265 0.000 0.672 208 V HN 0.557 nan 8.190 nan 0.000 0.457 209 I N 0.902 121.621 120.570 0.249 0.000 2.163 209 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 209 I C 2.452 178.708 176.117 0.232 0.000 1.085 209 I CA 2.284 63.731 61.300 0.244 0.000 1.347 209 I CB -0.487 37.628 38.000 0.191 0.000 1.044 209 I HN 0.431 nan 8.210 nan 0.000 0.408 210 N N 0.992 119.795 118.700 0.173 0.000 2.084 210 N HA -0.173 4.567 4.740 -0.001 0.000 0.190 210 N C 1.859 177.465 175.510 0.160 0.000 1.030 210 N CA 1.725 54.865 53.050 0.149 0.000 0.849 210 N CB -0.160 38.390 38.487 0.104 0.000 1.012 210 N HN 0.304 nan 8.380 nan 0.000 0.423 211 A N -0.364 122.550 122.820 0.157 0.000 1.873 211 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 211 A C 2.249 179.941 177.584 0.180 0.000 1.193 211 A CA 1.695 53.819 52.037 0.145 0.000 0.629 211 A CB -1.508 17.572 19.000 0.135 0.000 0.826 211 A HN 0.630 nan 8.150 nan 0.000 0.447 212 Y N 0.353 120.738 120.300 0.140 0.000 2.128 212 Y HA -0.163 4.387 4.550 -0.001 0.000 0.284 212 Y C 1.989 178.033 175.900 0.241 0.000 1.154 212 Y CA 2.049 60.250 58.100 0.169 0.000 1.149 212 Y CB -0.246 38.302 38.460 0.146 0.000 0.976 212 Y HN 0.211 nan 8.280 nan 0.000 0.505 213 L N -0.396 121.044 121.223 0.362 0.000 2.291 213 L HA -0.181 4.158 4.340 -0.001 0.000 0.214 213 L C 2.123 179.159 176.870 0.277 0.000 1.120 213 L CA 0.715 55.771 54.840 0.360 0.000 0.799 213 L CB -0.349 41.907 42.059 0.329 0.000 0.925 213 L HN 0.336 nan 8.230 nan 0.000 0.446 214 L N -0.744 120.569 121.223 0.150 0.000 2.270 214 L HA -0.026 4.314 4.340 -0.001 0.000 0.210 214 L C 1.576 178.424 176.870 -0.037 0.000 1.104 214 L CA 0.640 55.519 54.840 0.065 0.000 0.804 214 L CB -0.139 41.949 42.059 0.049 0.000 0.937 214 L HN 0.334 nan 8.230 nan 0.000 0.450 215 N N -0.811 117.851 118.700 -0.064 0.000 2.184 215 N HA -0.033 4.706 4.740 -0.001 0.000 0.206 215 N C 1.532 176.885 175.510 -0.261 0.000 1.151 215 N CA 0.052 53.012 53.050 -0.151 0.000 0.878 215 N CB 0.338 38.777 38.487 -0.080 0.000 1.014 215 N HN 0.490 nan 8.380 nan 0.000 0.512 216 W N 2.056 123.129 121.300 -0.378 0.000 2.374 216 W HA -0.035 4.625 4.660 -0.001 0.000 0.288 216 W C 1.010 177.369 176.519 -0.266 0.000 1.218 216 W CA 0.389 57.417 57.345 -0.527 0.000 1.245 216 W CB -0.639 28.393 29.460 -0.714 0.000 1.126 216 W HN -0.070 nan 8.180 nan 0.000 0.545 217 K N 0.880 120.694 120.400 -0.978 0.000 2.057 217 K HA -0.131 4.189 4.320 -0.001 0.000 0.207 217 K C 2.215 178.590 176.600 -0.376 0.000 1.049 217 K CA 1.655 57.431 56.287 -0.851 0.000 0.931 217 K CB -0.204 31.682 32.500 -1.024 0.000 0.714 217 K HN -0.062 nan 8.250 nan 0.000 0.440 218 K N 0.824 121.042 120.400 -0.303 0.000 2.296 218 K HA 0.000 4.320 4.320 -0.001 0.000 0.200 218 K C 2.062 178.585 176.600 -0.129 0.000 1.048 218 K CA 0.651 56.827 56.287 -0.185 0.000 0.966 218 K CB -0.006 32.397 32.500 -0.162 0.000 0.754 218 K HN 0.181 nan 8.250 nan 0.000 0.466 219 L N 0.694 121.845 121.223 -0.119 0.000 2.083 219 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 219 L C 2.168 179.033 176.870 -0.008 0.000 1.083 219 L CA 0.823 55.632 54.840 -0.052 0.000 0.752 219 L CB -0.351 41.689 42.059 -0.032 0.000 0.899 219 L HN 0.083 nan 8.230 nan 0.000 0.433 220 I N -1.215 119.359 120.570 0.007 0.000 2.385 220 I HA -0.051 4.119 4.170 -0.001 0.000 0.244 220 I C 0.885 177.001 176.117 -0.002 0.000 1.089 220 I CA 1.010 62.338 61.300 0.047 0.000 1.410 220 I CB -0.524 37.560 38.000 0.139 0.000 1.117 220 I HN 0.257 nan 8.210 nan 0.000 0.429 221 Q N 1.851 121.622 119.800 -0.048 0.000 2.607 221 Q HA 0.272 4.612 4.340 -0.001 0.000 0.247 221 Q C -1.879 174.071 176.000 -0.083 0.000 1.033 221 Q CA -1.645 54.123 55.803 -0.059 0.000 0.769 221 Q CB 1.613 30.313 28.738 -0.064 0.000 1.169 221 Q HN 0.225 nan 8.270 nan 0.000 0.508 222 P HA -0.040 nan 4.420 nan 0.000 0.227 222 P C -0.138 177.117 177.300 -0.075 0.000 1.161 222 P CA 0.650 63.700 63.100 -0.083 0.000 0.788 222 P CB 0.693 32.342 31.700 -0.085 0.000 0.822 223 R N -0.129 120.332 120.500 -0.064 0.000 2.480 223 R HA 0.471 4.811 4.340 -0.001 0.000 0.306 223 R C -0.495 175.773 176.300 -0.053 0.000 0.958 223 R CA -0.323 55.743 56.100 -0.056 0.000 0.861 223 R CB 1.453 31.724 30.300 -0.048 0.000 1.171 223 R HN -0.093 nan 8.270 nan 0.000 0.445 224 T N -0.600 113.921 114.554 -0.054 0.000 2.963 224 T HA 0.447 4.796 4.350 -0.001 0.000 0.343 224 T C 0.305 174.978 174.700 -0.044 0.000 1.146 224 T CA -0.911 61.159 62.100 -0.049 0.000 1.016 224 T CB 1.480 70.317 68.868 -0.053 0.000 1.046 224 T HN 0.700 nan 8.240 nan 0.000 0.496 225 G N 1.006 109.779 108.800 -0.044 0.000 3.749 225 G HA2 0.490 4.449 3.960 -0.001 0.000 0.339 225 G HA3 0.490 4.449 3.960 -0.001 0.000 0.339 225 G C -0.658 174.206 174.900 -0.059 0.000 1.513 225 G CA -0.566 44.506 45.100 -0.047 0.000 1.035 225 G HN 0.639 nan 8.290 nan 0.000 0.480 226 S N 1.282 116.937 115.700 -0.076 0.000 2.596 226 S HA 0.478 4.948 4.470 -0.001 0.000 0.318 226 S C -0.631 173.865 174.600 -0.174 0.000 1.097 226 S CA -0.792 57.330 58.200 -0.130 0.000 1.080 226 S CB 1.093 64.202 63.200 -0.151 0.000 0.991 226 S HN 0.720 nan 8.310 nan 0.000 0.471 227 D N 1.965 122.261 120.400 -0.173 0.000 2.229 227 D HA 0.293 4.933 4.640 -0.001 0.000 0.249 227 D C 0.554 176.692 176.300 -0.270 0.000 1.027 227 D CA -0.403 53.510 54.000 -0.145 0.000 0.923 227 D CB 0.452 41.217 40.800 -0.057 0.000 1.174 227 D HN 0.554 nan 8.370 nan 0.000 0.443 228 H N 1.048 120.111 119.070 -0.011 0.000 2.586 228 H HA 0.161 4.717 4.556 -0.001 0.000 0.273 228 H C 1.198 176.521 175.328 -0.008 0.000 0.997 228 H CA 0.177 56.220 56.048 -0.009 0.000 1.177 228 H CB 0.366 30.122 29.762 -0.009 0.000 1.471 228 H HN 0.429 nan 8.280 nan 0.000 0.538 229 M N 0.452 120.090 119.600 0.064 0.000 2.229 229 M HA -0.037 4.443 4.480 -0.001 0.000 0.264 229 M C 0.555 176.868 176.300 0.021 0.000 1.063 229 M CA 0.885 56.209 55.300 0.039 0.000 1.114 229 M CB 0.414 33.026 32.600 0.021 0.000 1.387 229 M HN -0.130 nan 8.290 nan 0.000 0.420 230 V N 0.210 120.129 119.914 0.007 0.000 2.630 230 V HA 0.507 4.627 4.120 -0.001 0.000 0.305 230 V C -0.034 176.061 176.094 0.001 0.000 1.046 230 V CA -0.366 61.934 62.300 -0.000 0.000 0.934 230 V CB 1.901 33.717 31.823 -0.011 0.000 1.003 230 V HN 0.456 nan 8.190 nan 0.000 0.451 231 S N 0.000 115.702 115.700 0.003 0.000 2.498 231 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 231 S CA 0.000 58.201 58.200 0.002 0.000 1.107 231 S CB 0.000 63.206 63.200 0.009 0.000 0.593 231 S HN 0.000 nan 8.310 nan 0.000 0.517